smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])c4cccnc34)cc2Cl)CC1 ZINC001434885211 1064316681 /nfs/dbraw/zinc/31/66/81/1064316681.db2.gz ZCMOQCKOYHXVMN-UHFFFAOYSA-N 0 1 453.930 4.581 20 5 JJBDMN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C3CCC(C)CC3)CC2)cc1 ZINC001360294818 1065128792 /nfs/dbraw/zinc/12/87/92/1065128792.db2.gz QILFFRDLOZWXNT-UHFFFAOYSA-N 0 1 453.539 4.732 20 5 JJBDMN C[C@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CC(C)(C)[N@@H+](Cc2ccccc2)CC1(C)C ZINC001438060276 1065662133 /nfs/dbraw/zinc/66/21/33/1065662133.db2.gz KOOFEHWBJFRCOC-KRWDZBQOSA-N 0 1 459.974 4.917 20 5 JJBDMN C[C@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CC(C)(C)N(Cc2ccccc2)CC1(C)C ZINC001438060276 1065662140 /nfs/dbraw/zinc/66/21/40/1065662140.db2.gz KOOFEHWBJFRCOC-KRWDZBQOSA-N 0 1 459.974 4.917 20 5 JJBDMN O=C(Nc1n[nH]c2cnc(Br)cc21)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC001438515251 1065727881 /nfs/dbraw/zinc/72/78/81/1065727881.db2.gz QENBMRFLLFDTFK-UHFFFAOYSA-N 0 1 454.240 4.673 20 5 JJBDMN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)c1 ZINC001440575884 1065951471 /nfs/dbraw/zinc/95/14/71/1065951471.db2.gz MXDVPWXXCCNYSE-UHFFFAOYSA-N 0 1 459.911 4.918 20 5 JJBDMN CC(C)(C)N1CCN(C(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC001441969147 1066083453 /nfs/dbraw/zinc/08/34/53/1066083453.db2.gz KNLLIHURTASFKE-UHFFFAOYSA-N 0 1 456.593 4.912 20 5 JJBDMN O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1 ZINC001442724393 1066155662 /nfs/dbraw/zinc/15/56/62/1066155662.db2.gz PXVBUGXICILFSS-UHFFFAOYSA-N 0 1 452.883 4.832 20 5 JJBDMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N(c1ccccc1)C1CCC1 ZINC001454266659 1066260737 /nfs/dbraw/zinc/26/07/37/1066260737.db2.gz LEHSDTYGERCASB-UHFFFAOYSA-N 0 1 451.504 4.595 20 5 JJBDMN Cc1cc(Cn2c(N(C)CCc3cccc([N+](=O)[O-])c3)nnc2C(C)(C)C)cc(N2CCCC2)n1 ZINC001361084464 1066322802 /nfs/dbraw/zinc/32/28/02/1066322802.db2.gz SOCPEHDIKPUDDC-UHFFFAOYSA-N 0 1 477.613 4.515 20 5 JJBDMN CSc1cccc([C@H](NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)c(F)c2)c1 ZINC001457203814 1066788955 /nfs/dbraw/zinc/78/89/55/1066788955.db2.gz NIXGJLDOWHFQMS-FQEVSTJZSA-N 0 1 454.458 4.991 20 5 JJBDMN COc1ccc(CCCN(C)[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC001459346519 1067299686 /nfs/dbraw/zinc/29/96/86/1067299686.db2.gz GDSWHGOTZODDGU-MRXNPFEDSA-N 0 1 454.552 4.619 20 5 JJBDMN Cc1cccc(COc2ccc([C@@H](C)NCCS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC001459828928 1067442581 /nfs/dbraw/zinc/44/25/81/1067442581.db2.gz TUQOUDWBVLOLHE-LJQANCHMSA-N 0 1 454.548 4.607 20 5 JJBDMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N[C@@H](C)c1ccc(OC2CCCC2)c(OC)c1 ZINC001459853253 1067457830 /nfs/dbraw/zinc/45/78/30/1067457830.db2.gz NCKUPYXYTRWUMC-JKSUJKDBSA-N 0 1 457.527 4.611 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC001459867004 1067464690 /nfs/dbraw/zinc/46/46/90/1067464690.db2.gz FDKBPKDDGUUJQW-LJQANCHMSA-N 0 1 457.836 4.955 20 5 JJBDMN CC[C@H](C)COc1cc([N+](=O)[O-])c(CN2C[C@@H](C(=O)OC(C)(C)C)[C@H](C3CC3)C2)cc1OC ZINC001460751202 1067715963 /nfs/dbraw/zinc/71/59/63/1067715963.db2.gz OGDDMGGYQJMPDQ-FFZOFVMBSA-N 0 1 462.587 4.828 20 5 JJBDMN Cc1ccc([C@@H](CN2CCOCC2)NCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 ZINC001461016644 1067762538 /nfs/dbraw/zinc/76/25/38/1067762538.db2.gz JZARLVAZIBBWCL-JOCHJYFZSA-N 0 1 455.942 4.980 20 5 JJBDMN Cc1ccc(Sc2ccc(CNCc3ccccc3CS(C)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC001461339744 1067833498 /nfs/dbraw/zinc/83/34/98/1067833498.db2.gz AFYAORGFQRYPLF-UHFFFAOYSA-N 0 1 456.589 4.889 20 5 JJBDMN COc1cc(CN[C@H]2COc3c(F)cc(F)cc3C2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC001461813265 1067940809 /nfs/dbraw/zinc/94/08/09/1067940809.db2.gz NSXIRLWZUJHWOX-LJQANCHMSA-N 0 1 456.445 4.554 20 5 JJBDMN Cc1cccc(Oc2ccccc2CNS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c1 ZINC001463045960 1068263905 /nfs/dbraw/zinc/26/39/05/1068263905.db2.gz BRKTZSKNPSJUHE-UHFFFAOYSA-N 0 1 450.875 4.967 20 5 JJBDMN Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])c1C ZINC001463663721 1068487755 /nfs/dbraw/zinc/48/77/55/1068487755.db2.gz GTQMAVJLPCYYMR-UHFFFAOYSA-N 0 1 459.911 4.918 20 5 JJBDMN CCN(CC)[C@@H](CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl ZINC001463918704 1068565585 /nfs/dbraw/zinc/56/55/85/1068565585.db2.gz WYKUUXLVDSZZAG-KUHUBIRLSA-N 0 1 454.354 4.868 20 5 JJBDMN O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])NC[C@@H](c1cccc(Cl)c1)N1CCCC1 ZINC001464138142 1068630673 /nfs/dbraw/zinc/63/06/73/1068630673.db2.gz QIBFLGXXRPIBNI-IBGZPJMESA-N 0 1 452.338 4.624 20 5 JJBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CC[C@H]2[C@@H]1CCN2Cc1cccnc1 ZINC001164725083 720385176 /nfs/dbraw/zinc/38/51/76/720385176.db2.gz LRYHZKAOZJOTGZ-OALUTQOASA-N 0 1 469.904 4.823 20 5 JJBDMN CC(C)C[C@H]1CN(CCCc2ccccc2)CCN1C(=O)CSc1ccccc1[N+](=O)[O-] ZINC001436435725 1065318807 /nfs/dbraw/zinc/31/88/07/1065318807.db2.gz YREBXCOOLPEOIN-QFIPXVFZSA-N 0 1 455.624 4.879 20 5 JJBDMN CCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1Cl ZINC001441824426 1066074313 /nfs/dbraw/zinc/07/43/13/1066074313.db2.gz OOXFYHALHXWZBF-UHFFFAOYSA-N 0 1 455.902 4.809 20 5 JJBDMN Cc1ccc([C@@H](CNC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)N2CCCC2)o1 ZINC001442871199 1066235191 /nfs/dbraw/zinc/23/51/91/1066235191.db2.gz IBLDGSYASQRMIV-IEGUWTFLSA-N 0 1 454.571 4.545 20 5 JJBDMN C[C@H](NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]1 ZINC001454220129 1066255823 /nfs/dbraw/zinc/25/58/23/1066255823.db2.gz NFOVCXRYXIZTQW-JTQLQIEISA-N 0 1 455.824 4.823 20 5 JJBDMN CN(C)[C@H](CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)c1ccc(Cl)cc1 ZINC001445081785 1066537595 /nfs/dbraw/zinc/53/75/95/1066537595.db2.gz DIVYSOQIJGPQHY-HSZRJFAPSA-N 0 1 452.942 4.893 20 5 JJBDMN Cc1ccc(Sc2ccc(C(=O)NC[C@@H](c3nc[nH]n3)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC001449472514 1067010863 /nfs/dbraw/zinc/01/08/63/1067010863.db2.gz OERPMCAOBUICKP-HXUWFJFHSA-N 0 1 459.531 4.734 20 5 JJBDMN O=Cc1ccc(OCC(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c([N+](=O)[O-])c1 ZINC001545808595 1067135065 /nfs/dbraw/zinc/13/50/65/1067135065.db2.gz CQUFHQIPUFKAMJ-UHFFFAOYSA-N 0 1 450.838 4.622 20 5 JJBDMN CN(Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C[C@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001459488742 1067337069 /nfs/dbraw/zinc/33/70/69/1067337069.db2.gz NLUDCUAHYYQLCZ-HNNXBMFYSA-N 0 1 452.351 4.504 20 5 JJBDMN C[C@H]1CCCC[C@]1(CNC(=O)OC(C)(C)C)NCc1cccc([N+](=O)[O-])c1Br ZINC001459719861 1067395056 /nfs/dbraw/zinc/39/50/56/1067395056.db2.gz MEFVUMXQJLIFIA-VBKZILBWSA-N 0 1 456.381 4.921 20 5 JJBDMN C[C@@H]1CCCC[C@@]1(CNC(=O)OC(C)(C)C)NCc1cccc([N+](=O)[O-])c1Br ZINC001459719862 1067395113 /nfs/dbraw/zinc/39/51/13/1067395113.db2.gz MEFVUMXQJLIFIA-VLIAUNLRSA-N 0 1 456.381 4.921 20 5 JJBDMN CCOc1ccc(NC(=O)CN[C@@H](CC)c2cc(F)cc(Br)c2)c([N+](=O)[O-])c1 ZINC001459965780 1067509919 /nfs/dbraw/zinc/50/99/19/1067509919.db2.gz XMQILZONIFNSBE-INIZCTEOSA-N 0 1 454.296 4.575 20 5 JJBDMN C[C@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(NC(N)=O)cc1 ZINC001461192661 1067796453 /nfs/dbraw/zinc/79/64/53/1067796453.db2.gz HWEUXDOBJGICHN-LBPRGKRZSA-N 0 1 459.300 4.959 20 5 JJBDMN COc1cc(Br)ccc1CCCNCc1c(Br)cccc1[N+](=O)[O-] ZINC001461381341 1067842892 /nfs/dbraw/zinc/84/28/92/1067842892.db2.gz SBWJFOKMJIKMSI-UHFFFAOYSA-N 0 1 458.150 4.851 20 5 JJBDMN COc1ccc(CN[C@H]2CCOc3c(OC)cccc32)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC001461607192 1067900425 /nfs/dbraw/zinc/90/04/25/1067900425.db2.gz QHJAAUVMTSKNKA-NRFANRHFSA-N 0 1 450.491 4.804 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)C[C@H]3C[C@@H](C)c4c3cccc4C)cc([N+](=O)[O-])c2)CC1 ZINC001462093330 1068001312 /nfs/dbraw/zinc/00/13/12/1068001312.db2.gz OWTSQGZXAMKHNE-WOJBJXKFSA-N 0 1 450.583 4.689 20 5 JJBDMN O=C(NC[C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1)OCc1ccccc1 ZINC001462175685 1068022470 /nfs/dbraw/zinc/02/24/70/1068022470.db2.gz HBMOHPCTVZTMLY-QGZVFWFLSA-N 0 1 451.445 4.752 20 5 JJBDMN CCN(CC)[C@H](CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl ZINC001463918688 1068565712 /nfs/dbraw/zinc/56/57/12/1068565712.db2.gz WYKUUXLVDSZZAG-AUUYWEPGSA-N 0 1 454.354 4.868 20 5 JJBDMN CCCN1CCN(c2ccc(NC(=O)c3c(F)c(C)cc([N+](=O)[O-])c3F)cc2Cl)CC1 ZINC001464472703 1068759400 /nfs/dbraw/zinc/75/94/00/1068759400.db2.gz ZTQQPBAIHBHTGO-UHFFFAOYSA-N 0 1 452.889 4.619 20 5 JJBDMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CCC3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC001464668474 1068818435 /nfs/dbraw/zinc/81/84/35/1068818435.db2.gz MMMZMPNTHWGOQK-UHFFFAOYSA-N 0 1 459.568 4.746 20 5 JJBDMN Cc1nc(CN2CCCC23CCN(c2nc(Cl)nc4ccc([N+](=O)[O-])cc42)CC3)cs1 ZINC001164692768 719806436 /nfs/dbraw/zinc/80/64/36/719806436.db2.gz MJZSONUFLHOTAP-UHFFFAOYSA-N 0 1 458.975 4.591 20 5 JJBDMN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164907973 721700304 /nfs/dbraw/zinc/70/03/04/721700304.db2.gz XQELULOFNBNGOV-QFIPXVFZSA-N 0 1 473.911 4.929 20 5 JJBDMN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164907971 721700730 /nfs/dbraw/zinc/70/07/30/721700730.db2.gz XQELULOFNBNGOV-JOCHJYFZSA-N 0 1 473.911 4.929 20 5 JJBDMN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164911841 721737105 /nfs/dbraw/zinc/73/71/05/721737105.db2.gz KXNPSQZMRIMXKO-JOCHJYFZSA-N 0 1 473.911 4.929 20 5 JJBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc5c(ccc(Cl)c5[N+](=O)[O-])n4)CC3)C2)cc1 ZINC001164940251 721928295 /nfs/dbraw/zinc/92/82/95/721928295.db2.gz UHPOBGDIKSWJTP-UHFFFAOYSA-N 0 1 466.969 4.976 20 5 JJBDMN Cc1ccc(CN2CCOC3(CCN(c4cc(C)nc(-c5ccc([N+](=O)[O-])cc5)n4)CC3)C2)cc1 ZINC001164939964 721931936 /nfs/dbraw/zinc/93/19/36/721931936.db2.gz PGPQBCLOYPNLKO-UHFFFAOYSA-N 0 1 473.577 4.540 20 5 JJBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC[C@]4(CCN4Cc4cccc(F)c4)C3)nn2)ccc1F ZINC001164996963 722211542 /nfs/dbraw/zinc/21/15/42/722211542.db2.gz PFTFYGIKBRIBOR-DEOSSOPVSA-N 0 1 451.477 4.575 20 5 JJBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC[C@@]4(CCN4Cc4cccc(F)c4)C3)nn2)ccc1F ZINC001164996964 722211594 /nfs/dbraw/zinc/21/15/94/722211594.db2.gz PFTFYGIKBRIBOR-XMMPIXPASA-N 0 1 451.477 4.575 20 5 JJBDMN CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1n[nH]c(C(C)C)c1[N+](=O)[O-] ZINC001441070360 1066005667 /nfs/dbraw/zinc/00/56/67/1066005667.db2.gz YUSHMKDJUBVUFU-UHFFFAOYSA-N 0 1 458.540 4.753 20 5 JJBDMN O=C(CSc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc2nc(CN3CCCCC3)[nH]c2c1 ZINC001443385116 1066303978 /nfs/dbraw/zinc/30/39/78/1066303978.db2.gz IRCAGKWPFCQZDD-UHFFFAOYSA-N 0 1 459.959 4.841 20 5 JJBDMN Cc1ccc(-c2nnc(N(Cc3ccc([N+](=O)[O-])cc3)C(C)C)n2C[C@@H](C(C)C)N2CCOCC2)o1 ZINC001361191485 1066518013 /nfs/dbraw/zinc/51/80/13/1066518013.db2.gz VDVDVJAGWIHXHO-QHCPKHFHSA-N 0 1 496.612 4.527 20 5 JJBDMN Cc1ccc(-c2nnc(N(Cc3ccc([N+](=O)[O-])cc3)C(C)C)n2C[C@H]2CN(CC(C)C)CCO2)o1 ZINC001361191559 1066518643 /nfs/dbraw/zinc/51/86/43/1066518643.db2.gz YDVZCBUSVDWLDS-HSZRJFAPSA-N 0 1 496.612 4.527 20 5 JJBDMN O=C(Nc1cc(O)c(Br)cc1Br)c1c[nH]c2cccc([N+](=O)[O-])c21 ZINC001457786865 1066919867 /nfs/dbraw/zinc/91/98/67/1066919867.db2.gz MUODVBFQOHPYGW-UHFFFAOYSA-N 0 1 455.062 4.559 20 5 JJBDMN O=C(Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC001458079599 1066969157 /nfs/dbraw/zinc/96/91/57/1066969157.db2.gz DZKSQRXJSLDMPC-UHFFFAOYSA-N 0 1 455.343 4.952 20 5 JJBDMN CCCC1CCC(N(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC001448925584 1066970533 /nfs/dbraw/zinc/97/05/33/1066970533.db2.gz ZBLZYCWTZQFKEQ-UHFFFAOYSA-N 0 1 459.568 4.827 20 5 JJBDMN CCC(CC)[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCCC[C@H](C)C1)N1CCOCC1 ZINC001545804811 1067116913 /nfs/dbraw/zinc/11/69/13/1067116913.db2.gz BTCFYJUALPCYQA-RDPSFJRHSA-N 0 1 484.645 4.617 20 5 JJBDMN CCC(CC)[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCCC[C@@H](C)C1)N1CCOCC1 ZINC001545804812 1067116942 /nfs/dbraw/zinc/11/69/42/1067116942.db2.gz BTCFYJUALPCYQA-YKSBVNFPSA-N 0 1 484.645 4.617 20 5 JJBDMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@@H](CC(C)(C)C)C3)cc2)cc1[N+](=O)[O-] ZINC001451591649 1067180472 /nfs/dbraw/zinc/18/04/72/1067180472.db2.gz QLQVQCSQQXAUJW-KRWDZBQOSA-N 0 1 459.568 4.602 20 5 JJBDMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@H](CC(C)(C)C)C3)cc2)cc1[N+](=O)[O-] ZINC001451591661 1067180480 /nfs/dbraw/zinc/18/04/80/1067180480.db2.gz QLQVQCSQQXAUJW-QGZVFWFLSA-N 0 1 459.568 4.602 20 5 JJBDMN C[C@H]1CCCC[C@@]1(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])cc1Br ZINC001459723685 1067396076 /nfs/dbraw/zinc/39/60/76/1067396076.db2.gz UQWYRNVENIUFNT-XOBRGWDASA-N 0 1 456.381 4.921 20 5 JJBDMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CN[C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC001459838869 1067447596 /nfs/dbraw/zinc/44/75/96/1067447596.db2.gz ZPMCOCUSWPRXCW-INIZCTEOSA-N 0 1 450.470 4.584 20 5 JJBDMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N[C@H](C)c1ccc(OC2CCCC2)c(OC)c1 ZINC001459853250 1067457785 /nfs/dbraw/zinc/45/77/85/1067457785.db2.gz NCKUPYXYTRWUMC-HZPDHXFCSA-N 0 1 457.527 4.611 20 5 JJBDMN CCOc1ccc(NC(=O)CN[C@H](CC)c2cc(F)cc(Br)c2)c([N+](=O)[O-])c1 ZINC001459965782 1067509993 /nfs/dbraw/zinc/50/99/93/1067509993.db2.gz XMQILZONIFNSBE-MRXNPFEDSA-N 0 1 454.296 4.575 20 5 JJBDMN O=C(CN[C@@H](c1cc(F)cc(Br)c1)C1CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001459997729 1067520338 /nfs/dbraw/zinc/52/03/38/1067520338.db2.gz OIAVMLIUPRYVHM-GOSISDBHSA-N 0 1 456.699 4.829 20 5 JJBDMN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCc2cnc(C(F)(F)F)nc2)cc1 ZINC001461633693 1067906158 /nfs/dbraw/zinc/90/61/58/1067906158.db2.gz QMRJEFCZABLEMB-UHFFFAOYSA-N 0 1 454.412 4.546 20 5 JJBDMN Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(-c2ccnn2C)c1 ZINC001462002225 1067978095 /nfs/dbraw/zinc/97/80/95/1067978095.db2.gz PNKHPOHBYRRQKX-UHFFFAOYSA-N 0 1 459.472 4.645 20 5 JJBDMN Cc1cc(CNCc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1I ZINC001462160950 1068019122 /nfs/dbraw/zinc/01/91/22/1068019122.db2.gz FCXILPDGPFWYEB-UHFFFAOYSA-N 0 1 450.198 4.816 20 5 JJBDMN O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NC1(c2ccc(Br)cc2)CCCCC1 ZINC001464059723 1068602364 /nfs/dbraw/zinc/60/23/64/1068602364.db2.gz RIUJXPOJIYNOSQ-UHFFFAOYSA-N 0 1 457.321 4.634 20 5 JJBDMN O=[N+]([O-])c1c(Cl)ccc2nc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)ccc21 ZINC001164696605 719894084 /nfs/dbraw/zinc/89/40/84/719894084.db2.gz GFQBINMIRWMTMH-UHFFFAOYSA-N 0 1 458.971 4.729 20 5 JJBDMN O=C(Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1)c1ccc(OC(F)F)c([N+](=O)[O-])c1 ZINC001435606680 1064869596 /nfs/dbraw/zinc/86/95/96/1064869596.db2.gz RRRVZUWRNUSLIH-UHFFFAOYSA-N 0 1 451.389 4.901 20 5 JJBDMN O=C(Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1)c1ccc(OC(F)F)c([N+](=O)[O-])c1 ZINC001435606680 1064869601 /nfs/dbraw/zinc/86/96/01/1064869601.db2.gz RRRVZUWRNUSLIH-UHFFFAOYSA-N 0 1 451.389 4.901 20 5 JJBDMN CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1nnc(C(C)(C)C)n1C[C@@H](c1ccco1)N(C)C ZINC001360116030 1064999459 /nfs/dbraw/zinc/99/94/59/1064999459.db2.gz RPXLRLONXXOILV-FQEVSTJZSA-N 0 1 454.575 4.795 20 5 JJBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)c3cccc(-c4c(F)cccc4F)c3)c2)CC1 ZINC001439680446 1065856433 /nfs/dbraw/zinc/85/64/33/1065856433.db2.gz RXIHCQQHXHTDNQ-UHFFFAOYSA-N 0 1 452.461 4.544 20 5 JJBDMN O=C(Nc1cccc2c1CCCC2)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC001440825814 1065981937 /nfs/dbraw/zinc/98/19/37/1065981937.db2.gz GGLULPDHRPQKQX-UHFFFAOYSA-N 0 1 451.504 4.527 20 5 JJBDMN Cc1ccc(CN(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)s1 ZINC001361250517 1066597311 /nfs/dbraw/zinc/59/73/11/1066597311.db2.gz YOBYOOZQHVMEAW-HDICACEKSA-N 0 1 498.653 4.747 20 5 JJBDMN COc1cc(Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)c(Cl)cc1[N+](=O)[O-] ZINC001458116180 1066980422 /nfs/dbraw/zinc/98/04/22/1066980422.db2.gz CFOFBZMXVZVQOW-UHFFFAOYSA-N 0 1 453.930 4.718 20 5 JJBDMN O=C(c1cc(O)cc([N+](=O)[O-])c1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC001546011742 1066985517 /nfs/dbraw/zinc/98/55/17/1066985517.db2.gz QSIIWGZQVTWCBA-QHCPKHFHSA-N 0 1 451.910 4.501 20 5 JJBDMN CC(C)(C)OC(=O)N1CCC(c2cc(C3CCN(c4ccccc4[N+](=O)[O-])CC3)[nH]n2)CC1 ZINC001458425926 1067058060 /nfs/dbraw/zinc/05/80/60/1067058060.db2.gz IGOVNORRGIQZCS-UHFFFAOYSA-N 0 1 455.559 4.816 20 5 JJBDMN CCC(CC)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCCC[C@@H](C)C1)N1CCOCC1 ZINC001545804810 1067116899 /nfs/dbraw/zinc/11/68/99/1067116899.db2.gz BTCFYJUALPCYQA-HYBUGGRVSA-N 0 1 484.645 4.617 20 5 JJBDMN CCN1[C@H](C)CN(C(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)C[C@@H]1C ZINC001452574426 1067235580 /nfs/dbraw/zinc/23/55/80/1067235580.db2.gz RMTUJKCGFMMKGP-GASCZTMLSA-N 0 1 456.593 4.910 20 5 JJBDMN Cc1cnn(CCCCCN2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1 ZINC001459312960 1067290961 /nfs/dbraw/zinc/29/09/61/1067290961.db2.gz MBGIJHYOLQBKOC-UHFFFAOYSA-N 0 1 453.612 4.816 20 5 JJBDMN CC1CCC(N(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)Cc2ccc3c(c2)OCO3)CC1 ZINC001459423625 1067321838 /nfs/dbraw/zinc/32/18/38/1067321838.db2.gz DVPFLCFHXBQPBP-UHFFFAOYSA-N 0 1 459.930 4.996 20 5 JJBDMN CC(C)(C)OC(=O)N1c2ccccc2[C@@H](NCCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1(C)C ZINC001460683624 1067700652 /nfs/dbraw/zinc/70/06/52/1067700652.db2.gz MVGVSSNHDZNTNC-OAQYLSRUSA-N 0 1 454.527 4.788 20 5 JJBDMN CC(C)(C)OC(=O)N1c2ccccc2[C@H](NCCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1(C)C ZINC001460683623 1067700689 /nfs/dbraw/zinc/70/06/89/1067700689.db2.gz MVGVSSNHDZNTNC-NRFANRHFSA-N 0 1 454.527 4.788 20 5 JJBDMN CC[C@@]1(C(=O)OC(C)(C)C)CCCN(Cc2cc(OC)c(OCC(F)F)cc2[N+](=O)[O-])C1 ZINC001460868196 1067738482 /nfs/dbraw/zinc/73/84/82/1067738482.db2.gz DEDAILBPOANLEQ-JOCHJYFZSA-N 0 1 458.502 4.581 20 5 JJBDMN CN1CCN(CCOc2ccc(NCc3ccc(-c4ccc([N+](=O)[O-])cc4)s3)cc2)CC1 ZINC001461245863 1067808888 /nfs/dbraw/zinc/80/88/88/1067808888.db2.gz CDECVGFXEJEYIU-UHFFFAOYSA-N 0 1 452.580 4.562 20 5 JJBDMN O=C1C[C@@H](NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)CN1Cc1ccccc1C(F)(F)F ZINC001461406159 1067847789 /nfs/dbraw/zinc/84/77/89/1067847789.db2.gz FLCINNUPOTWAGR-QGZVFWFLSA-N 0 1 459.424 4.764 20 5 JJBDMN O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(CNCc2cccc(N3CCOCC3)n2)cc1 ZINC001461446618 1067858695 /nfs/dbraw/zinc/85/86/95/1067858695.db2.gz FARWKOIKBJCCIB-UHFFFAOYSA-N 0 1 454.914 4.562 20 5 JJBDMN O=[N+]([O-])c1ccc(C[N@H+](Cc2cc(Br)c([O-])c(Br)c2)C2CC2)cc1 ZINC001461867527 1067950535 /nfs/dbraw/zinc/95/05/35/1067950535.db2.gz NIBRDEJHCCJPSN-UHFFFAOYSA-N 0 1 456.134 4.990 20 5 JJBDMN CC(C)(C)c1nn(-c2ccccc2Cl)cc1CN1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001461869469 1067950936 /nfs/dbraw/zinc/95/09/36/1067950936.db2.gz JKZOURVFVRRASR-QGZVFWFLSA-N 0 1 454.962 4.813 20 5 JJBDMN Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c(O[C@@H](C)CC(C)C)c1 ZINC001463330921 1068358799 /nfs/dbraw/zinc/35/87/99/1068358799.db2.gz KWXJUWMZBDOLAS-AWEZNQCLSA-N 0 1 458.939 4.988 20 5 JJBDMN O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC001436630803 1065408153 /nfs/dbraw/zinc/40/81/53/1065408153.db2.gz DWVDBKAWAMRMLE-JTHBVZDNSA-N 0 1 453.901 4.785 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)c3sccc3-c3ccccc3)cc([N+](=O)[O-])c2)CC1 ZINC001438314525 1065707568 /nfs/dbraw/zinc/70/75/68/1065707568.db2.gz HAFWZUCFTSULIV-UHFFFAOYSA-N 