smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000000971102 132236326 /nfs/dbraw/zinc/23/63/26/132236326.db2.gz HSSHYXMBRXARCK-UHFFFAOYSA-N 0 0 433.439 4.706 50 5 IJBARN CC(=O)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012512280 518358312 /nfs/dbraw/zinc/35/83/12/518358312.db2.gz NSQOSCWOQXNJGN-UHFFFAOYSA-N 0 0 435.402 4.671 50 5 IJBARN CCCCOC(=O)[C@@H]1CS[C@H](C2CCCCC2)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035690910 520717645 /nfs/dbraw/zinc/71/76/45/520717645.db2.gz SPSUJBOBOCOEIM-ZESOQVEJSA-N 0 0 446.569 4.802 50 5 IJBARN CCOc1nc(-c2ccc(C)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385281 521600963 /nfs/dbraw/zinc/60/09/63/521600963.db2.gz LLSASRHWKZBALM-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001004374 522724445 /nfs/dbraw/zinc/72/44/45/522724445.db2.gz MCGHNIXZTRTJPE-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN COc1cc([C@H]2OC(c3ccc(-c4ccccc4)cc3)=NN2C(C)=O)c([N+](=O)[O-])cc1OC ZINC000021090787 522965005 /nfs/dbraw/zinc/96/50/05/522965005.db2.gz XRYQJCJUQMNPPJ-XMMPIXPASA-N 0 0 447.447 4.518 50 5 IJBARN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(c1ccc([N+](=O)[O-])cc1)C(=O)C2 ZINC000020446054 523041609 /nfs/dbraw/zinc/04/16/09/523041609.db2.gz ZXKGLZKSPCVKDX-HSZRJFAPSA-N 0 0 438.867 4.944 50 5 IJBARN CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O ZINC000035873046 523418971 /nfs/dbraw/zinc/41/89/71/523418971.db2.gz SSVWDDJZVBMSHI-JOCHJYFZSA-N 0 0 445.475 4.547 50 5 IJBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)Cc1ccccc1N1CCCCC1 ZINC000012555016 524248035 /nfs/dbraw/zinc/24/80/35/524248035.db2.gz DMQZNHOMTJHKKR-INIZCTEOSA-N 0 0 430.936 4.698 50 5 IJBARN Cc1cccc(C)c1N1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S1(=O)=O ZINC000021117496 524265808 /nfs/dbraw/zinc/26/58/08/524265808.db2.gz SJOQTBJUJNMFOR-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN Cc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1F ZINC000012487025 524496342 /nfs/dbraw/zinc/49/63/42/524496342.db2.gz OWKPVADVRBMVPD-UHFFFAOYSA-N 0 0 439.409 4.594 50 5 IJBARN COc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1OC ZINC000016992587 524662400 /nfs/dbraw/zinc/66/24/00/524662400.db2.gz ZWVBEBFMLPVJEJ-UHFFFAOYSA-N 0 0 438.465 4.549 50 5 IJBARN Cc1cc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)c([N+](=O)[O-])cc1C ZINC000012540348 525151181 /nfs/dbraw/zinc/15/11/81/525151181.db2.gz GFKJXRQZMUFLBY-UHFFFAOYSA-N 0 0 434.448 4.586 50 5 IJBARN Cc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)cc1Cl ZINC000012342103 525227731 /nfs/dbraw/zinc/22/77/31/525227731.db2.gz LEBMTMHRFOGODK-UHFFFAOYSA-N 0 0 448.866 4.875 50 5 IJBARN Cc1ccc(C(=O)N2CCC(c3nc(-c4cccc(Cl)c4)no3)CC2)cc1[N+](=O)[O-] ZINC000035726410 526089006 /nfs/dbraw/zinc/08/90/06/526089006.db2.gz CHPSAPDVRIFYKF-UHFFFAOYSA-N 0 0 426.860 4.626 50 5 IJBARN Cc1cnc2c(cccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1 ZINC000012763694 526171099 /nfs/dbraw/zinc/17/10/99/526171099.db2.gz PXJNQTYINAUABC-UHFFFAOYSA-N 0 0 426.475 4.948 50 5 IJBARN Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012592184 526602530 /nfs/dbraw/zinc/60/25/30/526602530.db2.gz OFUMLIWGGBZUNM-UHFFFAOYSA-N 0 0 442.928 4.643 50 5 IJBARN O=C(Nc1nccs1)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1ccccc1Cl ZINC000020616591 527526823 /nfs/dbraw/zinc/52/68/23/527526823.db2.gz KEDUQPLLGWXECS-PYCFMQQDSA-N 0 0 426.841 4.936 50 5 IJBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000012928033 527534890 /nfs/dbraw/zinc/53/48/90/527534890.db2.gz SUTJFTGYKLXTCF-UHFFFAOYSA-N 0 0 446.385 4.546 50 5 IJBARN Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccnc1 ZINC000006429417 556087280 /nfs/dbraw/zinc/08/72/80/556087280.db2.gz JAGSFOKAXBDAGM-RGVLZGJSSA-N 0 0 434.477 4.634 50 5 IJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)cc1Cl ZINC000005011978 556620958 /nfs/dbraw/zinc/62/09/58/556620958.db2.gz JGELUPWGRPYSDA-UHFFFAOYSA-N 0 0 449.113 4.791 50 5 IJBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000013533776 556684865 /nfs/dbraw/zinc/68/48/65/556684865.db2.gz MVJGQZQVDYQQHP-OAQYLSRUSA-N 0 0 441.896 4.788 50 5 IJBARN COC(=O)c1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000013749681 556724619 /nfs/dbraw/zinc/72/46/19/556724619.db2.gz IRIFTAIIXPTRIT-JTHBVZDNSA-N 0 0 429.432 4.624 50 5 IJBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000013961371 557006532 /nfs/dbraw/zinc/00/65/32/557006532.db2.gz KQGQDRPWCFUOOW-UHFFFAOYSA-N 0 0 445.262 4.564 50 5 IJBARN COc1ccc(OC)c(CCC(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)c1 ZINC000024716472 557124804 /nfs/dbraw/zinc/12/48/04/557124804.db2.gz BQTGXNHZRFMTJO-UHFFFAOYSA-N 0 0 427.482 4.615 50 5 IJBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000685816 557134383 /nfs/dbraw/zinc/13/43/83/557134383.db2.gz QYGXCFWMIPTATQ-UHFFFAOYSA-N 0 0 449.294 4.781 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 ZINC000000835815 557278450 /nfs/dbraw/zinc/27/84/50/557278450.db2.gz SPGYLLMFYPLILO-LQDNNDEMSA-N 0 0 444.874 4.819 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 ZINC000014128674 557308692 /nfs/dbraw/zinc/30/86/92/557308692.db2.gz CVLRVJKOAOJCNU-SFHVURJKSA-N 0 0 434.492 4.787 50 5 IJBARN C[C@]1(CNC(=O)C[C@@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CCCO1 ZINC000102467913 557323576 /nfs/dbraw/zinc/32/35/76/557323576.db2.gz CTQYOMOWRAMAOC-KBMIEXCESA-N 0 0 435.524 4.868 50 5 IJBARN O=[N+]([O-])c1ccccc1NCCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100202367 557366493 /nfs/dbraw/zinc/36/64/93/557366493.db2.gz LDBGPNWMVUCZPY-UHFFFAOYSA-N 0 0 443.338 4.734 50 5 IJBARN CC(C)(C)OC(=O)NC1(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCCCCC1 ZINC000024493475 557434058 /nfs/dbraw/zinc/43/40/58/557434058.db2.gz GNSOMTHRDOEYOC-UHFFFAOYSA-N 0 0 425.913 4.596 50 5 IJBARN Cc1cccc(C)c1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1 ZINC000002653547 562929436 /nfs/dbraw/zinc/92/94/36/562929436.db2.gz DUUOHYWZWSRPCO-UHFFFAOYSA-N 0 0 430.511 4.966 50 5 aggregator IJBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000000942094 568641302 /nfs/dbraw/zinc/64/13/02/568641302.db2.gz RWKZIDDQSFXXFY-UHFFFAOYSA-N 0 0 426.450 4.518 50 5 IJBARN O=[N+]([O-])c1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 ZINC000001026534 568652936 /nfs/dbraw/zinc/65/29/36/568652936.db2.gz UXNXJTVLPUJCHH-OAQYLSRUSA-N 0 0 446.488 4.980 50 5 IJBARN COc1ccc(Cl)c(OC)c1NC(=O)NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000001031285 568653670 /nfs/dbraw/zinc/65/36/70/568653670.db2.gz SNBBYPQMKODFDU-UHFFFAOYSA-N 0 0 448.646 4.534 50 5 IJBARN CCOC(=O)c1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000001033012 568653818 /nfs/dbraw/zinc/65/38/18/568653818.db2.gz IISCFUCTUMJEEO-UHFFFAOYSA-N 0 0 428.388 4.521 50 5 IJBARN O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1F ZINC000001042531 568653935 /nfs/dbraw/zinc/65/39/35/568653935.db2.gz IXGZIMJLRDAOSO-UHFFFAOYSA-N 0 0 426.091 4.874 50 5 IJBARN O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001140964 568660752 /nfs/dbraw/zinc/66/07/52/568660752.db2.gz TWQIQLSMRJSVSF-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001173482 568732443 /nfs/dbraw/zinc/73/24/43/568732443.db2.gz HEAROGQNZWZTDI-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)o1 ZINC000034848635 568738450 /nfs/dbraw/zinc/73/84/50/568738450.db2.gz ITRKLRXESYLCRB-UHFFFAOYSA-N 0 0 449.507 4.576 50 5 IJBARN O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003260589 568744188 /nfs/dbraw/zinc/74/41/88/568744188.db2.gz FOLNNGKHCBZKGH-UHFFFAOYSA-N 0 0 437.506 4.635 50 5 IJBARN COc1cc2ccc3c(CCN(C)C(=O)c4ccco4)cc(OC)c(OC)c3c2cc1OC ZINC000263586427 568759447 /nfs/dbraw/zinc/75/94/47/568759447.db2.gz UJEFEJFXKDEQSV-UHFFFAOYSA-N 0 0 449.503 4.935 50 5 biogenic IJBARN O=C1c2ccccc2C(=O)N1CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000001452883 568818849 /nfs/dbraw/zinc/81/88/49/568818849.db2.gz MQMXFYSBSGSTDV-UHFFFAOYSA-N 0 0 426.863 4.687 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccco2)cc1 ZINC000015944875 568859239 /nfs/dbraw/zinc/85/92/39/568859239.db2.gz NRSXDPHHUOZVNT-JCMHNJIXSA-N 0 0 448.475 5.000 50 5 IJBARN O=C1N[C@@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947370 568859300 /nfs/dbraw/zinc/85/93/00/568859300.db2.gz OAXGUCMUDYFMLK-VFCOFNOGSA-N 0 0 446.532 4.984 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1cccs1)c1ccccc1 ZINC000015982061 568861660 /nfs/dbraw/zinc/86/16/60/568861660.db2.gz KAERQQOQTZLGFA-SFHVURJKSA-N 0 0 446.326 4.888 50 5 IJBARN CC(C)CCC[C@@H](C)NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026182150 568872032 /nfs/dbraw/zinc/87/20/32/568872032.db2.gz DMNLGVSQFBTRBG-OAHLLOKOSA-N 0 0 430.471 4.660 50 5 IJBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(Cl)cc1Cl ZINC000016385044 568886351 /nfs/dbraw/zinc/88/63/51/568886351.db2.gz UTGHQOLOUCMCEN-UHFFFAOYSA-N 0 0 432.175 4.764 50 5 IJBARN Cc1nc(-c2ccc(CNC(=O)c3ccc(Br)c([N+](=O)[O-])c3)s2)cs1 ZINC000012984817 568895467 /nfs/dbraw/zinc/89/54/67/568895467.db2.gz PYYDTUUKSYFUNP-UHFFFAOYSA-N 0 0 438.328 4.781 50 5 IJBARN CCCCOC(=O)[C@H]1CS[C@@H](C2CCCCC2)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035690916 568905709 /nfs/dbraw/zinc/90/57/09/568905709.db2.gz SPSUJBOBOCOEIM-QCIYIEAZSA-N 0 0 446.569 4.802 50 5 IJBARN CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035793655 568923020 /nfs/dbraw/zinc/92/30/20/568923020.db2.gz HQZZMVYKXVFHMB-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN O=C(COc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccc(Br)cc1 ZINC000008789623 568927128 /nfs/dbraw/zinc/92/71/28/568927128.db2.gz VFELUOCMRWUEOW-UHFFFAOYSA-N 0 0 425.234 4.676 50 5 biogenic IJBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1cccc(F)c1 ZINC000008792165 568927211 /nfs/dbraw/zinc/92/72/11/568927211.db2.gz LLYCOGNZNXVQEQ-UHFFFAOYSA-N 0 0 437.430 4.749 50 5 biogenic IJBARN COc1cccc(CNC(=O)c2cc3c4ccccc4n4c3c(n2)c2ccccc2c4=O)c1 ZINC000008877830 568927295 /nfs/dbraw/zinc/92/72/95/568927295.db2.gz DCMCTYZPTBYHJZ-UHFFFAOYSA-N 0 0 433.467 4.531 50 5 biogenic IJBARN COc1ccc(CNC(=O)c2cc3c4ccccc4n4c3c(n2)c2ccccc2c4=O)cc1 ZINC000008877855 568927305 /nfs/dbraw/zinc/92/73/05/568927305.db2.gz ZPAWCRLUVFDTHG-UHFFFAOYSA-N 0 0 433.467 4.531 50 5 biogenic IJBARN O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002030754 568936741 /nfs/dbraw/zinc/93/67/41/568936741.db2.gz FENOYOLGZCBVFT-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN COc1ccc(N([C@H](C)c2cccc(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247801 568982504 /nfs/dbraw/zinc/98/25/04/568982504.db2.gz XCALRHIYRDWWGD-MRXNPFEDSA-N 0 0 442.493 4.569 50 5 IJBARN CCNc1nc2c3sc4nc(C(F)F)cc(-c5cn(C)nc5C)c4c3[nH]c(=O)c2s1 ZINC000036612852 569123714 /nfs/dbraw/zinc/12/37/14/569123714.db2.gz JPUHZTHNOOZQCS-UHFFFAOYSA-N 0 0 446.508 4.826 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010059799 569152298 /nfs/dbraw/zinc/15/22/98/569152298.db2.gz NJKYZRSTXAXTIQ-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059775 569152317 /nfs/dbraw/zinc/15/23/17/569152317.db2.gz KWYNUJKVCACJPF-YADHBBJMSA-N 0 0 425.448 4.568 50 5 IJBARN CCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385152 569192364 /nfs/dbraw/zinc/19/23/64/569192364.db2.gz YXEWNZGDGOIDNE-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN COc1ccc(-c2nc(-c3cccc(OCc4cccc([N+](=O)[O-])c4)c3)no2)c(OC)c1 ZINC000037553306 569200374 /nfs/dbraw/zinc/20/03/74/569200374.db2.gz SCPMRWIGCCURNT-UHFFFAOYSA-N 0 0 433.420 4.908 50 5 IJBARN COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037559981 569200957 /nfs/dbraw/zinc/20/09/57/569200957.db2.gz OBTQDRQURACADS-UHFFFAOYSA-N 0 0 445.519 4.915 50 5 IJBARN Cc1cc(C)cc(-n2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2F)c1 ZINC000002215948 569203547 /nfs/dbraw/zinc/20/35/47/569203547.db2.gz KZODMMMSMFBVGP-UHFFFAOYSA-N 0 0 425.463 4.661 50 5 IJBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2)c3=O)cc1 ZINC000002240747 569213582 /nfs/dbraw/zinc/21/35/82/569213582.db2.gz KHCNHNMYJBAOSA-UHFFFAOYSA-N 0 0 431.499 4.894 50 5 IJBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002246748 569214459 /nfs/dbraw/zinc/21/44/59/569214459.db2.gz KXWNSNIKAHYLIN-UHFFFAOYSA-N 0 0 437.425 4.958 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c(=O)n1C[C@@H]1CCCO1 ZINC000002249488 569214792 /nfs/dbraw/zinc/21/47/92/569214792.db2.gz CHMSYHQSAZVGAY-IBGZPJMESA-N 0 0 443.551 4.672 50 5 IJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1CCCOC ZINC000002302251 569271597 /nfs/dbraw/zinc/27/15/97/569271597.db2.gz GXGLFWCFVDTTDP-UHFFFAOYSA-N 0 0 447.926 4.536 50 5 IJBARN COc1ccc(Cn2c3ncn(C4CCCCC4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002307399 569271983 /nfs/dbraw/zinc/27/19/83/569271983.db2.gz QTZFRZPPVWUAQR-UHFFFAOYSA-N 0 0 439.519 4.857 50 5 IJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002359021 569286097 /nfs/dbraw/zinc/28/60/97/569286097.db2.gz WKZFOIKWXARRGF-NRFANRHFSA-N 0 0 445.471 4.865 50 5 IJBARN CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000009328774 569295594 /nfs/dbraw/zinc/29/55/94/569295594.db2.gz FLYHVWGVTGZRHM-LJQANCHMSA-N 0 0 439.541 4.626 50 5 IJBARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 ZINC000009425868 569296116 /nfs/dbraw/zinc/29/61/16/569296116.db2.gz VAEOJEQRLHSMBY-XWYWGPMTSA-N 0 0 438.483 4.648 50 5 IJBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009489269 569296803 /nfs/dbraw/zinc/29/68/03/569296803.db2.gz WAUFYERFGGBLOA-ZCOIRKDISA-N 0 0 438.483 4.864 50 5 IJBARN O=C(Nc1ccc2nc(-c3ccccn3)oc2c1)c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000095995415 569378598 /nfs/dbraw/zinc/37/85/98/569378598.db2.gz IJAHGIVVZQVOBC-UHFFFAOYSA-N 0 0 426.335 4.652 50 5 IJBARN COCCNC(=O)C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(Cl)c1 ZINC000096278393 569388105 /nfs/dbraw/zinc/38/81/05/569388105.db2.gz SAOWGXCJLAJSHG-AWEZNQCLSA-N 0 0 436.295 4.668 50 5 IJBARN C[C@H](NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000002617038 569410234 /nfs/dbraw/zinc/41/02/34/569410234.db2.gz QDCUIKZTVAWBQI-INIZCTEOSA-N 0 0 436.489 4.780 50 5 IJBARN COc1cc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c(Cl)cc1NC(=O)c1ccccc1 ZINC000002738567 569419676 /nfs/dbraw/zinc/41/96/76/569419676.db2.gz OTOQEGSEVSBPTR-UHFFFAOYSA-N 0 0 443.818 4.901 50 5 IJBARN O=C(Nc1ccccc1Cl)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002767699 569420600 /nfs/dbraw/zinc/42/06/00/569420600.db2.gz ODFYNUFXQHQOOB-UHFFFAOYSA-N 0 0 435.665 4.508 50 5 IJBARN CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cccc(OC)c2o1 ZINC000002875535 569423859 /nfs/dbraw/zinc/42/38/59/569423859.db2.gz IDBTZLINHJHDPA-UHFFFAOYSA-N 0 0 438.465 4.603 50 5 IJBARN CC(C)c1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccn2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003132359 569440678 /nfs/dbraw/zinc/44/06/78/569440678.db2.gz AMCLPPDMIOIJJN-QHCPKHFHSA-N 0 0 438.505 4.901 50 5 IJBARN COc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000003338639 569446755 /nfs/dbraw/zinc/44/67/55/569446755.db2.gz NFVYZXGNIRGUPK-QFIPXVFZSA-N 0 0 434.448 4.757 50 5 IJBARN Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000004010592 569458150 /nfs/dbraw/zinc/45/81/50/569458150.db2.gz ILCZWDNGBWEAHK-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN O=C(Nc1ccc(Cl)cn1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032517579 569461911 /nfs/dbraw/zinc/46/19/11/569461911.db2.gz DEBRJAUSQRIXCL-UHFFFAOYSA-N 0 0 428.798 4.517 50 5 IJBARN Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 ZINC000008711541 569470969 /nfs/dbraw/zinc/47/09/69/569470969.db2.gz RZHYQKGVCWPFBM-IBGZPJMESA-N 0 0 448.426 4.892 50 5 IJBARN COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)cc1 ZINC000008836478 569478090 /nfs/dbraw/zinc/47/80/90/569478090.db2.gz YHFTUEVKIXAKFX-UHFFFAOYSA-N 0 0 425.448 4.806 50 5 IJBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4ccc(OC(F)F)cc4)o3)o2)cc1 ZINC000008877387 569481198 /nfs/dbraw/zinc/48/11/98/569481198.db2.gz KAFBBWBIIZXCPB-UHFFFAOYSA-N 0 0 447.379 4.589 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-c2cccc(Br)c2)nc1C ZINC000039533278 569481676 /nfs/dbraw/zinc/48/16/76/569481676.db2.gz KXZABZSAMLUIKO-UHFFFAOYSA-N 0 0 442.269 4.989 50 5 IJBARN Cc1ccc(C)c(-c2nn(CN(C)Cc3ccccc3[N+](=O)[O-])c(=O)c3ccccc32)c1 ZINC000040083025 569486686 /nfs/dbraw/zinc/48/66/86/569486686.db2.gz XCAVLUMKNVFFSL-UHFFFAOYSA-N 0 0 428.492 4.678 50 5 IJBARN CCCC(=O)Nc1nc2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2s1 ZINC000040146215 569492217 /nfs/dbraw/zinc/49/22/17/569492217.db2.gz IAKIFIGQIVIWBT-UHFFFAOYSA-N 0 0 430.511 4.674 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009009686 569496458 /nfs/dbraw/zinc/49/64/58/569496458.db2.gz VDCUMEJNYFDNEG-JOCHJYFZSA-N 0 0 441.443 4.771 50 5 IJBARN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009041933 569497574 /nfs/dbraw/zinc/49/75/74/569497574.db2.gz SKGDMIUQYDHKIW-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000245238468 569500248 /nfs/dbraw/zinc/50/02/48/569500248.db2.gz POLBAVPERPZROH-VWNXMTODSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009109413 569501978 /nfs/dbraw/zinc/50/19/78/569501978.db2.gz LDCZFVJSWIPHJA-JOCHJYFZSA-N 0 0 441.443 4.771 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009193134 569510838 /nfs/dbraw/zinc/51/08/38/569510838.db2.gz VUSQWMQZORHHFC-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN O=c1c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2occ1-c1ccc2c(c1)OCCO2 ZINC000009210138 569511605 /nfs/dbraw/zinc/51/16/05/569511605.db2.gz BITOGDWAJPYFHO-UHFFFAOYSA-N 0 0 431.400 4.718 50 5 biogenic IJBARN CCC(=O)Oc1cn(-c2cc(OC)cc(OC)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000009243364 569514861 /nfs/dbraw/zinc/51/48/61/569514861.db2.gz JEANNKQQTWCTMC-UHFFFAOYSA-N 0 0 444.491 4.721 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c2ccccc2nc1SCc1ccccc1 ZINC000009255104 569516477 /nfs/dbraw/zinc/51/64/77/569516477.db2.gz XJGIYKOPRLWVNB-UHFFFAOYSA-N 0 0 448.504 4.884 50 5 IJBARN O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009275155 569518398 /nfs/dbraw/zinc/51/83/98/569518398.db2.gz KGEYVMMLOILNML-UHFFFAOYSA-N 0 0 445.254 4.874 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)C3=O ZINC000009328181 569522788 /nfs/dbraw/zinc/52/27/88/569522788.db2.gz BNJZYALQSXHWTG-OAQYLSRUSA-N 0 0 430.416 4.656 50 5 IJBARN CSc1cccc(-c2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)c1 ZINC000009346513 569524286 /nfs/dbraw/zinc/52/42/86/569524286.db2.gz WZXPFYZYTURGLU-UHFFFAOYSA-N 0 0 429.457 4.970 50 5 IJBARN COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009413749 569531806 /nfs/dbraw/zinc/53/18/06/569531806.db2.gz LLPZOXHDLKPIMM-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccccc1[N+](=O)[O-] ZINC000009440084 569535135 /nfs/dbraw/zinc/53/51/35/569535135.db2.gz KTQYGHJNIHPMKI-UHFFFAOYSA-N 0 0 443.488 4.845 50 5 IJBARN O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000009443079 569535728 /nfs/dbraw/zinc/53/57/28/569535728.db2.gz ORYWWMXOQTYFAK-UHFFFAOYSA-N 0 0 440.839 4.623 50 5 IJBARN COc1cc(NC(=O)CSc2nnc(Nc3ccccc3C)s2)c(C)cc1[N+](=O)[O-] ZINC000009510108 569542685 /nfs/dbraw/zinc/54/26/85/569542685.db2.gz JZNCCZWNNPKLGO-UHFFFAOYSA-N 0 0 445.526 4.546 50 5 IJBARN O=C(CCCOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Br)cc1 ZINC000009540365 569545805 /nfs/dbraw/zinc/54/58/05/569545805.db2.gz MHDZJTMFJCWLQV-UHFFFAOYSA-N 0 0 426.650 4.831 50 5 IJBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc(Cl)nc1 ZINC000009690958 569560943 /nfs/dbraw/zinc/56/09/43/569560943.db2.gz CKACTALVDIEJPC-UHFFFAOYSA-N 0 0 431.857 4.801 50 5 IJBARN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1[N+](=O)[O-] ZINC000009703320 569561285 /nfs/dbraw/zinc/56/12/85/569561285.db2.gz OYAVDBLYCRIELI-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009708229 569561866 /nfs/dbraw/zinc/56/18/66/569561866.db2.gz PLWSDSQPBPRFEZ-LJQANCHMSA-N 0 0 427.913 4.844 50 5 IJBARN CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009963178 569575738 /nfs/dbraw/zinc/57/57/38/569575738.db2.gz KMFQPRLPDNSGKP-UHFFFAOYSA-N 0 0 432.860 4.807 50 5 IJBARN COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000000656899 193874992 /nfs/dbraw/zinc/87/49/92/193874992.db2.gz LYZQGXPBHURDTE-UHFFFAOYSA-N 0 0 430.869 4.945 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000009046667 132301064 /nfs/dbraw/zinc/30/10/64/132301064.db2.gz XBFAVPHBGLJMAL-SDNWHVSQSA-N 0 0 427.460 4.840 50 5 IJBARN Nc1nc(Nc2cccc(Cl)c2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000009357442 132314385 /nfs/dbraw/zinc/31/43/85/132314385.db2.gz WUYXHHYDCSZNBB-UHFFFAOYSA-N 0 0 438.919 4.823 50 5 IJBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601742 132323021 /nfs/dbraw/zinc/32/30/21/132323021.db2.gz AZXFKCLPODKETR-SFHVURJKSA-N 0 0 448.498 4.869 50 5 IJBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009601741 132323030 /nfs/dbraw/zinc/32/30/30/132323030.db2.gz OIEVJSMBVHMSNO-UHFFFAOYSA-N 0 0 444.535 4.520 50 5 IJBARN CCCC(=O)OCCNc1cc(SCCCc2ccccc2)c2nonc2c1[N+](=O)[O-] ZINC000020684515 519880779 /nfs/dbraw/zinc/88/07/79/519880779.db2.gz XLTKAMVHXXTQQC-UHFFFAOYSA-N 0 0 444.513 4.611 50 5 IJBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 ZINC000012622246 520807441 /nfs/dbraw/zinc/80/74/41/520807441.db2.gz AHWKSZKLXGBSFY-JOCHJYFZSA-N 0 0 428.448 4.528 50 5 IJBARN CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000016497096 521601285 /nfs/dbraw/zinc/60/12/85/521601285.db2.gz PXVBJMJZIRFVFN-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)Cc1ccccc1OC ZINC000012595718 521609921 /nfs/dbraw/zinc/60/99/21/521609921.db2.gz UPHXBHPWCDAILT-UHFFFAOYSA-N 0 0 440.477 4.690 50 5 IJBARN CCc1cccc2c([C@@H](CC(=O)NCc3ccncc3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000036000345 521793829 /nfs/dbraw/zinc/79/38/29/521793829.db2.gz XMKWFFYVBRRMSN-QFIPXVFZSA-N 0 0 428.492 4.872 50 5 IJBARN CN(Cc1nc2ccccc2n1C(F)F)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012520562 523561794 /nfs/dbraw/zinc/56/17/94/523561794.db2.gz CGGZIBHMLCPWCX-UHFFFAOYSA-N 0 0 446.457 4.558 50 5 IJBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O ZINC000035873048 523607402 /nfs/dbraw/zinc/60/74/02/523607402.db2.gz SSVWDDJZVBMSHI-QFIPXVFZSA-N 0 0 445.475 4.547 50 5 IJBARN CCc1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1 ZINC000021112570 523995433 /nfs/dbraw/zinc/99/54/33/523995433.db2.gz DZLWBOJKFKCZJK-FMIVXFBMSA-N 0 0 427.482 4.733 50 5 IJBARN COc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c([N+](=O)[O-])c1 ZINC000016474605 524643952 /nfs/dbraw/zinc/64/39/52/524643952.db2.gz NJDBUVGJMOMWDY-UHFFFAOYSA-N 0 0 439.855 4.690 50 5 IJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5cc(C)c(C)cc5[N+](=O)[O-])o4)c(=O)n3c2cc1C ZINC000016675979 525679695 /nfs/dbraw/zinc/67/96/95/525679695.db2.gz NZRLLQHPYDYXDH-JJFYIABZSA-N 0 0 445.500 4.859 50 5 IJBARN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1[N+](=O)[O-] ZINC000021112461 526459742 /nfs/dbraw/zinc/45/97/42/526459742.db2.gz SULUUTVWEGVYFS-UXBLZVDNSA-N 0 0 433.873 4.824 50 5 IJBARN O=C(NCc1cccc(Cl)c1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012517165 526714760 /nfs/dbraw/zinc/71/47/60/526714760.db2.gz VYZAEWXSTAMIJB-UHFFFAOYSA-N 0 0 441.837 4.800 50 5 IJBARN