0 1 450.564 4.742 20 5 JJBDMN Cc1ccc([C@H](CNC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)N2CCCC2)o1 ZINC001442871189 1066235275 /nfs/dbraw/zinc/23/52/75/1066235275.db2.gz IBLDGSYASQRMIV-BSRJHKFKSA-N 0 1 454.571 4.545 20 5 JJBDMN Cc1ccc(CN(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)N2C[C@H](C)O[C@@H](C)C2)s1 ZINC001361250519 1066597437 /nfs/dbraw/zinc/59/74/37/1066597437.db2.gz YOBYOOZQHVMEAW-ROUUACIJSA-N 0 1 498.653 4.747 20 5 JJBDMN C[C@@H]1[C@H](C)N(C(=O)C/C(=C\c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCN1C ZINC001446965877 1066759767 /nfs/dbraw/zinc/75/97/67/1066759767.db2.gz IYDJVDQUSVXEFI-RNGVDHTISA-N 0 1 450.564 4.686 20 5 JJBDMN CN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)[C@H]1CCCN(Cc2ccccc2)C1 ZINC001457540151 1066855718 /nfs/dbraw/zinc/85/57/18/1066855718.db2.gz SAPXWQXCTUTXAI-DEOSSOPVSA-N 0 1 458.562 4.944 20 5 JJBDMN O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)c1cccc([N+](=O)[O-])c1Br ZINC001457634825 1066887992 /nfs/dbraw/zinc/88/79/92/1066887992.db2.gz VXOMGWCDDLHOHD-HXUWFJFHSA-N 0 1 451.280 4.753 20 5 JJBDMN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)cc1OC ZINC001458119158 1066981220 /nfs/dbraw/zinc/98/12/20/1066981220.db2.gz PICZQPOQNIEKBN-UHFFFAOYSA-N 0 1 459.462 4.707 20 5 JJBDMN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)cc1OC ZINC001458119158 1066981229 /nfs/dbraw/zinc/98/12/29/1066981229.db2.gz PICZQPOQNIEKBN-UHFFFAOYSA-N 0 1 459.462 4.707 20 5 JJBDMN CCCN1CCN(c2ccc(Nc3ncc(Br)cc3[N+](=O)[O-])cc2Cl)CC1 ZINC001458134751 1066985172 /nfs/dbraw/zinc/98/51/72/1066985172.db2.gz HRLOYFQHSLBGLF-UHFFFAOYSA-N 0 1 454.756 4.681 20 5 JJBDMN CN(Cc1ccccc1)C1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C1 ZINC001449331837 1067000957 /nfs/dbraw/zinc/00/09/57/1067000957.db2.gz LXTYMOLLILNSEV-UHFFFAOYSA-N 0 1 451.910 4.997 20 5 JJBDMN CCOC(=O)c1cc([N+](=O)[O-])c(N[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)cc1C ZINC001458191373 1067001148 /nfs/dbraw/zinc/00/11/48/1067001148.db2.gz BPEMBHMSGZDXNA-QGZVFWFLSA-N 0 1 451.445 4.785 20 5 JJBDMN CN(CCN1CCN(Cc2ccccc2)CC1)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC001458372266 1067044782 /nfs/dbraw/zinc/04/47/82/1067044782.db2.gz OHWXXBYLZFNVRR-UHFFFAOYSA-N 0 1 456.896 4.521 20 5 JJBDMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC[C@H]1c1cc(F)cc(Br)c1 ZINC001459911469 1067486326 /nfs/dbraw/zinc/48/63/26/1067486326.db2.gz VHHOTOKARGGTPD-IBGZPJMESA-N 0 1 450.308 4.971 20 5 JJBDMN CC[C@H](N[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1cc(F)cc(Br)c1 ZINC001459964821 1067509610 /nfs/dbraw/zinc/50/96/10/1067509610.db2.gz UHKGGBKMNAGFAC-BZNIZROVSA-N 0 1 454.296 4.573 20 5 JJBDMN CCOc1cc(CN2CCC([C@H]3N(C(=O)OC(C)(C)C)CC34CCC4)CC2)ccc1[N+](=O)[O-] ZINC001460685375 1067701527 /nfs/dbraw/zinc/70/15/27/1067701527.db2.gz QCVJDFIZWGYJBH-JOCHJYFZSA-N 0 1 459.587 4.995 20 5 JJBDMN Cc1c(Br)cc(C(=O)Nc2nc3c(s2)CN(C(C)(C)C)CC3)cc1[N+](=O)[O-] ZINC001461065944 1067774674 /nfs/dbraw/zinc/77/46/74/1067774674.db2.gz WSLBNKXEDGOWKH-UHFFFAOYSA-N 0 1 453.362 4.531 20 5 JJBDMN O=C1C[C@@H](NCc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)CN1c1ccccc1 ZINC001461442211 1067857205 /nfs/dbraw/zinc/85/72/05/1067857205.db2.gz OOWCKMKPHKFTAT-CQSZACIVSA-N 0 1 456.296 4.512 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)C3(c4ccccc4C)CCCC3)cc([N+](=O)[O-])c2)CC1 ZINC001462088908 1067999671 /nfs/dbraw/zinc/99/96/71/1067999671.db2.gz GQBJBXUGCLLXDE-UHFFFAOYSA-N 0 1 450.583 4.520 20 5 JJBDMN Cc1ccc([C@@H]2OCCC[C@H]2CNS(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1 ZINC001463184826 1068312932 /nfs/dbraw/zinc/31/29/32/1068312932.db2.gz JOMVOQLESSJFEJ-KSSFIOAISA-N 0 1 459.351 4.656 20 5 JJBDMN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC001463847080 1068546576 /nfs/dbraw/zinc/54/65/76/1068546576.db2.gz SMWATCONSXVSOK-HNNXBMFYSA-N 0 1 455.323 4.694 20 5 JJBDMN CC(C)(C)c1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC001464506535 1068767972 /nfs/dbraw/zinc/76/79/72/1068767972.db2.gz KSOBOXJKFVIYKV-UHFFFAOYSA-N 0 1 453.520 4.945 20 5 JJBDMN O=[N+]([O-])c1ccc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1-c1ccc(F)cc1 ZINC001164912599 721737190 /nfs/dbraw/zinc/73/71/90/721737190.db2.gz OHVWANBJYWUNSK-XMMPIXPASA-N 0 1 483.494 4.929 20 5 JJBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc(-c5ccc(Cl)c([N+](=O)[O-])c5)nn4)CC3)C2)cc1 ZINC001164939018 721932757 /nfs/dbraw/zinc/93/27/57/721932757.db2.gz HBXFZPRTTGQQDS-UHFFFAOYSA-N 0 1 493.995 4.885 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)c3ccc(-c4ccc(C)o4)s3)cc([N+](=O)[O-])c2)CC1 ZINC001438315586 1065708041 /nfs/dbraw/zinc/70/80/41/1065708041.db2.gz NDQGHWILGMPIID-UHFFFAOYSA-N 0 1 454.552 4.643 20 5 JJBDMN CCCN1CCN(c2ccc(NC(=O)CCCNc3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 ZINC001442252835 1066108449 /nfs/dbraw/zinc/10/84/49/1066108449.db2.gz VVPAYCPHAWSNFI-UHFFFAOYSA-N 0 1 459.978 4.611 20 5 JJBDMN CCN1CCN(c2ccc(NC(=O)c3cc(F)c(Cl)c([N+](=O)[O-])c3Cl)cc2F)CC1 ZINC001455084376 1066359112 /nfs/dbraw/zinc/35/91/12/1066359112.db2.gz HZQRYVKHYBCBCW-UHFFFAOYSA-N 0 1 459.280 4.574 20 5 JJBDMN O=C(c1n[nH]c(-c2ccccc2)c1Br)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC001444263265 1066438455 /nfs/dbraw/zinc/43/84/55/1066438455.db2.gz FTLRDBUDWBQPFM-IBGZPJMESA-N 0 1 459.325 4.635 20 5 JJBDMN Cc1ccc(-c2nnc(N(Cc3ccc([N+](=O)[O-])cc3)C(C)C)n2C[C@@H]2CN(CC(C)C)CCO2)o1 ZINC001361191560 1066518620 /nfs/dbraw/zinc/51/86/20/1066518620.db2.gz YDVZCBUSVDWLDS-QHCPKHFHSA-N 0 1 496.612 4.527 20 5 JJBDMN Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(Br)cc2[nH]1 ZINC001457020341 1066745492 /nfs/dbraw/zinc/74/54/92/1066745492.db2.gz RSVWIBIIZZIQRI-UHFFFAOYSA-N 0 1 454.078 4.557 20 5 JJBDMN CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1cc(Br)cc([N+](=O)[O-])c1Cl ZINC001457573247 1066867814 /nfs/dbraw/zinc/86/78/14/1066867814.db2.gz GPUZYCPEPHLYAJ-UHFFFAOYSA-N 0 1 450.680 4.611 20 5 JJBDMN O=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(C2CCCCC2)CC1 ZINC001546027274 1067135356 /nfs/dbraw/zinc/13/53/56/1067135356.db2.gz TVDGJOLWGJMGEG-UHFFFAOYSA-N 0 1 456.974 4.951 20 5 JJBDMN COc1ccc(CCCN(C)[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC001459346512 1067299575 /nfs/dbraw/zinc/29/95/75/1067299575.db2.gz GDSWHGOTZODDGU-INIZCTEOSA-N 0 1 454.552 4.619 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)[C@@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC001459870662 1067467296 /nfs/dbraw/zinc/46/72/96/1067467296.db2.gz PDYWNQWVBKOIPU-IEBWSBKVSA-N 0 1 451.445 4.829 20 5 JJBDMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC[C@@H]1c1cc(F)cc(Br)c1 ZINC001459911471 1067486717 /nfs/dbraw/zinc/48/67/17/1067486717.db2.gz VHHOTOKARGGTPD-LJQANCHMSA-N 0 1 450.308 4.971 20 5 JJBDMN COc1cc(CN(Cc2cccc(Br)c2)C2CCOCC2)c([N+](=O)[O-])cc1F ZINC001459954166 1067505738 /nfs/dbraw/zinc/50/57/38/1067505738.db2.gz UECZBTUCOHCDEN-UHFFFAOYSA-N 0 1 453.308 4.686 20 5 JJBDMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN[C@H](CC1CC1)c1cc(F)cc(Br)c1 ZINC001459996593 1067519948 /nfs/dbraw/zinc/51/99/48/1067519948.db2.gz VPDIUXNZAWMRHM-LJQANCHMSA-N 0 1 450.308 4.874 20 5 JJBDMN O=C(CNC1(c2cccc(C(F)(F)F)c2)CCOCC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001460028893 1067533711 /nfs/dbraw/zinc/53/37/11/1067533711.db2.gz JUPPERJYOWAONI-UHFFFAOYSA-N 0 1 457.836 4.501 20 5 JJBDMN O=[N+]([O-])c1ccc(CN2CC[C@H](Cc3cccc(I)c3)C2)c(Cl)c1 ZINC001460135134 1067561551 /nfs/dbraw/zinc/56/15/51/1067561551.db2.gz MOJXEPMERIFAIJ-CQSZACIVSA-N 0 1 456.711 4.917 20 5 JJBDMN CC(C)(C)OC(=O)N1CC[C@H](NCc2ccc([N+](=O)[O-])cc2Br)C12CCCC2 ZINC001460358609 1067617443 /nfs/dbraw/zinc/61/74/43/1067617443.db2.gz AHGVGYJGXAJYFL-KRWDZBQOSA-N 0 1 454.365 4.769 20 5 JJBDMN O=C(CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC001460723375 1067709514 /nfs/dbraw/zinc/70/95/14/1067709514.db2.gz GJLZSTWFWZOPRL-GOSISDBHSA-N 0 1 457.874 4.719 20 5 JJBDMN O=C(CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC001460723376 1067709872 /nfs/dbraw/zinc/70/98/72/1067709872.db2.gz GJLZSTWFWZOPRL-SFHVURJKSA-N 0 1 457.874 4.719 20 5 JJBDMN CC[C@@H](C)COc1cc([N+](=O)[O-])c(CN2C[C@@H](C(=O)OC(C)(C)C)[C@H](C3CC3)C2)cc1OC ZINC001460751210 1067716158 /nfs/dbraw/zinc/71/61/58/1067716158.db2.gz OGDDMGGYQJMPDQ-LSTHTHJFSA-N 0 1 462.587 4.828 20 5 JJBDMN COc1cc(CN[C@](C)(CO)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1 ZINC001461687972 1067918656 /nfs/dbraw/zinc/91/86/56/1067918656.db2.gz PPLDXOJSVMWRHH-XMMPIXPASA-N 0 1 456.926 4.833 20 5 JJBDMN C[N@@H+](Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncccc2c1[N+](=O)[O-])C1CCCCC1 ZINC001462778243 1068165365 /nfs/dbraw/zinc/16/53/65/1068165365.db2.gz QQHUJSKOTGMSJN-UHFFFAOYSA-N 0 1 454.552 4.708 20 5 JJBDMN CC[C@H](NS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-])c1nc(-c2ccccc2)c[nH]1 ZINC001462983733 1068239390 /nfs/dbraw/zinc/23/93/90/1068239390.db2.gz OGVOGBWFXOOVGM-AWEZNQCLSA-N 0 1 455.323 4.721 20 5 JJBDMN CCC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC001463916809 1068564968 /nfs/dbraw/zinc/56/49/68/1068564968.db2.gz GHYWHGHOUHXHQK-QFIPXVFZSA-N 0 1 453.520 4.667 20 5 JJBDMN O=[N+]([O-])c1ccc2nc(Cl)cc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)c2c1 ZINC001164705858 719898422 /nfs/dbraw/zinc/89/84/22/719898422.db2.gz DLUPHTHMZMPNSS-UHFFFAOYSA-N 0 1 458.971 4.729 20 5 JJBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4ccc(Cl)nc4c3n2)[C@@H]2CCCO[C@H]12 ZINC001164807978 721557224 /nfs/dbraw/zinc/55/72/24/721557224.db2.gz UCSGDSDWXACSAH-YPCDYVTLSA-N 0 1 459.981 4.700 20 5 JJBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4ccc(Cl)nc4c3n2)[C@@H]2CCCO[C@@H]12 ZINC001164807921 721557714 /nfs/dbraw/zinc/55/77/14/721557714.db2.gz UCSGDSDWXACSAH-IPVFLDMMSA-N 