O=C1CCCC(=O)N1c1ccc(N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000020740704 526966223 /nfs/dbraw/zinc/96/62/23/526966223.db2.gz GTRBCQDGTBKLBH-UHFFFAOYSA-N 0 0 443.503 4.888 50 5 IJBARN Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012756940 527114955 /nfs/dbraw/zinc/11/49/55/527114955.db2.gz BOEOBQLHKWBBMH-INIZCTEOSA-N 0 0 431.496 4.560 50 5 IJBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1 ZINC000012427693 527316614 /nfs/dbraw/zinc/31/66/14/527316614.db2.gz ACKSVVAJCXISGF-UHFFFAOYSA-N 0 0 440.916 4.674 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1nc(CN2CCCCCC2)cs1 ZINC000012527379 527358916 /nfs/dbraw/zinc/35/89/16/527358916.db2.gz XBXRWTDWHYRWSB-UHFFFAOYSA-N 0 0 446.576 4.626 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 ZINC000008424840 556167970 /nfs/dbraw/zinc/16/79/70/556167970.db2.gz MWAIUKVEKPLLRR-QHCPKHFHSA-N 0 0 445.475 4.605 50 5 IJBARN O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004421191 556505704 /nfs/dbraw/zinc/50/57/04/556505704.db2.gz BJPFFERUYLKRCO-UHFFFAOYSA-N 0 0 428.798 4.621 50 5 IJBARN CC(C)c1ccc(NC(=O)COc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000032910838 556581714 /nfs/dbraw/zinc/58/17/14/556581714.db2.gz ZQDORGJQARTUNF-UHFFFAOYSA-N 0 0 433.464 4.988 50 5 IJBARN COc1ccccc1C(=O)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000011758404 556652737 /nfs/dbraw/zinc/65/27/37/556652737.db2.gz FPERDUCYECPLRN-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013685534 556710405 /nfs/dbraw/zinc/71/04/05/556710405.db2.gz GCCZAARKIOAWCT-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1cc(Cl)c(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000013880829 556747997 /nfs/dbraw/zinc/74/79/97/556747997.db2.gz FIMAWGZPTBGNBL-IUXPMGMMSA-N 0 0 434.857 4.502 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)Nc1ccccc1Sc1ccccc1 ZINC000002655397 556802419 /nfs/dbraw/zinc/80/24/19/556802419.db2.gz MRTAPMDSRQXMSQ-BUHFOSPRSA-N 0 0 434.473 4.941 50 5 IJBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nc2ccccc2n1C(F)F ZINC000014901636 557109543 /nfs/dbraw/zinc/10/95/43/557109543.db2.gz NYEBPUXWIDISOK-UHFFFAOYSA-N 0 0 444.316 4.514 50 5 IJBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000000705992 557138314 /nfs/dbraw/zinc/13/83/14/557138314.db2.gz DSFSQQNYTUEVRA-UHFFFAOYSA-N 0 0 449.326 4.738 50 5 IJBARN Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)N2CCCCC2)cc1 ZINC000044086547 557209856 /nfs/dbraw/zinc/20/98/56/557209856.db2.gz MPMPZUQCHIMGLQ-UHFFFAOYSA-N 0 0 436.537 4.861 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 ZINC000000835817 557278492 /nfs/dbraw/zinc/27/84/92/557278492.db2.gz SPGYLLMFYPLILO-ZKKFKWFVSA-N 0 0 444.874 4.819 50 5 IJBARN C[C@@]1(CNC(=O)C[C@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CCCO1 ZINC000102467929 557323627 /nfs/dbraw/zinc/32/36/27/557323627.db2.gz CTQYOMOWRAMAOC-DFBJGRDBSA-N 0 0 435.524 4.868 50 5 IJBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000102781519 557387603 /nfs/dbraw/zinc/38/76/03/557387603.db2.gz IHBWIKFTAKNVKN-HDICACEKSA-N 0 0 427.888 4.582 50 5 IJBARN CNC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)C[C@H](C)CC2 ZINC000012064273 557526167 /nfs/dbraw/zinc/52/61/67/557526167.db2.gz JNMLPUJWQQRMLW-CYBMUJFWSA-N 0 0 446.528 4.744 50 5 IJBARN CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000862097 557831825 /nfs/dbraw/zinc/83/18/25/557831825.db2.gz DJRKZMRSXFYZGM-UHFFFAOYSA-N 0 0 425.514 4.529 50 5 IJBARN Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1 ZINC000000878068 557841258 /nfs/dbraw/zinc/84/12/58/557841258.db2.gz AHLFAEGCCFLRFI-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000000879599 557848810 /nfs/dbraw/zinc/84/88/10/557848810.db2.gz LUYGWVDBSGOOKN-RNVIBTMRSA-N 0 0 427.526 4.558 50 5 IJBARN COc1ccc(-c2nn(-c3cccc([N+](=O)[O-])c3)c3c2cnc2cc4c(cc32)OCO4)cc1 ZINC000008607082 562957201 /nfs/dbraw/zinc/95/72/01/562957201.db2.gz WCAMMBOQMGDLAH-UHFFFAOYSA-N 0 0 440.415 4.886 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000025329557 568652671 /nfs/dbraw/zinc/65/26/71/568652671.db2.gz YBMORTIKWUIRQK-YKSBVNFPSA-N 0 0 429.432 4.608 50 5 IJBARN O=[N+]([O-])c1cc([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl ZINC000001207706 568737196 /nfs/dbraw/zinc/73/71/96/568737196.db2.gz QSYQGWBBORBXDB-LJQANCHMSA-N 0 0 434.926 4.838 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000001210773 568737569 /nfs/dbraw/zinc/73/75/69/568737569.db2.gz XOWYCJXLIQDTKB-UHFFFAOYSA-N 0 0 433.420 4.986 50 5 IJBARN O=C(Oc1ccc(Cl)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1 ZINC000001313131 568779429 /nfs/dbraw/zinc/77/94/29/568779429.db2.gz IAVXJWAAQVSQML-UHFFFAOYSA-N 0 0 442.767 4.595 50 5 IJBARN O=C(/C=C/c1ccco1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009138691 568878789 /nfs/dbraw/zinc/87/87/89/568878789.db2.gz NFTXXZYPLDYHTB-BQYDLMEBSA-N 0 0 426.812 4.778 50 5 IJBARN Cc1[nH]c(CN(C)C(=O)CSCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000089547805 568937075 /nfs/dbraw/zinc/93/70/75/568937075.db2.gz KMSXTUMTQHEENC-UHFFFAOYSA-N 0 0 444.944 4.839 50 5 IJBARN COc1ccc(N([C@H](C)c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247651 568982347 /nfs/dbraw/zinc/98/23/47/568982347.db2.gz IPVLOVQJWJIBPK-MRXNPFEDSA-N 0 0 442.493 4.569 50 5 IJBARN COc1cccc(N([C@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247740 568982486 /nfs/dbraw/zinc/98/24/86/568982486.db2.gz YFIFIDMRVOOJCE-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN O=C(c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCC(=O)[C@@H]2CCCC[C@H]21 ZINC000036611226 569123547 /nfs/dbraw/zinc/12/35/47/569123547.db2.gz CYZUYGNTKLBRLG-RTBURBONSA-N 0 0 442.899 4.801 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239403356 569139154 /nfs/dbraw/zinc/13/91/54/569139154.db2.gz RVTLAANSORGHHA-YKSBVNFPSA-N 0 0 431.448 4.854 50 5 IJBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059773 569152300 /nfs/dbraw/zinc/15/23/00/569152300.db2.gz KEBZSSMKBBSQKI-VXKWHMMOSA-N 0 0 425.448 4.568 50 5 IJBARN CC[C@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)cc1 ZINC000037398072 569193921 /nfs/dbraw/zinc/19/39/21/569193921.db2.gz LJEXCHNIXQQYSN-HNNXBMFYSA-N 0 0 439.541 4.694 50 5 IJBARN COc1ccccc1Cn1c2ncn(C3CCCCC3)c(=O)c2c2nc3ccccc3nc21 ZINC000002313827 569272291 /nfs/dbraw/zinc/27/22/91/569272291.db2.gz RMNITLONWBKTOW-UHFFFAOYSA-N 0 0 439.519 4.857 50 5 IJBARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 ZINC000009425865 569296078 /nfs/dbraw/zinc/29/60/78/569296078.db2.gz VAEOJEQRLHSMBY-LSSDNNNWSA-N 0 0 438.483 4.648 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2CC(C)C)c(=O)n1Cc1ccccc1Cl ZINC000002431442 569303266 /nfs/dbraw/zinc/30/32/66/569303266.db2.gz BGYQBHIJTJEWNZ-UHFFFAOYSA-N 0 0 431.927 4.961 50 5 IJBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000012973315 569305437 /nfs/dbraw/zinc/30/54/37/569305437.db2.gz MYTKVPVXFPVRSO-UHFFFAOYSA-N 0 0 443.862 4.605 50 5 IJBARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012976492 569305536 /nfs/dbraw/zinc/30/55/36/569305536.db2.gz NXQUTATXNJPZMT-UHFFFAOYSA-N 0 0 445.493 4.526 50 5 IJBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000018255587 569316175 /nfs/dbraw/zinc/31/61/75/569316175.db2.gz LJMLCNSNGMXFGG-JQBYJRRVSA-N 0 0 430.847 4.645 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C ZINC000020294410 569359381 /nfs/dbraw/zinc/35/93/81/569359381.db2.gz HBIRVYGBZFEUHT-UHFFFAOYSA-N 0 0 447.854 4.902 50 5 IJBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cc1Cl ZINC000095470746 569371727 /nfs/dbraw/zinc/37/17/27/569371727.db2.gz KKOVTRZGPFZZRS-UHFFFAOYSA-N 0 0 432.175 4.764 50 5 IJBARN O=C(C[C@@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCCc1ccccn1 ZINC000096275219 569388295 /nfs/dbraw/zinc/38/82/95/569388295.db2.gz NDNFGARBMHSJAN-HXUWFJFHSA-N 0 0 442.519 4.937 50 5 IJBARN O=C(c1cccs1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096276149 569388510 /nfs/dbraw/zinc/38/85/10/569388510.db2.gz HTVSWJOLYMIUQY-UHFFFAOYSA-N 0 0 448.504 4.634 50 5 IJBARN O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096277793 569388884 /nfs/dbraw/zinc/38/88/84/569388884.db2.gz HMUXUVWDYKYUIS-QFIPXVFZSA-N 0 0 442.475 4.678 50 5 IJBARN O=C(c1cccs1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292168 569391224 /nfs/dbraw/zinc/39/12/24/569391224.db2.gz BCYAMHPDRKSSOZ-UHFFFAOYSA-N 0 0 448.504 4.634 50 5 IJBARN C[C@@]1(CNC(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CCCO1 ZINC000096292417 569391357 /nfs/dbraw/zinc/39/13/57/569391357.db2.gz PFESBDCRRSGPFA-SBUREZEXSA-N 0 0 441.915 4.937 50 5 IJBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000096920777 569402527 /nfs/dbraw/zinc/40/25/27/569402527.db2.gz LAXGRBUGAQQFBN-KHPPLWFESA-N 0 0 441.447 4.585 50 5 IJBARN COc1ccc(Oc2ccc(CNc3cnc(Br)cn3)cc2[N+](=O)[O-])cc1 ZINC000225641009 569406275 /nfs/dbraw/zinc/40/62/75/569406275.db2.gz XXVZORQCUDHYDU-UHFFFAOYSA-N 0 0 431.246 4.560 50 5 IJBARN C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002616946 569410240 /nfs/dbraw/zinc/41/02/40/569410240.db2.gz GQLLBVRWDVFHCU-LLVKDONJSA-N 0 0 449.945 4.831 50 5 IJBARN Cc1nn(C(C)(C)C)c(OC(=O)COc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718589 569418094 /nfs/dbraw/zinc/41/80/94/569418094.db2.gz OZCAZOSUWDGKEE-UHFFFAOYSA-N 0 0 441.509 4.990 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000002742832 569420006 /nfs/dbraw/zinc/42/00/06/569420006.db2.gz VAANGYRGPORHLV-UHFFFAOYSA-N 0 0 429.816 4.745 50 5 IJBARN CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)cc4)nc3c12 ZINC000002808934 569422424 /nfs/dbraw/zinc/42/24/24/569422424.db2.gz PIOYZXSDGLFJKI-UHFFFAOYSA-N 0 0 447.524 4.647 50 5 IJBARN O=C(CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21)c1ccccc1 ZINC000002969056 569433139 /nfs/dbraw/zinc/43/31/39/569433139.db2.gz UKMNRQYQICMRGT-UHFFFAOYSA-N 0 0 441.472 4.828 50 5 IJBARN CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000003226683 569442114 /nfs/dbraw/zinc/44/21/14/569442114.db2.gz QTOLLVISHBTQFJ-UHFFFAOYSA-N 0 0 447.491 4.866 50 5 IJBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003234919 569442400 /nfs/dbraw/zinc/44/24/00/569442400.db2.gz OECHUEUWHYQDKY-UHFFFAOYSA-N 0 0 449.467 4.712 50 5 IJBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000003340519 569446831 /nfs/dbraw/zinc/44/68/31/569446831.db2.gz VXSDLTAGQAZXQY-UHFFFAOYSA-N 0 0 446.488 4.826 50 5 IJBARN O=c1cc(-c2ccccc2)c2ccc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2o1 ZINC000003350069 569447299 /nfs/dbraw/zinc/44/72/99/569447299.db2.gz VUFXXZNCAWASPB-UHFFFAOYSA-N 0 0 431.400 4.814 50 5 IJBARN COc1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1OC(F)F ZINC000003518050 569453135 /nfs/dbraw/zinc/45/31/35/569453135.db2.gz QASIPYJWCCLQLI-UHFFFAOYSA-N 0 0 426.371 4.913 50 5 IJBARN CCCCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000008386638 569462680 /nfs/dbraw/zinc/46/26/80/569462680.db2.gz FBLFGHMKKQMJMS-LTGZKZEYSA-N 0 0 433.464 4.542 50 5 IJBARN COc1cc(CN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)C2CC2)ccc1OC(F)F ZINC000008726870 569472285 /nfs/dbraw/zinc/47/22/85/569472285.db2.gz NYDIQNQRMHOADG-UHFFFAOYSA-N 0 0 438.452 4.732 50 5 IJBARN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008827445 569477636 /nfs/dbraw/zinc/47/76/36/569477636.db2.gz SSEVWRCDKFQJTQ-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(CCc3ccccc3)c2ncn1Cc1cccs1 ZINC000008836053 569478009 /nfs/dbraw/zinc/47/80/09/569478009.db2.gz ZHGCKIPSYYLEIR-UHFFFAOYSA-N 0 0 437.528 4.647 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009009541 569496449 /nfs/dbraw/zinc/49/64/49/569496449.db2.gz OUWYHEPQOUFSTG-QFIPXVFZSA-N 0 0 441.443 4.771 50 5 IJBARN CCC(=O)Oc1cn(-c2ccc(OC)c(OC)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000009123892 569504209 /nfs/dbraw/zinc/50/42/09/569504209.db2.gz ZHQZKDRDNWYTGW-UHFFFAOYSA-N 0 0 444.491 4.721 50 5 IJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cn2ccsc2n1 ZINC000009144399 569507337 /nfs/dbraw/zinc/50/73/37/569507337.db2.gz VHTDOSFDPRCCAB-UHFFFAOYSA-N 0 0 437.506 4.944 50 5 IJBARN O=[N+]([O-])c1ccc2[nH]c(SCc3nc4ccc(Cl)cn4c3Br)nc2c1 ZINC000009327402 569522727 /nfs/dbraw/zinc/52/27/27/569522727.db2.gz PTEKBQAPQWUPHN-UHFFFAOYSA-N 0 0 438.694 4.827 50 5 IJBARN COc1cccc(-n2c3ncn(CCc4ccccc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000009353211 569524898 /nfs/dbraw/zinc/52/48/98/569524898.db2.gz BCQOFHLVIJZGJF-UHFFFAOYSA-N 0 0 447.498 4.535 50 5 IJBARN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c1C ZINC000009355967 569525303 /nfs/dbraw/zinc/52/53/03/569525303.db2.gz OQROUQPADMULFN-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN CCOc1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 ZINC000009403643 569529492 /nfs/dbraw/zinc/52/94/92/569529492.db2.gz VIZZAFABFNWJBV-UHFFFAOYSA-N 0 0 435.811 4.792 50 5 IJBARN COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009413808 569531839 /nfs/dbraw/zinc/53/18/39/569531839.db2.gz ZDGFBHXNQBOJGF-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)c1cccnc1Cl)c1ccccc1 ZINC000009439982 569535122 /nfs/dbraw/zinc/53/51/22/569535122.db2.gz SLNKLFQJQLLGSJ-QGZVFWFLSA-N 0 0 446.246 4.833 50 5 IJBARN C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000010022014 569577212 /nfs/dbraw/zinc/57/72/12/569577212.db2.gz BENZILKSESQRKV-HNNXBMFYSA-N 0 0 438.867 4.699 50 5 IJBARN Cn1c(C[C@@H](NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc21 ZINC000010115998 569578028 /nfs/dbraw/zinc/57/80/28/569578028.db2.gz HAGSGRGYGJZHOF-LJQANCHMSA-N 0 0 434.883 4.849 50 5 IJBARN Cc1ccc(CC(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1 ZINC000010186767 569578486 /nfs/dbraw/zinc/57/84/86/569578486.db2.gz QMDOUKUIEZYEOK-UHFFFAOYSA-N 0 0 432.505 4.992 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2c(cccc2F)s1 ZINC000010187585 569578623 /nfs/dbraw/zinc/57/86/23/569578623.db2.gz ULVLBAMRDZCBIQ-FMIVXFBMSA-N 0 0 434.452 4.985 50 5 IJBARN COc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1 ZINC000010187592 569578661 /nfs/dbraw/zinc/57/86/61/569578661.db2.gz TYESBJOHIZGJFW-UHFFFAOYSA-N 0 0 426.479 4.517 50 5 IJBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl ZINC000002978546 569584498 /nfs/dbraw/zinc/58/44/98/569584498.db2.gz JQILQDXPCMNREW-UHFFFAOYSA-N 0 0 448.913 4.507 50 5 IJBARN COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000663114 193877112 /nfs/dbraw/zinc/87/71/12/193877112.db2.gz GDKBKBRGXSRREC-UHFFFAOYSA-N 0 0 440.477 4.988 50 5 IJBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000006150770 193886061 /nfs/dbraw/zinc/88/60/61/193886061.db2.gz KFQQCAXXTXWCRH-UHFFFAOYSA-N 0 0 427.508 4.791 50 5 IJBARN CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000008927606 132298277 /nfs/dbraw/zinc/29/82/77/132298277.db2.gz IBTXYTZJSBJBFT-KNEUKCCGSA-N 0 0 440.588 4.670 50 5 IJBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720305 132327403 /nfs/dbraw/zinc/32/74/03/132327403.db2.gz GSLIMICPXQCGEV-QGZVFWFLSA-N 0 0 436.537 4.792 50 5 IJBARN CC1CCN(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2[N+](=O)[O-])CC1 ZINC000010037415 132334143 /nfs/dbraw/zinc/33/41/43/132334143.db2.gz SUSBRMWDKHVMSQ-UHFFFAOYSA-N 0 0 437.525 4.526 50 5 IJBARN COc1ccccc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035925124 524535974 /nfs/dbraw/zinc/53/59/74/524535974.db2.gz JMPOURMMASEWKO-HSZRJFAPSA-N 0 0 449.488 4.634 50 5 IJBARN COc1ccc(NC(=O)[C@@H](Oc2ccc(C)nc2[N+](=O)[O-])c2ccccc2)cc1Cl ZINC000023042882 524588620 /nfs/dbraw/zinc/58/86/20/524588620.db2.gz UDCRBSXKMIGASS-IBGZPJMESA-N 0 0 427.844 4.719 50 5 IJBARN Cc1cc(Cl)cc(C)c1OCC(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012886371 524860616 /nfs/dbraw/zinc/86/06/16/524860616.db2.gz GUOCCTXMXZMYQN-ZDUSSCGKSA-N 0 0 431.832 4.598 50 5 IJBARN C[C@@H]1CC(=O)N(c2ccc(N[C@@H](Cc3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)C1=O ZINC000020740518 526214983 /nfs/dbraw/zinc/21/49/83/526214983.db2.gz FICXGMCTSCHDNS-VGSWGCGISA-N 0 0 429.476 4.890 50 5 IJBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012342371 526581989 /nfs/dbraw/zinc/58/19/89/526581989.db2.gz IEUWQYANGGXDPK-HXUWFJFHSA-N 0 0 441.940 4.839 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000012342280 527158682 /nfs/dbraw/zinc/15/86/82/527158682.db2.gz GSJIAMXFXGTJSF-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=C(Nc1ccc(-n2cccn2)nc1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F ZINC000032754777 556324072 /nfs/dbraw/zinc/32/40/72/556324072.db2.gz JXDXIPNOGMYNEF-UHFFFAOYSA-N 0 0 435.440 4.718 50 5 IJBARN O=c1cc(CSc2nnc(NC[C@@H]3CCCO3)s2)c2c(ccc3ccccc32)o1 ZINC000016330960 556600850 /nfs/dbraw/zinc/60/08/50/556600850.db2.gz BUJPLHXTTYLYFA-HNNXBMFYSA-N 0 0 425.535 4.681 50 5 IJBARN Cn1c(=O)c2c3c(sc2nc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])CCC3 ZINC000016382054 556603855 /nfs/dbraw/zinc/60/38/55/556603855.db2.gz SBELNULYGYIKDN-UHFFFAOYSA-N 0 0 427.429 4.562 50 5 IJBARN Cc1ccc(NC(=O)Nc2ccccc2)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000032926279 556655370 /nfs/dbraw/zinc/65/53/70/556655370.db2.gz MDSJZESGMFQYMZ-UHFFFAOYSA-N 0 0 440.481 4.656 50 5 IJBARN CCN(Cc1ccccc1[N+](=O)[O-])Cn1nc(Nc2ccc(OC)cc2)sc1=S ZINC000032926883 556655724 /nfs/dbraw/zinc/65/57/24/556655724.db2.gz RCTPDXDZUQJCPP-UHFFFAOYSA-N 0 0 431.543 4.814 50 5 IJBARN Cc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)n1 ZINC000033014159 556664550 /nfs/dbraw/zinc/66/45/50/556664550.db2.gz HXHAPCMHJFSSFT-UHFFFAOYSA-N 0 0 432.484 4.679 50 5 IJBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1 ZINC000013856558 556745842 /nfs/dbraw/zinc/74/58/42/556745842.db2.gz QXHSVVXMTDFOKW-UHFFFAOYSA-N 0 0 448.431 4.532 50 5 IJBARN CC(=O)c1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000034138488 556791024 /nfs/dbraw/zinc/79/10/24/556791024.db2.gz RHLSCRPQLLQQDZ-UHFFFAOYSA-N 0 0 439.221 4.514 50 5 IJBARN Cc1ccc(C)c(-c2nn(CN(C)Cc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc32)c1 ZINC000096795041 556843964 /nfs/dbraw/zinc/84/39/64/556843964.db2.gz LFTYNHOVVBVUDX-UHFFFAOYSA-N 0 0 428.492 4.678 50 5 IJBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1ccccn1)c1ccc(F)cc1 ZINC000048300032 557061990 /nfs/dbraw/zinc/06/19/90/557061990.db2.gz MHUUPJCKAMVONN-UHFFFAOYSA-N 0 0 434.471 4.579 50 5 IJBARN CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 ZINC000015016204 557242476 /nfs/dbraw/zinc/24/24/76/557242476.db2.gz ASJMLXHUVZIIRV-LJQANCHMSA-N 0 0 439.497 4.851 50 5 IJBARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)on1 ZINC000011008484 557242897 /nfs/dbraw/zinc/24/28/97/557242897.db2.gz JTEPLAKNVGQQBZ-LBPRGKRZSA-N 0 0 445.815 4.521 50 5 IJBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N[C@H]1CCOc2ccccc21 ZINC000027326390 557260110 /nfs/dbraw/zinc/26/01/10/557260110.db2.gz IDNZSAYHUKCMIZ-IBGZPJMESA-N 0 0 440.528 4.768 50 5 IJBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3ccccc3c2=O)cc1OC ZINC000101318611 557272942 /nfs/dbraw/zinc/27/29/42/557272942.db2.gz WWRKGPZYNIEHPS-UHFFFAOYSA-N 0 0 446.415 4.638 50 5 IJBARN CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000004846195 557342370 /nfs/dbraw/zinc/34/23/70/557342370.db2.gz ZIUABTINNXEGSW-SFHVURJKSA-N 0 0 425.529 4.906 50 5 IJBARN CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004840664 557345681 /nfs/dbraw/zinc/34/56/81/557345681.db2.gz TZOZMLHDKQFXAC-MRXNPFEDSA-N 0 0 425.485 4.504 50 5 IJBARN O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000110470774 557514247 /nfs/dbraw/zinc/51/42/47/557514247.db2.gz NDQQYPACYFLENU-IBGZPJMESA-N 0 0 434.883 4.963 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 ZINC000002937992 562930804 /nfs/dbraw/zinc/93/08/04/562930804.db2.gz AXYJVOCPPVHMDU-UHFFFAOYSA-N 0 0 449.850 4.813 50 5 IJBARN Cc1ccc(-c2nc3ccccc3n3c(-c4ccccc4)c4c(c23)n(C)c(=O)n(C)c4=O)cc1 ZINC000003644434 562937278 /nfs/dbraw/zinc/93/72/78/562937278.db2.gz GZYFRHANVHFRKU-UHFFFAOYSA-N 0 0 446.510 4.681 50 5 IJBARN COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009113067 562967129 /nfs/dbraw/zinc/96/71/29/562967129.db2.gz TXPLAFSIWUPBRF-JOCHJYFZSA-N 0 0 446.419 4.503 50 5 aggregator IJBARN CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000959153 568645162 /nfs/dbraw/zinc/64/51/62/568645162.db2.gz JOCQPWQPIRPNKV-UHFFFAOYSA-N 0 0 444.440 4.657 50 5 IJBARN O=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000001047017 568653976 /nfs/dbraw/zinc/65/39/76/568653976.db2.gz JOVAXDZBFHQPNF-UHFFFAOYSA-N 0 0 442.440 4.852 50 5 IJBARN CCN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O ZINC000001062316 568655535 /nfs/dbraw/zinc/65/55/35/568655535.db2.gz FJPRUEHOUPRHEM-UHFFFAOYSA-N 0 0 447.472 4.614 50 5 IJBARN COc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCC3)cc1 ZINC000001081041 568656997 /nfs/dbraw/zinc/65/69/97/568656997.db2.gz DQBFECWIZHUQJP-UHFFFAOYSA-N 0 0 437.477 4.658 50 5 IJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3nc2N1 ZINC000001080666 568657297 /nfs/dbraw/zinc/65/72/97/568657297.db2.gz DITAWUPVWLYWLX-JOCHJYFZSA-N 0 0 425.448 4.872 50 5 IJBARN O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001100781 568659007 /nfs/dbraw/zinc/65/90/07/568659007.db2.gz KXKQJXLFYXUTCG-UHFFFAOYSA-N 0 0 446.488 4.730 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(C)cc3)cc12 ZINC000001100686 568659094 /nfs/dbraw/zinc/65/90/94/568659094.db2.gz XIUSZSLHFLDJRQ-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21)[C@H]1CC(c2ccccc2O)=NO1 ZINC000001126406 568659315 /nfs/dbraw/zinc/65/93/15/568659315.db2.gz NNZQSCBKTHWHDF-HSZRJFAPSA-N 0 0 443.415 4.845 50 5 IJBARN Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001138821 568660874 /nfs/dbraw/zinc/66/08/74/568660874.db2.gz UTLSVNDZXJWPCQ-UHFFFAOYSA-N 0 0 445.431 4.919 50 5 IJBARN O=C(CCSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(Br)cc1 ZINC000001130803 568661567 /nfs/dbraw/zinc/66/15/67/568661567.db2.gz HZEKFPNSCYTERP-UHFFFAOYSA-N 0 0 449.286 4.528 50 5 IJBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000001196138 568736592 /nfs/dbraw/zinc/73/65/92/568736592.db2.gz RXRSTUJPCCMFCL-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2C(N)=O)C1 ZINC000001217882 568737803 /nfs/dbraw/zinc/73/78/03/568737803.db2.gz MZZSPEDYVXQZHE-AWEZNQCLSA-N 0 0 429.542 4.857 50 5 IJBARN COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-] ZINC000001228863 568741814 /nfs/dbraw/zinc/74/18/14/568741814.db2.gz PGQNRXBUTLWXMH-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(c1ccc(Oc2ccccc2Br)nc1)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000084507234 568798334 /nfs/dbraw/zinc/79/83/34/568798334.db2.gz VXHSFRYNDBWKOA-UHFFFAOYSA-N 0 0 440.253 4.748 50 5 IJBARN CCOc1ccc(C[N@H+](CCc2ccc3c(c2)OCO3)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000015686201 568804549 /nfs/dbraw/zinc/80/45/49/568804549.db2.gz ZLELDTKPGQQIDQ-UHFFFAOYSA-N 0 0 434.492 4.967 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-] ZINC000015746495 568818723 /nfs/dbraw/zinc/81/87/23/568818723.db2.gz SJLVQBFUDLFBJR-UHFFFAOYSA-N 0 0 446.628 4.504 50 5 IJBARN Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000016115378 568870891 /nfs/dbraw/zinc/87/08/91/568870891.db2.gz PPDZULCDUONBAO-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000016229917 568874467 /nfs/dbraw/zinc/87/44/67/568874467.db2.gz DSNSEXWAVSAELQ-UHFFFAOYSA-N 0 0 446.385 4.546 50 5 IJBARN COc1cc(COc2ccc([N+](=O)[O-])cc2)c(OC)c(COc2ccc([N+](=O)[O-])cc2)c1 ZINC000002066609 568941113 /nfs/dbraw/zinc/94/11/13/568941113.db2.gz YEGFQSZRIFTOSD-UHFFFAOYSA-N 0 0 440.408 4.678 50 5 IJBARN COc1ccc([C@@H](C)N(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247791 568982418 /nfs/dbraw/zinc/98/24/18/568982418.db2.gz KWFSEJIKJSSVPA-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccccc1[C@@H](C)N(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036248021 568982617 /nfs/dbraw/zinc/98/26/17/568982617.db2.gz VPIKISVHMRVTTL-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 ZINC000036398182 569101250 /nfs/dbraw/zinc/10/12/50/569101250.db2.gz RRJKPAIVUGRBDU-UHFFFAOYSA-N 0 0 436.489 4.784 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000013331623 569155297 /nfs/dbraw/zinc/15/52/97/569155297.db2.gz NSSUTCNGWBMTKH-UHFFFAOYSA-N 0 0 429.864 4.762 50 5 IJBARN O=C(CNC(=O)c1cc([N+](=O)[O-])ccc1SC1CCCC1)Nc1ccc(Cl)cc1 ZINC000089788331 569163354 /nfs/dbraw/zinc/16/33/54/569163354.db2.gz RDKAIXYTRJNDSD-UHFFFAOYSA-N 0 0 433.917 4.651 50 5 IJBARN O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000089840313 569165534 /nfs/dbraw/zinc/16/55/34/569165534.db2.gz IBEXJNNUHMVELR-UHFFFAOYSA-N 0 0 440.839 4.623 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209541 569176017 /nfs/dbraw/zinc/17/60/17/569176017.db2.gz UDCANTFWWZYEOR-HSZRJFAPSA-N 0 0 426.432 4.743 50 5 IJBARN O=c1c2ccccc2nc2c3ccccc3n3c(=O)c4ccccc4nc3c3ccccc3n12 ZINC000002105833 569181077 /nfs/dbraw/zinc/18/10/77/569181077.db2.gz LKRKXBHLLCUZPP-UHFFFAOYSA-N 0 0 440.462 4.877 50 5 biogenic IJBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002209183 569194079 /nfs/dbraw/zinc/19/40/79/569194079.db2.gz UARXBIUFLOPOHA-UHFFFAOYSA-N 0 0 427.508 4.791 50 5 IJBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000037574961 569201323 /nfs/dbraw/zinc/20/13/23/569201323.db2.gz FJRKXSSNXLTHHR-HXUWFJFHSA-N 0 0 442.899 4.990 50 5 IJBARN CCOC(=O)c1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)cc1 ZINC000002225266 569205823 /nfs/dbraw/zinc/20/58/23/569205823.db2.gz MKPJIALMKSFBKV-UHFFFAOYSA-N 0 0 439.431 4.721 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002246972 569214476 /nfs/dbraw/zinc/21/44/76/569214476.db2.gz YGWHPARTUYNTFJ-OAHLLOKOSA-N 0 0 427.508 4.631 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1 ZINC000002253555 569216559 /nfs/dbraw/zinc/21/65/59/569216559.db2.gz CEFYBGPOVAFZQN-UHFFFAOYSA-N 0 0 425.492 4.716 50 5 IJBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000002254151 569216725 /nfs/dbraw/zinc/21/67/25/569216725.db2.gz KWTQOZNNGLWPLT-UHFFFAOYSA-N 0 0 448.870 4.501 50 5 IJBARN O=C(Nc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1Cl)c1ccccc1 ZINC000027519571 569218110 /nfs/dbraw/zinc/21/81/10/569218110.db2.gz IDRVBTPXZCQAPW-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(CCc3ccccc3)c2ncn1CCc1ccccc1 ZINC000002311135 569272861 /nfs/dbraw/zinc/27/28/61/569272861.db2.gz SULQFVPYKRKCPS-UHFFFAOYSA-N 0 0 445.526 4.780 50 5 IJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccco2)c(=O)n1CCc1ccccc1 ZINC000002330476 569274563 /nfs/dbraw/zinc/27/45/63/569274563.db2.gz IUVKLHXRXAZCTO-UHFFFAOYSA-N 0 0 449.514 4.741 50 5 IJBARN CCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1cccc(Br)c1 ZINC000002342090 569275211 /nfs/dbraw/zinc/27/52/11/569275211.db2.gz PZAIZZMSCVGXET-UHFFFAOYSA-N 0 0 425.282 4.733 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4sc3nc2-c2cccs2)cc1 ZINC000002364049 569287789 /nfs/dbraw/zinc/28/77/89/569287789.db2.gz WTQRSKHBUGTJDQ-UHFFFAOYSA-N 0 0 432.526 4.757 50 5 IJBARN COc1cc2sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)nc2cc1Cl ZINC000009192633 569294111 /nfs/dbraw/zinc/29/41/11/569294111.db2.gz ATSBWWMMGNHOLR-UHFFFAOYSA-N 0 0 432.889 4.719 50 5 IJBARN CC(C)c1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C2)cc1 ZINC000009280850 569294937 /nfs/dbraw/zinc/29/49/37/569294937.db2.gz IVZFLAYIPRSAIA-GOSISDBHSA-N 0 0 430.464 4.673 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br ZINC000009288321 569295133 /nfs/dbraw/zinc/29/51/33/569295133.db2.gz IHNMAMFCLCWZQX-UHFFFAOYSA-N 0 0 437.290 4.681 50 5 IJBARN COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1Br ZINC000009358667 569295842 /nfs/dbraw/zinc/29/58/42/569295842.db2.gz JZYPPKQQEHVCRN-UHFFFAOYSA-N 0 0 434.271 4.742 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@@H]3c1cccc([N+](=O)[O-])c1 ZINC000012371467 569304175 /nfs/dbraw/zinc/30/41/75/569304175.db2.gz RNAGNOOQHCAKTL-XMMPIXPASA-N 0 0 427.460 4.873 50 5 IJBARN O=[N+]([O-])c1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019646264 569324931 /nfs/dbraw/zinc/32/49/31/569324931.db2.gz GYJUZBPTHVJXEG-UHFFFAOYSA-N 0 0 447.560 4.940 50 5 IJBARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1 ZINC000020281762 569358618 /nfs/dbraw/zinc/35/86/18/569358618.db2.gz OZDXTCMMGYSYAZ-QHCPKHFHSA-N 0 0 440.459 4.977 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cc(Cl)ccc1O ZINC000095470814 569371664 /nfs/dbraw/zinc/37/16/64/569371664.db2.gz XLWRXEHSEVOGHP-UHFFFAOYSA-N 0 0 447.628 4.670 50 5 IJBARN Cc1ccc(C(=O)N(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)Cc2ccccc2)cc1 ZINC000096277898 569388885 /nfs/dbraw/zinc/38/88/85/569388885.db2.gz VBCDESSEGHCSGD-UHFFFAOYSA-N 0 0 442.475 4.838 50 5 IJBARN C[C@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccco1 ZINC000096278020 569388971 /nfs/dbraw/zinc/38/89/71/569388971.db2.gz FSUFPVGPWDQGPJ-MRXNPFEDSA-N 0 0 432.436 4.684 50 5 IJBARN COc1cc(-c2noc(COCc3ccccc3)n2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000096280753 569389678 /nfs/dbraw/zinc/38/96/78/569389678.db2.gz MQWVUFSGIPHVQR-UHFFFAOYSA-N 0 0 447.447 4.949 50 5 IJBARN Cc1nn(Cc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)c(C)c1[N+](=O)[O-] ZINC000002793638 569421511 /nfs/dbraw/zinc/42/15/11/569421511.db2.gz ZDGZUIKLKHPGDU-UHFFFAOYSA-N 0 0 434.525 4.620 50 5 IJBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1nccc2-c1cccc([N+](=O)[O-])c1 ZINC000002799136 569422195 /nfs/dbraw/zinc/42/21/95/569422195.db2.gz CSDXJGAFIPYWFP-UHFFFAOYSA-N 0 0 428.235 4.864 50 5 IJBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1c(F)cccc1Cl ZINC000002815217 569422908 /nfs/dbraw/zinc/42/29/08/569422908.db2.gz ASARNMLTWUFTSI-UHFFFAOYSA-N 0 0 428.938 4.670 50 5 IJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])c(C)cc5C)o4)c(=O)n23)c(C)c1 ZINC000002920977 569425424 /nfs/dbraw/zinc/42/54/24/569425424.db2.gz HXBARQXCRZHVQJ-FBHDLOMBSA-N 0 0 445.500 4.859 50 5 IJBARN O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002983405 569433710 /nfs/dbraw/zinc/43/37/10/569433710.db2.gz ORHOSZJHKWKAOY-UHFFFAOYSA-N 0 0 442.699 4.813 50 5 IJBARN O=C(c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CC(=O)Nc2ccccc21 ZINC000003447782 569451424 /nfs/dbraw/zinc/45/14/24/569451424.db2.gz YOZBGMHXZXKMLJ-UHFFFAOYSA-N 0 0 439.880 4.998 50 5 IJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H](C)c2cccc(O)c2)c([N+](=O)[O-])c1 ZINC000058244724 569451519 /nfs/dbraw/zinc/45/15/19/569451519.db2.gz ZMUFHSVNPZKGSF-MRXNPFEDSA-N 0 0 441.509 4.689 50 5 IJBARN O=C(Oc1ccccc1)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000058423744 569454541 /nfs/dbraw/zinc/45/45/41/569454541.db2.gz YHHAHUMASOCQIU-UHFFFAOYSA-N 0 0 429.782 4.588 50 5 IJBARN Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C ZINC000008651076 569469696 /nfs/dbraw/zinc/46/96/96/569469696.db2.gz FDRSMIAMEKLYAM-UHFFFAOYSA-N 0 0 443.504 4.688 50 5 IJBARN CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc21 ZINC000008818355 569476996 /nfs/dbraw/zinc/47/69/96/569476996.db2.gz UHLUCINLQCFLMV-UHFFFAOYSA-N 0 0 432.432 4.944 50 5 IJBARN CCCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)cc1 ZINC000008871224 569480784 /nfs/dbraw/zinc/48/07/84/569480784.db2.gz HIXRKGNALCQHRV-UHFFFAOYSA-N 0 0 442.475 4.627 50 5 IJBARN COC(=O)c1ccccc1OCCn1c2ccc(OC)cc2c2nc3ccccc3nc21 ZINC000008974691 569492929 /nfs/dbraw/zinc/49/29/29/569492929.db2.gz KZQFUFNNFUGMJZ-UHFFFAOYSA-N 0 0 427.460 4.612 50 5 IJBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000009111601 569502313 /nfs/dbraw/zinc/50/23/13/569502313.db2.gz GYXVHJIRCCRLEK-LBPRGKRZSA-N 0 0 448.870 4.816 50 5 IJBARN Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)o1 ZINC000009284473 569519090 /nfs/dbraw/zinc/51/90/90/569519090.db2.gz JJVNSWVJPVHENY-UHFFFAOYSA-N 0 0 438.387 4.703 50 5 IJBARN Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3O)oc2c(C)c1 ZINC000009340213 569523845 /nfs/dbraw/zinc/52/38/45/569523845.db2.gz FSNWMGJSBKTZHN-UHFFFAOYSA-N 0 0 433.420 4.743 50 5 IJBARN Cc1ccccc1OCC(=O)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009414298 569532010 /nfs/dbraw/zinc/53/20/10/569532010.db2.gz SXDNBUOUKYMMAS-UHFFFAOYSA-N 0 0 445.431 4.919 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccccc3)c2ncn1Cc1ccccc1Cl ZINC000009541998 569545886 /nfs/dbraw/zinc/54/58/86/569545886.db2.gz HUFFXDSNLLPETB-UHFFFAOYSA-N 0 0 437.890 4.985 50 5 IJBARN COc1ccccc1/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccccc1OC ZINC000009553969 569546799 /nfs/dbraw/zinc/54/67/99/569546799.db2.gz SCQHCIHRVTVJTC-LCUIJRPUSA-N 0 0 445.431 4.843 50 5 IJBARN Cc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009608933 569552254 /nfs/dbraw/zinc/55/22/54/569552254.db2.gz HCYBJPYCOSLHRH-UHFFFAOYSA-N 0 0 441.531 4.543 50 5 IJBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009708228 569561847 /nfs/dbraw/zinc/56/18/47/569561847.db2.gz PLWSDSQPBPRFEZ-IBGZPJMESA-N 0 0 427.913 4.844 50 5 IJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2c(F)cccc2Cl)c1 ZINC000010187878 569578778 /nfs/dbraw/zinc/57/87/78/569578778.db2.gz CTGGBFWUYLOUCA-UHFFFAOYSA-N 0 0 436.226 4.503 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2nc3c(ccc(Cl)c3Cl)s2)cc1[N+](=O)[O-] ZINC000002881144 569584136 /nfs/dbraw/zinc/58/41/36/569584136.db2.gz HHIZFTLQTQWXPP-UHFFFAOYSA-N 0 0 441.321 4.947 50 5 IJBARN O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009569374 132234857 /nfs/dbraw/zinc/23/48/57/132234857.db2.gz SOOKHMIZXUARRE-UHFFFAOYSA-N 0 0 425.828 4.687 50 5 IJBARN O=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1 ZINC000002694082 132256362 /nfs/dbraw/zinc/25/63/62/132256362.db2.gz BYAOIQQRMKWZTP-UHFFFAOYSA-N 0 0 443.868 4.584 50 5 IJBARN Cc1ccccc1-c1noc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)n1 ZINC000008587106 132282815 /nfs/dbraw/zinc/28/28/15/132282815.db2.gz CVROZPAMMBVWCF-UHFFFAOYSA-N 0 0 441.491 4.947 50 5 IJBARN O=C(Nc1cccc(Cl)c1N1CCOCC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000009422073 132316552 /nfs/dbraw/zinc/31/65/52/132316552.db2.gz DYPSLNZNBXSIGR-UHFFFAOYSA-N 0 0 429.904 4.535 50 5 IJBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000009635661 132324204 /nfs/dbraw/zinc/32/42/04/132324204.db2.gz ODGMKGCLLJNOAZ-UHFFFAOYSA-N 0 0 448.523 4.886 50 5 IJBARN CC(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000033000259 519836355 /nfs/dbraw/zinc/83/63/55/519836355.db2.gz AVCALHKHYZOHBY-UHFFFAOYSA-N 0 0 431.452 4.870 50 5 IJBARN CC1(C)Cc2c(sc3ncn4nc5c6cc(Br)ccc6nc-5nc4c23)CO1 ZINC000012390207 520577965 /nfs/dbraw/zinc/57/79/65/520577965.db2.gz YDDXDXDIEAEKHD-UHFFFAOYSA-N 0 0 440.326 4.606 50 5 IJBARN CCCCSc1nnc2c(n1)O[C@@H](/C=C\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000034138179 520980598 /nfs/dbraw/zinc/98/05/98/520980598.db2.gz VNHLHHSLPGMIHM-YHWKNFMLSA-N 0 0 425.470 4.776 50 5 IJBARN CCCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000021149220 521363923 /nfs/dbraw/zinc/36/39/23/521363923.db2.gz BOODXNDNNGEFGD-UHFFFAOYSA-N 0 0 432.484 4.550 50 5 IJBARN COC(=O)c1cnc(Sc2ccccc2NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012370026 522342581 /nfs/dbraw/zinc/34/25/81/522342581.db2.gz VPGZFSZIQGBWMP-UHFFFAOYSA-N 0 0 443.868 4.833 50 5 IJBARN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)cc1 ZINC000012657893 523990580 /nfs/dbraw/zinc/99/05/80/523990580.db2.gz MVEWHXYCURKFJY-KRWDZBQOSA-N 0 0 447.491 4.953 50 5 IJBARN Cc1cc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)ccc1[N+](=O)[O-] ZINC000008432550 524195942 /nfs/dbraw/zinc/19/59/42/524195942.db2.gz JMMNDPNQXHLWTJ-UHFFFAOYSA-N 0 0 436.376 4.643 50 5 IJBARN Cc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1[N+](=O)[O-] ZINC000012928466 524201326 /nfs/dbraw/zinc/20/13/26/524201326.db2.gz NADPTXLAKIWKPY-UHFFFAOYSA-N 0 0 426.476 4.745 50 5 IJBARN Cc1cc(C)cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000012696646 524371413 /nfs/dbraw/zinc/37/14/13/524371413.db2.gz RURDSWDQJGUYQL-CQSZACIVSA-N 0 0 425.466 4.519 50 5 IJBARN Cc1cc(C)cc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000012696652 524371725 /nfs/dbraw/zinc/37/17/25/524371725.db2.gz RURDSWDQJGUYQL-AWEZNQCLSA-N 0 0 425.466 4.519 50 5 IJBARN COc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)c(OC)c1 ZINC000016992595 524662189 /nfs/dbraw/zinc/66/21/89/524662189.db2.gz BVBNLWSRCZIFRQ-UHFFFAOYSA-N 0 0 438.465 4.549 50 5 IJBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035910867 524921024 /nfs/dbraw/zinc/92/10/24/524921024.db2.gz JMOYSAMQVLGDOV-QHCPKHFHSA-N 0 0 433.489 4.934 50 5 IJBARN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000008396172 525047149 /nfs/dbraw/zinc/04/71/49/525047149.db2.gz IYRPCQSGTJAFMV-BUVRLJJBSA-N 0 0 435.483 4.833 50 5 IJBARN Cc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s2)cc1Cl ZINC000020664026 525328951 /nfs/dbraw/zinc/32/89/51/525328951.db2.gz DIAVWGLZSBCKQY-UHFFFAOYSA-N 0 0 431.905 4.655 50 5 IJBARN O=C(Oc1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000012648426 526438235 /nfs/dbraw/zinc/43/82/35/526438235.db2.gz FXFSVZSJHXEGJZ-MOSHPQCFSA-N 0 0 448.818 4.812 50 5 IJBARN Cc1nc(COc2cccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)c2)cs1 ZINC000012783626 526908807 /nfs/dbraw/zinc/90/88/07/526908807.db2.gz QBFUEDFMRTUQJR-UHFFFAOYSA-N 0 0 431.901 4.864 50 5 IJBARN O=c1c([N+](=O)[O-])c(Oc2ccc(-c3ccc(Br)cc3)cc2)nc2ccccn12 ZINC000012906510 527453298 /nfs/dbraw/zinc/45/32/98/527453298.db2.gz LPVNAMPOBXXXIK-UHFFFAOYSA-N 0 0 438.237 4.825 50 5 IJBARN CCNc1cc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)ccc1[N+](=O)[O-] ZINC000009971674 535521680 /nfs/dbraw/zinc/52/16/80/535521680.db2.gz SWKYLCFTTCWJOE-UHFFFAOYSA-N 0 0 444.944 4.857 50 5 IJBARN CN1c2ccc(I)cc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000004420018 556502371 /nfs/dbraw/zinc/50/23/71/556502371.db2.gz HTSBIZWEKAANKU-IBGZPJMESA-N 0 0 448.260 4.729 50 5 IJBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCc1nc(-c2ccccc2)cs1 ZINC000032916220 556614607 /nfs/dbraw/zinc/61/46/07/556614607.db2.gz OGNDLXPPHSRGQH-UHFFFAOYSA-N 0 0 443.428 4.624 50 5 IJBARN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NCCCS(=O)(=O)Cc1ccccc1 ZINC000032916231 556614618 /nfs/dbraw/zinc/61/46/18/556614618.db2.gz AFZOECCNFNNPPJ-UHFFFAOYSA-N 0 0 436.839 4.684 50 5 IJBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc(C(F)(F)F)n(C)n5)nc34)c21 ZINC000017103218 556667206 /nfs/dbraw/zinc/66/72/06/556667206.db2.gz ZYUZCPFCHGQADZ-UHFFFAOYSA-N 0 0 439.373 4.553 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209539 556673358 /nfs/dbraw/zinc/67/33/58/556673358.db2.gz UDCANTFWWZYEOR-QHCPKHFHSA-N 0 0 426.432 4.743 50 5 IJBARN CCOC(=O)c1ccccc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc21 ZINC000003320393 556810249 /nfs/dbraw/zinc/81/02/49/556810249.db2.gz ZJBVKHKMJFVPPT-UHFFFAOYSA-N 0 0 427.456 4.965 50 5 IJBARN CCOc1nc(C(=O)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n2ccc3ccccc3c12 ZINC000096558520 556833870 /nfs/dbraw/zinc/83/38/70/556833870.db2.gz NXILWTQRCHBUOR-UHFFFAOYSA-N 0 0 438.421 4.635 50 5 IJBARN Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000019800084 556917457 /nfs/dbraw/zinc/91/74/57/556917457.db2.gz PTVHXLCIZXJROP-LJQANCHMSA-N 0 0 425.481 4.709 50 5 IJBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1ccco1)c1ccc(F)cc1F ZINC000048354748 557072949 /nfs/dbraw/zinc/07/29/49/557072949.db2.gz PBBXUHKXIVBMEM-UHFFFAOYSA-N 0 0 441.434 4.916 50 5 IJBARN Cc1nn(Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c(C)c1[N+](=O)[O-] ZINC000000653678 557125118 /nfs/dbraw/zinc/12/51/18/557125118.db2.gz ALVGPKIUAYDCAE-UHFFFAOYSA-N 0 0 436.365 4.867 50 5 IJBARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000011444413 557148352 /nfs/dbraw/zinc/14/83/52/557148352.db2.gz TYKVLXNOWJYSRV-UHFFFAOYSA-N 0 0 448.790 4.574 50 5 IJBARN O=C(NCc1ccccc1)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000000731945 557161366 /nfs/dbraw/zinc/16/13/66/557161366.db2.gz NDXRIRSIUQGIKJ-UHFFFAOYSA-N 0 0 435.505 4.717 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1cccc(C(F)(F)F)c1 ZINC000027533685 557264415 /nfs/dbraw/zinc/26/44/15/557264415.db2.gz VPWVDAXIXOIWLI-UHFFFAOYSA-N 0 0 441.365 4.720 50 5 IJBARN COc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2cccc(OC)c2)cc1 ZINC000023505122 557364201 /nfs/dbraw/zinc/36/42/01/557364201.db2.gz SZCONRLXSPDGDD-LCUIJRPUSA-N 0 0 445.431 4.843 50 5 IJBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102782630 557387577 /nfs/dbraw/zinc/38/75/77/557387577.db2.gz PNFFNIAEDMZJNK-SFTDATJTSA-N 0 0 431.492 4.568 50 5 IJBARN O=C(O[C@H](c1ccccc1)c1nccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008687615 562963047 /nfs/dbraw/zinc/96/30/47/562963047.db2.gz BJENLVAGPSSPAG-JOCHJYFZSA-N 0 0 429.388 4.998 50 5 aggregator IJBARN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012858647 562983229 /nfs/dbraw/zinc/98/32/29/562983229.db2.gz NEQMUIDCJQYFQX-UHFFFAOYSA-N 0 0 427.464 4.991 50 5 IJBARN Cc1cc(Br)cc(C)c1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000955090 568647221 /nfs/dbraw/zinc/64/72/21/568647221.db2.gz BVMXGIXUWBYZQA-UHFFFAOYSA-N 0 0 436.287 4.601 50 5 IJBARN Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000976275 568647225 /nfs/dbraw/zinc/64/72/25/568647225.db2.gz NXWWDJQVECSDES-UHFFFAOYSA-N 0 0 445.504 4.788 50 5 IJBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 ZINC000001037940 568653636 /nfs/dbraw/zinc/65/36/36/568653636.db2.gz ZFKWINSIFULDLF-UHFFFAOYSA-N 0 0 431.297 4.869 50 5 IJBARN O=C(OCc1c(F)cccc1Cl)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001115844 568659627 /nfs/dbraw/zinc/65/96/27/568659627.db2.gz KVPXZZLYUPLGBS-UHFFFAOYSA-N 0 0 449.843 4.577 50 5 IJBARN COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl ZINC000001149051 568661047 /nfs/dbraw/zinc/66/10/47/568661047.db2.gz ROGVZNUSODQEHE-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001192271 568736620 /nfs/dbraw/zinc/73/66/20/568736620.db2.gz PUCRKIDLSMTMGG-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN N=C1S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000001203761 568736994 /nfs/dbraw/zinc/73/69/94/568736994.db2.gz ZGZLECZIUGPBTG-OOGFWKSISA-N 0 0 435.417 4.639 50 5 IJBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2C(N)=O)C1 ZINC000001217883 568737798 /nfs/dbraw/zinc/73/77/98/568737798.db2.gz MZZSPEDYVXQZHE-CQSZACIVSA-N 0 0 429.542 4.857 50 5 IJBARN COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)ccc1[N+](=O)[O-] ZINC000001218409 568737955 /nfs/dbraw/zinc/73/79/55/568737955.db2.gz VCXFWBJSUHLIKB-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Oc1ccc(Br)cc1Br ZINC000025692355 568775280 /nfs/dbraw/zinc/77/52/80/568775280.db2.gz ZZOHFKLMQBIVAD-UHFFFAOYSA-N 0 0 446.051 4.739 50 5 IJBARN CCCCNC(=O)/C(NC(=O)c1ccccc1)=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000015684790 568804525 /nfs/dbraw/zinc/80/45/25/568804525.db2.gz LDYJIUUYAGEPAO-VHXPQNKSSA-N 0 0 441.487 4.681 50 5 IJBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2 ZINC000006077236 568821256 /nfs/dbraw/zinc/82/12/56/568821256.db2.gz KLZQMMNRSGCZAZ-LJQANCHMSA-N 0 0 446.257 4.795 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015799278 568839384 /nfs/dbraw/zinc/83/93/84/568839384.db2.gz HSMIKNKDIPRXGT-FPYGCLRLSA-N 0 0 439.821 4.629 50 5 IJBARN C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006177175 568852462 /nfs/dbraw/zinc/85/24/62/568852462.db2.gz HZWXGNAOQIOOFP-AWEZNQCLSA-N 0 0 435.465 4.555 50 5 IJBARN O=C(OC[C@@H]1CC1(Cl)Cl)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012950784 568872249 /nfs/dbraw/zinc/87/22/49/568872249.db2.gz CJTXEVYWKSIGSG-NSHDSACASA-N 0 0 428.655 4.830 50 5 IJBARN Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)[C@@H](F)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000006245487 568880994 /nfs/dbraw/zinc/88/09/94/568880994.db2.gz CGTBJXCDRBCMFT-AWEZNQCLSA-N 0 0 442.337 4.914 50 5 IJBARN CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 ZINC000016448087 568903148 /nfs/dbraw/zinc/90/31/48/568903148.db2.gz WAHMSMOXUHPOKW-UHFFFAOYSA-N 0 0 432.933 4.611 50 5 IJBARN COc1ccccc1C(=O)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1 ZINC000001897642 568917563 /nfs/dbraw/zinc/91/75/63/568917563.db2.gz OAUWNTKSQPNGKO-UHFFFAOYSA-N 0 0 436.902 4.653 50 5 IJBARN C[C@@H](NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)c1ccccc1 ZINC000008792431 568927336 /nfs/dbraw/zinc/92/73/36/568927336.db2.gz LFIYFNFQWPURPC-QGZVFWFLSA-N 0 0 447.494 4.848 50 5 biogenic IJBARN Cc1ccccc1C1=N/C(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)O1 ZINC000002054736 568940437 /nfs/dbraw/zinc/94/04/37/568940437.db2.gz COVIWXSCHIKMKX-XDHOZWIPSA-N 0 0 445.387 4.948 50 5 IJBARN CCN1c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2Sc2ccccc2C1=O ZINC000064979735 569078254 /nfs/dbraw/zinc/07/82/54/569078254.db2.gz XNSISGBUKLRJBO-UHFFFAOYSA-N 0 0 433.489 4.907 50 5 IJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000238923667 569137906 /nfs/dbraw/zinc/13/79/06/569137906.db2.gz PGMOKPXIUVCHPT-ZFFYZDHPSA-N 0 0 426.472 4.591 50 5 IJBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059767 569152259 /nfs/dbraw/zinc/15/22/59/569152259.db2.gz HEEGZWWWJXZAJE-YADHBBJMSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010059800 569152327 /nfs/dbraw/zinc/15/23/27/569152327.db2.gz NJKYZRSTXAXTIQ-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209575 569176003 /nfs/dbraw/zinc/17/60/03/569176003.db2.gz BQDKLYYMXAFZME-HSZRJFAPSA-N 0 0 426.432 4.743 50 5 IJBARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002124408 569183903 /nfs/dbraw/zinc/18/39/03/569183903.db2.gz DPZOYXHCYAHWRO-HSZRJFAPSA-N 0 0 445.471 4.803 50 5 biogenic IJBARN CCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384818 569192232 /nfs/dbraw/zinc/19/22/32/569192232.db2.gz HQJHYECXNXURFZ-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002235032 569211899 /nfs/dbraw/zinc/21/18/99/569211899.db2.gz PYFKIQUGLYHYHL-UHFFFAOYSA-N 0 0 448.324 4.765 50 5 IJBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccccc3C)c2=O)cc1 ZINC000002253309 569216597 /nfs/dbraw/zinc/21/65/97/569216597.db2.gz SEBSEAZKBDQVCZ-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1Cc1ccccc1 ZINC000002318047 569272585 /nfs/dbraw/zinc/27/25/85/569272585.db2.gz HBFLDUZRWYMGBB-UHFFFAOYSA-N 0 0 431.499 4.699 50 5 IJBARN CCn1c2ccccc2c(=O)c(-c2ccc(OC)cc2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002352401 569284132 /nfs/dbraw/zinc/28/41/32/569284132.db2.gz NHOJHUWFNSAFQK-UHFFFAOYSA-N 0 0 443.459 4.858 50 5 IJBARN O=C1[C@H]2[C@@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1c3ccccc3C2c2ccccc21 ZINC000018068257 569284718 /nfs/dbraw/zinc/28/47/18/569284718.db2.gz NZBCBCZBEWMAPD-JQBYJRRVSA-N 0 0 430.847 4.645 50 5 IJBARN CCOc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)cc1 