0 1 459.981 4.700 20 5 JJBDMN COc1cccc(OC)c1CN1CCC(N(C)c2cc(C)c3cc([N+](=O)[O-])ccc3n2)CC1 ZINC001165023493 721839362 /nfs/dbraw/zinc/83/93/62/721839362.db2.gz ZRFHCUQBOALNCB-UHFFFAOYSA-N 0 1 450.539 4.569 20 5 JJBDMN Cc1ccc(CN2CCOC3(CCN(c4nc5ccccc5c(Cl)c4[N+](=O)[O-])CC3)C2)cc1 ZINC001164940554 721925269 /nfs/dbraw/zinc/92/52/69/721925269.db2.gz TWBHRJFUABFHSU-UHFFFAOYSA-N 0 1 466.969 4.976 20 5 JJBDMN CSc1cccc(C(=O)Nc2ccc(NC(=O)CN3CCCCCCC3)cc2)c1[N+](=O)[O-] ZINC001435013113 1064429815 /nfs/dbraw/zinc/42/98/15/1064429815.db2.gz MESREOXTLXOTBD-UHFFFAOYSA-N 0 1 456.568 4.774 20 5 JJBDMN CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1nnc(C(C)(C)C)n1C[C@H](c1ccco1)N(C)C ZINC001360116031 1064999596 /nfs/dbraw/zinc/99/95/96/1064999596.db2.gz RPXLRLONXXOILV-HXUWFJFHSA-N 0 1 454.575 4.795 20 5 JJBDMN CCC[C@@H](C(=O)N(C)c1cc([N+](=O)[O-])cc(N2CCN(CC)CC2)c1)c1ccc(Cl)cc1 ZINC001438313586 1065707619 /nfs/dbraw/zinc/70/76/19/1065707619.db2.gz DUNOUVQZWMXQHD-HSZRJFAPSA-N 0 1 458.990 4.937 20 5 JJBDMN CN(C)[C@H](CNC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccsc1 ZINC001441004828 1066000023 /nfs/dbraw/zinc/00/00/23/1066000023.db2.gz IKFDYQQHBRJPQH-OAQYLSRUSA-N 0 1 458.971 4.955 20 5 JJBDMN CC(C)c1cc([C@@H]2CCCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)n[nH]1 ZINC001455465095 1066394937 /nfs/dbraw/zinc/39/49/37/1066394937.db2.gz UDCNWZNVQRFCCN-CQSZACIVSA-N 0 1 453.465 4.668 20 5 JJBDMN CN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC001457540156 1066855845 /nfs/dbraw/zinc/85/58/45/1066855845.db2.gz SAPXWQXCTUTXAI-XMMPIXPASA-N 0 1 458.562 4.944 20 5 JJBDMN O=C(Nc1cc(O)c(Br)cc1Br)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC001457789456 1066920520 /nfs/dbraw/zinc/92/05/20/1066920520.db2.gz SXKGHPJRAQOFGA-UHFFFAOYSA-N 0 1 450.470 4.731 20 5 JJBDMN CCC(CC)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCCC[C@H](C)C1)N1CCOCC1 ZINC001545804809 1067116971 /nfs/dbraw/zinc/11/69/71/1067116971.db2.gz BTCFYJUALPCYQA-GBXCKJPGSA-N 0 1 484.645 4.617 20 5 JJBDMN C[C@H]1CCCC[C@]1(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])cc1Br ZINC001459722989 1067395817 /nfs/dbraw/zinc/39/58/17/1067395817.db2.gz UQWYRNVENIUFNT-VBKZILBWSA-N 0 1 456.381 4.921 20 5 JJBDMN C[C@@H]1CCCC[C@@]1(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])cc1Br ZINC001459723676 1067395913 /nfs/dbraw/zinc/39/59/13/1067395913.db2.gz UQWYRNVENIUFNT-VLIAUNLRSA-N 0 1 456.381 4.921 20 5 JJBDMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N[C@@H](C)c1ccc(OC2CCCC2)c(OC)c1 ZINC001459853248 1067457816 /nfs/dbraw/zinc/45/78/16/1067457816.db2.gz NCKUPYXYTRWUMC-HOTGVXAUSA-N 0 1 457.527 4.611 20 5 JJBDMN CC[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC001459862346 1067462007 /nfs/dbraw/zinc/46/20/07/1067462007.db2.gz AURLTEUHTAQVLR-NRFANRHFSA-N 0 1 450.470 4.666 20 5 JJBDMN O=[N+]([O-])c1ccccc1OC[C@H](O)CN[C@@H](CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001459916833 1067489497 /nfs/dbraw/zinc/48/94/97/1067489497.db2.gz OMXKVTPNCATDOH-CABCVRRESA-N 0 1 452.351 4.637 20 5 JJBDMN O=[N+]([O-])c1ccccc1OC[C@@H](O)CN[C@H](CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001459916842 1067489962 /nfs/dbraw/zinc/48/99/62/1067489962.db2.gz OMXKVTPNCATDOH-LSDHHAIUSA-N 0 1 452.351 4.637 20 5 JJBDMN O=[N+]([O-])c1ccc(CN2CC[C@@H](Cc3cccc(I)c3)C2)c(Cl)c1 ZINC001460135131 1067561692 /nfs/dbraw/zinc/56/16/92/1067561692.db2.gz MOJXEPMERIFAIJ-AWEZNQCLSA-N 0 1 456.711 4.917 20 5 JJBDMN CC[C@]1(C(=O)OC(C)(C)C)CCCN(Cc2cc(OC)c(OCC(F)F)cc2[N+](=O)[O-])C1 ZINC001460868199 1067738340 /nfs/dbraw/zinc/73/83/40/1067738340.db2.gz DEDAILBPOANLEQ-QFIPXVFZSA-N 0 1 458.502 4.581 20 5 JJBDMN Cc1ccc([C@H](CN2CCOCC2)NCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 ZINC001461016646 1067762614 /nfs/dbraw/zinc/76/26/14/1067762614.db2.gz JZARLVAZIBBWCL-QFIPXVFZSA-N 0 1 455.942 4.980 20 5 JJBDMN C[C@@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(NC(N)=O)cc1 ZINC001461192659 1067796409 /nfs/dbraw/zinc/79/64/09/1067796409.db2.gz HWEUXDOBJGICHN-GFCCVEGCSA-N 0 1 459.300 4.959 20 5 JJBDMN Cc1c(C(=O)N2CC(C)(C)[N@@H+](Cc3ccccc3)CC2(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC001461871852 1067951796 /nfs/dbraw/zinc/95/17/96/1067951796.db2.gz PRQVUHVWAPPVLH-UHFFFAOYSA-N 0 1 454.527 4.635 20 5 JJBDMN Cc1c(C(=O)N2CC(C)(C)N(Cc3ccccc3)CC2(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC001461871852 1067951800 /nfs/dbraw/zinc/95/18/00/1067951800.db2.gz PRQVUHVWAPPVLH-UHFFFAOYSA-N 0 1 454.527 4.635 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)CSc3ccc(C(C)C)cc3)cc([N+](=O)[O-])c2)CC1 ZINC001462093507 1068001192 /nfs/dbraw/zinc/00/11/92/1068001192.db2.gz RBTMTDCAPYVBPA-UHFFFAOYSA-N 0 1 456.612 4.615 20 5 JJBDMN Cc1ccc(C)c(S(=O)(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(F)(F)F)c1[N+](=O)[O-] ZINC001463411515 1068388830 /nfs/dbraw/zinc/38/88/30/1068388830.db2.gz JGNKNTXYHUVBFC-HNNXBMFYSA-N 0 1 456.364 4.812 20 5 JJBDMN CC(=O)Nc1cc([N+](=O)[O-])c(F)cc1C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1 ZINC001464218820 1068661670 /nfs/dbraw/zinc/66/16/70/1068661670.db2.gz VAVMCZGAVNQNKR-UHFFFAOYSA-N 0 1 451.389 4.627 20 5 JJBDMN COc1ccc2ccccc2c1CCNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC001464471993 1068759633 /nfs/dbraw/zinc/75/96/33/1068759633.db2.gz AZFSMBLHOHLGFU-UHFFFAOYSA-N 0 1 455.319 4.584 20 5 JJBDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3cc(Cl)nc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC001164787742 721366471 /nfs/dbraw/zinc/36/64/71/721366471.db2.gz ZPNLTTPAUHOBTR-XMMPIXPASA-N 0 1 485.972 4.520 20 5 JJBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4ccc(Cl)nc4c3n2)[C@H]2CCCO[C@@H]12 ZINC001164807973 721557599 /nfs/dbraw/zinc/55/75/99/721557599.db2.gz UCSGDSDWXACSAH-LZCXECNNSA-N 0 1 459.981 4.700 20 5 JJBDMN CN(C)[C@@H](CNC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccsc1 ZINC001441004821 1065999175 /nfs/dbraw/zinc/99/91/75/1065999175.db2.gz IKFDYQQHBRJPQH-NRFANRHFSA-N 0 1 458.971 4.955 20 5 JJBDMN Cc1[nH]ncc1CCCNC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC001441182054 1066012465 /nfs/dbraw/zinc/01/24/65/1066012465.db2.gz YEHLARMHUUDQRP-UHFFFAOYSA-N 0 1 453.549 4.750 20 5 JJBDMN Cc1ccc([C@H](CNC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)N2CCCC2)o1 ZINC001442871209 1066235383 /nfs/dbraw/zinc/23/53/83/1066235383.db2.gz IBLDGSYASQRMIV-IXFSTUDKSA-N 0 1 454.571 4.545 20 5 JJBDMN Cc1ccc(CN(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)N2C[C@@H](C)O[C@H](C)C2)s1 ZINC001361250518 1066597469 /nfs/dbraw/zinc/59/74/69/1066597469.db2.gz YOBYOOZQHVMEAW-QZTJIDSGSA-N 0 1 498.653 4.747 20 5 JJBDMN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)n[nH]3)cc2[N+](=O)[O-])C1 ZINC001457588656 1066872257 /nfs/dbraw/zinc/87/22/57/1066872257.db2.gz XBHLCMVKZSZCSB-KBPBESRZSA-N 0 1 454.918 4.768 20 5 JJBDMN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)n[nH]3)cc2[N+](=O)[O-])C1 ZINC001457588693 1066872808 /nfs/dbraw/zinc/87/28/08/1066872808.db2.gz XBHLCMVKZSZCSB-ZIAGYGMSSA-N 0 1 454.918 4.768 20 5 JJBDMN CCOC(=O)c1cc([N+](=O)[O-])c(N[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)cc1C ZINC001458191366 1067000801 /nfs/dbraw/zinc/00/08/01/1067000801.db2.gz BPEMBHMSGZDXNA-KRWDZBQOSA-N 0 1 451.445 4.785 20 5 JJBDMN C[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Br ZINC001449985871 1067040278 /nfs/dbraw/zinc/04/02/78/1067040278.db2.gz VEHSIMZDAATRSY-JTQLQIEISA-N 0 1 451.708 4.649 20 5 JJBDMN Cc1cc([N+](=O)[O-])ccc1NC(=O)CN[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC001459838876 1067447570 /nfs/dbraw/zinc/44/75/70/1067447570.db2.gz ZPMCOCUSWPRXCW-MRXNPFEDSA-N 0 1 450.470 4.584 20 5 JJBDMN CC[C@H](N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1cc(F)cc(Br)c1 ZINC001459964832 1067509691 /nfs/dbraw/zinc/50/96/91/1067509691.db2.gz UHKGGBKMNAGFAC-ZBEGNZNMSA-N 0 1 454.296 4.573 20 5 JJBDMN C[C@@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460301600 1067602395 /nfs/dbraw/zinc/60/23/95/1067602395.db2.gz LDWQAMMCBABYIA-ORYQWCPZSA-N 0 1 464.522 4.763 20 5 JJBDMN CCOc1cc(CN2CCC([C@@H]3N(C(=O)OC(C)(C)C)CC34CCC4)CC2)ccc1[N+](=O)[O-] ZINC001460685378 1067701518 /nfs/dbraw/zinc/70/15/18/1067701518.db2.gz QCVJDFIZWGYJBH-QFIPXVFZSA-N 0 1 459.587 4.995 20 5 JJBDMN CCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)cc1[N+](=O)[O-] ZINC001460758017 1067717573 /nfs/dbraw/zinc/71/75/73/1067717573.db2.gz AGUHWWBLKMTBBP-XZOQPEGZSA-N 0 1 463.509 4.531 20 5 JJBDMN COc1cccc2c1CC[C@]2(CO)NCc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC001461706294 1067922408 /nfs/dbraw/zinc/92/24/08/1067922408.db2.gz DYZZSLSBQVHDOV-XMMPIXPASA-N 0 1 454.910 4.973 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)C[C@H]3C[C@H](C)c4c3cccc4C)cc([N+](=O)[O-])c2)CC1 ZINC001462093326 1068000540 /nfs/dbraw/zinc/00/05/40/1068000540.db2.gz OWTSQGZXAMKHNE-VQTJNVASSA-N 0 1 450.583 4.689 20 5 JJBDMN CCC(CC)(C[N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])[NH2+][C@H](C)c1ccccc1 ZINC001463073562 1068277954 /nfs/dbraw/zinc/27/79/54/1068277954.db2.gz JHTHHDIFCDRGJP-CQSZACIVSA-N 0 1 457.955 4.575 20 5 JJBDMN Cc1ccc([C@H]2OCCC[C@H]2CNS(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1 ZINC001463184811 1068313160 /nfs/dbraw/zinc/31/31/60/1068313160.db2.gz JOMVOQLESSJFEJ-KBXCAEBGSA-N 0 1 459.351 4.656 20 5 JJBDMN Cc1cccc(C)c1OC[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1F)C(C)(C)C ZINC001463340308 1068362417 /nfs/dbraw/zinc/36/24/17/1068362417.db2.gz ADGDNXMRQQHONI-QGZVFWFLSA-N 0 1 458.939 4.776 20 5 JJBDMN CCC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC001463916805 1068564942 /nfs/dbraw/zinc/56/49/42/1068564942.db2.gz GHYWHGHOUHXHQK-JOCHJYFZSA-N 0 1 453.520 4.667 20 5 JJBDMN O=C(NC[C@H](c1ccccc1)[N@@H+]1CCc2sccc2C1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001464198965 