ZINC000002378114 569289529 /nfs/dbraw/zinc/28/95/29/569289529.db2.gz PEUAQJSEOLETMT-UHFFFAOYSA-N 0 0 447.498 4.731 50 5 IJBARN O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000010372903 569299884 /nfs/dbraw/zinc/29/98/84/569299884.db2.gz SJWBGFNWMCQBIQ-UHFFFAOYSA-N 0 0 442.475 4.926 50 5 IJBARN Cc1nn(Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)c(C)c1[N+](=O)[O-] ZINC000013075888 569309225 /nfs/dbraw/zinc/30/92/25/569309225.db2.gz NMKHBGHQHVCAKZ-HXUWFJFHSA-N 0 0 444.285 4.827 50 5 IJBARN CCOC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1 ZINC000013098375 569309702 /nfs/dbraw/zinc/30/97/02/569309702.db2.gz OJMJPOBSWXSMMC-UHFFFAOYSA-N 0 0 425.388 4.608 50 5 IJBARN Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000019633489 569324134 /nfs/dbraw/zinc/32/41/34/569324134.db2.gz DVDHVUBWSBILTM-UHFFFAOYSA-N 0 0 441.443 4.862 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(C)cc3)cc12 ZINC000019912806 569331891 /nfs/dbraw/zinc/33/18/91/569331891.db2.gz YOCFLWLABDIALB-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN CCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277062 569388730 /nfs/dbraw/zinc/38/87/30/569388730.db2.gz QHBBZBQUIABMDB-UHFFFAOYSA-N 0 0 448.401 4.759 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000002462577 569403623 /nfs/dbraw/zinc/40/36/23/569403623.db2.gz PCAIBVHXWRZHFH-XTZNXHDOSA-N 0 0 429.498 4.965 50 5 IJBARN CC(C)(C)NC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000002461554 569403813 /nfs/dbraw/zinc/40/38/13/569403813.db2.gz WSUIEIHMWWOIEO-HKWRFOASSA-N 0 0 433.464 4.540 50 5 IJBARN COc1cc(CN2COc3cc(C)c4c5ccccc5c(=O)oc4c3C2)cc(OC)c1OC ZINC000055393861 569404313 /nfs/dbraw/zinc/40/43/13/569404313.db2.gz HWTVGFBKZDGMEL-UHFFFAOYSA-N 0 0 447.487 4.633 50 5 biogenic IJBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Cl)cc1 ZINC000028312874 569409802 /nfs/dbraw/zinc/40/98/02/569409802.db2.gz FHZXOJZEHPZBDH-KGENOOAVSA-N 0 0 435.867 4.966 50 5 IJBARN O=[N+]([O-])c1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1 ZINC000002790035 569421184 /nfs/dbraw/zinc/42/11/84/569421184.db2.gz KERDKVMEZAZUGS-UHFFFAOYSA-N 0 0 433.449 4.575 50 5 IJBARN O=C(Oc1cccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000002953124 569431930 /nfs/dbraw/zinc/43/19/30/569431930.db2.gz PBDUKOBKVINTNE-JAIQZWGSSA-N 0 0 448.818 4.812 50 5 IJBARN COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000003115812 569440491 /nfs/dbraw/zinc/44/04/91/569440491.db2.gz LRODODXQSQDENQ-UHFFFAOYSA-N 0 0 437.477 4.656 50 5 IJBARN O=[N+]([O-])c1cc(Br)cc2c3cc(Br)ccc3n(C[C@H]3CO3)c21 ZINC000003151621 569440983 /nfs/dbraw/zinc/44/09/83/569440983.db2.gz SIPRJNZZNJXSAN-JTQLQIEISA-N 0 0 426.064 4.627 50 5 IJBARN O=C(CSc1nc(-c2ccccc2[N+](=O)[O-])c[nH]1)NC(c1ccccc1)c1ccccc1 ZINC000030835662 569449183 /nfs/dbraw/zinc/44/91/83/569449183.db2.gz IUGXCBVFXMOMJJ-UHFFFAOYSA-N 0 0 444.516 4.983 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000004090640 569458820 /nfs/dbraw/zinc/45/88/20/569458820.db2.gz SWBSXJPZPKDLMC-FNORWQNLSA-N 0 0 440.714 4.917 50 5 IJBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004091549 569458876 /nfs/dbraw/zinc/45/88/76/569458876.db2.gz VEGDOOJKBWKRER-SFHVURJKSA-N 0 0 448.498 4.869 50 5 IJBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008405118 569464023 /nfs/dbraw/zinc/46/40/23/569464023.db2.gz VDEABOSATNEJIX-UHFFFAOYSA-N 0 0 440.393 4.815 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccccc1-c1nc2ccccc2s1 ZINC000008723294 569471823 /nfs/dbraw/zinc/47/18/23/569471823.db2.gz CKSXZZKKYNAQDY-UHFFFAOYSA-N 0 0 426.475 4.948 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1Cl ZINC000008834535 569477980 /nfs/dbraw/zinc/47/79/80/569477980.db2.gz JFHUWQMAKVPZEE-UHFFFAOYSA-N 0 0 447.926 4.992 50 5 IJBARN Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1 ZINC000040074236 569486209 /nfs/dbraw/zinc/48/62/09/569486209.db2.gz MABLJRJZPFIDBT-SGTLLEGYSA-N 0 0 437.949 4.558 50 5 IJBARN Cc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1 ZINC000040074235 569486230 /nfs/dbraw/zinc/48/62/30/569486230.db2.gz MABLJRJZPFIDBT-XIKOKIGWSA-N 0 0 437.949 4.558 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(-n2cc[nH]c2=S)c1 ZINC000040087158 569486763 /nfs/dbraw/zinc/48/67/63/569486763.db2.gz STBGOMXUFKRUEL-UHFFFAOYSA-N 0 0 426.501 4.642 50 5 IJBARN O=C(Oc1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008972212 569492773 /nfs/dbraw/zinc/49/27/73/569492773.db2.gz QWQOSQSPCQLQLF-NDENLUEZSA-N 0 0 448.818 4.812 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000245241863 569501097 /nfs/dbraw/zinc/50/10/97/569501097.db2.gz SBXUCIUHBBPSOI-URXFXBBRSA-N 0 0 431.448 4.854 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1cccc(Oc2ccccc2)c1 ZINC000009125010 569504563 /nfs/dbraw/zinc/50/45/63/569504563.db2.gz YSPOCWHNVKHOQG-OAHLLOKOSA-N 0 0 436.420 4.580 50 5 IJBARN CC(C)Cn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(Cl)cc1Cl ZINC000009302965 569520937 /nfs/dbraw/zinc/52/09/37/569520937.db2.gz KRMIPXAPKCJCQP-UHFFFAOYSA-N 0 0 428.319 4.878 50 5 IJBARN Nc1c(C(=O)Nc2ccccc2Cl)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316916 569522281 /nfs/dbraw/zinc/52/22/81/569522281.db2.gz NSAHRSRRNFODOB-UHFFFAOYSA-N 0 0 434.839 4.566 50 5 IJBARN O=C(Nc1c2ccccc2oc1C(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000009328372 569522879 /nfs/dbraw/zinc/52/28/79/569522879.db2.gz YWNSQWCNKZVDLD-UHFFFAOYSA-N 0 0 430.372 4.553 50 5 IJBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1 ZINC000009331637 569523091 /nfs/dbraw/zinc/52/30/91/569523091.db2.gz XJCAYHKZKSQFRH-UHFFFAOYSA-N 0 0 433.493 4.652 50 5 IJBARN Clc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1 ZINC000009345790 569524167 /nfs/dbraw/zinc/52/41/67/569524167.db2.gz KMMVGRWVVBWFNO-UHFFFAOYSA-N 0 0 426.958 4.811 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 ZINC000009349224 569524681 /nfs/dbraw/zinc/52/46/81/569524681.db2.gz VAEUPOPJMFVROU-HNNXBMFYSA-N 0 0 438.145 4.711 50 5 IJBARN CCOc1ccc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009444181 569535778 /nfs/dbraw/zinc/53/57/78/569535778.db2.gz GUHWBNXVPAROFM-UHFFFAOYSA-N 0 0 430.464 4.573 50 5 IJBARN Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n(CC(C)C)c1C ZINC000009466659 569538257 /nfs/dbraw/zinc/53/82/57/569538257.db2.gz XPZTYXCRKPNEKK-UHFFFAOYSA-N 0 0 430.452 4.814 50 5 IJBARN O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009518475 569544077 /nfs/dbraw/zinc/54/40/77/569544077.db2.gz OKIKJDJCPIINLY-UHFFFAOYSA-N 0 0 445.387 4.574 50 5 IJBARN C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc2C1 ZINC000009545983 569546176 /nfs/dbraw/zinc/54/61/76/569546176.db2.gz XKIZZTAUVDNCET-JTQLQIEISA-N 0 0 442.415 4.595 50 5 IJBARN CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000009585282 569549491 /nfs/dbraw/zinc/54/94/91/569549491.db2.gz DEPHBSVXDLLBDW-DEOSSOPVSA-N 0 0 447.462 4.583 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000009792838 569568318 /nfs/dbraw/zinc/56/83/18/569568318.db2.gz QEMPXLLBEFYYLG-OAHLLOKOSA-N 0 0 449.463 4.635 50 5 IJBARN COc1cc(NC(=O)CCCn2c3ccccc3c(=O)c3cc(C)ccc32)cc(OC)c1 ZINC000009861376 569572011 /nfs/dbraw/zinc/57/20/11/569572011.db2.gz KPXORDFRWFHXHD-UHFFFAOYSA-N 0 0 430.504 4.899 50 5 IJBARN Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Cl)cc1 ZINC000000657960 193875393 /nfs/dbraw/zinc/87/53/93/193875393.db2.gz FHZXOJZEHPZBDH-STZFKDTASA-N 0 0 435.867 4.966 50 5 IJBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3nc2-c2cccc([N+](=O)[O-])c2)c1 ZINC000006148250 193885217 /nfs/dbraw/zinc/88/52/17/193885217.db2.gz MANYVNGKISUQEL-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000006280814 193895160 /nfs/dbraw/zinc/89/51/60/193895160.db2.gz QZCAQQMRIOXVFL-HNNXBMFYSA-N 0 0 449.492 4.863 50 5 IJBARN Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-] ZINC000009313328 132313628 /nfs/dbraw/zinc/31/36/28/132313628.db2.gz NYJBLRRVWASYSE-UHFFFAOYSA-N 0 0 438.919 4.823 50 5 IJBARN O=C(CC1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009614394 132323678 /nfs/dbraw/zinc/32/36/78/132323678.db2.gz NCQSIXYJLIKERR-UHFFFAOYSA-N 0 0 429.476 4.571 50 5 IJBARN CCCC(=O)OCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-] ZINC000020684531 519880593 /nfs/dbraw/zinc/88/05/93/519880593.db2.gz BYOMZKJDSQGMKS-UHFFFAOYSA-N 0 0 436.877 4.691 50 5 IJBARN CCCCn1c(=O)c2sc3nc(C)cc(COC)c3c2nc1-c1ccc([N+](=O)[O-])cc1 ZINC000012410998 521360235 /nfs/dbraw/zinc/36/02/35/521360235.db2.gz DAGNIQYCDQJVOB-UHFFFAOYSA-N 0 0 438.509 4.836 50 5 IJBARN CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1c(C)onc1-c1ccccc1Cl ZINC000035586227 521448879 /nfs/dbraw/zinc/44/88/79/521448879.db2.gz JOPWVVIJNAQPIZ-UHFFFAOYSA-N 0 0 435.845 4.702 50 5 IJBARN COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000012370032 522342033 /nfs/dbraw/zinc/34/20/33/522342033.db2.gz JOWRRQJQAHJENK-UHFFFAOYSA-N 0 0 438.465 4.880 50 5 IJBARN COc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000016601848 523097969 /nfs/dbraw/zinc/09/79/69/523097969.db2.gz GDKLLHKRNSZNKR-KRWDZBQOSA-N 0 0 442.475 4.947 50 5 IJBARN COc1ccc(C(=O)Nc2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000040105162 523758602 /nfs/dbraw/zinc/75/86/02/523758602.db2.gz INSLNYBUFUKYBW-HNNXBMFYSA-N 0 0 438.280 4.728 50 5 IJBARN CCc1ccc2oc(-c3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3O)nc2c1 ZINC000012651622 524060977 /nfs/dbraw/zinc/06/09/77/524060977.db2.gz NZYBLHRJXJEIDX-UHFFFAOYSA-N 0 0 433.420 4.689 50 5 IJBARN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000035912304 524390354 /nfs/dbraw/zinc/39/03/54/524390354.db2.gz ATAQGXZGRGWGNN-QHCPKHFHSA-N 0 0 449.488 4.634 50 5 IJBARN Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000017137717 524899781 /nfs/dbraw/zinc/89/97/81/524899781.db2.gz DAVBGIDBXXKOOJ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035910868 524920291 /nfs/dbraw/zinc/92/02/91/524920291.db2.gz JMOYSAMQVLGDOV-HSZRJFAPSA-N 0 0 433.489 4.934 50 5 IJBARN Cc1ccc(NC(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)cc1Br ZINC000012522151 525070281 /nfs/dbraw/zinc/07/02/81/525070281.db2.gz RDXFSVFYQYWWCJ-UHFFFAOYSA-N 0 0 437.293 4.770 50 5 IJBARN Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000012461641 525233547 /nfs/dbraw/zinc/23/35/47/525233547.db2.gz GZLMIZUQHZDZSN-UHFFFAOYSA-N 0 0 430.869 4.642 50 5 IJBARN Cc1ccc(-c2noc(CCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)cc1 ZINC000018946989 525874754 /nfs/dbraw/zinc/87/47/54/525874754.db2.gz OEXQPPJZNVRCEV-UHFFFAOYSA-N 0 0 435.465 4.648 50 5 IJBARN Cc1c2ccccc2oc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000022885332 525977721 /nfs/dbraw/zinc/97/77/21/525977721.db2.gz DRPFVYLRUANRPU-UHFFFAOYSA-N 0 0 433.386 4.631 50 5 IJBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)Cc1ccccc1N1CCCCC1 ZINC000012555015 526129722 /nfs/dbraw/zinc/12/97/22/526129722.db2.gz DMQZNHOMTJHKKR-MRXNPFEDSA-N 0 0 430.936 4.698 50 5 IJBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1 ZINC000002685936 526611156 /nfs/dbraw/zinc/61/11/56/526611156.db2.gz GYHKDWNGJPPWID-NRFANRHFSA-N 0 0 439.830 4.571 50 5 IJBARN Cc1nc(COc2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)cs1 ZINC000012807036 526905877 /nfs/dbraw/zinc/90/58/77/526905877.db2.gz ZIUBQSUANXDDIZ-UHFFFAOYSA-N 0 0 431.901 4.864 50 5 IJBARN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000004575896 556002242 /nfs/dbraw/zinc/00/22/42/556002242.db2.gz BKABMAUUXBWEBF-IBGZPJMESA-N 0 0 425.481 4.791 50 5 IJBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000032931845 556676641 /nfs/dbraw/zinc/67/66/41/556676641.db2.gz MQZXHNQXMPOVTP-HRAATJIYSA-N 0 0 435.505 4.572 50 5 IJBARN Cc1cccc(C2=NN(C(=O)c3ccccc3[N+](=O)[O-])[C@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000252488076 556690097 /nfs/dbraw/zinc/69/00/97/556690097.db2.gz IIWCVOFJASCONU-QFIPXVFZSA-N 0 0 430.420 4.803 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)cc1[N+](=O)[O-] ZINC000024344622 556827218 /nfs/dbraw/zinc/82/72/18/556827218.db2.gz GAKUJMCHXLSLBJ-UHFFFAOYSA-N 0 0 435.267 4.797 50 5 IJBARN CCOC(=O)c1sc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCCC2)nc1C ZINC000013961260 557005786 /nfs/dbraw/zinc/00/57/86/557005786.db2.gz AVFPJNDAGHVVBE-UHFFFAOYSA-N 0 0 437.905 4.779 50 5 IJBARN COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017179715 557038244 /nfs/dbraw/zinc/03/82/44/557038244.db2.gz RVBOUAUJGAXGHV-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CSCC[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2[nH]1 ZINC000049649891 557117623 /nfs/dbraw/zinc/11/76/23/557117623.db2.gz NJMOKDFLRCGBJP-SFHVURJKSA-N 0 0 436.493 4.955 50 5 IJBARN COc1ccc(/C=C\C(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1OC ZINC000033333528 557118225 /nfs/dbraw/zinc/11/82/25/557118225.db2.gz FKDLMUHUJVTKRK-CLFYSBASSA-N 0 0 437.477 4.810 50 5 IJBARN Cc1csc(Sc2ccc(C(=O)N[C@H]3CCOc4ccccc43)cc2[N+](=O)[O-])n1 ZINC000024647109 557120649 /nfs/dbraw/zinc/12/06/49/557120649.db2.gz RYAGOXWXFZBFAT-HNNXBMFYSA-N 0 0 427.507 4.765 50 5 IJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)N1CCCC1 ZINC000044087344 557209921 /nfs/dbraw/zinc/20/99/21/557209921.db2.gz OTVGYECPNZSHOW-UHFFFAOYSA-N 0 0 442.928 4.815 50 5 IJBARN O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1Cl ZINC000014008909 557278632 /nfs/dbraw/zinc/27/86/32/557278632.db2.gz WBYNKDJMHUVBHG-UHFFFAOYSA-N 0 0 425.253 4.584 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)Nc1ccccc1Sc1ccccc1 ZINC000014360693 557335734 /nfs/dbraw/zinc/33/57/34/557335734.db2.gz JEFGEZJOFYEATI-NTCAYCPXSA-N 0 0 434.473 4.941 50 5 IJBARN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1ccccc1[N+](=O)[O-] ZINC000023336559 557349226 /nfs/dbraw/zinc/34/92/26/557349226.db2.gz HVVWBCTUZAMOPV-UHFFFAOYSA-N 0 0 443.525 4.840 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccncc21 ZINC000023935890 557387784 /nfs/dbraw/zinc/38/77/84/557387784.db2.gz BCJCQIZTSDLMKB-UHFFFAOYSA-N 0 0 437.809 4.537 50 5 IJBARN COc1ccccc1-n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c1=O ZINC000002378265 562927319 /nfs/dbraw/zinc/92/73/19/562927319.db2.gz LGDNRRBGLSOJJM-UHFFFAOYSA-N 0 0 447.498 4.898 50 5 IJBARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1 ZINC000003238573 562933207 /nfs/dbraw/zinc/93/32/07/562933207.db2.gz OKUDLRWYVQPPKQ-UHFFFAOYSA-N 0 0 437.433 4.568 50 5 IJBARN Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccccc3[N+](=O)[O-])n2)c1 ZINC000008586909 562950115 /nfs/dbraw/zinc/95/01/15/562950115.db2.gz MKAOVBBSSKMFOV-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN COc1cc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008587035 562950225 /nfs/dbraw/zinc/95/02/25/562950225.db2.gz SCOVWECRMDKIED-UHFFFAOYSA-N 0 0 440.456 4.692 50 5 aggregator IJBARN COc1ccc(-c2noc(-c3ccc(NCc4ccccc4OC)c([N+](=O)[O-])c3)n2)cc1 ZINC000008586918 562950242 /nfs/dbraw/zinc/95/02/42/562950242.db2.gz NSVDTLDPXWSCBK-UHFFFAOYSA-N 0 0 432.436 4.941 50 5 IJBARN CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-] ZINC000008666155 562960444 /nfs/dbraw/zinc/96/04/44/562960444.db2.gz KQMWGMYCERRTFP-FMIVXFBMSA-N 0 0 436.420 4.563 50 5 IJBARN CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])nc21 ZINC000009829711 562977357 /nfs/dbraw/zinc/97/73/57/562977357.db2.gz QMOJKYACLCWNEZ-UHFFFAOYSA-N 0 0 434.477 4.845 50 5 IJBARN Cc1nnc(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)n1-c1cccc(Cl)c1 ZINC000000976471 568647453 /nfs/dbraw/zinc/64/74/53/568647453.db2.gz JJXPOORLSAZLDM-LBPRGKRZSA-N 0 0 431.905 4.565 50 5 IJBARN CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001002215 568649860 /nfs/dbraw/zinc/64/98/60/568649860.db2.gz LIQZPVWARNQBGN-UHFFFAOYSA-N 0 0 440.477 4.685 50 5 IJBARN Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000001067131 568655559 /nfs/dbraw/zinc/65/55/59/568655559.db2.gz YTVAFXTYTCMFGU-UHFFFAOYSA-N 0 0 445.479 4.778 50 5 IJBARN Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1[N+](=O)[O-] ZINC000001097393 568658199 /nfs/dbraw/zinc/65/81/99/568658199.db2.gz RQGXVNJHXDKBME-WQRHYEAKSA-N 0 0 437.839 4.910 50 5 IJBARN Cc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001152481 568662373 /nfs/dbraw/zinc/66/23/73/568662373.db2.gz GOAWBMRUTSTBBK-UHFFFAOYSA-N 0 0 430.869 4.592 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3)cc12 ZINC000025576162 568736202 /nfs/dbraw/zinc/73/62/02/568736202.db2.gz YREDKADEGIMWIN-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001444169 568815104 /nfs/dbraw/zinc/81/51/04/568815104.db2.gz WTPMMQQVKKTUBU-GZTJUZNOSA-N 0 0 439.221 4.962 50 5 IJBARN Cc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1F ZINC000006148281 568846610 /nfs/dbraw/zinc/84/66/10/568846610.db2.gz ZEDMGMMOUISNHV-UHFFFAOYSA-N 0 0 444.382 4.900 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000015868274 568851322 /nfs/dbraw/zinc/85/13/22/568851322.db2.gz BXGLGSPYVANXED-INIZCTEOSA-N 0 0 449.492 4.571 50 5 IJBARN Cc1nc(SCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)n(C2CCCCC2)c1C ZINC000016129733 568871524 /nfs/dbraw/zinc/87/15/24/568871524.db2.gz RUMUISHJCBSZMY-UHFFFAOYSA-N 0 0 428.558 4.985 50 5 IJBARN Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000016282716 568875449 /nfs/dbraw/zinc/87/54/49/568875449.db2.gz CUXNMXKSXJIMHO-UHFFFAOYSA-N 0 0 447.476 4.542 50 5 IJBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000002064390 568941136 /nfs/dbraw/zinc/94/11/36/568941136.db2.gz OWLFTRNWHLUIAZ-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN Cc1c(C(=O)N2CCC(c3nc(-c4ccc(Cl)cc4)no3)CC2)cccc1[N+](=O)[O-] ZINC000064818331 568966414 /nfs/dbraw/zinc/96/64/14/568966414.db2.gz AHASOJSDFQYUQW-UHFFFAOYSA-N 0 0 426.860 4.626 50 5 IJBARN Cc1nn(Cc2ccc(C(=O)N[C@H](C)c3cccc(-n4cccc4)c3)cc2)c(C)c1[N+](=O)[O-] ZINC000036611139 569123535 /nfs/dbraw/zinc/12/35/35/569123535.db2.gz OONYATIMMUZOSM-QGZVFWFLSA-N 0 0 443.507 4.738 50 5 IJBARN CCCCn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000065322350 569136562 /nfs/dbraw/zinc/13/65/62/569136562.db2.gz OVWUFKXQMAOSSD-UHFFFAOYSA-N 0 0 435.528 4.983 50 5 IJBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059771 569152268 /nfs/dbraw/zinc/15/22/68/569152268.db2.gz KEBZSSMKBBSQKI-YADHBBJMSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060320 569152397 /nfs/dbraw/zinc/15/23/97/569152397.db2.gz HMCNJUZWIOTTIO-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000013322556 569155025 /nfs/dbraw/zinc/15/50/25/569155025.db2.gz OEZBCTQDIGERBB-SNVBAGLBSA-N 0 0 435.933 4.812 50 5 IJBARN CC(C)(C(=O)NCc1ccccc1[N+](=O)[O-])[C@@H](O)c1cccc(OCc2ccccc2)c1 ZINC000089621119 569159942 /nfs/dbraw/zinc/15/99/42/569159942.db2.gz FGAAYEUWDZCUPF-QHCPKHFHSA-N 0 0 434.492 4.550 50 5 IJBARN CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2s1 ZINC000017095789 569172586 /nfs/dbraw/zinc/17/25/86/569172586.db2.gz OFAFSQANHUSJDN-UHFFFAOYSA-N 0 0 428.470 4.594 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209572 569175996 /nfs/dbraw/zinc/17/59/96/569175996.db2.gz BQDKLYYMXAFZME-QHCPKHFHSA-N 0 0 426.432 4.743 50 5 IJBARN Cc1cccc(C2=NN(C(=O)c3ccccc3[N+](=O)[O-])[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000252488075 569186681 /nfs/dbraw/zinc/18/66/81/569186681.db2.gz IIWCVOFJASCONU-JOCHJYFZSA-N 0 0 430.420 4.803 50 5 IJBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1F ZINC000027522147 569250035 /nfs/dbraw/zinc/25/00/35/569250035.db2.gz VJLQVJILERZCQU-WQRHYEAKSA-N 0 0 425.441 4.513 50 5 IJBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027527436 569263226 /nfs/dbraw/zinc/26/32/26/569263226.db2.gz BWEZZJIGHLMHSZ-YVLHZVERSA-N 0 0 445.859 4.858 50 5 IJBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002301548 569271395 /nfs/dbraw/zinc/27/13/95/569271395.db2.gz CRIGDBXKFRTTTQ-UHFFFAOYSA-N 0 0 441.535 4.714 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1CCc1ccccc1 ZINC000002306960 569271803 /nfs/dbraw/zinc/27/18/03/569271803.db2.gz ZVXNEMMYQZXFAV-UHFFFAOYSA-N 0 0 449.489 4.974 50 5 IJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002335978 569274809 /nfs/dbraw/zinc/27/48/09/569274809.db2.gz ULDITCJRKFDSPU-OAQYLSRUSA-N 0 0 431.444 4.557 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4sc3nc2-c2ccc(F)cc2)cc1 ZINC000002363406 569287791 /nfs/dbraw/zinc/28/77/91/569287791.db2.gz HWISBLMADYHFSW-UHFFFAOYSA-N 0 0 444.487 4.834 50 5 IJBARN CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc21 ZINC000008856784 569291247 /nfs/dbraw/zinc/29/12/47/569291247.db2.gz PGAXNYGVJCDMOB-UHFFFAOYSA-N 0 0 431.876 4.896 50 5 biogenic,in-vitro IJBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019832030 569330201 /nfs/dbraw/zinc/33/02/01/569330201.db2.gz MBXSKZCCXMQRTQ-UHFFFAOYSA-N 0 0 435.911 4.796 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCC[C@@H]2c2nc(Cc3ccc(Br)cc3)no2)c(F)c1 ZINC000095394839 569363553 /nfs/dbraw/zinc/36/35/53/569363553.db2.gz KVLRXKZEZXNKNN-QGZVFWFLSA-N 0 0 447.264 4.812 50 5 IJBARN COCCCNc1c2cccc3c2c(cc1[N+](=O)[O-])C(=O)N(c1c(C)cccc1C)C3=O ZINC000095470795 569371691 /nfs/dbraw/zinc/37/16/91/569371691.db2.gz GRXMUSCXYFVVRN-UHFFFAOYSA-N 0 0 433.464 4.614 50 5 IJBARN O=C(CCCOc1ccc2c(c1)CCC(=O)N2)Nc1ccc2oc3ccccc3c(=O)c2c1 ZINC000096002178 569379094 /nfs/dbraw/zinc/37/90/94/569379094.db2.gz BKOBFBSZHQSICZ-UHFFFAOYSA-N 0 0 442.471 4.629 50 5 IJBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccco1 ZINC000096278019 569388989 /nfs/dbraw/zinc/38/89/89/569388989.db2.gz FSUFPVGPWDQGPJ-INIZCTEOSA-N 0 0 432.436 4.684 50 5 IJBARN C[C@@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccc([N+](=O)[O-])cc2)CCCO1 ZINC000096292520 569391329 /nfs/dbraw/zinc/39/13/29/569391329.db2.gz OJJDKBACVAJUBM-JPYJTQIMSA-N 0 0 441.915 4.937 50 5 IJBARN O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 ZINC000055491794 569406296 /nfs/dbraw/zinc/40/62/96/569406296.db2.gz COWSUMWGEGDWII-UHFFFAOYSA-N 0 0 435.911 4.801 50 5 IJBARN COc1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1[N+](=O)[O-] ZINC000002636385 569413026 /nfs/dbraw/zinc/41/30/26/569413026.db2.gz XNJYNFOLUACWFG-QHCPKHFHSA-N 0 0 430.416 4.866 50 5 IJBARN CCn1ncc(Cl)c1CN(C)C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000002730073 569418183 /nfs/dbraw/zinc/41/81/83/569418183.db2.gz XCFZYURKHCIUDN-UHFFFAOYSA-N 0 0 442.903 4.624 50 5 IJBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c1nccc2-c1cccc([N+](=O)[O-])c1 ZINC000002798004 569421708 /nfs/dbraw/zinc/42/17/08/569421708.db2.gz INASBOUZVMYAQN-UHFFFAOYSA-N 0 0 427.342 4.576 50 5 IJBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1ccc(Cl)cc1 ZINC000002810502 569422897 /nfs/dbraw/zinc/42/28/97/569422897.db2.gz IZTIAFKTRAHWFB-UHFFFAOYSA-N 0 0 434.823 4.554 50 5 IJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5cc(C)cc([N+](=O)[O-])c5C)o4)c(=O)n23)c(C)c1 ZINC000002914976 569424756 /nfs/dbraw/zinc/42/47/56/569424756.db2.gz PWSCHKIPOZDULO-NHDPSOOVSA-N 0 0 445.500 4.859 50 5 IJBARN O=[N+]([O-])c1cc(Br)cc2c3cc(Br)ccc3n(C[C@@H]3CO3)c21 ZINC000003151622 569440981 /nfs/dbraw/zinc/44/09/81/569440981.db2.gz SIPRJNZZNJXSAN-SNVBAGLBSA-N 0 0 426.064 4.627 50 5 IJBARN O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003300227 569444371 /nfs/dbraw/zinc/44/43/71/569444371.db2.gz STOZYVJWUDRQHX-UHFFFAOYSA-N 0 0 425.824 4.867 50 5 IJBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1SCc1cccc([N+](=O)[O-])c1 ZINC000003350734 569447357 /nfs/dbraw/zinc/44/73/57/569447357.db2.gz