1068653604 /nfs/dbraw/zinc/65/36/04/1068653604.db2.gz DTWDGGUVQSWLSH-LJQANCHMSA-N 0 1 457.939 4.545 20 5 JJBDMN O=C(NC[C@H](c1ccccc1)[N@H+]1CCc2sccc2C1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001464198965 1068653611 /nfs/dbraw/zinc/65/36/11/1068653611.db2.gz DTWDGGUVQSWLSH-LJQANCHMSA-N 0 1 457.939 4.545 20 5 JJBDMN CC(C)CN(c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC(C)(C)N1C[C@H](C)O[C@@H](C)C1)C(C)C ZINC001359984700 1064762804 /nfs/dbraw/zinc/76/28/04/1064762804.db2.gz CKSJNPDVYOZYEF-PMACEKPBSA-N 0 1 472.634 4.612 20 5 JJBDMN CSc1ccc(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)cc1[N+](=O)[O-] ZINC001436630876 1065408175 /nfs/dbraw/zinc/40/81/75/1065408175.db2.gz GGMDCQFZUAJTHD-FCHUYYIVSA-N 0 1 465.550 4.854 20 5 JJBDMN O=C(NC[C@H](c1cccs1)N1CCCC1)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC001440680440 1065965123 /nfs/dbraw/zinc/96/51/23/1065965123.db2.gz XUQAJDCPIHLSKZ-JOCHJYFZSA-N 0 1 451.548 4.802 20 5 JJBDMN CCCN(CC(C)C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001440800275 1065979720 /nfs/dbraw/zinc/97/97/20/1065979720.db2.gz XCGQLRQRQZDMPL-UHFFFAOYSA-N 0 1 453.948 4.557 20 5 JJBDMN C[C@@H]1[C@H](C)N(C(=O)C/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCN1C ZINC001446965860 1066759320 /nfs/dbraw/zinc/75/93/20/1066759320.db2.gz IYDJVDQUSVXEFI-FHDLINQPSA-N 0 1 450.564 4.686 20 5 JJBDMN CCCCSc1ccc([N+](=O)[O-])cc1C(=O)NCCc1nnc(-c2ccc(Cl)cc2)[nH]1 ZINC001449260454 1066992960 /nfs/dbraw/zinc/99/29/60/1066992960.db2.gz MMRBLMVMPFMLIQ-UHFFFAOYSA-N 0 1 459.959 4.898 20 5 JJBDMN CCCC[C@@H](C)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001450771275 1067118321 /nfs/dbraw/zinc/11/83/21/1067118321.db2.gz KIIRRXSMUAJPCS-CQSZACIVSA-N 0 1 453.948 4.700 20 5 JJBDMN Cc1ccc(-c2n[nH]c(SCc3cc(I)cc([N+](=O)[O-])c3)n2)cc1 ZINC001458795688 1067149100 /nfs/dbraw/zinc/14/91/00/1067149100.db2.gz IMWHKDXDIHVPDC-UHFFFAOYSA-N 0 1 452.277 4.585 20 5 JJBDMN CCc1ccc(-c2n[nH]c(SCc3cc(OC)c(OCC(F)F)cc3[N+](=O)[O-])n2)cc1 ZINC001458817725 1067154355 /nfs/dbraw/zinc/15/43/55/1067154355.db2.gz JQQFXWZPXMTJKK-UHFFFAOYSA-N 0 1 450.467 4.887 20 5 JJBDMN Cn1ccnc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])c(Sc3ccc(Cl)cc3)c2)[nH]n1 ZINC001452413342 1067222358 /nfs/dbraw/zinc/22/23/58/1067222358.db2.gz MARGZTICMCQQSQ-UHFFFAOYSA-N 0 1 454.899 4.775 20 5 JJBDMN CC(C)(C)OC(=O)NC[C@@H](NCc1ccc([N+](=O)[O-])cc1Br)C1CCCCC1 ZINC001459835159 1067445874 /nfs/dbraw/zinc/44/58/74/1067445874.db2.gz MFNXMUXLNOQMKP-GOSISDBHSA-N 0 1 456.381 4.921 20 5 JJBDMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N[C@H](C)c1ccc(OC2CCCC2)c(OC)c1 ZINC001459853245 1067457792 /nfs/dbraw/zinc/45/77/92/1067457792.db2.gz NCKUPYXYTRWUMC-CVEARBPZSA-N 0 1 457.527 4.611 20 5 JJBDMN CC[C@@H](N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1cc(F)cc(Br)c1 ZINC001459964827 1067509645 /nfs/dbraw/zinc/50/96/45/1067509645.db2.gz UHKGGBKMNAGFAC-MEDUHNTESA-N 0 1 454.296 4.573 20 5 JJBDMN O=C1[C@H](NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CCCN1c1ccc(OC(F)F)cc1 ZINC001461210201 1067800172 /nfs/dbraw/zinc/80/01/72/1067800172.db2.gz RFUNZCNLDAVRKL-HXUWFJFHSA-N 0 1 457.433 4.741 20 5 JJBDMN CC(C)(C)OC(=O)N[C@@H]1CCO[C@H]1C1CCN(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC001462251182 1068038177 /nfs/dbraw/zinc/03/81/77/1068038177.db2.gz ZUXQMCODWQWYQO-MJGOQNOKSA-N 0 1 473.492 4.508 20 5 JJBDMN COc1ccc([C@@H]2CN(C/C(C)=C\c3cccc([N+](=O)[O-])c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001462517689 1068089350 /nfs/dbraw/zinc/08/93/50/1068089350.db2.gz IBKZYRIVAYNTSM-WIOQJERESA-N 0 1 467.566 4.999 20 5 JJBDMN COc1cccc([C@@H](CNC(=O)c2cc(F)c(Cl)c([N+](=O)[O-])c2Cl)N2CCCC2)c1 ZINC001463558558 1068441589 /nfs/dbraw/zinc/44/15/89/1068441589.db2.gz QFUXHDZGIJLQOR-MRXNPFEDSA-N 0 1 456.301 4.616 20 5 JJBDMN Cc1ccc([C@@H](NS(=O)(=O)c2c(Cl)ccc([N+](=O)[O-])c2Cl)c2ccccn2)cc1 ZINC001463643645 1068479563 /nfs/dbraw/zinc/47/95/63/1068479563.db2.gz OZXBMBWFCXDRJB-GOSISDBHSA-N 0 1 452.319 4.673 20 5 JJBDMN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1 ZINC001463664293 1068487780 /nfs/dbraw/zinc/48/77/80/1068487780.db2.gz DRXBQJMDOCKXBK-UHFFFAOYSA-N 0 1 459.911 4.918 20 5 JJBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)nn2)ccc1Cl ZINC001164705434 719903460 /nfs/dbraw/zinc/90/34/60/719903460.db2.gz BUBQPWMWQIBQST-UHFFFAOYSA-N 0 1 485.997 4.638 20 5 JJBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CC[C@@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164725085 720384547 /nfs/dbraw/zinc/38/45/47/720384547.db2.gz LRYHZKAOZJOTGZ-RTBURBONSA-N 0 1 469.904 4.823 20 5 JJBDMN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164911842 721736926 /nfs/dbraw/zinc/73/69/26/721736926.db2.gz KXNPSQZMRIMXKO-QFIPXVFZSA-N 0 1 473.911 4.929 20 5 JJBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn2)CC1 ZINC001165031073 721844865 /nfs/dbraw/zinc/84/48/65/721844865.db2.gz QCCFSIKUSGXFLT-UHFFFAOYSA-N 0 1 497.983 4.823 20 5 JJBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc(-c5ccc(C)c([N+](=O)[O-])c5)nn4)CC3)C2)cc1 ZINC001164939010 721929216 /nfs/dbraw/zinc/92/92/16/721929216.db2.gz GRWDBXLFAHLJLX-UHFFFAOYSA-N 0 1 473.577 4.540 20 5 JJBDMN CC(C)CN(c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC(C)(C)N1C[C@@H](C)O[C@@H](C)C1)C(C)C ZINC001359984699 1064762541 /nfs/dbraw/zinc/76/25/41/1064762541.db2.gz CKSJNPDVYOZYEF-BGYRXZFFSA-N 0 1 472.634 4.612 20 5 JJBDMN Cc1c(Br)cc(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)cc1[N+](=O)[O-] ZINC001435771909 1064985938 /nfs/dbraw/zinc/98/59/38/1064985938.db2.gz HFRIEINNENSCTJ-UHFFFAOYSA-N 0 1 452.268 4.856 20 5 JJBDMN CN(C)c1cc(F)c(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC001439225549 1065801388 /nfs/dbraw/zinc/80/13/88/1065801388.db2.gz QIQCOQDAPKALKT-UHFFFAOYSA-N 0 1 454.424 4.667 20 5 JJBDMN O=C(Nc1ccc(CN2CCCC2)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1 ZINC001439225615 1065801753 /nfs/dbraw/zinc/80/17/53/1065801753.db2.gz QSDGVHIXGCTFMH-UHFFFAOYSA-N 0 1 459.428 4.647 20 5 JJBDMN O=C(Nc1ccc2sccc2c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC001440748602 1065975738 /nfs/dbraw/zinc/97/57/38/1065975738.db2.gz YOEFJCKQIJSEFH-UHFFFAOYSA-N 0 1 453.501 4.863 20 5 JJBDMN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(F)c2C)c1 ZINC001444722921 1066497340 /nfs/dbraw/zinc/49/73/40/1066497340.db2.gz MTQLUEWVAHLOPD-UHFFFAOYSA-N 0 1 457.483 4.712 20 5 JJBDMN Cc1ccc(Sc2ccc(C(=O)NC[C@H](c3nc[nH]n3)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC001449472509 1067011071 /nfs/dbraw/zinc/01/10/71/1067011071.db2.gz OERPMCAOBUICKP-FQEVSTJZSA-N 0 1 459.531 4.734 20 5 JJBDMN CC(C)(C)OC(=O)NC[C@H](NCc1ccc([N+](=O)[O-])cc1Br)C1CCCCC1 ZINC001459835161 1067445922 /nfs/dbraw/zinc/44/59/22/1067445922.db2.gz MFNXMUXLNOQMKP-SFHVURJKSA-N 0 1 456.381 4.921 20 5 JJBDMN C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460301631 1067602449 /nfs/dbraw/zinc/60/24/49/1067602449.db2.gz LDWQAMMCBABYIA-TYCQWZJGSA-N 0 1 464.522 4.763 20 5 JJBDMN COc1cc(C(=O)N2CCN(CCCc3ccccc3)C[C@@H]2CC(C)C)c([N+](=O)[O-])cc1F ZINC001460327518 1067609523 /nfs/dbraw/zinc/60/95/23/1067609523.db2.gz YPYVTGLLRZFZQC-FQEVSTJZSA-N 0 1 457.546 4.548 20 5 JJBDMN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1 ZINC001460761275 1067718895 /nfs/dbraw/zinc/71/88/95/1067718895.db2.gz ILSCXYJBHQPLMR-AYCKEJKLSA-N 0 1 479.577 4.999 20 5 JJBDMN CC(C)N(C(=O)c1sc(Br)cc1[N+](=O)[O-])[C@@H]1CCN(Cc2ccccc2)C1 ZINC001461111874 1067784085 /nfs/dbraw/zinc/78/40/85/1067784085.db2.gz GRJKYFOHBIJBNT-OAHLLOKOSA-N 0 1 452.374 4.544 20 5 JJBDMN O=[N+]([O-])c1ccc(Oc2ccc(CNCc3cnc(N4CCCC4)nc3)cc2F)c(Cl)c1 ZINC001461237064 1067806315 /nfs/dbraw/zinc/80/63/15/1067806315.db2.gz WEWDVONAAZESDH-UHFFFAOYSA-N 0 1 457.893 4.860 20 5 JJBDMN O=C1C[C@H](NCc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)CN1c1ccccc1 ZINC001461442202 1067857404 /nfs/dbraw/zinc/85/74/04/1067857404.db2.gz OOWCKMKPHKFTAT-AWEZNQCLSA-N 0 1 456.296 4.512 20 5 JJBDMN Cc1ccc([C@H]2OCCC[C@@H]2CNS(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1 ZINC001463184836 1068313188 /nfs/dbraw/zinc/31/31/88/1068313188.db2.gz JOMVOQLESSJFEJ-RDTXWAMCSA-N 0 1 459.351 4.656 20 5 JJBDMN O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])NC[C@H](c1cccc(Cl)c1)N1CCCC1 ZINC001464138146 1068630626 /nfs/dbraw/zinc/63/06/26/1068630626.db2.gz QIBFLGXXRPIBNI-LJQANCHMSA-N 0 1 452.338 4.624 20 5 JJBDMN Cc1nc(CN2CCCC23CCN(c2cc4ncnc(Cl)c4cc2[N+](=O)[O-])CC3)cs1 ZINC001164692054 719806863 /nfs/dbraw/zinc/80/68/63/719806863.db2.gz FKUIDDOWNDVMFE-UHFFFAOYSA-N 0 1 458.975 4.591 20 5 JJBDMN CCc1cc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164705936 719899432 /nfs/dbraw/zinc/89/94/32/719899432.db2.gz GCWGHKVBZOHVTA-UHFFFAOYSA-N 0 1 479.606 4.547 20 5 JJBDMN O=C(CCc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(NC(=O)CN2CCCCCCC2)cc1 ZINC001435011208 1064427198 /nfs/dbraw/zinc/42/71/98/1064427198.db2.gz BLTVDJTZZDLWSM-UHFFFAOYSA-N 0 1 456.518 4.510 20 5 JJBDMN CC(C)C[C@@H]1CN(CCCc2ccccc2)CCN1C(=O)CSc1ccccc1[N+](=O)[O-] ZINC001436435722 1065318957 /nfs/dbraw/zinc/31/89/57/1065318957.db2.gz YREBXCOOLPEOIN-JOCHJYFZSA-N 0 1 455.624 4.879 20 5 JJBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)CCCc3ccc(Cl)c(Cl)c3)c2)CC1 ZINC001439685630 1065857235 /nfs/dbraw/zinc/85/72/35/1065857235.db2.gz XDSYUYMSXFZPOW-UHFFFAOYSA-N 0 1 451.354 4.615 20 5 JJBDMN O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC001440680443 1065965092 /nfs/dbraw/zinc/96/50/92/1065965092.db2.gz XUQAJDCPIHLSKZ-QFIPXVFZSA-N 0 1 451.548 4.802 20 5 JJBDMN O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc2nc(CN3CCCCC3)[nH]c2c1 ZINC001443390295 1066305606 /nfs/dbraw/zinc/30/56/06/1066305606.db2.gz ZNRXHNJUENHZHP-UHFFFAOYSA-N 0 1 