WRBJCZJJJZYGRB-UHFFFAOYSA-N 0 0 425.422 4.547 50 5 IJBARN C[C@@H](Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])[C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000217540854 569448236 /nfs/dbraw/zinc/44/82/36/569448236.db2.gz BKGQDHJNBGUGPK-YCUWUJFZSA-N 0 0 429.395 4.654 50 5 IJBARN Cc1ccc2nc(NC(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])ccc3Cl)C(C)C)sc2c1 ZINC000003429692 569450733 /nfs/dbraw/zinc/45/07/33/569450733.db2.gz CFYMAWQRJLZGNR-KRWDZBQOSA-N 0 0 446.916 4.559 50 5 IJBARN O=C(OCCOc1ccccc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003499772 569452753 /nfs/dbraw/zinc/45/27/53/569452753.db2.gz IALCDQXGJGPSLN-UHFFFAOYSA-N 0 0 425.824 4.715 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000008454755 569464976 /nfs/dbraw/zinc/46/49/76/569464976.db2.gz FDSJYPCCSNXYOF-UHFFFAOYSA-N 0 0 439.378 4.503 50 5 IJBARN Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1CC(=O)N(C)Cc1ccccc1[N+](=O)[O-] ZINC000040133371 569490426 /nfs/dbraw/zinc/49/04/26/569490426.db2.gz VHJZHKNALJHLIE-UHFFFAOYSA-N 0 0 426.904 4.560 50 5 IJBARN O=C(Nc1ccccn1)[C@H]1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000040149362 569492450 /nfs/dbraw/zinc/49/24/50/569492450.db2.gz YDBZPCJINTUVJW-NSHDSACASA-N 0 0 428.798 4.517 50 5 IJBARN O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc([N+](=O)[O-])cc1 ZINC000009108946 569501870 /nfs/dbraw/zinc/50/18/70/569501870.db2.gz BAGBEQYACVLIMP-UHFFFAOYSA-N 0 0 436.431 4.619 50 5 IJBARN C[C@@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009128764 569505476 /nfs/dbraw/zinc/50/54/76/569505476.db2.gz CMWCQVBNDFWKTF-GFCCVEGCSA-N 0 0 442.855 4.596 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009193133 569510812 /nfs/dbraw/zinc/51/08/12/569510812.db2.gz VUSQWMQZORHHFC-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000009281711 569518605 /nfs/dbraw/zinc/51/86/05/569518605.db2.gz IZMSJMCKUOEWOU-AWEZNQCLSA-N 0 0 443.507 4.580 50 5 IJBARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316843 569522280 /nfs/dbraw/zinc/52/22/80/569522280.db2.gz IPMMZQZNMZMQTK-UHFFFAOYSA-N 0 0 434.839 4.566 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1nccs1)C3=O ZINC000009328340 569522936 /nfs/dbraw/zinc/52/29/36/569522936.db2.gz ISZYJXOVZBAYIE-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)C3=O ZINC000009347672 569524309 /nfs/dbraw/zinc/52/43/09/569524309.db2.gz DQNFWCWQZIEEIF-QHCPKHFHSA-N 0 0 440.455 4.798 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009414253 569531970 /nfs/dbraw/zinc/53/19/70/569531970.db2.gz SYVWJCWBFMHDHA-UHFFFAOYSA-N 0 0 446.375 4.754 50 5 IJBARN COc1cc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)c(C)cc1[N+](=O)[O-] ZINC000009439280 569535061 /nfs/dbraw/zinc/53/50/61/569535061.db2.gz NDHPVHGEHVNGQZ-UHFFFAOYSA-N 0 0 434.857 4.575 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1cccnc1Cl)c1ccccc1 ZINC000009439980 569535125 /nfs/dbraw/zinc/53/51/25/569535125.db2.gz SLNKLFQJQLLGSJ-KRWDZBQOSA-N 0 0 446.246 4.833 50 5 IJBARN Cc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(CC(C)C)c1C ZINC000009466594 569538178 /nfs/dbraw/zinc/53/81/78/569538178.db2.gz GXLZSWVALJUJBU-UHFFFAOYSA-N 0 0 430.452 4.814 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)nc2sc3c(c21)CCCC3 ZINC000009545843 569546218 /nfs/dbraw/zinc/54/62/18/569546218.db2.gz DARZYTZKKUIPFG-UHFFFAOYSA-N 0 0 444.538 4.526 50 5 IJBARN Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c([N+](=O)[O-])cc1C ZINC000009793904 569568333 /nfs/dbraw/zinc/56/83/33/569568333.db2.gz GGHZXCRIVONITA-UHFFFAOYSA-N 0 0 429.527 4.597 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 ZINC000009829680 569570095 /nfs/dbraw/zinc/57/00/95/569570095.db2.gz DSTVAYOKXAPFCX-RMKNXTFCSA-N 0 0 434.452 4.985 50 5 IJBARN COc1ccc2sc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000009829744 569570173 /nfs/dbraw/zinc/57/01/73/569570173.db2.gz GDULEIDKXNJAEF-WDZFZDKYSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000009906274 569573147 /nfs/dbraw/zinc/57/31/47/569573147.db2.gz IVNABVBELHDYMW-UHFFFAOYSA-N 0 0 438.823 4.503 50 5 IJBARN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000008902522 132297352 /nfs/dbraw/zinc/29/73/52/132297352.db2.gz DDSFSGHHMHWKJJ-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN Cc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 ZINC000009190285 132307941 /nfs/dbraw/zinc/30/79/41/132307941.db2.gz DYDWZELVSNFBPR-UHFFFAOYSA-N 0 0 448.479 4.991 50 5 IJBARN O=C(c1cc(-c2cccs2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009511993 132319947 /nfs/dbraw/zinc/31/99/47/132319947.db2.gz ZOIYVLQTPFZHIV-UHFFFAOYSA-N 0 0 444.516 4.834 50 5 IJBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)o2)c([N+](=O)[O-])c1 ZINC000010035119 132334133 /nfs/dbraw/zinc/33/41/33/132334133.db2.gz ACZRKSRFXRXAJV-UHFFFAOYSA-N 0 0 441.871 4.906 50 5 IJBARN CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009891929 518671039 /nfs/dbraw/zinc/67/10/39/518671039.db2.gz RTQIJOSXRSWOGB-UHFFFAOYSA-N 0 0 430.936 4.669 50 5 IJBARN CCCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020595003 521364925 /nfs/dbraw/zinc/36/49/25/521364925.db2.gz IPBIXHJOUASJRI-UHFFFAOYSA-N 0 0 432.484 4.550 50 5 IJBARN CNc1ccc(C=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)cc1[N+](=O)[O-] ZINC000020837255 522605600 /nfs/dbraw/zinc/60/56/00/522605600.db2.gz PFVWVCGIPGHCEP-UHFFFAOYSA-N 0 0 444.491 4.914 50 5 IJBARN Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2c1C ZINC000009253424 525425508 /nfs/dbraw/zinc/42/55/08/525425508.db2.gz KWEBSGRUMMMSMP-UHFFFAOYSA-N 0 0 435.358 4.507 50 5 IJBARN Cc1c(C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cccc1[N+](=O)[O-] ZINC000048279564 525564154 /nfs/dbraw/zinc/56/41/54/525564154.db2.gz HZNRYPWBCMPNQI-UHFFFAOYSA-N 0 0 440.297 4.903 50 5 IJBARN Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1[N+](=O)[O-] ZINC000021112586 526458252 /nfs/dbraw/zinc/45/82/52/526458252.db2.gz IGXSJHZBQMLUJL-CSKARUKUSA-N 0 0 427.482 4.788 50 5 IJBARN Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012527305 526584674 /nfs/dbraw/zinc/58/46/74/526584674.db2.gz FRXGHJAKCKEPTK-UHFFFAOYSA-N 0 0 442.928 4.643 50 5 IJBARN O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000017465965 527368804 /nfs/dbraw/zinc/36/88/04/527368804.db2.gz CMNWVSMJEYBPCQ-UHFFFAOYSA-N 0 0 441.312 4.855 50 5 IJBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 ZINC000012561617 527393548 /nfs/dbraw/zinc/39/35/48/527393548.db2.gz XMWZKNZIBMDOBD-GBXCKJPGSA-N 0 0 429.432 4.608 50 5 IJBARN Cn1ccnc1[C@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000012601674 527465404 /nfs/dbraw/zinc/46/54/04/527465404.db2.gz MFFYQUPRNWJZRX-JOCHJYFZSA-N 0 0 445.454 4.730 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccc(OC)cc4oc3nc2C2CCCCC2)cc1 ZINC000002353179 556083139 /nfs/dbraw/zinc/08/31/39/556083139.db2.gz XNRPFRYEOOOKTB-UHFFFAOYSA-N 0 0 446.503 4.616 50 5 IJBARN Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1ccc([N+](=O)[O-])c2ncccc12 ZINC000097379011 556141551 /nfs/dbraw/zinc/14/15/51/556141551.db2.gz GROZOHLESBRSBU-UHFFFAOYSA-N 0 0 435.871 4.780 50 5 IJBARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000229950588 556412015 /nfs/dbraw/zinc/41/20/15/556412015.db2.gz RSBJEZXJRKBQLG-LIONHTAISA-N 0 0 426.472 4.591 50 5 IJBARN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000005070682 556630628 /nfs/dbraw/zinc/63/06/28/556630628.db2.gz TZSILJTZDGVKQM-GOSISDBHSA-N 0 0 425.481 4.853 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1 ZINC000013778484 556731325 /nfs/dbraw/zinc/73/13/25/556731325.db2.gz NQOBZJDWGPBNKC-LJQANCHMSA-N 0 0 436.807 4.693 50 5 IJBARN O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003308009 556809211 /nfs/dbraw/zinc/80/92/11/556809211.db2.gz YMQLRWMKVVKSSW-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN Cc1nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2c(=O)n1-c1ccccc1 ZINC000023143742 557025491 /nfs/dbraw/zinc/02/54/91/557025491.db2.gz YNVJSZXYCKIXBG-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN CSc1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1[N+](=O)[O-] ZINC000010822324 557030670 /nfs/dbraw/zinc/03/06/70/557030670.db2.gz QXLWXOONDHFVDA-UHFFFAOYSA-N 0 0 440.521 4.556 50 5 IJBARN Cc1cc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccccc3)C2)c(S(C)(=O)=O)s1 ZINC000017198246 557040237 /nfs/dbraw/zinc/04/02/37/557040237.db2.gz MIPHHVTZKBLFEQ-FQEVSTJZSA-N 0 0 441.534 4.724 50 5 IJBARN Cc1cc(C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)ccc1[N+](=O)[O-] ZINC000048365854 557074901 /nfs/dbraw/zinc/07/49/01/557074901.db2.gz OOHGRTKDYOHZPE-UHFFFAOYSA-N 0 0 440.297 4.903 50 5 IJBARN Cc1cccc(C2=N/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)c1 ZINC000033347598 557122962 /nfs/dbraw/zinc/12/29/62/557122962.db2.gz FMOFWVPLCPDUKN-UNOMPAQXSA-N 0 0 445.387 4.948 50 5 IJBARN CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 ZINC000015016205 557215053 /nfs/dbraw/zinc/21/50/53/557215053.db2.gz ASJMLXHUVZIIRV-IBGZPJMESA-N 0 0 439.497 4.851 50 5 IJBARN O=C(COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCCCCC1 ZINC000014129503 557308203 /nfs/dbraw/zinc/30/82/03/557308203.db2.gz OLQQJSUVCVZJLZ-UHFFFAOYSA-N 0 0 432.860 4.600 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(C)cc(-c2ccc(Cl)cc2)n1 ZINC000014152807 557309909 /nfs/dbraw/zinc/30/99/09/557309909.db2.gz WNTXIJVDEJYBNM-UHFFFAOYSA-N 0 0 444.900 4.753 50 5 IJBARN Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 ZINC000014360700 557335692 /nfs/dbraw/zinc/33/56/92/557335692.db2.gz OTBULFZECJYALG-UHFFFAOYSA-N 0 0 441.443 4.914 50 5 IJBARN COc1ccc(Nc2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])cc1Cl ZINC000102782501 557387559 /nfs/dbraw/zinc/38/75/59/557387559.db2.gz DTZBDDKBHRKVKB-GASCZTMLSA-N 0 0 429.860 4.680 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000000879602 557849018 /nfs/dbraw/zinc/84/90/18/557849018.db2.gz LUYGWVDBSGOOKN-DNGMOHDESA-N 0 0 427.526 4.558 50 5 IJBARN COc1ccc(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000000888318 557856928 /nfs/dbraw/zinc/85/69/28/557856928.db2.gz BSIDCCHQFKZJQC-UHFFFAOYSA-N 0 0 446.488 4.826 50 5 IJBARN CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000001853861 562924848 /nfs/dbraw/zinc/92/48/48/562924848.db2.gz IPPAUTOBDWNELX-UHFFFAOYSA-N 0 0 447.749 4.779 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000025329555 568652745 /nfs/dbraw/zinc/65/27/45/568652745.db2.gz YBMORTIKWUIRQK-GBXCKJPGSA-N 0 0 429.432 4.608 50 5 IJBARN CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000001109479 568657871 /nfs/dbraw/zinc/65/78/71/568657871.db2.gz XKQFJLABAAKRPR-UHFFFAOYSA-N 0 0 426.432 4.902 50 5 IJBARN O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000001165291 568664858 /nfs/dbraw/zinc/66/48/58/568664858.db2.gz DBWVNCDFLGLTEO-UHFFFAOYSA-N 0 0 433.041 4.704 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000001172979 568732293 /nfs/dbraw/zinc/73/22/93/568732293.db2.gz VSOLUJUKVNYOIJ-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)oc2c1 ZINC000001171078 568732402 /nfs/dbraw/zinc/73/24/02/568732402.db2.gz LJJLONGEMFLDIS-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)oc2c1 ZINC000001176589 568732557 /nfs/dbraw/zinc/73/25/57/568732557.db2.gz CGINCCCPBVBGTB-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001181010 568735841 /nfs/dbraw/zinc/73/58/41/568735841.db2.gz MQNFUMPWQTWNJH-QPJJXVBHSA-N 0 0 429.807 4.793 50 5 IJBARN Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000003245749 568743721 /nfs/dbraw/zinc/74/37/21/568743721.db2.gz MYMPPZAWNQPNSR-UHFFFAOYSA-N 0 0 435.918 4.883 50 5 IJBARN Cc1c(C(=O)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cnn1-c1ccc(Br)cc1 ZINC000025836533 568784631 /nfs/dbraw/zinc/78/46/31/568784631.db2.gz INSVYVZYWLBDKF-ZDUSSCGKSA-N 0 0 443.301 4.685 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3nc2-c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000006148254 568846571 /nfs/dbraw/zinc/84/65/71/568846571.db2.gz GSIMHUWKTCCYNN-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN CCCCCc1ccc([C@@]2(O)C=C(C(F)(F)F)NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000006472304 568919852 /nfs/dbraw/zinc/91/98/52/568919852.db2.gz VPLZIRUIGAAFLL-NRFANRHFSA-N 0 0 449.429 4.937 50 5 IJBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NC1CCCCCC1 ZINC000008792106 568927138 /nfs/dbraw/zinc/92/71/38/568927138.db2.gz OSWIATOBJQAHKZ-UHFFFAOYSA-N 0 0 439.515 4.810 50 5 biogenic IJBARN CC(=O)N1N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000064819820 568966739 /nfs/dbraw/zinc/96/67/39/568966739.db2.gz VKXOTWMLWOGJQJ-JOCHJYFZSA-N 0 0 448.391 4.534 50 5 IJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 ZINC000017101491 569173413 /nfs/dbraw/zinc/17/34/13/569173413.db2.gz NREGKOVGZOJEGN-RTBURBONSA-N 0 0 437.525 4.517 50 5 IJBARN COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017139014 569174531 /nfs/dbraw/zinc/17/45/31/569174531.db2.gz CUTMYWUUHOQCBJ-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CC(C)COc1nc(-c2ccco2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037384906 569192288 /nfs/dbraw/zinc/19/22/88/569192288.db2.gz BFHCSVGZZMTYFA-UHFFFAOYSA-N 0 0 447.451 4.723 50 5 IJBARN O=c1c2ccccc2oc2nc(-c3cccc(Br)c3)n(Cc3ccco3)c(=O)c12 ZINC000002210195 569194045 /nfs/dbraw/zinc/19/40/45/569194045.db2.gz AUZXETDUEPLLGA-UHFFFAOYSA-N 0 0 449.260 4.574 50 5 IJBARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1cccc(F)c1F ZINC000037574940 569201364 /nfs/dbraw/zinc/20/13/64/569201364.db2.gz BLAFOTYJJRLTMN-GOSISDBHSA-N 0 0 444.434 4.615 50 5 IJBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)cc2)c1 ZINC000027521857 569224672 /nfs/dbraw/zinc/22/46/72/569224672.db2.gz CTUNYYXNVVZFOK-STZFKDTASA-N 0 0 435.867 4.966 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002299770 569269191 /nfs/dbraw/zinc/26/91/91/569269191.db2.gz DKPAMBCLQJDCJN-UHFFFAOYSA-N 0 0 427.508 4.873 50 5 IJBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2[C@@H](C)c2ccccc2)cc1 ZINC000002346658 569281107 /nfs/dbraw/zinc/28/11/07/569281107.db2.gz BNPIMNVCQBCVII-KRWDZBQOSA-N 0 0 437.499 4.533 50 5 IJBARN CCCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000008997567 569292869 /nfs/dbraw/zinc/29/28/69/569292869.db2.gz WBDORKXGCLJCQM-UHFFFAOYSA-N 0 0 440.500 4.585 50 5 IJBARN CC1=Nc2nc3ccccc3n2[C@H](c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OC(C)C ZINC000009289249 569295074 /nfs/dbraw/zinc/29/50/74/569295074.db2.gz IAYJICHGIWOWDZ-LJQANCHMSA-N 0 0 426.860 4.838 50 5 IJBARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000009296039 569295114 /nfs/dbraw/zinc/29/51/14/569295114.db2.gz SZJDQVCNERBJRE-JCMHNJIXSA-N 0 0 445.500 4.778 50 5 IJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000009306313 569295308 /nfs/dbraw/zinc/29/53/08/569295308.db2.gz KAHBGJOSZNDYSF-LJQANCHMSA-N 0 0 439.541 4.626 50 5 IJBARN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009439923 569296301 /nfs/dbraw/zinc/29/63/01/569296301.db2.gz MKYLSMIUVLZVOY-UHFFFAOYSA-N 0 0 443.488 4.845 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002407008 569300237 /nfs/dbraw/zinc/30/02/37/569300237.db2.gz PPBCZSWONMDXFS-INIZCTEOSA-N 0 0 441.535 4.825 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c(=O)n1CCC(C)C ZINC000002407067 569300255 /nfs/dbraw/zinc/30/02/55/569300255.db2.gz AYAVLJCPRFHCCL-UHFFFAOYSA-N 0 0 425.536 4.892 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1CCC(C)C ZINC000002418526 569301773 /nfs/dbraw/zinc/30/17/73/569301773.db2.gz FBZYKZMKMSCVRU-UHFFFAOYSA-N 0 0 429.499 4.836 50 5 IJBARN Cc1cc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982789 569305733 /nfs/dbraw/zinc/30/57/33/569305733.db2.gz AVSUFRDHYQKLJX-OAQYLSRUSA-N 0 0 427.551 4.921 50 5 IJBARN CCCn1c2[nH]c3c(nc4sc5c(c4c3-c3ccccc3)CCCC5)c2c(=O)n(C)c1=O ZINC000013097518 569309807 /nfs/dbraw/zinc/30/98/07/569309807.db2.gz SYJVAGQZQUKQJV-UHFFFAOYSA-N 0 0 444.560 4.747 50 5 IJBARN C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013112206 569310138 /nfs/dbraw/zinc/31/01/38/569310138.db2.gz OMTCZNGRTXLPIY-ZDUSSCGKSA-N 0 0 434.481 4.956 50 5 IJBARN CC(C)c1ccc(-n2nnnc2S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000013112468 569310155 /nfs/dbraw/zinc/31/01/55/569310155.db2.gz XFNHBZVPIZPPLG-ZDUSSCGKSA-N 0 0 437.485 4.597 50 5 IJBARN CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccccc1Cl ZINC000096277763 569388844 /nfs/dbraw/zinc/38/88/44/569388844.db2.gz VMMOYUZKKVLWEB-UHFFFAOYSA-N 0 0 428.876 4.639 50 5 IJBARN CC(C)(C)CC(=O)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096278048 569388994 /nfs/dbraw/zinc/38/89/94/569388994.db2.gz UIJWGDUYOSCYEK-UHFFFAOYSA-N 0 0 436.512 4.695 50 5 IJBARN O=C(c1cccc(Br)c1)N(C(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000096593996 569401964 /nfs/dbraw/zinc/40/19/64/569401964.db2.gz PKUPZIQYVINUKJ-UHFFFAOYSA-N 0 0 443.228 4.984 50 5 IJBARN COc1ccc([C@H](c2c[nH]c3ccccc32)N(C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028288752 569409487 /nfs/dbraw/zinc/40/94/87/569409487.db2.gz UDBVNEVBIKYPBL-RUZDIDTESA-N 0 0 445.475 4.712 50 5 IJBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002659178 569415733 /nfs/dbraw/zinc/41/57/33/569415733.db2.gz RRQRDWBHLATDGJ-UHFFFAOYSA-N 0 0 431.473 4.577 50 5 IJBARN CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](C)C2 ZINC000002736995 569419228 /nfs/dbraw/zinc/41/92/28/569419228.db2.gz OVTBPFLVDWQIGE-DPQIITEBSA-N 0 0 428.510 4.998 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C)C2 ZINC000002738723 569419282 /nfs/dbraw/zinc/41/92/82/569419282.db2.gz HQKKPGUGTYHTHC-OIOXUXFSSA-N 0 0 428.510 5.000 50 5 IJBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000002755935 569420226 /nfs/dbraw/zinc/42/02/26/569420226.db2.gz OLNUMJFTLOYSKM-UHFFFAOYSA-N 0 0 440.503 4.991 50 5 IJBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000002763807 569420552 /nfs/dbraw/zinc/42/05/52/569420552.db2.gz NVFNSMKMLITKTD-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN Cc1nn(Cc2ccccc2C(=O)Nc2cc(C)ccc2OC(F)F)c(C)c1[N+](=O)[O-] ZINC000002796542 569421680 /nfs/dbraw/zinc/42/16/80/569421680.db2.gz JXMHAHBRGTXLIC-UHFFFAOYSA-N 0 0 430.411 4.619 50 5 IJBARN COc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1[N+](=O)[O-] ZINC000002862836 569423605 /nfs/dbraw/zinc/42/36/05/569423605.db2.gz ADJSBWZUBCXFAL-UHFFFAOYSA-N 0 0 449.488 4.603 50 5 IJBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002883615 569424095 /nfs/dbraw/zinc/42/40/95/569424095.db2.gz PMAIOYMULABVII-UHFFFAOYSA-N 0 0 425.238 4.841 50 5 IJBARN COc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000002929684 569425411 /nfs/dbraw/zinc/42/54/11/569425411.db2.gz NIWJHIOFMVSQSW-CXUHLZMHSA-N 0 0 449.282 4.602 50 5 IJBARN COc1ccc(-n2c(=O)c3sccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002925252 569425622 /nfs/dbraw/zinc/42/56/22/569425622.db2.gz VYCJESKCRNIWMT-UHFFFAOYSA-N 0 0 425.491 4.656 50 5 IJBARN COc1ccc(Cl)cc1Nc1nnc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)s1 ZINC000002956083 569432420 /nfs/dbraw/zinc/43/24/20/569432420.db2.gz GNIZNMLGIGFFKB-UHFFFAOYSA-N 0 0 430.829 4.625 50 5 IJBARN O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020397 569435953 /nfs/dbraw/zinc/43/59/53/569435953.db2.gz BDSBFFHHNBRAOD-UHFFFAOYSA-N 0 0 448.928 4.701 50 5 IJBARN CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000003131458 569440699 /nfs/dbraw/zinc/44/06/99/569440699.db2.gz NDJHUDNTTONXGD-UHFFFAOYSA-N 0 0 443.415 4.780 50 5 IJBARN O=C(Oc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003274068 569443513 /nfs/dbraw/zinc/44/35/13/569443513.db2.gz FXFSVZSJHXEGJZ-DEDYPNTBSA-N 0 0 448.818 4.812 50 5 IJBARN CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003297559 569444879 /nfs/dbraw/zinc/44/48/79/569444879.db2.gz DEVZYPCFWWUCKY-UHFFFAOYSA-N 0 0 433.464 4.937 50 5 IJBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc([N+](=O)[O-])c1 ZINC000004015645 569458184 /nfs/dbraw/zinc/45/81/84/569458184.db2.gz JCCNSUVPGZIZGH-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008741967 569472864 /nfs/dbraw/zinc/47/28/64/569472864.db2.gz GFTIEXKSENVTLN-CQSZACIVSA-N 0 0 445.806 4.709 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1CC(C)C ZINC000008836737 569478181 /nfs/dbraw/zinc/47/81/81/569478181.db2.gz NDJCTPSUVWOBLU-UHFFFAOYSA-N 0 0 431.927 4.961 50 5 IJBARN CC(=O)Oc1cn(-c2cccc(Br)c2)c2nc(C)n3c4ccccc4nc3c12 ZINC000008871219 569480769 /nfs/dbraw/zinc/48/07/69/569480769.db2.gz MATLDKUDIHNFHE-UHFFFAOYSA-N 0 0 435.281 4.823 50 5 IJBARN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 ZINC000008892598 569483461 /nfs/dbraw/zinc/48/34/61/569483461.db2.gz IHPGKDHKAGVURZ-HMMYKYKNSA-N 0 0 425.469 4.546 50 5 IJBARN COCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008996278 569495764 /nfs/dbraw/zinc/49/57/64/569495764.db2.gz CQQNTCDTPSMFHO-UHFFFAOYSA-N 0 0 447.495 4.845 50 5 IJBARN O=C(CCc1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(-c3ccccc3)cn21)NC1CC1 ZINC000040387131 569500902 /nfs/dbraw/zinc/50/09/02/569500902.db2.gz YJBWASZAEMBSNU-UHFFFAOYSA-N 0 0 426.476 4.788 50 5 IJBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000009122079 569504134 /nfs/dbraw/zinc/50/41/34/569504134.db2.gz MRPAJQGRCHYRHK-GOSISDBHSA-N 0 0 440.799 4.741 50 5 IJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC(c1ccccc1)c1ccccc1 ZINC000009130532 569506058 /nfs/dbraw/zinc/50/60/58/569506058.db2.gz UXADECGPEKXYLC-UHFFFAOYSA-N 0 0 437.521 4.581 50 5 IJBARN Cc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o/c2=N\Nc2ccccc2)cc1O ZINC000009144537 569507309 /nfs/dbraw/zinc/50/73/09/569507309.db2.gz TZIOBTVUNKRBQA-RWEWTDSWSA-N 0 0 430.420 4.535 50 5 IJBARN CC(C)NC(=O)NCc1ccc(C(=O)OCc2nc3ccccc3c3ccccc23)cc1 ZINC000009223465 569512926 /nfs/dbraw/zinc/51/29/26/569512926.db2.gz AXQREWDSYMSWFZ-UHFFFAOYSA-N 0 0 427.504 4.953 50 5 IJBARN O=C(COc1ccccc1)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009414263 569531936 /nfs/dbraw/zinc/53/19/36/569531936.db2.gz RZSOGCVGMHORAO-UHFFFAOYSA-N 0 0 431.404 4.611 50 5 IJBARN CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1ccc(Cl)cc1Cl ZINC000009491238 569540334 /nfs/dbraw/zinc/54/03/34/569540334.db2.gz XZFZEOUKRGDMIQ-UHFFFAOYSA-N 0 0 447.116 4.735 50 5 IJBARN O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000009553529 569546759 /nfs/dbraw/zinc/54/67/59/569546759.db2.gz VRIUQWPGNMXSBQ-UHFFFAOYSA-N 0 0 439.225 4.813 50 5 IJBARN C[C@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009647119 569556398 /nfs/dbraw/zinc/55/63/98/569556398.db2.gz LZJUYRZWZLDOHL-VIFPVBQESA-N 0 0 440.378 4.815 50 5 IJBARN Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)s2)c1 ZINC000009983429 569576603 /nfs/dbraw/zinc/57/66/03/569576603.db2.gz YVSYVZSAKDKPTC-UHFFFAOYSA-N 0 0 435.918 4.883 50 5 IJBARN C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006177404 193888474 /nfs/dbraw/zinc/88/84/74/193888474.db2.gz HZWXGNAOQIOOFP-CQSZACIVSA-N 0 0 435.465 4.555 50 5 IJBARN Cc1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)cc1C ZINC000003206796 132262281 /nfs/dbraw/zinc/26/22/81/132262281.db2.gz XIXDXRRRNUPTTG-UHFFFAOYSA-N 0 0 425.238 4.928 50 5 IJBARN O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004045090 132268923 /nfs/dbraw/zinc/26/89/23/132268923.db2.gz WJRTZZALFDZGOO-QHCPKHFHSA-N 0 0 433.533 4.777 50 5 IJBARN Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008855061 