457.918 4.518 20 5 JJBDMN C[C@@H]1[C@@H](C)N(C(=O)C/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCN1C ZINC001446965869 1066759796 /nfs/dbraw/zinc/75/97/96/1066759796.db2.gz IYDJVDQUSVXEFI-HMVXKNIBSA-N 0 1 450.564 4.686 20 5 JJBDMN O=C(Nc1n[nH]c2nc(C(F)(F)F)ccc12)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC001457223550 1066794100 /nfs/dbraw/zinc/79/41/00/1066794100.db2.gz QONKZQPWBAYCES-UHFFFAOYSA-N 0 1 456.384 4.749 20 5 JJBDMN CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC001453268449 1067292630 /nfs/dbraw/zinc/29/26/30/1067292630.db2.gz OXNFMLZGUBECHU-UHFFFAOYSA-N 0 1 457.206 4.525 20 5 JJBDMN O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1c(Br)cccc1[N+](=O)[O-] ZINC001459833470 1067444802 /nfs/dbraw/zinc/44/48/02/1067444802.db2.gz NTIGFTGQJDLHDU-UHFFFAOYSA-N 0 1 457.668 4.921 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN[C@H](c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC001459867001 1067464618 /nfs/dbraw/zinc/46/46/18/1067464618.db2.gz FDKBPKDDGUUJQW-IBGZPJMESA-N 0 1 457.836 4.955 20 5 JJBDMN CC[C@@H](N[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1cc(F)cc(Br)c1 ZINC001459964816 1067509669 /nfs/dbraw/zinc/50/96/69/1067509669.db2.gz UHKGGBKMNAGFAC-BDJLRTHQSA-N 0 1 454.296 4.573 20 5 JJBDMN COC(=O)c1ccc([N+](=O)[O-])c(CN[C@H](c2cccc(C(F)(F)F)c2)C2CCOCC2)c1 ZINC001460098761 1067554837 /nfs/dbraw/zinc/55/48/37/1067554837.db2.gz JAKHMOQVMOTXDN-FQEVSTJZSA-N 0 1 452.429 4.658 20 5 JJBDMN O=[N+]([O-])c1ccc(Cl)c(CN2CC[C@H](Cc3cccc(I)c3)C2)c1 ZINC001460135053 1067561589 /nfs/dbraw/zinc/56/15/89/1067561589.db2.gz LTRWAVAUYOCHKJ-CQSZACIVSA-N 0 1 456.711 4.917 20 5 JJBDMN COc1cc(CN[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(F)c2)c([N+](=O)[O-])cc1F ZINC001460410419 1067629858 /nfs/dbraw/zinc/62/98/58/1067629858.db2.gz ODSSJIKFNJJCSX-UYAOXDASSA-N 0 1 477.508 4.764 20 5 JJBDMN CN(Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C[C@@H](O)COc1cc(Cl)cc(Cl)c1 ZINC001460627811 1067677412 /nfs/dbraw/zinc/67/74/12/1067677412.db2.gz KJHGVADQBASDMV-OAHLLOKOSA-N 0 1 453.244 4.792 20 5 JJBDMN CC(C)N(C(=O)c1sc(Br)cc1[N+](=O)[O-])[C@H]1CCN(Cc2ccccc2)C1 ZINC001461111871 1067784180 /nfs/dbraw/zinc/78/41/80/1067784180.db2.gz GRJKYFOHBIJBNT-HNNXBMFYSA-N 0 1 452.374 4.544 20 5 JJBDMN CC(C)(C)c1nn(-c2ccccc2Cl)cc1CN1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001461869463 1067950805 /nfs/dbraw/zinc/95/08/05/1067950805.db2.gz JKZOURVFVRRASR-KRWDZBQOSA-N 0 1 454.962 4.813 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)C[C@@H]3C[C@H](C)c4c3cccc4C)cc([N+](=O)[O-])c2)CC1 ZINC001462093318 1068000440 /nfs/dbraw/zinc/00/04/40/1068000440.db2.gz OWTSQGZXAMKHNE-PMACEKPBSA-N 0 1 450.583 4.689 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)C[C@@H]3C[C@@H](C)c4c3cccc4C)cc([N+](=O)[O-])c2)CC1 ZINC001462093321 1068000852 /nfs/dbraw/zinc/00/08/52/1068000852.db2.gz OWTSQGZXAMKHNE-UXHICEINSA-N 0 1 450.583 4.689 20 5 JJBDMN Cc1cccc(C)c1OC[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1F)C(C)(C)C ZINC001463340304 1068362336 /nfs/dbraw/zinc/36/23/36/1068362336.db2.gz ADGDNXMRQQHONI-KRWDZBQOSA-N 0 1 458.939 4.776 20 5 JJBDMN C[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1F)c1cc(Cl)ccc1OC(F)F ZINC001463454938 1068404410 /nfs/dbraw/zinc/40/44/10/1068404410.db2.gz UGJQWXKXPLXDBR-ZETCQYMHSA-N 0 1 459.229 4.682 20 5 JJBDMN COc1cccc([C@@H](CNC(=O)c2ccccc2Sc2ccccc2[N+](=O)[O-])N(C)C)c1 ZINC001463765012 1068517074 /nfs/dbraw/zinc/51/70/74/1068517074.db2.gz HYXTZPXKDFTBCK-OAQYLSRUSA-N 0 1 451.548 4.787 20 5 JJBDMN O=C(Nc1ccc(F)c(NS(=O)(=O)c2cccs2)c1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC001464222659 1068664293 /nfs/dbraw/zinc/66/42/93/1068664293.db2.gz CAHNXGUZDGTEOZ-UHFFFAOYSA-N 0 1 455.876 4.502 20 5 JJBDMN O=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1 ZINC001545884383 1064300477 /nfs/dbraw/zinc/30/04/77/1064300477.db2.gz SETPZZJJZCHCCI-UHFFFAOYSA-N 0 1 457.359 4.956 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)c3ccc(-c4cccs4)s3)cc([N+](=O)[O-])c2)CC1 ZINC001438316380 1065707932 /nfs/dbraw/zinc/70/79/32/1065707932.db2.gz SOAGFKJGESNRIY-UHFFFAOYSA-N 0 1 456.593 4.803 20 5 JJBDMN COc1ccc(Cc2nc3ccc(NC(=O)C(F)(F)c4ccc([N+](=O)[O-])cc4)cc3[nH]2)cc1 ZINC001438854014 1065758459 /nfs/dbraw/zinc/75/84/59/1065758459.db2.gz LHWJUMMAGBJMGK-UHFFFAOYSA-N 0 1 452.417 4.801 20 5 JJBDMN O=C(Nc1nc(-c2ccccc2OC(F)F)cs1)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC001443087911 1066264906 /nfs/dbraw/zinc/26/49/06/1066264906.db2.gz FDRTUABFRPQAQX-UHFFFAOYSA-N 0 1 457.418 4.962 20 5 JJBDMN COc1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)c1n[nH]c(C(C)C)c1[N+](=O)[O-])CCO2 ZINC001444851607 1066512655 /nfs/dbraw/zinc/51/26/55/1066512655.db2.gz FHNTTXBTLXEWFO-LJQANCHMSA-N 0 1 450.495 4.616 20 5 JJBDMN C[C@@H]1[C@@H](C)N(C(=O)C/C(=C\c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCN1C ZINC001446965864 1066759937 /nfs/dbraw/zinc/75/99/37/1066759937.db2.gz IYDJVDQUSVXEFI-GORXNEINSA-N 0 1 450.564 4.686 20 5 JJBDMN CC[C@H](Cc1ccccc1Br)N(C)C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1 ZINC001447973596 1066886090 /nfs/dbraw/zinc/88/60/90/1066886090.db2.gz QRIPQGZWBBCHMF-MRXNPFEDSA-N 0 1 457.328 4.841 20 5 JJBDMN O=C(Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1)c1ccc([N+](=O)[O-])c2cccnc12 ZINC001458079003 1066969114 /nfs/dbraw/zinc/96/91/14/1066969114.db2.gz DAPTWNAALOTBJT-UHFFFAOYSA-N 0 1 451.311 4.926 20 5 JJBDMN O=C(c1cc(O)cc([N+](=O)[O-])c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC001546011741 1066985573 /nfs/dbraw/zinc/98/55/73/1066985573.db2.gz QSIIWGZQVTWCBA-HSZRJFAPSA-N 0 1 451.910 4.501 20 5 JJBDMN Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(Cl)c1C ZINC001452206702 1067214329 /nfs/dbraw/zinc/21/43/29/1067214329.db2.gz UMMPKYVCEWMIPE-UHFFFAOYSA-N 0 1 459.911 4.918 20 5 JJBDMN C[C@H]1CCCC[C@@]1(CNC(=O)OC(C)(C)C)NCc1cccc([N+](=O)[O-])c1Br ZINC001459719863 1067395270 /nfs/dbraw/zinc/39/52/70/1067395270.db2.gz MEFVUMXQJLIFIA-XOBRGWDASA-N 0 1 456.381 4.921 20 5 JJBDMN O=[N+]([O-])c1ccccc1OC[C@@H](O)CN[C@@H](CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001459916836 1067490029 /nfs/dbraw/zinc/49/00/29/1067490029.db2.gz OMXKVTPNCATDOH-GJZGRUSLSA-N 0 1 452.351 4.637 20 5 JJBDMN COc1ccc(OCCN2CCC(F)(c3ccccc3OC(F)(F)F)CC2)c([N+](=O)[O-])c1 ZINC001460018334 1067529650 /nfs/dbraw/zinc/52/96/50/1067529650.db2.gz QHMCGYVYQFBAFY-UHFFFAOYSA-N 0 1 458.408 4.842 20 5 JJBDMN COC(=O)c1ccc([N+](=O)[O-])c(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CCOCC2)c1 ZINC001460098763 1067554855 /nfs/dbraw/zinc/55/48/55/1067554855.db2.gz JAKHMOQVMOTXDN-HXUWFJFHSA-N 0 1 452.429 4.658 20 5 JJBDMN COc1cc(CN2CCC(Cc3cc(F)cc(F)c3)CC2)c([N+](=O)[O-])cc1OCC(F)F ZINC001460104303 1067555879 /nfs/dbraw/zinc/55/58/79/1067555879.db2.gz QTBPEZRVCWIERC-UHFFFAOYSA-N 0 1 456.436 4.980 20 5 JJBDMN COc1cc(C(=O)N2CCN(CCCc3ccccc3)C[C@H]2CC(C)C)c([N+](=O)[O-])cc1F ZINC001460327523 1067609448 /nfs/dbraw/zinc/60/94/48/1067609448.db2.gz YPYVTGLLRZFZQC-HXUWFJFHSA-N 0 1 457.546 4.548 20 5 JJBDMN C[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC001460746753 1067714448 /nfs/dbraw/zinc/71/44/48/1067714448.db2.gz CZQZEQCYVMFLGI-HNNXBMFYSA-N 0 1 452.898 4.790 20 5 JJBDMN O=C1[C@@H](NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CCCN1c1ccc(OC(F)F)cc1 ZINC001461210200 1067800279 /nfs/dbraw/zinc/80/02/79/1067800279.db2.gz RFUNZCNLDAVRKL-FQEVSTJZSA-N 0 1 457.433 4.741 20 5 JJBDMN COc1cc(OCC(=O)Nc2ccccc2-c2nc3ccc(Cl)cc3[nH]2)ccc1[N+](=O)[O-] ZINC001461332238 1067830808 /nfs/dbraw/zinc/83/08/08/1067830808.db2.gz CAPZUXHTNBWWKI-UHFFFAOYSA-N 0 1 452.854 4.818 20 5 JJBDMN Cc1ccc(Sc2ccc(CN[C@@H]3CCCN(CC(F)(F)F)C3=O)cc2[N+](=O)[O-])cc1 ZINC001461358437 1067838033 /nfs/dbraw/zinc/83/80/33/1067838033.db2.gz PPWUEPGWJOJDEU-QGZVFWFLSA-N 0 1 453.486 4.697 20 5 JJBDMN COc1cc(CN[C@@](C)(CO)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1 ZINC001461687971 1067918613 /nfs/dbraw/zinc/91/86/13/1067918613.db2.gz PPLDXOJSVMWRHH-DEOSSOPVSA-N 0 1 456.926 4.833 20 5 JJBDMN O=C1Nc2ccc(Br)cc2CC[C@H]1NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC001461709018 1067922812 /nfs/dbraw/zinc/92/28/12/1067922812.db2.gz IZJHNDTWWFVOTO-LJQANCHMSA-N 0 1 456.296 4.660 20 5 JJBDMN O=[N+]([O-])c1ccc(OC2CCN(Cc3c[nH]nc3-c3ccc(Br)cc3)CC2)cc1 ZINC001461922013 1067961793 /nfs/dbraw/zinc/96/17/93/1067961793.db2.gz RWDVIAOMIGYLLX-UHFFFAOYSA-N 0 1 457.328 4.791 20 5 JJBDMN CCN1CCN(c2cc(N(C)C(=O)c3sc4cc(F)ccc4c3C)cc([N+](=O)[O-])c2)CC1 ZINC001462096025 1068000990 /nfs/dbraw/zinc/00/09/90/1068000990.db2.gz VJPAZYSKWRPAGA-UHFFFAOYSA-N 0 1 456.543 4.676 20 5 JJBDMN COc1ccc([C@@H]2CN(C/C(C)=C/c3cccc([N+](=O)[O-])c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001462517691 1068089831 /nfs/dbraw/zinc/08/98/31/1068089831.db2.gz IBKZYRIVAYNTSM-ZOYNPUSRSA-N 0 1 467.566 4.999 20 5 JJBDMN Cc1nc2cccc(C(=O)Oc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)c2[nH]1 ZINC001463744319 1068509929 /nfs/dbraw/zinc/50/99/29/1068509929.db2.gz VLANWLNBKDMHPN-UHFFFAOYSA-N 0 1 450.838 4.904 20 5 JJBDMN COc1cccc([C@H](CNC(=O)c2ccccc2Sc2ccccc2[N+](=O)[O-])N(C)C)c1 ZINC001463764998 1068517038 /nfs/dbraw/zinc/51/70/38/1068517038.db2.gz HYXTZPXKDFTBCK-NRFANRHFSA-N 0 1 451.548 4.787 20 5 JJBDMN CCN(CC)[C@@H](CNC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl ZINC001463918712 1068565697 /nfs/dbraw/zinc/56/56/97/1068565697.db2.gz WYKUUXLVDSZZAG-LIRRHRJNSA-N 0 1 454.354 4.868 20 5 JJBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164725084 720385469 /nfs/dbraw/zinc/38/54/69/720385469.db2.gz LRYHZKAOZJOTGZ-RBUKOAKNSA-N 0 1 469.904 4.823 20 5 JJBDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3cc(Cl)nc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC001164787739 721366923 /nfs/dbraw/zinc/36/69/23/721366923.db2.gz ZPNLTTPAUHOBTR-DEOSSOPVSA-N 0 1 485.972 4.520 20 5 JJBDMN O=[N+]([O-])c1ccc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1-c1ccc(F)cc1 ZINC001164912598 721736913 /nfs/dbraw/zinc/73/69/13/721736913.db2.gz OHVWANBJYWUNSK-DEOSSOPVSA-N 0 1 483.494 4.929 20 5 JJBDMN Cc1c(CN2CCSCC2)cccc1NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] ZINC001434919267 1064346395 /nfs/dbraw/zinc/34/63/95/1064346395.db2.gz YXHJNPAGBVJUGO-UHFFFAOYSA-N 0 1 452.001 4.836 20 5 JJBDMN O=C(NCc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C(F)(F)c1ccccc1Br ZINC001436114906 1065189566 /nfs/dbraw/zinc/18/95/66/1065189566.db2.gz GTWBMWFPACYEQA-UHFFFAOYSA-N 0 1 453.161 4.784 20 5 JJBDMN C[C@@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CC(C)(C)[N@@H+](Cc2ccccc2)CC1(C)C ZINC001438060278 1065662022 /nfs/dbraw/zinc/66/20/22/1065662022.db2.gz KOOFEHWBJFRCOC-QGZVFWFLSA-N 0 1 459.974 4.917 20 5 JJBDMN C[C@@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CC(C)(C)N(Cc2ccccc2)CC1(C)C ZINC001438060278 1065662028 /nfs/dbraw/zinc/66/20/28/1065662028.db2.gz KOOFEHWBJFRCOC-QGZVFWFLSA-N 0 1 459.974 4.917 20 5 JJBDMN CC(C)c1cc([C@H]2CCCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)n[nH]1 ZINC001455465094 1066394806 /nfs/dbraw/zinc/39/48/06/1066394806.db2.gz UDCNWZNVQRFCCN-AWEZNQCLSA-N 0 1 453.465 4.668 20 5 JJBDMN O=C(c1n[nH]c(-c2ccccc2)c1Br)N1CCS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC001444263277 1066438363 /nfs/dbraw/zinc/43/83/63/1066438363.db2.gz FTLRDBUDWBQPFM-LJQANCHMSA-N 0 1 459.325 4.635 20 5 JJBDMN CSc1cccc([C@@H](NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)c(F)c2)c1 ZINC001457203820 1066788840 /nfs/dbraw/zinc/78/88/40/1066788840.db2.gz NIXGJLDOWHFQMS-HXUWFJFHSA-N 0 1 454.458 4.991 20 5 JJBDMN CC[C@@H](Cc1ccccc1Br)N(C)C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1 ZINC001447973595 1066886190 /nfs/dbraw/zinc/88/61/90/1066886190.db2.gz QRIPQGZWBBCHMF-INIZCTEOSA-N 0 1 457.328 4.841 20 5 JJBDMN COc1c(C)cnc(CN2CCC(N(C)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)c1C ZINC001458172818 1066995900 /nfs/dbraw/zinc/99/59/00/1066995900.db2.gz XWPZIUUYXYGFAQ-UHFFFAOYSA-N 0 1 452.477 4.735 20 5 JJBDMN CCCC[C@H](C)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001450771274 1067118366 /nfs/dbraw/zinc/11/83/66/1067118366.db2.gz KIIRRXSMUAJPCS-AWEZNQCLSA-N 0 1 453.948 4.700 20 5 JJBDMN CN(Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C[C@@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001459488753 1067337232 /nfs/dbraw/zinc/33/72/32/1067337232.db2.gz NLUDCUAHYYQLCZ-OAHLLOKOSA-N 0 1 452.351 4.504 20 5 JJBDMN C[C@@H]1CCCC[C@]1(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])cc1Br ZINC001459722988 1067395836 /nfs/dbraw/zinc/39/58/36/1067395836.db2.gz UQWYRNVENIUFNT-JLTOFOAXSA-N 0 1 456.381 4.921 20 5 JJBDMN O=C(CN(Cc1cccc(Br)c1)CC1CC1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC001460058343 1067541412 /nfs/dbraw/zinc/54/14/12/1067541412.db2.gz DPSGIASLDZCUDO-UHFFFAOYSA-N 0 1 452.736 4.861 20 5 JJBDMN O=[N+]([O-])c1ccccc1CN(Cc1nc2ccc(Br)cc2[nH]1)[C@H]1CC[C@H](O)CC1 ZINC001460302272 1067602326 /nfs/dbraw/zinc/60/23/26/1067602326.db2.gz GMASMMFIPFYPSJ-QAQDUYKDSA-N 0 1 459.344 4.539 20 5 JJBDMN COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2NCc2ccc(F)cc2[N+](=O)[O-])cc1 ZINC001460388432 1067624231 /nfs/dbraw/zinc/62/42/31/1067624231.db2.gz IAKLNFXBWWXVSR-SFTDATJTSA-N 0 1 459.518 4.625 20 5 JJBDMN O=C(CSc1ccccc1[N+](=O)[O-])N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1 ZINC001460765640 1067719804 /nfs/dbraw/zinc/71/98/04/1067719804.db2.gz QZUHEZIQAMFRBL-FCHUYYIVSA-N 0 1 465.550 4.610 20 5 JJBDMN O=C1C[C@H](NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)CN1Cc1ccccc1C(F)(F)F ZINC001461406156 1067847624 /nfs/dbraw/zinc/84/76/24/1067847624.db2.gz FLCINNUPOTWAGR-KRWDZBQOSA-N 0 1 459.424 4.764 20 5 JJBDMN O=C1Nc2ccc(Br)cc2CC[C@@H]1NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC001461709012 1067922689 /nfs/dbraw/zinc/92/26/89/1067922689.db2.gz IZJHNDTWWFVOTO-IBGZPJMESA-N 0 1 456.296 4.660 20 5 JJBDMN C[C@@H](Cc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC001463042122 1068261679 /nfs/dbraw/zinc/26/16/79/1068261679.db2.gz PGOWONWNJCIYDS-VIFPVBQESA-N 0 1 457.257 4.830 20 5 JJBDMN COc1cccc(C2(CNS(=O)(=O)c3c(Cl)cc(Cl)cc3[N+](=O)[O-])CCCC2)c1 ZINC001463069918 1068276068 /nfs/dbraw/zinc/27/60/68/1068276068.db2.gz XAOOSGXESJBNIY-UHFFFAOYSA-N 0 1 459.351 4.701 20 5 JJBDMN Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c(O[C@H](C)CC(C)C)c1 ZINC001463330923 1068358608 /nfs/dbraw/zinc/35/86/08/1068358608.db2.gz KWXJUWMZBDOLAS-CQSZACIVSA-N 0 1 458.939 4.988 20 5 JJBDMN Cc1ccc([C@H](NS(=O)(=O)c2c(Cl)ccc([N+](=O)[O-])c2Cl)c2ccccn2)cc1 ZINC001463643650 1068479441 /nfs/dbraw/zinc/47/94/41/1068479441.db2.gz OZXBMBWFCXDRJB-SFHVURJKSA-N 0 1 452.319 4.673 20 5 JJBDMN O=C(Nc1ccc(OC(=O)c2[nH]nc3c2CCCCC3)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC001463741554 1068509265 /nfs/dbraw/zinc/50/92/65/1068509265.db2.gz JPYUVEGRUUGONV-UHFFFAOYSA-N 0 1 454.870 4.712 20 5 JJBDMN CCN(CC)[C@H](CNC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl ZINC001463918696 1068565366 /nfs/dbraw/zinc/56/53/66/1068565366.db2.gz WYKUUXLVDSZZAG-IFXJQAMLSA-N 0 1 454.354 4.868 20 5 JJBDMN CC(C)CN(c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC(C)(C)N1C[C@@H](C)O[C@H](C)C1)C(C)C ZINC001359984701 1064762747 /nfs/dbraw/zinc/76/27/47/1064762747.db2.gz CKSJNPDVYOZYEF-WOJBJXKFSA-N 0 1 472.634 4.612 20 5 JJBDMN O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC001436632244 1065408063 /nfs/dbraw/zinc/40/80/63/1065408063.db2.gz UFZDZQVTOGFYLP-FCHUYYIVSA-N 0 1 453.901 4.785 20 5 JJBDMN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(F)c2)c1 ZINC001440478475 1065942907 /nfs/dbraw/zinc/94/29/07/1065942907.db2.gz MTVZRTCDXHVZIU-UHFFFAOYSA-N 0 1 457.483 4.712 20 5 JJBDMN Cc1ccc([C@H](CNC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)N2CCCC2)o1 ZINC001442871221 1066235439 /nfs/dbraw/zinc/23/54/39/1066235439.db2.gz IBLDGSYASQRMIV-PNCHPQGNSA-N 0 1 454.571 4.545 20 5 JJBDMN COc1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)c1n[nH]c(C(C)C)c1[N+](=O)[O-])CCO2 ZINC001444851600 1066512454 /nfs/dbraw/zinc/51/24/54/1066512454.db2.gz FHNTTXBTLXEWFO-IBGZPJMESA-N 0 1 450.495 4.616 20 5 JJBDMN CN(C)[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)c1ccc(Cl)cc1 ZINC001445081790 1066537348 /nfs/dbraw/zinc/53/73/48/1066537348.db2.gz DIVYSOQIJGPQHY-QHCPKHFHSA-N 0 1 452.942 4.893 20 5 JJBDMN O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)c1cccc([N+](=O)[O-])c1Br ZINC001457634824 1066888133 /nfs/dbraw/zinc/88/81/33/1066888133.db2.gz VXOMGWCDDLHOHD-FQEVSTJZSA-N 0 1 451.280 4.753 20 5 JJBDMN O=[N+]([O-])c1cccc2c1ccnc2NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC001458083743 1066970662 /nfs/dbraw/zinc/97/06/62/1066970662.db2.gz WAOCALDTZFBNHO-UHFFFAOYSA-N 0 1 459.472 4.786 20 5 JJBDMN CN1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)CC12CCCCC2 ZINC001449895107 1067034955 /nfs/dbraw/zinc/03/49/55/1067034955.db2.gz MBFFLHJNRINDIK-UHFFFAOYSA-N 0 1 456.974 4.951 20 5 JJBDMN CCO[C@@H]1CN(Cc2ccccc2)C[C@H]1CNc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC001458436117 1067059544 /nfs/dbraw/zinc/05/95/44/1067059544.db2.gz DRSKIGQENARKDS-ZEQKJWHPSA-N 0 1 459.546 4.775 20 5 JJBDMN CCN1CCN(c2ccc(Nc3ccc([N+](=O)[O-])c(OCc4ccccc4)n3)cc2F)CC1 ZINC001458548275 1067086034 /nfs/dbraw/zinc/08/60/34/1067086034.db2.gz NQBOWCWHVAZKQX-UHFFFAOYSA-N 0 1 451.502 4.593 20 5 JJBDMN O=C(Nc1nnc(-c2c(F)cccc2Cl)s1)c1c(Br)cccc1[N+](=O)[O-] ZINC001459119638 1067255160 /nfs/dbraw/zinc/25/51/60/1067255160.db2.gz RTSBMNSQYQTDIQ-UHFFFAOYSA-N 0 1 457.668 4.921 20 5 JJBDMN O=C(CN[C@H](c1cc(F)cc(Br)c1)C1CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC001459997739 1067520255 /nfs/dbraw/zinc/52/02/55/1067520255.db2.gz OIAVMLIUPRYVHM-SFHVURJKSA-N 0 1 456.699 4.829 20 5 JJBDMN CCO[C@@H]1CCC[C@H]1N[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1 ZINC001460229280 1067584616 /nfs/dbraw/zinc/58/46/16/1067584616.db2.gz CKMHKUNNWMREGJ-FCEUIQTBSA-N 0 1 466.563 4.945 20 5 JJBDMN CC(C)(C)OC(=O)N1CC[C@@H](NCc2ccc([N+](=O)[O-])cc2Br)C12CCCC2 ZINC001460358621 1067617434 /nfs/dbraw/zinc/61/74/34/1067617434.db2.gz AHGVGYJGXAJYFL-QGZVFWFLSA-N 0 1 454.365 4.769 20 5 JJBDMN COc1ccc(CN[C@@H]2CCOc3c(OC)cccc32)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC001461607195 1067900441 /nfs/dbraw/zinc/90/04/41/1067900441.db2.gz QHJAAUVMTSKNKA-OAQYLSRUSA-N 0 1 450.491 4.804 20 5 JJBDMN CCOc1cc(CNCc2ccc(C)o2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC001461668538 1067914724 /nfs/dbraw/zinc/91/47/24/1067914724.db2.gz LMLQEKVMOXKHGS-UHFFFAOYSA-N 0 1 454.479 4.630 20 5 JJBDMN CCc1ccccc1Oc1ccc(CN[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC001461736671 1067927740 /nfs/dbraw/zinc/92/77/40/1067927740.db2.gz XADMEJKRWZHFQZ-ISKFKSNPSA-N 0 1 456.926 4.787 20 5 JJBDMN COc1cc(CN[C@@H]2COc3c(F)cc(F)cc3C2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC001461813258 1067940990 /nfs/dbraw/zinc/94/09/90/1067940990.db2.gz NSXIRLWZUJHWOX-IBGZPJMESA-N 0 1 456.445 4.554 20 5 JJBDMN C[C@H](Cc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC001463042121 1068261961 /nfs/dbraw/zinc/26/19/61/1068261961.db2.gz PGOWONWNJCIYDS-SECBINFHSA-N 0 1 457.257 4.830 20 5 JJBDMN O=C(NC[C@@H](c1ccccc1)[N@@H+]1CCc2sccc2C1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001464198956 1068652845 /nfs/dbraw/zinc/65/28/45/1068652845.db2.gz DTWDGGUVQSWLSH-IBGZPJMESA-N 0 1 457.939 4.545 20 5 JJBDMN O=C(NC[C@@H](c1ccccc1)[N@H+]1CCc2sccc2C1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001464198956 1068652850 /nfs/dbraw/zinc/65/28/50/1068652850.db2.gz DTWDGGUVQSWLSH-IBGZPJMESA-N 0 1 457.939 4.545 20 5 JJBDMN