132296176 /nfs/dbraw/zinc/29/61/76/132296176.db2.gz MBXPUQWRDGAOTO-UHFFFAOYSA-N 0 0 425.872 4.779 50 5 IJBARN O=c1[nH]nc(-c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000009191270 132307970 /nfs/dbraw/zinc/30/79/70/132307970.db2.gz FFMMNBBLSAMRTH-UHFFFAOYSA-N 0 0 440.503 4.957 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1 ZINC000009403888 132314747 /nfs/dbraw/zinc/31/47/47/132314747.db2.gz ADBAUJRYQYYYAY-UHFFFAOYSA-N 0 0 435.446 4.874 50 5 IJBARN COc1c(Cl)cc(Cl)cc1C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000009469277 132318672 /nfs/dbraw/zinc/31/86/72/132318672.db2.gz MLYSDGRCOLNKIV-UHFFFAOYSA-N 0 0 444.702 4.526 50 5 IJBARN Cc1ccc(C)c(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1 ZINC000009971019 132333238 /nfs/dbraw/zinc/33/32/38/132333238.db2.gz QQALKZQDGPLZIM-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCCC3)c2)CC1 ZINC000009971831 132333365 /nfs/dbraw/zinc/33/33/65/132333365.db2.gz YMPJKZRQVANXOQ-UHFFFAOYSA-N 0 0 442.947 4.591 50 5 IJBARN O=[N+]([O-])c1cc(CN2CCN(c3ncccn3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000013395977 132346884 /nfs/dbraw/zinc/34/68/84/132346884.db2.gz PYDZMESAHTXVHJ-UHFFFAOYSA-N 0 0 441.944 4.512 50 5 IJBARN CC(C)(C)C(=O)Nc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000012523146 518590639 /nfs/dbraw/zinc/59/06/39/518590639.db2.gz USGHCPYBRVJAEO-UHFFFAOYSA-N 0 0 427.504 4.778 50 5 IJBARN COc1cc([C@@H]2OC(c3ccc(-c4ccccc4)cc3)=NN2C(C)=O)c([N+](=O)[O-])cc1OC ZINC000021090783 522931480 /nfs/dbraw/zinc/93/14/80/522931480.db2.gz XRYQJCJUQMNPPJ-DEOSSOPVSA-N 0 0 447.447 4.518 50 5 IJBARN CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000012413666 523218229 /nfs/dbraw/zinc/21/82/29/523218229.db2.gz BXGUFJHDCMDCPJ-UHFFFAOYSA-N 0 0 426.542 4.751 50 5 IJBARN CCn1c2ccccc2c2cc([C@@H]3OC(c4ccc([N+](=O)[O-])cc4)=NN3C(C)=O)ccc21 ZINC000021090735 523278288 /nfs/dbraw/zinc/27/82/88/523278288.db2.gz WBFKMORMYXKRLY-DEOSSOPVSA-N 0 0 428.448 4.962 50 5 IJBARN Cc1cccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1[N+](=O)[O-] ZINC000012890786 524216106 /nfs/dbraw/zinc/21/61/06/524216106.db2.gz NNVVQNSSNURDLE-UHFFFAOYSA-N 0 0 425.876 4.794 50 5 IJBARN Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000017161726 524524704 /nfs/dbraw/zinc/52/47/04/524524704.db2.gz SPTUFHKTUAUYDV-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o/c2=N\c2cccc(OC)c2)cc1 ZINC000009660187 524629074 /nfs/dbraw/zinc/62/90/74/524629074.db2.gz XLOKVNLMUBQSPW-LCUIJRPUSA-N 0 0 445.431 4.843 50 5 IJBARN COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)c1 ZINC000012442108 525717259 /nfs/dbraw/zinc/71/72/59/525717259.db2.gz NWFDWUIQOSDSEG-UHFFFAOYSA-N 0 0 449.492 4.782 50 5 IJBARN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000015822566 525827938 /nfs/dbraw/zinc/82/79/38/525827938.db2.gz OJVAAKINWQYCLJ-UHFFFAOYSA-N 0 0 447.476 4.542 50 5 IJBARN Cc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000035908750 526222995 /nfs/dbraw/zinc/22/29/95/526222995.db2.gz NPUFCGVPFQUJHA-QHCPKHFHSA-N 0 0 433.489 4.934 50 5 IJBARN Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C(=O)NC2CCCCC2)n1-c1ccccc1 ZINC000012427707 526390968 /nfs/dbraw/zinc/39/09/68/526390968.db2.gz VBJSHJIEWCCCLY-UHFFFAOYSA-N 0 0 437.525 4.698 50 5 IJBARN O=C(/C=C/c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12 ZINC000035375753 527617747 /nfs/dbraw/zinc/61/77/47/527617747.db2.gz PBIZUFPQMPQVSN-PKNBQFBNSA-N 0 0 444.516 4.994 50 5 IJBARN COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000001113088 555632965 /nfs/dbraw/zinc/63/29/65/555632965.db2.gz TZROTNYZOYWFOJ-VOTSOKGWSA-N 0 0 445.640 4.780 50 5 IJBARN COc1cc(C(=O)N2CC=C(c3c[nH]c4ccccc43)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000011075973 556520908 /nfs/dbraw/zinc/52/09/08/556520908.db2.gz OLNZOVYQBBFXTC-UHFFFAOYSA-N 0 0 443.406 4.616 50 5 IJBARN CCc1cc(N[C@H](C)c2nc(-c3ccccc3OC)no2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000072307644 556560777 /nfs/dbraw/zinc/56/07/77/556560777.db2.gz MAVQKIURHKKOAU-CQSZACIVSA-N 0 0 446.467 4.846 50 5 IJBARN Cc1ccc(C)c(-n2ccc3nc4ccn(-c5cccc(Cl)c5)c(=O)c4cc3c2=O)c1 ZINC000040398734 556640606 /nfs/dbraw/zinc/64/06/06/556640606.db2.gz AXXITENQQIOSQY-UHFFFAOYSA-N 0 0 427.891 4.960 50 5 IJBARN COc1ccc(NC2=C[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100705431 556650977 /nfs/dbraw/zinc/65/09/77/556650977.db2.gz HPPHFUFOTKNXSL-QHCPKHFHSA-N 0 0 431.448 4.696 50 5 IJBARN Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000013596664 556700434 /nfs/dbraw/zinc/70/04/34/556700434.db2.gz WKTNPCHCBFFSSZ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c([N+](=O)[O-])cc1OC ZINC000003370488 556812345 /nfs/dbraw/zinc/81/23/45/556812345.db2.gz QBXNKWZSSYKOFM-UHFFFAOYSA-N 0 0 444.484 4.654 50 5 IJBARN Cc1nn(Cc2c(C)onc2C(=O)N(Cc2ccccc2)c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000013961348 557007121 /nfs/dbraw/zinc/00/71/21/557007121.db2.gz HHABGWKEOPVFKH-UHFFFAOYSA-N 0 0 445.479 4.600 50 5 IJBARN COc1cc([C@@H](C[N+](=O)[O-])c2c3ccccc3n(O)c2-c2ccccc2)cc(OC)c1OC ZINC000000723808 557151209 /nfs/dbraw/zinc/15/12/09/557151209.db2.gz ZHMGZZYVGVWYCP-LJQANCHMSA-N 0 0 448.475 4.980 50 5 IJBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N[C@@H]1CCOc2ccccc21 ZINC000027326384 557259995 /nfs/dbraw/zinc/25/99/95/557259995.db2.gz IDNZSAYHUKCMIZ-LJQANCHMSA-N 0 0 440.528 4.768 50 5 IJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(c1ccccc1)c1ccccc1 ZINC000014018606 557282739 /nfs/dbraw/zinc/28/27/39/557282739.db2.gz GIQDERIAIRRTEN-UHFFFAOYSA-N 0 0 425.897 4.893 50 5 IJBARN COc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1[N+](=O)[O-] ZINC000014359963 557335598 /nfs/dbraw/zinc/33/55/98/557335598.db2.gz JALKGWMRSOBFMB-UHFFFAOYSA-N 0 0 442.537 4.872 50 5 IJBARN CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004840673 557345705 /nfs/dbraw/zinc/34/57/05/557345705.db2.gz TZOZMLHDKQFXAC-INIZCTEOSA-N 0 0 425.485 4.504 50 5 IJBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 ZINC000000841478 557384545 /nfs/dbraw/zinc/38/45/45/557384545.db2.gz OALAUPROTJBXPK-UHFFFAOYSA-N 0 0 437.843 4.633 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12 ZINC000002938138 562930767 /nfs/dbraw/zinc/93/07/67/562930767.db2.gz KDCSYUFHZYYJNH-UHFFFAOYSA-N 0 0 443.459 4.777 50 5 aggregator IJBARN COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000008836479 562965049 /nfs/dbraw/zinc/96/50/49/562965049.db2.gz NRBQCNGVGAHNNQ-UHFFFAOYSA-N 0 0 425.448 4.806 50 5 IJBARN CCOC(=O)c1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c3ccccc3ccn21 ZINC000013218767 562985651 /nfs/dbraw/zinc/98/56/51/562985651.db2.gz XNKCXUOOZIXYHB-UHFFFAOYSA-N 0 0 438.421 4.632 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000025329553 568652608 /nfs/dbraw/zinc/65/26/08/568652608.db2.gz YBMORTIKWUIRQK-RDPSFJRHSA-N 0 0 429.432 4.608 50 5 IJBARN COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000001023889 568652875 /nfs/dbraw/zinc/65/28/75/568652875.db2.gz PDSRMTONQZEQQL-UHFFFAOYSA-N 0 0 429.473 4.821 50 5 IJBARN O=C(OCc1ccccc1)N1CCc2cc3c(cc2[C@H]1Cc1ccccc1[N+](=O)[O-])OCO3 ZINC000001024126 568652891 /nfs/dbraw/zinc/65/28/91/568652891.db2.gz BFEGKVIBCBIALS-JOCHJYFZSA-N 0 0 446.459 4.802 50 5 IJBARN COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccccc1Cl ZINC000001108216 568657993 /nfs/dbraw/zinc/65/79/93/568657993.db2.gz CKJUNLMBEMEDKK-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(NCc1ccccc1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000001129693 568661333 /nfs/dbraw/zinc/66/13/33/568661333.db2.gz FRPBYEWVVSBIAG-UHFFFAOYSA-N 0 0 435.505 4.717 50 5 IJBARN Cc1csc(-c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)n1 ZINC000015140630 568691298 /nfs/dbraw/zinc/69/12/98/568691298.db2.gz KPHFOBXMJFJANB-UHFFFAOYSA-N 0 0 445.522 4.604 50 5 IJBARN O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2c(Br)cccc12 ZINC000001183458 568736008 /nfs/dbraw/zinc/73/60/08/568736008.db2.gz QEZDEUFJMYTXQY-UHFFFAOYSA-N 0 0 448.273 4.776 50 5 IJBARN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1C ZINC000084077101 568791778 /nfs/dbraw/zinc/79/17/78/568791778.db2.gz YNXRBBAGXJEGFP-IBGZPJMESA-N 0 0 434.564 4.671 50 5 IJBARN CC1CCN(c2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000015980104 568861897 /nfs/dbraw/zinc/86/18/97/568861897.db2.gz HRBXNRDQVALYOI-UHFFFAOYSA-N 0 0 440.540 4.773 50 5 IJBARN CCOc1ccccc1-n1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000016045572 568868293 /nfs/dbraw/zinc/86/82/93/568868293.db2.gz PRBPGPFJUYVSSO-UHFFFAOYSA-N 0 0 433.493 4.929 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)c3ccc(OCC)cc3)c2)cc1 ZINC000016246780 568874458 /nfs/dbraw/zinc/87/44/58/568874458.db2.gz WRUQDZFUTJXZPE-UHFFFAOYSA-N 0 0 449.463 4.897 50 5 IJBARN Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001586676 568876069 /nfs/dbraw/zinc/87/60/69/568876069.db2.gz JIBWSIMXXCBSBE-UHFFFAOYSA-N 0 0 436.342 4.813 50 5 IJBARN Cc1ccc(C(=O)N[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000016447604 568903013 /nfs/dbraw/zinc/90/30/13/568903013.db2.gz UBIXXSXJDJGSMJ-OAQYLSRUSA-N 0 0 438.867 4.771 50 5 IJBARN O=C1OC(c2ccc(F)cc2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054730 568940440 /nfs/dbraw/zinc/94/04/40/568940440.db2.gz PSKSOJVTOANCHS-WOJGMQOQSA-N 0 0 449.350 4.779 50 5 IJBARN COc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)ccc3o2)c1 ZINC000002055610 568940903 /nfs/dbraw/zinc/94/09/03/568940903.db2.gz SLMGLJZMGXSREZ-UHFFFAOYSA-N 0 0 448.391 4.881 50 5 IJBARN COc1cc(COc2cccc([N+](=O)[O-])c2)c(OC)c(COc2cccc([N+](=O)[O-])c2)c1 ZINC000002066610 568941204 /nfs/dbraw/zinc/94/12/04/568941204.db2.gz OQSASAAQPCTSNY-UHFFFAOYSA-N 0 0 440.408 4.678 50 5 IJBARN CC(=O)N1N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000064819818 568966798 /nfs/dbraw/zinc/96/67/98/568966798.db2.gz VKXOTWMLWOGJQJ-QFIPXVFZSA-N 0 0 448.391 4.534 50 5 IJBARN COc1cccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247907 568982412 /nfs/dbraw/zinc/98/24/12/568982412.db2.gz CNJUJILURHCTNN-UHFFFAOYSA-N 0 0 432.885 4.652 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036348429 569081738 /nfs/dbraw/zinc/08/17/38/569081738.db2.gz VDOFVRCAWMXIPF-NRFANRHFSA-N 0 0 426.860 4.953 50 5 IJBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059769 569152266 /nfs/dbraw/zinc/15/22/66/569152266.db2.gz HEEGZWWWJXZAJE-VXKWHMMOSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060317 569152474 /nfs/dbraw/zinc/15/24/74/569152474.db2.gz DWQYBGOYPLVMPB-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060319 569152489 /nfs/dbraw/zinc/15/24/89/569152489.db2.gz HMCNJUZWIOTTIO-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 ZINC000017101497 569173451 /nfs/dbraw/zinc/17/34/51/569173451.db2.gz NREGKOVGZOJEGN-OALUTQOASA-N 0 0 437.525 4.517 50 5 IJBARN Cc1csc2nc(CSc3nc4cc([N+](=O)[O-])ccc4o3)c(Br)n12 ZINC000017144058 569174601 /nfs/dbraw/zinc/17/46/01/569174601.db2.gz ZJAWLILWDINUKV-UHFFFAOYSA-N 0 0 425.289 4.808 50 5 IJBARN CCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037384815 569192216 /nfs/dbraw/zinc/19/22/16/569192216.db2.gz RQLLTWIMRCOXOR-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C2=O)cc1 ZINC000037543378 569199523 /nfs/dbraw/zinc/19/95/23/569199523.db2.gz SFIXNMRWCMWEON-UHFFFAOYSA-N 0 0 444.491 4.988 50 5 IJBARN O=C(Nc1ccc(F)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522263 569253831 /nfs/dbraw/zinc/25/38/31/569253831.db2.gz FRCCYVHNPJVYPC-NDENLUEZSA-N 0 0 439.830 4.797 50 5 IJBARN O=C(OC[C@@]12[C@H]3c4ccccc4[C@@H]1c1ccccc1[C@H]32)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000102187564 569258700 /nfs/dbraw/zinc/25/87/00/569258700.db2.gz SQEJORIVXQHUOG-MNJSYXLPSA-N 0 0 428.400 4.686 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1Cc1ccccc1 ZINC000002289578 569264436 /nfs/dbraw/zinc/26/44/36/569264436.db2.gz PZVWZPMABYDSBO-UHFFFAOYSA-N 0 0 437.890 4.985 50 5 IJBARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2cc([N+](=O)[O-])ccc2Cl)OC1=O ZINC000002353013 569284564 /nfs/dbraw/zinc/28/45/64/569284564.db2.gz YKAIGWIWQRRKJJ-YVLHZVERSA-N 0 0 443.246 4.740 50 5 IJBARN Cc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc42)CC3)cc1[N+](=O)[O-] ZINC000008834520 569291125 /nfs/dbraw/zinc/29/11/25/569291125.db2.gz FMNBDAHCILRHNB-JOCHJYFZSA-N 0 0 440.546 4.591 50 5 IJBARN O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc([N+](=O)[O-])c1 ZINC000009088507 569293673 /nfs/dbraw/zinc/29/36/73/569293673.db2.gz KNBMPGPDGPQLCF-UHFFFAOYSA-N 0 0 425.253 4.682 50 5 IJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009097037 569293874 /nfs/dbraw/zinc/29/38/74/569293874.db2.gz FYCRWTQRUOINOS-UHFFFAOYSA-N 0 0 444.447 4.717 50 5 IJBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1nc2ccccc2c2ccccc12 ZINC000009253971 569294824 /nfs/dbraw/zinc/29/48/24/569294824.db2.gz LUQSQKDMIFBHIZ-MDZDMXLPSA-N 0 0 428.400 4.782 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009425444 569296118 /nfs/dbraw/zinc/29/61/18/569296118.db2.gz QXIIYRSAALKDIP-HYBUGGRVSA-N 0 0 431.448 4.854 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c([N+](=O)[O-])c2)c1=O ZINC000002404426 569299993 /nfs/dbraw/zinc/29/99/93/569299993.db2.gz NTZGNENQBYWQER-GFCCVEGCSA-N 0 0 446.442 4.610 50 5 IJBARN O=C(Cc1c(Cl)cccc1Cl)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013148195 569311852 /nfs/dbraw/zinc/31/18/52/569311852.db2.gz FDULOCPIJNBBBY-UHFFFAOYSA-N 0 0 436.217 4.691 50 5 IJBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1OC ZINC000079191128 569328040 /nfs/dbraw/zinc/32/80/40/569328040.db2.gz LRDSWJYQYMXNFG-UHFFFAOYSA-N 0 0 449.463 4.603 50 5 biogenic IJBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019827998 569330151 /nfs/dbraw/zinc/33/01/51/569330151.db2.gz HTSHBXXDCFWAND-UHFFFAOYSA-N 0 0 435.911 4.796 50 5 IJBARN O=c1c2ccc3oc4ccccc4c4ccc(c(=O)n1-c1ccc(Br)cn1)c2c34 ZINC000095470751 569371720 /nfs/dbraw/zinc/37/17/20/569371720.db2.gz ICFGPYWNHVBXJV-UHFFFAOYSA-N 0 0 443.256 4.999 50 5 IJBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCc1ccncc1 ZINC000096278099 569388988 /nfs/dbraw/zinc/38/89/88/569388988.db2.gz RMJKONONPBAALF-LJQANCHMSA-N 0 0 434.883 4.963 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 ZINC000225782138 569408545 /nfs/dbraw/zinc/40/85/45/569408545.db2.gz IYMSDXRYFLUUEC-OAQYLSRUSA-N 0 0 441.896 4.788 50 5 IJBARN Cc1nc(C)c(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)s1 ZINC000215696391 569412424 /nfs/dbraw/zinc/41/24/24/569412424.db2.gz TWVCYXYEDNDLNC-UHFFFAOYSA-N 0 0 447.472 4.923 50 5 IJBARN CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C)C2 ZINC000002736993 569419284 /nfs/dbraw/zinc/41/92/84/569419284.db2.gz OVTBPFLVDWQIGE-OIOXUXFSSA-N 0 0 428.510 4.998 50 5 IJBARN O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1nccc2-c1cccc([N+](=O)[O-])c1 ZINC000002797717 569421640 /nfs/dbraw/zinc/42/16/40/569421640.db2.gz MUDFCMXTWVPDLV-UHFFFAOYSA-N 0 0 428.235 4.864 50 5 IJBARN COc1cc2c(cc1NC(=O)c1ccccc1Cn1cc([N+](=O)[O-])cn1)oc1ccccc12 ZINC000002794714 569422058 /nfs/dbraw/zinc/42/20/58/569422058.db2.gz DXNJJYBALVRSSU-UHFFFAOYSA-N 0 0 442.431 5.000 50 5 IJBARN COc1cc(OC)c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl ZINC000002862438 569423575 /nfs/dbraw/zinc/42/35/75/569423575.db2.gz YWLMJQYWQJBZEX-UHFFFAOYSA-N 0 0 439.902 4.606 50 5 IJBARN Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nn12 ZINC000002862140 569423669 /nfs/dbraw/zinc/42/36/69/569423669.db2.gz NIPZPPPOZMTILT-UHFFFAOYSA-N 0 0 446.448 4.582 50 5 IJBARN COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000002875901 569423852 /nfs/dbraw/zinc/42/38/52/569423852.db2.gz YIMASMMUKCORIN-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(Nc1cc(Cl)ccc1Cl)c1cc(I)cc([N+](=O)[O-])c1 ZINC000004015644 569458204 /nfs/dbraw/zinc/45/82/04/569458204.db2.gz CHPPQCJJPPPXEZ-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN Cc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-] ZINC000004149960 569460436 /nfs/dbraw/zinc/46/04/36/569460436.db2.gz LWNMRAKARAFWFQ-UHFFFAOYSA-N 0 0 428.466 4.605 50 5 IJBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000004156727 569460513 /nfs/dbraw/zinc/46/05/13/569460513.db2.gz LJMLCNSNGMXFGG-LIKPIUCQSA-N 0 0 430.847 4.645 50 5 IJBARN Cc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)NC(=O)CS3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000008779856 569475596 /nfs/dbraw/zinc/47/55/96/569475596.db2.gz JZBYQHMXFBOUJY-QFIPXVFZSA-N 0 0 448.504 4.739 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827405 569477657 /nfs/dbraw/zinc/47/76/57/569477657.db2.gz YCJSYXBBVIAZDS-LJQANCHMSA-N 0 0 447.472 4.833 50 5 IJBARN Cc1ccc(Cn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000008836463 569478065 /nfs/dbraw/zinc/47/80/65/569478065.db2.gz VRBCJPGPKZBSBB-UHFFFAOYSA-N 0 0 440.419 4.820 50 5 IJBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccc(F)cc1 ZINC000008868899 569480380 /nfs/dbraw/zinc/48/03/80/569480380.db2.gz KVTASHRTFBJAJB-UHFFFAOYSA-N 0 0 449.375 4.892 50 5 IJBARN COc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000008914025 569485414 /nfs/dbraw/zinc/48/54/14/569485414.db2.gz SKABISMZFDMLFR-UHFFFAOYSA-N 0 0 436.468 4.629 50 5 IJBARN C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008984395 569494770 /nfs/dbraw/zinc/49/47/70/569494770.db2.gz FQBDWCIHHANRIN-GFCCVEGCSA-N 0 0 443.916 4.826 50 5 IJBARN O=C(OCc1nc2ccccc2c2ccccc12)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000009127267 569505151 /nfs/dbraw/zinc/50/51/51/569505151.db2.gz NHQLARFUCYXLDP-UHFFFAOYSA-N 0 0 427.428 4.741 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009161397 569508747 /nfs/dbraw/zinc/50/87/47/569508747.db2.gz VMEZCIRVHZAMFN-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009190296 569510595 /nfs/dbraw/zinc/51/05/95/569510595.db2.gz WCDIDFSRUNWBFX-UHFFFAOYSA-N 0 0 429.436 4.651 50 5 IJBARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009283933 569518973 /nfs/dbraw/zinc/51/89/73/569518973.db2.gz XVFQGYKKLFPCNJ-VIFPVBQESA-N 0 0 447.658 4.504 50 5 IJBARN CCOC(=O)CSc1nnc2c3sc4nc(C(C)C)c5c(c4c3ncn12)CCCC5 ZINC000009462425 569537245 /nfs/dbraw/zinc/53/72/45/569537245.db2.gz CAEKXFAICIMSGP-UHFFFAOYSA-N 0 0 441.582 4.545 50 5 IJBARN O=[N+]([O-])c1ncccc1OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 ZINC000009633946 569554313 /nfs/dbraw/zinc/55/43/13/569554313.db2.gz JFKVPSYDILGSKI-HXUWFJFHSA-N 0 0 443.253 4.939 50 5 IJBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1[N+](=O)[O-] ZINC000009730795 569564505 /nfs/dbraw/zinc/56/45/05/569564505.db2.gz QUCKJUCARIWDQR-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000010187564 569578603 /nfs/dbraw/zinc/57/86/03/569578603.db2.gz NUORODJFPOZZTN-UHFFFAOYSA-N 0 0 434.477 4.845 50 5 IJBARN O=C(Nc1c2ccccc2oc1C(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000010233251 569579549 /nfs/dbraw/zinc/57/95/49/569579549.db2.gz CJCHVDJODKEDEP-UHFFFAOYSA-N 0 0 444.399 4.596 50 5 IJBARN CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000002984162 569583880 /nfs/dbraw/zinc/58/38/80/569583880.db2.gz YRGKJNIOEYZOKO-UHFFFAOYSA-N 0 0 442.522 4.634 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1N1CCN(c2ccccc2)CC1 ZINC000008587030 132282842 /nfs/dbraw/zinc/28/28/42/132282842.db2.gz YOGSANWAKFODAM-UHFFFAOYSA-N 0 0 427.464 4.638 50 5 IJBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc32)ccc1N1CCOCC1 ZINC000008691975 132290833 /nfs/dbraw/zinc/29/08/33/132290833.db2.gz ULQKTHFYHZWSBK-UHFFFAOYSA-N 0 0 427.464 4.785 50 5 IJBARN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000008902533 132297395 /nfs/dbraw/zinc/29/73/95/132297395.db2.gz CQFVARPZQVADKK-UHFFFAOYSA-N 0 0 445.834 4.736 50 5 IJBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(Nc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000009013309 132300829 /nfs/dbraw/zinc/30/08/29/132300829.db2.gz OZVCEUOPQMMZAV-UHFFFAOYSA-N 0 0 427.464 4.785 50 5 IJBARN Cc1cc(C)cc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1 ZINC000009969434 132333231 /nfs/dbraw/zinc/33/32/31/132333231.db2.gz UCFXTLJCXAOYDG-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN CCCCCN(Cc1cccn1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035729290 520173480 /nfs/dbraw/zinc/17/34/80/520173480.db2.gz YVIRWAVBLHOQSR-UHFFFAOYSA-N 0 0 441.553 4.826 50 5 IJBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 ZINC000012622248 520807886 /nfs/dbraw/zinc/80/78/86/520807886.db2.gz AHWKSZKLXGBSFY-QFIPXVFZSA-N 0 0 428.448 4.528 50 5 IJBARN CCc1ccccc1NC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020664654 521905539 /nfs/dbraw/zinc/90/55/39/521905539.db2.gz SEICAKONMIOYJF-UHFFFAOYSA-N 0 0 448.498 4.875 50 5 IJBARN CC[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Br)cc1 ZINC000012517146 522671589 /nfs/dbraw/zinc/67/15/89/522671589.db2.gz OKIXLAXGNBWILE-GOSISDBHSA-N 0 0 446.345 4.841 50 5 IJBARN COc1ccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000033050603 524508944 /nfs/dbraw/zinc/50/89/44/524508944.db2.gz HTBLLBSXSZLEBH-UHFFFAOYSA-N 0 0 448.504 4.732 50 5 IJBARN C[C@@H](NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000012602716 525039100 /nfs/dbraw/zinc/03/91/00/525039100.db2.gz OKKRGRDFWQTWHQ-KDURUIRLSA-N 0 0 443.503 4.733 50 5 IJBARN C[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(F)cc1Cl ZINC000016699433 525892676 /nfs/dbraw/zinc/89/26/76/525892676.db2.gz FTLBLQNXRRACFB-LLVKDONJSA-N 0 0 432.791 4.831 50 5 IJBARN C[C@@H](OC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000021628777 525893098 /nfs/dbraw/zinc/89/30/98/525893098.db2.gz YWKRDIDJDQMLMY-SNVBAGLBSA-N 0 0 440.283 4.778 50 5 IJBARN C[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000022239301 526180168 /nfs/dbraw/zinc/18/01/68/526180168.db2.gz SAFUDDPKDOOQRG-MRXNPFEDSA-N 0 0 427.529 4.984 50 5 IJBARN C[C@H](CC(=O)Nc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)s1)CC(C)(C)C ZINC000035913004 526250505 /nfs/dbraw/zinc/25/05/05/526250505.db2.gz LXKMRSGPLPLNQY-GFCCVEGCSA-N 0 0 436.559 4.822 50 5 IJBARN O=C(c1cc(C(=O)N2CCCc3ccccc32)cc([N+](=O)[O-])c1)N1CCCc2ccccc21 ZINC000009659388 526601133 /nfs/dbraw/zinc/60/11/33/526601133.db2.gz CCZIEVWWJKHTGI-UHFFFAOYSA-N 0 0 441.487 4.781 50 5 IJBARN O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012857525 526662005 /nfs/dbraw/zinc/66/20/05/526662005.db2.gz GFFBBPCUGDQUOT-CYBMUJFWSA-N 0 0 446.326 4.987 50 5 IJBARN O=C(CCn1cnc([N+](=O)[O-])c1)Nc1nc(-c2cccs2)c(-c2cccs2)s1 ZINC000012520735 526681728 /nfs/dbraw/zinc/68/17/28/526681728.db2.gz LPJSVVOJHVTNCX-UHFFFAOYSA-N 0 0 431.524 4.734 50 5 IJBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)Nc1cccc2ccccc21 ZINC000012689228 526914279 /nfs/dbraw/zinc/91/42/79/526914279.db2.gz VBPRTFJSPMYLNX-UHFFFAOYSA-N 0 0 433.464 4.534 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000015882473 527158553 /nfs/dbraw/zinc/15/85/53/527158553.db2.gz MTPVBCWBMHFKJV-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)NCc3csc4c3CCCC4)cc12 ZINC000012375240 527379647 /nfs/dbraw/zinc/37/96/47/527379647.db2.gz CGRUSOAPBZKVRT-UHFFFAOYSA-N 0 0 442.518 4.913 50 5 IJBARN O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000012758777 527499785 /nfs/dbraw/zinc/49/97/85/527499785.db2.gz WTPSLQXBKBMSBY-UHFFFAOYSA-N 0 0 446.282 4.668 50 5 IJBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000006154143 535672604 /nfs/dbraw/zinc/67/26/04/535672604.db2.gz BQFJYQVLVJAZCC-UHFFFAOYSA-N 0 0 431.514 4.692 50 5 IJBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(Cn3nc(C(F)F)cc3C3CC3)nc12 ZINC000013961136 556348703 /nfs/dbraw/zinc/34/87/03/556348703.db2.gz ZJHZUGDGVWGBOP-UHFFFAOYSA-N 0 0 425.468 4.564 50 5 IJBARN O=c1cc(CSc2nnc(NC[C@H]3CCCO3)s2)c2c(ccc3ccccc32)o1 ZINC000016330961 556600810 /nfs/dbraw/zinc/60/08/10/556600810.db2.gz BUJPLHXTTYLYFA-OAHLLOKOSA-N 0 0 425.535 4.681 50 5 IJBARN CCOC(=O)N1CC[C@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242307 556658925 /nfs/dbraw/zinc/65/89/25/556658925.db2.gz MMJJNHOIVCGAAP-MRXNPFEDSA-N 0 0 437.949 4.790 50 5 in-vivo IJBARN COc1cccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC(C)C ZINC000013546579 556695830 /nfs/dbraw/zinc/69/58/30/556695830.db2.gz AVABCTBLPQZSTA-WOJGMQOQSA-N 0 0 428.466 4.627 50 5 IJBARN Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000013582188 556699394 /nfs/dbraw/zinc/69/93/94/556699394.db2.gz PCNVCBCKZOKLNC-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013660015 556707819 /nfs/dbraw/zinc/70/78/19/556707819.db2.gz QENKDXBYAVGPCK-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008719424 556843225 /nfs/dbraw/zinc/84/32/25/556843225.db2.gz PNNYERZLZJQQCD-GFCCVEGCSA-N 0 0 443.916 4.826 50 5 IJBARN O=C(NC(=S)Nc1ccc2c3c(cccc31)CC2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013946287 556974507 /nfs/dbraw/zinc/97/45/07/556974507.db2.gz QQOCFHRNKVMCCE-UHFFFAOYSA-N 0 0 446.532 4.574 50 5 IJBARN Cc1ccc2oc(=O)c3c(C)[nH]c4nn(-c5cc(Cl)ccc5Cl)c(=O)c-4c3c2c1 ZINC000020102568 556980828 /nfs/dbraw/zinc/98/08/28/556980828.db2.gz MEQBWYCZBPPJMA-UHFFFAOYSA-N 0 0 426.259 4.897 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1 ZINC000000668727 557130653 /nfs/dbraw/zinc/13/06/53/557130653.db2.gz WSHOMCJJMRJFSS-SNVBAGLBSA-N 0 0 435.933 4.812 50 5 IJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000044087127 557209908 /nfs/dbraw/zinc/20/99/08/557209908.db2.gz HHKVDTYNYIKUOO-UHFFFAOYSA-N 0 0 440.500 4.691 50 5 IJBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccccc1 ZINC000101185222 557262783 /nfs/dbraw/zinc/26/27/83/557262783.db2.gz QZEOTAXTMIWQSQ-CHHVJCJISA-N 0 0 447.359 4.767 50 5 IJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCc4cccc(Cl)c4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798199 557461991 /nfs/dbraw/zinc/46/19/91/557461991.db2.gz LBMLBTHEZYCUIN-BVGQSLNGSA-N 0 0 427.888 4.786 50 5 IJBARN COc1ccc(CN2C(=O)C(=O)C(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000045928213 557550390 /nfs/dbraw/zinc/55/03/90/557550390.db2.gz DINCEVNMWXLRKO-QHCPKHFHSA-N 0 0 446.459 4.665 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1Br ZINC000000842511 557798530 /nfs/dbraw/zinc/79/85/30/557798530.db2.gz DEIWHIVRLNRKFA-QPJJXVBHSA-N 0 0 426.064 4.772 50 5 IJBARN O=C(Cn1nc(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000000869085 557831972 /nfs/dbraw/zinc/83/19/72/557831972.db2.gz QKXOFYMFAUTSGM-UHFFFAOYSA-N 0 0 433.855 4.812 50 5 IJBARN O=[N+]([O-])c1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCC3)o2)c1 ZINC000000865463 557839244 /nfs/dbraw/zinc/83/92/44/557839244.db2.gz LMGYWIZFQBHTKR-UHFFFAOYSA-N 0 0 447.900 4.726 50 5 IJBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000000866331 557839757 /nfs/dbraw/zinc/83/97/57/557839757.db2.gz DSJDMXWIGQCMNC-UHFFFAOYSA-N 0 0 449.326 4.738 50 5 IJBARN O=C(Nc1ccccc1)c1ccccc1OC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000001164742 562920729 /nfs/dbraw/zinc/92/07/29/562920729.db2.gz ONLMRIYNWGCRLQ-UHFFFAOYSA-N 0 0 441.237 4.829 50 5 aggregator IJBARN COc1ccc([C@H](NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000002862026 562930248 /nfs/dbraw/zinc/93/02/48/562930248.db2.gz SSKPVHDAFRKUQR-JOCHJYFZSA-N 0 0 426.856 4.541 50 5 IJBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 ZINC000004016005 562940822 /nfs/dbraw/zinc/94/08/22/562940822.db2.gz LWDDOUINTHHAAH-LJQANCHMSA-N 0 0 446.257 4.795 50 5 IJBARN O=[N+]([O-])c1ccc(/C=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100045986 568617775 /nfs/dbraw/zinc/61/77/75/568617775.db2.gz BALQLWQVHHNXPW-FRKPEAEDSA-N 0 0 434.320 4.889 50 5 IJBARN O=c1c2c(-c3cccc([N+](=O)[O-])c3)csc2ncn1Cc1ccc(Br)cc1 ZINC000000951904 568645158 /nfs/dbraw/zinc/64/51/58/568645158.db2.gz VDUMNEALTALUNP-UHFFFAOYSA-N 0 0 442.294 4.844 50 5 IJBARN CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1ccc(OC)cc1 ZINC000000959487 568645159 /nfs/dbraw/zinc/64/51/59/568645159.db2.gz MIAGISGDZWMCOP-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(Cn3ccnc3)c2)cc1 ZINC000025180756 568646782 /nfs/dbraw/zinc/64/67/82/568646782.db2.gz DPLRILMNRYJYGJ-UHFFFAOYSA-N 0 0 444.447 4.893 50 5 IJBARN O=C(Nc1ccc2ccccc2c1)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000001028198 568652906 /nfs/dbraw/zinc/65/29/06/568652906.db2.gz MQURNXSKGCNHBA-UHFFFAOYSA-N 0 0 437.411 4.801 50 5 IJBARN COc1cc(CN(C(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc(OC)c1OC ZINC000001033157 568653628 /nfs/dbraw/zinc/65/36/28/568653628.db2.gz SWSIOIYDCCJKCN-UHFFFAOYSA-N 0 0 440.427 4.607 50 5 IJBARN O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001065253 568655621 /nfs/dbraw/zinc/65/56/21/568655621.db2.gz PVLAOMQZPOXEFH-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000001065476 568656011 /nfs/dbraw/zinc/65/60/11/568656011.db2.gz AKDGWVYVFVDTKX-JOCHJYFZSA-N 0 0 432.476 4.865 50 5 IJBARN Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1 ZINC000001174028 568732547 /nfs/dbraw/zinc/73/25/47/568732547.db2.gz DEJMJWGOGZPSKL-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000025581564 568736401 /nfs/dbraw/zinc/73/64/01/568736401.db2.gz MAMKIQCRECKRFS-XUZZJYLKSA-N 0 0 431.448 4.854 50 5 IJBARN N=C1S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000001203786 568736992 /nfs/dbraw/zinc/73/69/92/568736992.db2.gz VNLGEVOHCBHZHU-OOGFWKSISA-N 0 0 435.417 4.639 50 5 IJBARN Cc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCCCC2)n1 ZINC000015838360 568844169 /nfs/dbraw/zinc/84/41/69/568844169.db2.gz SBQAAWYSGYAUAD-UHFFFAOYSA-N 0 0 432.484 4.679 50 5 IJBARN COc1ccc(N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000006136542 568845030 /nfs/dbraw/zinc/84/50/30/568845030.db2.gz DPLOPMLYOFNCMQ-HNNXBMFYSA-N 0 0 448.690 4.638 50 5 IJBARN COc1ccc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)c([N+](=O)[O-])c1 ZINC000015912514 568858683 /nfs/dbraw/zinc/85/86/83/568858683.db2.gz HBIGGYKGDLLRCP-UHFFFAOYSA-N 0 0 449.463 4.759 50 5 IJBARN COc1ccc(C(=O)Nc2cccc(C(=O)OCc3ccc([N+](=O)[O-])cc3Cl)c2)cc1 ZINC000016426647 568896846 /nfs/dbraw/zinc/89/68/46/568896846.db2.gz QRFSADWHCSLUJR-UHFFFAOYSA-N 0 0 440.839 4.866 50 5 IJBARN O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016448457 568903349 /nfs/dbraw/zinc/90/33/49/568903349.db2.gz AMAIHKSWVQGANL-UHFFFAOYSA-N 0 0 430.675 4.644 50 5 IJBARN CC(C)CCNC(=O)[C@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792386 568927348 /nfs/dbraw/zinc/92/73/48/568927348.db2.gz QIOBJSUZTMFSJC-INIZCTEOSA-N 0 0 427.504 4.522 50 5 biogenic IJBARN O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1 ZINC000002067949 568941166 /nfs/dbraw/zinc/94/11/66/568941166.db2.gz RTXBYNNKOFMENL-UHFFFAOYSA-N 0 0 448.431 4.532 50 5 IJBARN CCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000169551292 568954346 /nfs/dbraw/zinc/95/43/46/568954346.db2.gz METDGCANNTXNKA-UHFFFAOYSA-N 0 0 436.493 4.741 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 ZINC000017101507 569173638 /nfs/dbraw/zinc/17/36/38/569173638.db2.gz CXFVNHBYFKCZGL-OALUTQOASA-N 0 0 437.525 4.517 50 5 IJBARN COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017124619 569174163 /nfs/dbraw/zinc/17/41/63/569174163.db2.gz XRZAXSKNFQMUNJ-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN Cc1cc(C)cc(-n2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(F)cc2)c1 ZINC000002212416 569201738 /nfs/dbraw/zinc/20/17/38/569201738.db2.gz KPSSWWSLWLDGJT-UHFFFAOYSA-N 0 0 425.463 4.661 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(F)c3)c2ncn1CCc1ccccc1 ZINC000002228512 569208225 /nfs/dbraw/zinc/20/82/25/569208225.db2.gz JHMVZAISHBLSDW-UHFFFAOYSA-N 0 0 435.462 4.665 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)cc1 ZINC000002246347 569214435 /nfs/dbraw/zinc/21/44/35/569214435.db2.gz DVZDJPPNFZOHCN-UHFFFAOYSA-N 0 0 427.508 4.647 50 5 IJBARN COc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)c1 ZINC000002301528 569271378 /nfs/dbraw/zinc/27/13/78/569271378.db2.gz JUDCTLRZNRUXSE-UHFFFAOYSA-N 0 0 447.498 4.649 50 5 IJBARN Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000002324746 569274023 /nfs/dbraw/zinc/27/40/23/569274023.db2.gz OTMVRKNARJPIBZ-UHFFFAOYSA-N 0 0 434.448 4.591 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)cc1 ZINC000002328146 569274428 /nfs/dbraw/zinc/27/44/28/569274428.db2.gz JCJKABJTUFGGOE-UHFFFAOYSA-N 0 0 433.471 4.672 50 5 IJBARN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008809389 569290808 /nfs/dbraw/zinc/29/08/08/569290808.db2.gz YIDYLYJMXJEYCB-STZFKDTASA-N 0 0 435.867 4.966 50 5 IJBARN O=C(Nc1ccc(O)c(-c2nc3ncccc3o2)c1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000008990526 569292707 /nfs/dbraw/zinc/29/27/07/569292707.db2.gz CFXZSITXOWMZEB-UHFFFAOYSA-N 0 0 444.447 4.954 50 5 IJBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1C ZINC000009226694 569294539 /nfs/dbraw/zinc/29/45/39/569294539.db2.gz AFPMWZLHONEXAP-KRWDZBQOSA-N 0 0 433.464 4.870 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000009262333 569294980 /nfs/dbraw/zinc/29/49/80/569294980.db2.gz VKYGGEAXRFXTIL-GZTJUZNOSA-N 0 0 439.811 4.614 50 5 IJBARN COc1ccccc1-c1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000009614795 569297441 /nfs/dbraw/zinc/29/74/41/569297441.db2.gz JGLBAYTZBMNIOV-UHFFFAOYSA-N 0 0 446.488 4.826 50 5 IJBARN O=C(Nc1ccc(Cl)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000009762120 569297984 /nfs/dbraw/zinc/29/79/84/569297984.db2.gz ZZMMUEKRWNAMPZ-SFQUDFHCSA-N 0 0 427.869 4.719 50 5 IJBARN O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009906300 569298405 /nfs/dbraw/zinc/29/84/05/569298405.db2.gz HOQDDTQBKCUFQC-UHFFFAOYSA-N 0 0 429.436 4.651 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(Cl)cc2)cc1 ZINC000002432776 569303545 /nfs/dbraw/zinc/30/35/45/569303545.db2.gz UEAGAYWEAGFGHK-UHFFFAOYSA-N 0 0 444.874 4.880 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 ZINC000013135083 569311346 /nfs/dbraw/zinc/31/13/46/569311346.db2.gz HKWOTQACOAYKJE-UHFFFAOYSA-N 0 0 445.522 4.567 50 5 IJBARN Cc1c(Cl)cc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000019684370 569326266 /nfs/dbraw/zinc/32/62/66/569326266.db2.gz MZPZOITYKWMECB-OAHLLOKOSA-N 0 0 437.930 4.692 50 5 IJBARN Cc1nn(Cc2ccc(C(=O)Nc3ccccc3N3CCCCC3)cc2)c(C)c1[N+](=O)[O-] ZINC000020011697 569332339 /nfs/dbraw/zinc/33/23/39/569332339.db2.gz DOUXPPULMQZAJL-UHFFFAOYSA-N 0 0 433.512 4.699 50 5 IJBARN Cc1ccc2cc3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3nc2c1 ZINC000020178718 569354712 /nfs/dbraw/zinc/35/47/12/569354712.db2.gz JBTIMMPDKSGXCL-UHFFFAOYSA-N 0 0 432.505 4.629 50 5 IJBARN CC(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096277778 569388872 /nfs/dbraw/zinc/38/88/72/569388872.db2.gz HSTWGRJYUBJVCJ-MRXNPFEDSA-N 0 0 434.374 4.791 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000002462578 569403772 /nfs/dbraw/zinc/40/37/72/569403772.db2.gz PCAIBVHXWRZHFH-MLCYQJTMSA-N 0 0 429.498 4.965 50 5 IJBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(Br)cc1 ZINC000002483539 569404975 /nfs/dbraw/zinc/40/49/75/569404975.db2.gz OLZNSEMDKMBWRG-UHFFFAOYSA-N 0 0 445.298 4.542 50 5 IJBARN C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc32)C1 ZINC000055551760 569407367 /nfs/dbraw/zinc/40/73/67/569407367.db2.gz RATKLJABTDIZDC-QGZVFWFLSA-N 0 0 441.491 4.774 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 ZINC000225782117 569408604 /nfs/dbraw/zinc/40/86/04/569408604.db2.gz IYMSDXRYFLUUEC-NRFANRHFSA-N 0 0 441.896 4.788 50 5 IJBARN COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000002658788 569415746 /nfs/dbraw/zinc/41/57/46/569415746.db2.gz UNDMYVUPMLLHIJ-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccccc1 ZINC000002685938 569416743 /nfs/dbraw/zinc/41/67/43/569416743.db2.gz GYHKDWNGJPPWID-OAQYLSRUSA-N 0 0 439.830 4.571 50 5 IJBARN COc1cc2c(cc1NC(=O)c1cccc(Cn3cc([N+](=O)[O-])cn3)c1)oc1ccccc12 ZINC000002729410 569418084 /nfs/dbraw/zinc/41/80/84/569418084.db2.gz JAFIUKYCCGPIAT-UHFFFAOYSA-N 0 0 442.431 5.000 50 5 IJBARN O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000002942807 569426823 /nfs/dbraw/zinc/42/68/23/569426823.db2.gz ZZMMUEKRWNAMPZ-ATVHPVEESA-N 0 0 427.869 4.719 50 5 IJBARN COc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2cccc([N+](=O)[O-])c2)CCCC4)c1 ZINC000003018231 569435533 /nfs/dbraw/zinc/43/55/33/569435533.db2.gz JSLCHTHPMQHEAE-UHFFFAOYSA-N 0 0 447.516 4.969 50 5 IJBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000003125875 569440503 /nfs/dbraw/zinc/44/05/03/569440503.db2.gz XIGIVCGPEVONDW-UHFFFAOYSA-N 0 0 448.460 4.554 50 5 IJBARN CCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000030822781 569448922 /nfs/dbraw/zinc/44/89/22/569448922.db2.gz VKTIVMMMIVFXHI-UHFFFAOYSA-N 0 0 426.494 4.697 50 5 IJBARN O=C(COc1ncnc2cc([N+](=O)[O-])ccc21)Nc1ccccc1Sc1ccccc1 ZINC000003445214 569451339 /nfs/dbraw/zinc/45/13/39/569451339.db2.gz UDHJKOPNSXOMMV-UHFFFAOYSA-N 0 0 432.461 4.707 50 5 IJBARN COC(=O)c1cc(-c2nnc(-c3ccc(COc4ccccc4)cc3)o2)cc([N+](=O)[O-])c1 ZINC000003534497 569453490 /nfs/dbraw/zinc/45/34/90/569453490.db2.gz PZORMDSMNJCQTG-UHFFFAOYSA-N 0 0 431.404 4.677 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CC(C)(C)C3 ZINC000004149962 569460410 /nfs/dbraw/zinc/46/04/10/569460410.db2.gz QTNPWKGJUWKPBA-UHFFFAOYSA-N 0 0 428.466 4.605 50 5 IJBARN Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000008398345 569463189 /nfs/dbraw/zinc/46/31/89/569463189.db2.gz DAPXRSPZNDBOGK-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN Cc1csc2nc(CSc3nc4ccccc4c4nc5ccccc5n43)cc(=O)n12 ZINC000008760752 569474264 /nfs/dbraw/zinc/47/42/64/569474264.db2.gz IYTCRRORQDAQSC-UHFFFAOYSA-N 0 0 429.530 4.706 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nccs1 ZINC000008827454 569477651 /nfs/dbraw/zinc/47/76/51/569477651.db2.gz WUTIHULTWBMPGK-MRXNPFEDSA-N 0 0 439.836 4.561 50 5 IJBARN Cc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000008837487 569478237 /nfs/dbraw/zinc/47/82/37/569478237.db2.gz OARJVRPMJLHWKN-QFIPXVFZSA-N 0 0 430.420 4.803 50 5 IJBARN O=c1/c(=C\C=C\c2ccc([N+](=O)[O-])o2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 ZINC000008934543 569487939 /nfs/dbraw/zinc/48/79/39/569487939.db2.gz IYEYAAGTWAFIPX-CLHQEALVSA-N 0 0 441.468 4.804 50 5 IJBARN CCCN1c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2OCC(C)(C)C1=O ZINC000008958968 569490297 /nfs/dbraw/zinc/49/02/97/569490297.db2.gz OFVCWGIAWHNNIM-UHFFFAOYSA-N 0 0 431.876 4.662 50 5 IJBARN C[C@@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284604 569519068 /nfs/dbraw/zinc/51/90/68/569519068.db2.gz JGYBKOUMTVCXMZ-GFCCVEGCSA-N 0 0 449.385 4.598 50 5 IJBARN COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009413654 569531841 /nfs/dbraw/zinc/53/18/41/569531841.db2.gz KHXGQRQYWHPAGD-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009466948 569538319 /nfs/dbraw/zinc/53/83/19/569538319.db2.gz JDMPXJBABPCRQK-UHFFFAOYSA-N 0 0 449.385 4.600 50 5 IJBARN O=C1c2ccccc2N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2 ZINC000009469914 569538825 /nfs/dbraw/zinc/53/88/25/569538825.db2.gz GKPGDAAWCHRZEX-NRFANRHFSA-N 0 0 437.839 4.744 50 5 IJBARN COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009666624 569557741 /nfs/dbraw/zinc/55/77/41/569557741.db2.gz ORETWAIOBNFFQY-UHFFFAOYSA-N 0 0 448.353 4.571 50 5 IJBARN O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000009892024 569572978 /nfs/dbraw/zinc/57/29/78/569572978.db2.gz BNADFMGMVWNDDD-UHFFFAOYSA-N 0 0 438.823 4.503 50 5 IJBARN Cc1ccc2nc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)sc2c1 ZINC000010166291 569578234 /nfs/dbraw/zinc/57/82/34/569578234.db2.gz LSBPIXAYBVFIAG-UHFFFAOYSA-N 0 0 438.534 4.690 50 5 IJBARN CCc1cccc2c([C@H](CC(=O)NCCc3ccccn3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276488 193952625 /nfs/dbraw/zinc/95/26/25/193952625.db2.gz OSMSAFSPWRGFOS-JOCHJYFZSA-N 0 0 442.519 4.914 50 5 IJBARN O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008626522 132288855 /nfs/dbraw/zinc/28/88/55/132288855.db2.gz UMPRSEUFDVBLDI-UHFFFAOYSA-N 0 0 448.228 4.883 50 5 IJBARN CCOc1cc2c(cc1NC(=O)Cn1c3ccccc3c(=O)c3ccccc31)O[C@H](C)C2 ZINC000012609087 520793572 /nfs/dbraw/zinc/79/35/72/520793572.db2.gz KIIMVUNZVXVINK-MRXNPFEDSA-N 0 0 428.488 4.516 50 5 IJBARN CCc1sc(-c2nnc(CN3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)o2)cc1C ZINC000012783558 523063961 /nfs/dbraw/zinc/06/39/61/523063961.db2.gz ATNIEZAAIDQKLY-UHFFFAOYSA-N 0 0 447.948 4.553 50 5 IJBARN COc1ccc(-c2csc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000016447795 523170033 /nfs/dbraw/zinc/17/00/33/523170033.db2.gz ZLDMHOLZGPXDEL-UHFFFAOYSA-N 0 0 438.509 4.970 50 5 IJBARN CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-] ZINC000012855360 523444910 /nfs/dbraw/zinc/44/49/10/523444910.db2.gz SEBPYCGYVJWGDO-NNTXTVRGSA-N 0 0 438.452 4.816 50 5 IJBARN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc1Cl ZINC000021112485 524688425 /nfs/dbraw/zinc/68/84/25/524688425.db2.gz YWJQGZFEUJCDKQ-WEVVVXLNSA-N 0 0 449.872 4.524 50 5 IJBARN Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000014903950 525048567 /nfs/dbraw/zinc/04/85/67/525048567.db2.gz IYRPCQSGTJAFMV-IWIPYMOSSA-N 0 0 435.483 4.833 50 5 IJBARN C[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012517160 525071334 /nfs/dbraw/zinc/07/13/34/525071334.db2.gz WFPXLOAGJBHUHZ-CYBMUJFWSA-N 0 0 439.409 4.847 50 5 IJBARN C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCCc1c[nH]c2ccccc12 ZINC000012884674 525940989 /nfs/dbraw/zinc/94/09/89/525940989.db2.gz GIOYKNPTIPKEMU-INIZCTEOSA-N 0 0 426.472 4.554 50 5 biogenic IJBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000032931849 525989830 /nfs/dbraw/zinc/98/98/30/525989830.db2.gz MQZXHNQXMPOVTP-KKSFZXQISA-N 0 0 435.505 4.572 50 5 IJBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 ZINC000012578454 526077285 /nfs/dbraw/zinc/07/72/85/526077285.db2.gz WCCPKPIISTYWBX-AWEZNQCLSA-N 0 0 438.484 4.872 50 5 IJBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015821219 526671250 /nfs/dbraw/zinc/67/12/50/526671250.db2.gz IUYCPCAPQFXNFO-UHFFFAOYSA-N 0 0 448.228 4.883 50 5 IJBARN O=c1oc(-c2cccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)c2)nc2ccccc21 ZINC000002154274 555750182 /nfs/dbraw/zinc/75/01/82/555750182.db2.gz OVVXBTVZDTYCKV-UHFFFAOYSA-N 0 0 444.446 4.673 50 5 IJBARN CCCCn1c(=O)c2c(=O)c3cc(Cl)ccc3oc2nc1-c1cccc([N+](=O)[O-])c1 ZINC000002235561 555760813 /nfs/dbraw/zinc/76/08/13/555760813.db2.gz CUCHVGMPNBDIRV-UHFFFAOYSA-N 0 0 425.828 4.532 50 5 IJBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000032907817 556563625 /nfs/dbraw/zinc/56/36/25/556563625.db2.gz VQHYQDHGZHUFIF-UHFFFAOYSA-N 0 0 440.355 4.569 50 5 IJBARN Cc1nn(CC(=O)Nc2ccccc2Oc2ncc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC000032931664 556674509 /nfs/dbraw/zinc/67/45/09/556674509.db2.gz SUUOWIOVUMMHBZ-UHFFFAOYSA-N 0 0 436.255 4.541 50 5 IJBARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000024190379 556689446 /nfs/dbraw/zinc/68/94/46/556689446.db2.gz NLTHMKMKWWCSRB-UHFFFAOYSA-N 0 0 441.491 4.665 50 5 IJBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)C1c3ccccc3C2c2ccccc21 ZINC000013552442 556696752 /nfs/dbraw/zinc/69/67/52/556696752.db2.gz INGNBOWBXDLSJJ-LIKPIUCQSA-N 0 0 430.847 4.645 50 5 IJBARN COc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccccc2OC)cc1 ZINC000013896340 556749345 /nfs/dbraw/zinc/74/93/45/556749345.db2.gz RWMPMAAFVDZADD-IZHYLOQSSA-N 0 0 445.431 4.843 50 5 IJBARN O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001518711 556797500 /nfs/dbraw/zinc/79/75/00/556797500.db2.gz INLWCEWJDJBODS-UHFFFAOYSA-N 0 0 427.825 4.730 50 5 IJBARN CN(C)C(=O)c1ccnc(NCc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)c1 ZINC000097162789 556994040 /nfs/dbraw/zinc/99/40/40/556994040.db2.gz RYWVTMJREGYTHP-UHFFFAOYSA-N 0 0 426.860 4.749 50 5 IJBARN Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000046012055 557018428 /nfs/dbraw/zinc/01/84/28/557018428.db2.gz YVNNHKCAKNCHAB-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c(C)c1 ZINC000000673759 557132153 /nfs/dbraw/zinc/13/21/53/557132153.db2.gz WRLYCIQSPKZEMS-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000024883463 557176775 /nfs/dbraw/zinc/17/67/75/557176775.db2.gz SZIBHRFGJFTFBZ-UHFFFAOYSA-N 0 0 434.477 4.969 50 5 IJBARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C[C@@H]21 ZINC000000826886 557266340 /nfs/dbraw/zinc/26/63/40/557266340.db2.gz XBWHNBXUPIHMRH-FQEVSTJZSA-N 0 0 429.432 4.838 50 5 IJBARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C[C@H]21 ZINC000000826885 557266368 /nfs/dbraw/zinc/26/63/68/557266368.db2.gz XBWHNBXUPIHMRH-HXUWFJFHSA-N 0 0 429.432 4.838 50 5 IJBARN CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000004846193 557342401 /nfs/dbraw/zinc/34/24/01/557342401.db2.gz ZIUABTINNXEGSW-GOSISDBHSA-N 0 0 425.529 4.906 50 5 IJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000002697167 562929840 /nfs/dbraw/zinc/92/98/40/562929840.db2.gz PGMOKPXIUVCHPT-CXSMSNRLSA-N 0 0 426.472 4.591 50 5 IJBARN O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Br)cc1 ZINC000004142496 562942248 /nfs/dbraw/zinc/94/22/48/562942248.db2.gz HWEPYOVJPOTCIB-PKNBQFBNSA-N 0 0 438.237 4.820 50 5 IJBARN COc1cc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000008685985 562962621 /nfs/dbraw/zinc/96/26/21/562962621.db2.gz BASPHMFTIXKEJO-UHFFFAOYSA-N 0 0 448.504 4.982 50 5 IJBARN O=[N+]([O-])c1ccc2c(c1)[C@H](N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2 ZINC000019770579 563022942 /nfs/dbraw/zinc/02/29/42/563022942.db2.gz WFVWTRNJTXQDJW-YMCXVSFCSA-N 0 0 437.279 4.630 50 5 IJBARN CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cccc(OC)c1 ZINC000000938651 568637887 /nfs/dbraw/zinc/63/78/87/568637887.db2.gz XCZAIFPCCAQYJY-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN COc1cc2c(=O)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2c(OC)c1OC ZINC000000941903 568641757 /nfs/dbraw/zinc/64/17/57/568641757.db2.gz CHDPVPKGDSOSIQ-UHFFFAOYSA-N 0 0 440.835 4.845 50 5 IJBARN COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-] ZINC000000989549 568648990 /nfs/dbraw/zinc/64/89/90/568648990.db2.gz KABOMIASWMDEKA-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN COc1cc(NC(=O)c2cnn3c2nc(-c2ccccc2)cc3C(F)F)cc([N+](=O)[O-])c1 ZINC000001005620 568649852 /nfs/dbraw/zinc/64/98/52/568649852.db2.gz WSXWWSHIWBCPGX-UHFFFAOYSA-N 0 0 439.378 4.503 50 5 IJBARN COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001031361 568653634 /nfs/dbraw/zinc/65/36/34/568653634.db2.gz KLQCQWTUJVWZGA-UHFFFAOYSA-N 0 0 448.646 4.534 50 5 IJBARN CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000001068735 568655597 /nfs/dbraw/zinc/65/55/97/568655597.db2.gz WFJMEDXVGOSYJL-QFIPXVFZSA-N 0 0 443.463 4.548 50 5 IJBARN COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001148250 568661060 /nfs/dbraw/zinc/66/10/60/568661060.db2.gz