O=[N+]([O-])c1ccc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1-c1ccc(F)cc1 ZINC001164705939 719905546 /nfs/dbraw/zinc/90/55/46/719905546.db2.gz GGTIEYBQJIZODO-UHFFFAOYSA-N 0 1 468.554 4.729 20 5 JJBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CC[C@@H]2[C@@H]1CCN2Cc1cccnc1 ZINC001164725082 720384781 /nfs/dbraw/zinc/38/47/81/720384781.db2.gz LRYHZKAOZJOTGZ-MOPGFXCFSA-N 0 1 469.904 4.823 20 5 JJBDMN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCN(CC3CCCCC3)CC2)cc1 ZINC001434915294 1064341831 /nfs/dbraw/zinc/34/18/31/1064341831.db2.gz IWKJGLSLCUSCCW-UHFFFAOYSA-N 0 1 453.539 4.734 20 5 JJBDMN CN(Cc1ccccc1)Cc1cccc(C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC001435297049 1064672827 /nfs/dbraw/zinc/67/28/27/1064672827.db2.gz KBWBVVQSDPREQJ-UHFFFAOYSA-N 0 1 459.546 4.910 20 5 JJBDMN Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1 ZINC001440521787 1065947385 /nfs/dbraw/zinc/94/73/85/1065947385.db2.gz YTKGLCWPOYZBRO-UHFFFAOYSA-N 0 1 453.520 4.882 20 5 JJBDMN CN(CC(=O)Nc1ccc2nc(C3CCC3)[nH]c2c1)c1cc(Br)ccc1[N+](=O)[O-] ZINC001442572371 1066139419 /nfs/dbraw/zinc/13/94/19/1066139419.db2.gz VQFWIOBWNQRHNP-UHFFFAOYSA-N 0 1 458.316 4.576 20 5 JJBDMN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)n[nH]3)cc2[N+](=O)[O-])C1 ZINC001457588662 1066872878 /nfs/dbraw/zinc/87/28/78/1066872878.db2.gz XBHLCMVKZSZCSB-OKILXGFUSA-N 0 1 454.918 4.768 20 5 JJBDMN C[C@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Br ZINC001449985876 1067040250 /nfs/dbraw/zinc/04/02/50/1067040250.db2.gz VEHSIMZDAATRSY-SNVBAGLBSA-N 0 1 451.708 4.649 20 5 JJBDMN Cc1cccc(COc2ccc([C@H](C)NCCS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC001459828926 1067442603 /nfs/dbraw/zinc/44/26/03/1067442603.db2.gz TUQOUDWBVLOLHE-IBGZPJMESA-N 0 1 454.548 4.607 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)[C@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC001459870658 1067467428 /nfs/dbraw/zinc/46/74/28/1067467428.db2.gz PDYWNQWVBKOIPU-HKUYNNGSSA-N 0 1 451.445 4.829 20 5 JJBDMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN[C@@H](CC1CC1)c1cc(F)cc(Br)c1 ZINC001459996586 1067519817 /nfs/dbraw/zinc/51/98/17/1067519817.db2.gz VPDIUXNZAWMRHM-IBGZPJMESA-N 0 1 450.308 4.874 20 5 JJBDMN O=[N+]([O-])c1ccc(Cl)c(CN2CC[C@@H](Cc3cccc(I)c3)C2)c1 ZINC001460135050 1067561678 /nfs/dbraw/zinc/56/16/78/1067561678.db2.gz LTRWAVAUYOCHKJ-AWEZNQCLSA-N 0 1 456.711 4.917 20 5 JJBDMN CN(Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C[C@H](O)COc1cc(Cl)cc(Cl)c1 ZINC001460627808 1067677360 /nfs/dbraw/zinc/67/73/60/1067677360.db2.gz KJHGVADQBASDMV-HNNXBMFYSA-N 0 1 453.244 4.792 20 5 JJBDMN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1 ZINC001460761299 1067718931 /nfs/dbraw/zinc/71/89/31/1067718931.db2.gz ILSCXYJBHQPLMR-RIEVBORMSA-N 0 1 479.577 4.999 20 5 JJBDMN Cc1ccc(Sc2ccc(CN[C@H]3CCCN(CC(F)(F)F)C3=O)cc2[N+](=O)[O-])cc1 ZINC001461358379 1067838002 /nfs/dbraw/zinc/83/80/02/1067838002.db2.gz PPWUEPGWJOJDEU-KRWDZBQOSA-N 0 1 453.486 4.697 20 5 JJBDMN COc1cc(CN2CCC[C@H]2COc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OCC(F)F ZINC001461900842 1067958012 /nfs/dbraw/zinc/95/80/12/1067958012.db2.gz RYYNOUINBZVIBI-INIZCTEOSA-N 0 1 456.873 4.944 20 5 JJBDMN O=C(NC[C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1)OCc1ccccc1 ZINC001462175661 1068022240 /nfs/dbraw/zinc/02/22/40/1068022240.db2.gz HBMOHPCTVZTMLY-KRWDZBQOSA-N 0 1 451.445 4.752 20 5 JJBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)c3csc(-c4ccc(Cl)cc4)c3)c2)CC1 ZINC001463055480 1068268754 /nfs/dbraw/zinc/26/87/54/1068268754.db2.gz IWSHFNQFRIXVBV-UHFFFAOYSA-N 0 1 456.955 4.981 20 5 JJBDMN Cc1ccc([C@@H]2OCCC[C@@H]2CNS(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1 ZINC001463184817 1068312726 /nfs/dbraw/zinc/31/27/26/1068312726.db2.gz JOMVOQLESSJFEJ-KDOFPFPSSA-N 0 1 459.351 4.656 20 5 JJBDMN Cc1ccc(C)c(S(=O)(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(F)(F)F)c1[N+](=O)[O-] ZINC001463411521 1068388542 /nfs/dbraw/zinc/38/85/42/1068388542.db2.gz JGNKNTXYHUVBFC-OAHLLOKOSA-N 0 1 456.364 4.812 20 5 JJBDMN O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccnc(-c2ccccc2)c1[N+](=O)[O-] ZINC001463797057 1068527614 /nfs/dbraw/zinc/52/76/14/1068527614.db2.gz VFABYQGESFXPKX-UHFFFAOYSA-N 0 1 450.926 4.705 20 5 JJBDMN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC001463847086 1068546649 /nfs/dbraw/zinc/54/66/49/1068546649.db2.gz SMWATCONSXVSOK-OAHLLOKOSA-N 0 1 455.323 4.694 20 5 JJBDMN O=C(NC1CC[NH+](Cc2cc(Cl)cc(Cl)c2)CC1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001546143828 1068598014 /nfs/dbraw/zinc/59/80/14/1068598014.db2.gz WNDHGQPGHFZORM-UHFFFAOYSA-N 0 1 458.729 4.655 20 5 JJBDMN Cc1nc(CN2CCCC23CCN(c2ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn2)CC3)cs1 ZINC001164691272 719812092 /nfs/dbraw/zinc/81/20/92/719812092.db2.gz CMUKWFNLTKOFGK-UHFFFAOYSA-N 0 1 464.595 4.760 20 5 JJBDMN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC2(CC1)CN(Cc1cccs1)CCO2 ZINC001164705861 719906554 /nfs/dbraw/zinc/90/65/54/719906554.db2.gz DQWFRPJNMRECJJ-UHFFFAOYSA-N 0 1 458.971 4.729 20 5 JJBDMN O=[N+]([O-])c1ccc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1-c1ccccc1 ZINC001164707543 719907162 /nfs/dbraw/zinc/90/71/62/719907162.db2.gz SXDOSYICDYPLKO-UHFFFAOYSA-N 0 1 450.564 4.590 20 5 JJBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3ccc4ccc(Cl)nc4c3n2)[C@H]2CCCO[C@H]12 ZINC001164807975 721557260 /nfs/dbraw/zinc/55/72/60/721557260.db2.gz UCSGDSDWXACSAH-UZINWLIJSA-N 0 1 459.981 4.700 20 5 JJBDMN O=C(CSc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)CN2CCCCCCC2)cc1 ZINC001435011225 1064427018 /nfs/dbraw/zinc/42/70/18/1064427018.db2.gz BSWUTKKNODINIC-UHFFFAOYSA-N 0 1 456.568 4.530 20 5 JJBDMN CCC[C@H](C(=O)N(C)c1cc([N+](=O)[O-])cc(N2CCN(CC)CC2)c1)c1ccc(Cl)cc1 ZINC001438313587 1065707483 /nfs/dbraw/zinc/70/74/83/1065707483.db2.gz DUNOUVQZWMXQHD-QHCPKHFHSA-N 0 1 458.990 4.937 20 5 JJBDMN C[C@@H](NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]1 ZINC001454220134 1066255392 /nfs/dbraw/zinc/25/53/92/1066255392.db2.gz NFOVCXRYXIZTQW-SNVBAGLBSA-N 0 1 455.824 4.823 20 5 JJBDMN Cc1ccc(-c2nnc(N(Cc3ccc([N+](=O)[O-])cc3)C(C)C)n2C[C@H](C(C)C)N2CCOCC2)o1 ZINC001361191484 1066518108 /nfs/dbraw/zinc/51/81/08/1066518108.db2.gz VDVDVJAGWIHXHO-HSZRJFAPSA-N 0 1 496.612 4.527 20 5 JJBDMN O=C(NCCc1nnc(-c2ccccc2)[nH]1)c1cc([N+](=O)[O-])ccc1SCC1CCCC1 ZINC001447488946 1066814597 /nfs/dbraw/zinc/81/45/97/1066814597.db2.gz VDSHKOQYZXAKCV-UHFFFAOYSA-N 0 1 451.552 4.635 20 5 JJBDMN O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(-c4ccc(Br)cc4)s3)CC2)nc1 ZINC001458097950 1066974455 /nfs/dbraw/zinc/97/44/55/1066974455.db2.gz UQUDCCOWPSNKLJ-UHFFFAOYSA-N 0 1 459.369 4.803 20 5 JJBDMN C[C@@H]1CCCC[C@]1(CNC(=O)OC(C)(C)C)NCc1cccc([N+](=O)[O-])c1Br ZINC001459719860 1067395166 /nfs/dbraw/zinc/39/51/66/1067395166.db2.gz MEFVUMXQJLIFIA-JLTOFOAXSA-N 0 1 456.381 4.921 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC001459870664 1067467320 /nfs/dbraw/zinc/46/73/20/1067467320.db2.gz PDYWNQWVBKOIPU-PKOBYXMFSA-N 0 1 451.445 4.829 20 5 JJBDMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)[C@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC001459870663 1067467341 /nfs/dbraw/zinc/46/73/41/1067467341.db2.gz PDYWNQWVBKOIPU-MJGOQNOKSA-N 0 1 451.445 4.829 20 5 JJBDMN O=[N+]([O-])c1ccccc1OC[C@H](O)CN[C@H](CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC001459916840 1067489990 /nfs/dbraw/zinc/48/99/90/1067489990.db2.gz OMXKVTPNCATDOH-HUUCEWRRSA-N 0 1 452.351 4.637 20 5 JJBDMN O=C(CNC1(c2ccccc2Br)CCCCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC001460094913 1067553191 /nfs/dbraw/zinc/55/31/91/1067553191.db2.gz LXFHHADLTAHAOE-UHFFFAOYSA-N 0 1 458.356 4.696 20 5 JJBDMN CCO[C@@H]1CCC[C@H]1N[C@@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1 ZINC001460229278 1067584642 /nfs/dbraw/zinc/58/46/42/1067584642.db2.gz CKMHKUNNWMREGJ-CEMLEFRQSA-N 0 1 466.563 4.945 20 5 JJBDMN COc1cccc2c1CC[C@@]2(CO)NCc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC001461706291 1067922439 /nfs/dbraw/zinc/92/24/39/1067922439.db2.gz DYZZSLSBQVHDOV-DEOSSOPVSA-N 0 1 454.910 4.973 20 5 JJBDMN CC[C@@H](NS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-])c1nc(-c2ccccc2)c[nH]1 ZINC001462983739 1068239427 /nfs/dbraw/zinc/23/94/27/1068239427.db2.gz OGVOGBWFXOOVGM-CQSZACIVSA-N 0 1 455.323 4.721 20 5 JJBDMN Cc1ccc(Oc2ccccc2CNS(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])cc1 ZINC001463049227 1068265756 /nfs/dbraw/zinc/26/57/56/1068265756.db2.gz SJSAVNXHNBNDEM-UHFFFAOYSA-N 0 1 450.875 4.967 20 5 JJBDMN CCC(CC)(C[N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])[NH2+][C@@H](C)c1ccccc1 ZINC001463073557 1068277913 /nfs/dbraw/zinc/27/79/13/1068277913.db2.gz JHTHHDIFCDRGJP-AWEZNQCLSA-N 0 1 457.955 4.575 20 5 JJBDMN COc1cccc([C@H](CNC(=O)c2cc(F)c(Cl)c([N+](=O)[O-])c2Cl)N2CCCC2)c1 ZINC001463558547 1068441770 /nfs/dbraw/zinc/44/17/70/1068441770.db2.gz QFUXHDZGIJLQOR-INIZCTEOSA-N 0 1 456.301 4.616 20 5 JJBDMN Cc1ccccc1CN1CCCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC001464078076 1068607710 /nfs/dbraw/zinc/60/77/10/1068607710.db2.gz CTIVGZYRWFZJML-UHFFFAOYSA-N 0 1 458.562 4.863 20 5 JJBDMN Cc1nc(CN2CCCC23CCN(c2ccc(-c4ccc(F)c([N+](=O)[O-])c4)nn2)CC3)cs1 ZINC001164693559 719815737 /nfs/dbraw/zinc/81/57/37/719815737.db2.gz WIMYDROHRLPOND-UHFFFAOYSA-N 0 1 468.558 4.591 20 5 JJBDMN Cc1nc(CN2CCCC23CCN(c2cc([N+](=O)[O-])cc4c(Cl)ncnc42)CC3)cs1 ZINC001164704033 719817150 /nfs/dbraw/zinc/81/71/50/719817150.db2.gz WZKUSBGCLMHPGH-UHFFFAOYSA-N 0 1 458.975 4.591 20 5 JJBDMN O=[N+]([O-])c1ccccc1OCc1cc2ccccc2nc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164744374 720596342 /nfs/dbraw/zinc/59/63/42/720596342.db2.gz RWDBGTGABDAYBZ-UHFFFAOYSA-N 0 1 498.587 4.577 20 5 JJBDMN