NSQDKAXWOXNJBI-VAWYXSNFSA-N 0 0 447.447 4.516 50 5 IJBARN O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000001173394 568735723 /nfs/dbraw/zinc/73/57/23/568735723.db2.gz GFUNLAPXLRUASA-UHFFFAOYSA-N 0 0 433.041 4.704 50 5 IJBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001193214 568736500 /nfs/dbraw/zinc/73/65/00/568736500.db2.gz IENLOXHEFNRJBK-WJDWOHSUSA-N 0 0 439.221 4.962 50 5 IJBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 ZINC000001215965 568737757 /nfs/dbraw/zinc/73/77/57/568737757.db2.gz HNJGVOPOZBTKMM-UHFFFAOYSA-N 0 0 437.843 4.633 50 5 IJBARN O=C(CCCCCN1C(=O)c2cccc3cccc(c32)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006148200 568845181 /nfs/dbraw/zinc/84/51/81/568845181.db2.gz FUJSDBRNMDHJRS-UHFFFAOYSA-N 0 0 431.448 4.543 50 5 IJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2cc1C ZINC000006459147 568908168 /nfs/dbraw/zinc/90/81/68/568908168.db2.gz XTVMHVRNPPOEPA-JJFYIABZSA-N 0 0 445.500 4.859 50 5 IJBARN COc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247654 568982395 /nfs/dbraw/zinc/98/23/95/568982395.db2.gz PGRMMJYHAQCQFQ-INIZCTEOSA-N 0 0 442.493 4.569 50 5 IJBARN COc1ccc([C@H](C)N(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247790 568982451 /nfs/dbraw/zinc/98/24/51/568982451.db2.gz KWFSEJIKJSSVPA-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(N([C@@H](C)c2cccc(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247800 568982475 /nfs/dbraw/zinc/98/24/75/568982475.db2.gz XCALRHIYRDWWGD-INIZCTEOSA-N 0 0 442.493 4.569 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036348430 569081644 /nfs/dbraw/zinc/08/16/44/569081644.db2.gz VDOFVRCAWMXIPF-OAQYLSRUSA-N 0 0 426.860 4.953 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccccc2)cc1OC ZINC000036352147 569083659 /nfs/dbraw/zinc/08/36/59/569083659.db2.gz YEGNFTUGWCJALS-YKSBVNFPSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1C ZINC000006858791 569088934 /nfs/dbraw/zinc/08/89/34/569088934.db2.gz SRFLLEKEDDSMOS-RQZCQDPDSA-N 0 0 445.884 4.540 50 5 IJBARN O=C1OC(c2ccccc2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000007017960 569118723 /nfs/dbraw/zinc/11/87/23/569118723.db2.gz VDMYBDYIJYJULQ-BOPFTXTBSA-N 0 0 439.221 4.962 50 5 IJBARN CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619119 569124725 /nfs/dbraw/zinc/12/47/25/569124725.db2.gz FUFNLYARMARKCG-CVEARBPZSA-N 0 0 444.495 4.704 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059777 569152347 /nfs/dbraw/zinc/15/23/47/569152347.db2.gz KWYNUJKVCACJPF-VXKWHMMOSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010059806 569152376 /nfs/dbraw/zinc/15/23/76/569152376.db2.gz SGZLPCHOFAAKHP-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN CCOP(=O)(OCC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(F)cc1 ZINC000016753252 569161067 /nfs/dbraw/zinc/16/10/67/569161067.db2.gz NJCIXWYYNOPSTI-UHFFFAOYSA-N 0 0 449.375 4.892 50 5 IJBARN CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017160360 569175118 /nfs/dbraw/zinc/17/51/18/569175118.db2.gz FVXCHGHQSPJAOP-UHFFFAOYSA-N 0 0 443.459 4.682 50 5 IJBARN CCOc1nc(-c2cccs2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384921 569192248 /nfs/dbraw/zinc/19/22/48/569192248.db2.gz FKBKKTRBSCYTAJ-UHFFFAOYSA-N 0 0 435.465 4.555 50 5 IJBARN CC(C)Oc1nc(-c2cccs2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385158 569192398 /nfs/dbraw/zinc/19/23/98/569192398.db2.gz AVVTYTWUVBGDCD-UHFFFAOYSA-N 0 0 449.492 4.944 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002333379 569274676 /nfs/dbraw/zinc/27/46/76/569274676.db2.gz KOLSFZHXAOUGKU-UHFFFAOYSA-N 0 0 441.491 4.593 50 5 IJBARN Cc1ccc(-c2nn(-c3cc(N4CCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000009068577 569293406 /nfs/dbraw/zinc/29/34/06/569293406.db2.gz UIEWXQNCAGSOEF-UHFFFAOYSA-N 0 0 426.476 4.870 50 5 IJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc2c(Br)cccc12 ZINC000009113805 569293846 /nfs/dbraw/zinc/29/38/46/569293846.db2.gz OEZXYZRUWMXZSS-UHFFFAOYSA-N 0 0 430.283 4.637 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)CC)c3=O)cc1 ZINC000002425641 569302505 /nfs/dbraw/zinc/30/25/05/569302505.db2.gz YYGSYJHNSBXEPB-OAHLLOKOSA-N 0 0 427.508 4.962 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371456 569304066 /nfs/dbraw/zinc/30/40/66/569304066.db2.gz TXMKZFJLSHIOGC-SANMLTNESA-N 0 0 441.487 4.802 50 5 IJBARN O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccc([N+](=O)[O-])cc1 ZINC000013134983 569311344 /nfs/dbraw/zinc/31/13/44/569311344.db2.gz XSGBOXUMXLWBPJ-UHFFFAOYSA-N 0 0 444.900 4.729 50 5 IJBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1OC ZINC000079189125 569327909 /nfs/dbraw/zinc/32/79/09/569327909.db2.gz XYJZCJAXTWBUBX-UHFFFAOYSA-N 0 0 449.463 4.603 50 5 biogenic IJBARN O=C(N[C@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000019800793 569329818 /nfs/dbraw/zinc/32/98/18/569329818.db2.gz FZXMAUZERMUEHK-CQSZACIVSA-N 0 0 445.715 4.743 50 5 IJBARN O=[N+]([O-])C1=NN(c2ccc(Br)cc2)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 ZINC000096592673 569401974 /nfs/dbraw/zinc/40/19/74/569401974.db2.gz RASHTBJKQJYDDO-WOJBJXKFSA-N 0 0 437.297 4.889 50 5 IJBARN O=[N+]([O-])C1=NN(c2ccc(Br)cc2)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 ZINC000096592675 569401985 /nfs/dbraw/zinc/40/19/85/569401985.db2.gz RASHTBJKQJYDDO-UXHICEINSA-N 0 0 437.297 4.889 50 5 IJBARN O=C1[C@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1c3ccccc3C2c2ccccc21 ZINC000002474216 569404219 /nfs/dbraw/zinc/40/42/19/569404219.db2.gz NZBCBCZBEWMAPD-LIKPIUCQSA-N 0 0 430.847 4.645 50 5 IJBARN C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc32)C1 ZINC000055551759 569407323 /nfs/dbraw/zinc/40/73/23/569407323.db2.gz RATKLJABTDIZDC-KRWDZBQOSA-N 0 0 441.491 4.774 50 5 IJBARN Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000002634898 569412729 /nfs/dbraw/zinc/41/27/29/569412729.db2.gz BPGITUIHHNGFQT-UHFFFAOYSA-N 0 0 442.855 4.705 50 5 IJBARN O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cccc([N+](=O)[O-])c1 ZINC000002656663 569415541 /nfs/dbraw/zinc/41/55/41/569415541.db2.gz GCDRJRASYWAVNC-UHFFFAOYSA-N 0 0 449.488 4.770 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1Br ZINC000002753466 569420295 /nfs/dbraw/zinc/42/02/95/569420295.db2.gz ZKYOIMLHRVWHRD-FPYGCLRLSA-N 0 0 426.064 4.772 50 5 IJBARN O=[N+]([O-])c1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)cc1 ZINC000002789877 569421157 /nfs/dbraw/zinc/42/11/57/569421157.db2.gz KXEMYNQMVJDVGN-UHFFFAOYSA-N 0 0 433.449 4.575 50 5 IJBARN Cc1ccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C ZINC000002817943 569422871 /nfs/dbraw/zinc/42/28/71/569422871.db2.gz WJJBDBWJQNXZCG-UHFFFAOYSA-N 0 0 428.432 4.518 50 5 IJBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002861281 569423653 /nfs/dbraw/zinc/42/36/53/569423653.db2.gz FCNGABZLIGRTBG-UHFFFAOYSA-N 0 0 447.403 4.961 50 5 IJBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCc1cccs1 ZINC000002916460 569424797 /nfs/dbraw/zinc/42/47/97/569424797.db2.gz NMEJWCSZJWQGDG-UHFFFAOYSA-N 0 0 427.438 4.606 50 5 IJBARN Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915205 569425163 /nfs/dbraw/zinc/42/51/63/569425163.db2.gz YPBBPGWKPLATIX-BJKOFHAPSA-N 0 0 437.459 4.707 50 5 IJBARN Cn1ccnc1[C@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029068818 569425875 /nfs/dbraw/zinc/42/58/75/569425875.db2.gz SNWKPANSYCETLB-JOCHJYFZSA-N 0 0 427.464 4.591 50 5 IJBARN CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000003005782 569435166 /nfs/dbraw/zinc/43/51/66/569435166.db2.gz DICIEQTYJWFKGW-NRFANRHFSA-N 0 0 442.512 4.553 50 5 IJBARN CC(C)(C)NC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000003066810 569439578 /nfs/dbraw/zinc/43/95/78/569439578.db2.gz KDJQICWLBJZQSU-HKWRFOASSA-N 0 0 433.464 4.540 50 5 IJBARN O=C(Oc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000003122159 569440531 /nfs/dbraw/zinc/44/05/31/569440531.db2.gz XJUULGARCLJMNA-UHFFFAOYSA-N 0 0 442.767 4.595 50 5 IJBARN COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1cccc([N+](=O)[O-])c1C)c1ccccc1 ZINC000003287093 569444130 /nfs/dbraw/zinc/44/41/30/569444130.db2.gz OCZWNNAFRJVUII-JOCHJYFZSA-N 0 0 434.448 4.757 50 5 IJBARN COc1ccc(-n2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000003478128 569452244 /nfs/dbraw/zinc/45/22/44/569452244.db2.gz BZGIGNCELDYJAF-UHFFFAOYSA-N 0 0 449.488 4.603 50 5 IJBARN O=C(CCCc1c2cc(F)ccc2[nH]c1-c1ccccn1)Nc1ncc([N+](=O)[O-])s1 ZINC000008385409 569462648 /nfs/dbraw/zinc/46/26/48/569462648.db2.gz ARYXFIJWJGWHAT-UHFFFAOYSA-N 0 0 425.445 4.695 50 5 IJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)[nH]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000008386398 569462757 /nfs/dbraw/zinc/46/27/57/569462757.db2.gz NSKVZKWJKZRRPA-UHFFFAOYSA-N 0 0 438.436 4.619 50 5 IJBARN O=C(COC(=O)c1cc(Cl)ccc1O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008721575 569471756 /nfs/dbraw/zinc/47/17/56/569471756.db2.gz MLIKKARJXJJVKA-UHFFFAOYSA-N 0 0 427.796 4.786 50 5 IJBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000008837919 569478201 /nfs/dbraw/zinc/47/82/01/569478201.db2.gz SAECPGVEFLJJHH-RDPSFJRHSA-N 0 0 429.432 4.608 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009016108 569496805 /nfs/dbraw/zinc/49/68/05/569496805.db2.gz YPEULVNYBQAOGW-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN C[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000009140975 569507257 /nfs/dbraw/zinc/50/72/57/569507257.db2.gz DECKZFMHAHRGSL-SECBINFHSA-N 0 0 447.658 4.504 50 5 IJBARN C[C@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284603 569519097 /nfs/dbraw/zinc/51/90/97/569519097.db2.gz JGYBKOUMTVCXMZ-LBPRGKRZSA-N 0 0 449.385 4.598 50 5 IJBARN Cc1cccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)c1C ZINC000009316580 569522259 /nfs/dbraw/zinc/52/22/59/569522259.db2.gz CRIHOCYRHTZXDN-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009427460 569533393 /nfs/dbraw/zinc/53/33/93/569533393.db2.gz FJYNJEUJQSYPFF-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])s1 ZINC000009616785 569553286 /nfs/dbraw/zinc/55/32/86/569553286.db2.gz LAFLNQOEPSGOIC-LBPRGKRZSA-N 0 0 445.526 4.708 50 5 IJBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl ZINC000009708232 569561831 /nfs/dbraw/zinc/56/18/31/569561831.db2.gz LHGFHMLZHUDEGK-IBGZPJMESA-N 0 0 427.913 4.844 50 5 IJBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010139991 569578105 /nfs/dbraw/zinc/57/81/05/569578105.db2.gz PLYZZVXQBGASSG-AWEZNQCLSA-N 0 0 426.904 4.936 50 5 IJBARN O=C(Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(Cl)c(Cl)c1 ZINC000009069419 569583950 /nfs/dbraw/zinc/58/39/50/569583950.db2.gz DOQFDWWAMGAVFS-UHFFFAOYSA-N 0 0 440.268 4.976 50 5 IJBARN CCOc1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(OCC)c1OCC ZINC000009111373 569584459 /nfs/dbraw/zinc/58/44/59/569584459.db2.gz XNKRBAAMYDQAFK-UHFFFAOYSA-N 0 0 431.470 4.653 50 5 IJBARN Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000009847317 193905562 /nfs/dbraw/zinc/90/55/62/193905562.db2.gz MJSBJNFOQNGWFH-UHFFFAOYSA-N 0 0 449.467 4.660 50 5 IJBARN O=C(NC1CCCCC1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)c1 ZINC000000781721 132230412 /nfs/dbraw/zinc/23/04/12/132230412.db2.gz RVMHAGFJLPRZNX-UHFFFAOYSA-N 0 0 443.459 4.611 50 5 IJBARN Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl ZINC000004087966 132269531 /nfs/dbraw/zinc/26/95/31/132269531.db2.gz DHNKRZBMJZOMEY-UHFFFAOYSA-N 0 0 431.901 4.860 50 5 IJBARN CC(=O)c1ccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C)cc2)cc1 ZINC000012656363 518354540 /nfs/dbraw/zinc/35/45/40/518354540.db2.gz JURWZLXMDYVJFY-HAHDFKILSA-N 0 0 443.459 4.515 50 5 IJBARN CCC(=O)Nc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2-c2ccc(OC)cc2)cc1 ZINC000013113206 521199130 /nfs/dbraw/zinc/19/91/30/521199130.db2.gz IUGFYEMGQUWGIA-UHFFFAOYSA-N 0 0 434.448 4.881 50 5 IJBARN CCCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020594999 521363101 /nfs/dbraw/zinc/36/31/01/521363101.db2.gz KVOHHGJICHGLEG-UHFFFAOYSA-N 0 0 432.484 4.550 50 5 IJBARN COc1cc(OC)cc([C@@H](Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000012551361 522876539 /nfs/dbraw/zinc/87/65/39/522876539.db2.gz CCRRNVLSCRYERH-GOSISDBHSA-N 0 0 436.390 4.566 50 5 IJBARN COCCN(C(=O)Cc1c(F)cccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000012926624 523539245 /nfs/dbraw/zinc/53/92/45/523539245.db2.gz HUFRDXMZCQNECN-UHFFFAOYSA-N 0 0 449.891 4.733 50 5 IJBARN CC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1 ZINC000035708856 523997183 /nfs/dbraw/zinc/99/71/83/523997183.db2.gz HGXWXBFZRIUUDD-AWEZNQCLSA-N 0 0 444.919 4.629 50 5 IJBARN C[C@@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(-c2ccccc2)cc1 ZINC000015020003 525086610 /nfs/dbraw/zinc/08/66/10/525086610.db2.gz VJBNZFPDVDQLAI-QGZVFWFLSA-N 0 0 445.475 4.827 50 5 IJBARN Cc1ccc(OC[C@H]2SCCN2C(=O)c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000012340280 525441320 /nfs/dbraw/zinc/44/13/20/525441320.db2.gz ZJFZOTWGNWKJSF-MRXNPFEDSA-N 0 0 427.309 4.804 50 5 IJBARN Cc1ccc(Oc2ccccc2NC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012795704 525476286 /nfs/dbraw/zinc/47/62/86/525476286.db2.gz NKONSLQENKPPKU-UHFFFAOYSA-N 0 0 439.855 4.717 50 5 IJBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1C ZINC000012921555 526060849 /nfs/dbraw/zinc/06/08/49/526060849.db2.gz MNACOKKDFXYINJ-NRFANRHFSA-N 0 0 427.551 4.921 50 5 IJBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797100 526085351 /nfs/dbraw/zinc/08/53/51/526085351.db2.gz ASGBSGVSFRXMSE-CYBMUJFWSA-N 0 0 438.484 4.892 50 5 IJBARN C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036393989 526167469 /nfs/dbraw/zinc/16/74/69/526167469.db2.gz PPQUKZFDUPGRJB-CYBMUJFWSA-N 0 0 428.876 4.596 50 5 IJBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1SC(F)F ZINC000012267667 526912624 /nfs/dbraw/zinc/91/26/24/526912624.db2.gz RYGVRKUOTIKCAV-UHFFFAOYSA-N 0 0 448.403 4.965 50 5 IJBARN O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012731864 527190284 /nfs/dbraw/zinc/19/02/84/527190284.db2.gz AQFAOZUUVOGMLS-UHFFFAOYSA-N 0 0 429.839 4.625 50 5 IJBARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ncc(Cc2ccccc2Br)s1 ZINC000012791250 527294850 /nfs/dbraw/zinc/29/48/50/527294850.db2.gz KJGSFTQMXGGSMB-UHFFFAOYSA-N 0 0 432.299 4.586 50 5 IJBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21 ZINC000012619408 527646739 /nfs/dbraw/zinc/64/67/39/527646739.db2.gz ZZCVBNLMAHELCJ-BUHFOSPRSA-N 0 0 436.431 4.546 50 5 IJBARN Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5ccnc5)cc4nc3c3ccccc32)cc1 ZINC000001297626 555689390 /nfs/dbraw/zinc/68/93/90/555689390.db2.gz CTIWTDACUSIQMK-UHFFFAOYSA-N 0 0 432.487 4.846 50 5 IJBARN Cc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000003000016 555877603 /nfs/dbraw/zinc/87/76/03/555877603.db2.gz BOARUTMKXNUHRH-UHFFFAOYSA-N 0 0 445.471 4.867 50 5 IJBARN COc1ccc(-c2nc3c(c4nc5ccccc5n42)c(=O)c2ccccc2n3C)cc1OC ZINC000009327945 556282369 /nfs/dbraw/zinc/28/23/69/556282369.db2.gz WGMMUFYMZZBUDJ-UHFFFAOYSA-N 0 0 436.471 4.572 50 5 IJBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000015722519 556545252 /nfs/dbraw/zinc/54/52/52/556545252.db2.gz MIDABNQKLFWMGG-KGENOOAVSA-N 0 0 435.867 4.966 50 5 IJBARN CCOc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccccc2OCC)c1 ZINC000016226286 556592696 /nfs/dbraw/zinc/59/26/96/556592696.db2.gz YTHUDXKUBJYRCY-UHFFFAOYSA-N 0 0 449.463 4.897 50 5 IJBARN COC(=O)c1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000013749685 556724561 /nfs/dbraw/zinc/72/45/61/556724561.db2.gz IRIFTAIIXPTRIT-FYYLOGMGSA-N 0 0 429.432 4.624 50 5 IJBARN C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008719423 556843130 /nfs/dbraw/zinc/84/31/30/556843130.db2.gz PNNYERZLZJQQCD-LBPRGKRZSA-N 0 0 443.916 4.826 50 5 IJBARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033154783 556878725 /nfs/dbraw/zinc/87/87/25/556878725.db2.gz ANYQMZZRRJCITC-SXGWCWSVSA-N 0 0 430.463 4.542 50 5 IJBARN O=C(Oc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000013943407 556974344 /nfs/dbraw/zinc/97/43/44/556974344.db2.gz IGEPNSHERXQHJM-NDENLUEZSA-N 0 0 448.818 4.812 50 5 IJBARN COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccc(OC)cc1 ZINC000000685834 557134071 /nfs/dbraw/zinc/13/40/71/557134071.db2.gz IAOXGRRPJWQQSX-UHFFFAOYSA-N 0 0 426.450 4.679 50 5 IJBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(C)cc2)no1 ZINC000044086572 557209995 /nfs/dbraw/zinc/20/99/95/557209995.db2.gz SIYRKSMBDLCRCF-UHFFFAOYSA-N 0 0 449.492 4.783 50 5 IJBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102043034 557309115 /nfs/dbraw/zinc/30/91/15/557309115.db2.gz BZFQOEAFTLELHD-UHFFFAOYSA-N 0 0 440.393 4.815 50 5 IJBARN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000023335727 557348255 /nfs/dbraw/zinc/34/82/55/557348255.db2.gz KYPQXVCVQNLTKU-UHFFFAOYSA-N 0 0 443.525 4.840 50 5 IJBARN COc1ccc(NC2=C[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100331032 557400130 /nfs/dbraw/zinc/40/01/30/557400130.db2.gz KCERKWZRCYBBQU-QHCPKHFHSA-N 0 0 431.448 4.696 50 5 IJBARN Cc1ccnc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000104272936 557453822 /nfs/dbraw/zinc/45/38/22/557453822.db2.gz LUVJAOMTMLVBRB-LNVKXUELSA-N 0 0 433.449 4.958 50 5 IJBARN COC(=O)c1ccccc1C(=O)c1ccc(N[C@@H]2CCOc3ccccc32)c([N+](=O)[O-])c1 ZINC000024987343 557806315 /nfs/dbraw/zinc/80/63/15/557806315.db2.gz YVJSKYCYRKDLDF-LJQANCHMSA-N 0 0 432.432 4.548 50 5 IJBARN O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000877571 557841272 /nfs/dbraw/zinc/84/12/72/557841272.db2.gz STLROCJHRRQOKA-IBGZPJMESA-N 0 0 446.488 4.704 50 5 IJBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 ZINC000002890331 562930420 /nfs/dbraw/zinc/93/04/20/562930420.db2.gz SXXAYTQHQZVLNY-UHFFFAOYSA-N 0 0 431.404 4.611 50 5 IJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1 ZINC000008691493 562963452 /nfs/dbraw/zinc/96/34/52/562963452.db2.gz WGXNPTNIXGROQI-QNGOZBTKSA-N 0 0 447.491 4.849 50 5 IJBARN CC(C)OC(=O)c1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(C(=O)OC(C)C)c1 ZINC000013153232 562985583 /nfs/dbraw/zinc/98/55/83/562985583.db2.gz YZNDZVVUHYQNAP-UHFFFAOYSA-N 0 0 445.497 4.534 50 5 IJBARN COc1ccc(/C=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1OC ZINC000100045975 568617846 /nfs/dbraw/zinc/61/78/46/568617846.db2.gz SYXPZGJPGXEGRN-FRKPEAEDSA-N 0 0 449.375 4.998 50 5 IJBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cc1 ZINC000000976412 568647430 /nfs/dbraw/zinc/64/74/30/568647430.db2.gz STJGENSOJLBYOJ-SFHVURJKSA-N 0 0 430.917 4.978 50 5 IJBARN Cc1c(C(=O)NC(=O)Nc2ccccc2C(F)(F)F)c(Cl)nc(Cl)c1[N+](=O)[O-] ZINC000000970396 568647461 /nfs/dbraw/zinc/64/74/61/568647461.db2.gz TZZAGJOSFVWYOC-UHFFFAOYSA-N 0 0 437.161 4.586 50 5 IJBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000025329560 568652576 /nfs/dbraw/zinc/65/25/76/568652576.db2.gz YBMORTIKWUIRQK-HYBUGGRVSA-N 0 0 429.432 4.608 50 5 IJBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001145637 568660962 /nfs/dbraw/zinc/66/09/62/568660962.db2.gz YCZBDCWLXRTVMY-KPKJPENVSA-N 0 0 443.463 4.688 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000001130451 568661508 /nfs/dbraw/zinc/66/15/08/568661508.db2.gz OISIWCWEMAHTMZ-UHFFFAOYSA-N 0 0 431.905 4.566 50 5 IJBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 ZINC000001139141 568662115 /nfs/dbraw/zinc/66/21/15/568662115.db2.gz RQVNALMPIZIGAX-UHFFFAOYSA-N 0 0 439.221 4.950 50 5 IJBARN CCc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000001154647 568662594 /nfs/dbraw/zinc/66/25/94/568662594.db2.gz XHMLZKHBBUZJDU-UHFFFAOYSA-N 0 0 442.191 4.638 50 5 IJBARN CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OCC)c1 ZINC000001157685 568662630 /nfs/dbraw/zinc/66/26/30/568662630.db2.gz NHPZZTSFQFJPEO-ODLFYWEKSA-N 0 0 428.466 4.629 50 5 IJBARN COc1ccc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cc1OC ZINC000001159507 568662769 /nfs/dbraw/zinc/66/27/69/568662769.db2.gz SGCWFORRDYAUGV-UHFFFAOYSA-N 0 0 440.403 4.578 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000001176884 568732575 /nfs/dbraw/zinc/73/25/75/568732575.db2.gz VKWIDNSCLWIOTH-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001185263 568736040 /nfs/dbraw/zinc/73/60/40/568736040.db2.gz VEWSTYYLACKIFH-UHFFFAOYSA-N 0 0 440.477 4.826 50 5 IJBARN COc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2 ZINC000001188820 568736051 /nfs/dbraw/zinc/73/60/51/568736051.db2.gz BZVIJQREAHMMRM-UHFFFAOYSA-N 0 0 437.477 4.658 50 5 IJBARN O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003326187 568746228 /nfs/dbraw/zinc/74/62/28/568746228.db2.gz GCBIHZLDEDOBER-UHFFFAOYSA-N 0 0 426.784 4.537 50 5 IJBARN O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004088174 568760668 /nfs/dbraw/zinc/76/06/68/568760668.db2.gz LORBBBRBBMFINW-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN Cc1ccc(-c2csc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)n2)cc1[N+](=O)[O-] ZINC000084190230 568796017 /nfs/dbraw/zinc/79/60/17/568796017.db2.gz CYGGCUUAEOIDNL-UHFFFAOYSA-N 0 0 441.484 4.853 50 5 IJBARN Cc1cc(C)cc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c1 ZINC000015868354 568851312 /nfs/dbraw/zinc/85/13/12/568851312.db2.gz JLOFLGJDIYFIPV-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN CN(C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016448227 568903387 /nfs/dbraw/zinc/90/33/87/568903387.db2.gz PISUKRPGDPCVRK-UHFFFAOYSA-N 0 0 444.491 4.724 50 5 IJBARN CCCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(OC)c(OC)c1c3=O ZINC000008878632 568927349 /nfs/dbraw/zinc/92/73/49/568927349.db2.gz YKROYRDIUNZPIP-UHFFFAOYSA-N 0 0 443.503 4.529 50 5 biogenic IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccccc2)cc1OC ZINC000239433617 569139103 /nfs/dbraw/zinc/13/91/03/569139103.db2.gz YEGNFTUGWCJALS-RDPSFJRHSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NC(C)C)c2)cc1 ZINC000037280382 569145780 /nfs/dbraw/zinc/14/57/80/569145780.db2.gz UULIIOPTEHRQSX-UHFFFAOYSA-N 0 0 445.519 4.817 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010059802 569152383 /nfs/dbraw/zinc/15/23/83/569152383.db2.gz NJKYZRSTXAXTIQ-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2C(N)=O)C1 ZINC000017099806 569173688 /nfs/dbraw/zinc/17/36/88/569173688.db2.gz CWWPPUPANRSFCR-JTQLQIEISA-N 0 0 435.933 4.812 50 5 IJBARN Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000037544035 569199698 /nfs/dbraw/zinc/19/96/98/569199698.db2.gz NIARDMFBEWDQON-UHFFFAOYSA-N 0 0 444.491 4.988 50 5 IJBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)c1 ZINC000002284841 569263826 /nfs/dbraw/zinc/26/38/26/569263826.db2.gz LXRYZZIDLNNVRW-UHFFFAOYSA-N 0 0 431.499 4.835 50 5 IJBARN O=C(CCSCCSCCC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000008773172 569290522 /nfs/dbraw/zinc/29/05/22/569290522.db2.gz OTDIGXNDAYFBMN-UHFFFAOYSA-N 0 0 448.522 4.815 50 5 IJBARN Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009202140 569294256 /nfs/dbraw/zinc/29/42/56/569294256.db2.gz RHKQZLQHOBGXBP-INIZCTEOSA-N 0 0 432.432 4.584 50 5 IJBARN Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009202133 569294282 /nfs/dbraw/zinc/29/42/82/569294282.db2.gz RHKQZLQHOBGXBP-MRXNPFEDSA-N 0 0 432.432 4.584 50 5 IJBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009489268 569296806 /nfs/dbraw/zinc/29/68/06/569296806.db2.gz WAUFYERFGGBLOA-ZOVQAKDCSA-N 0 0 438.483 4.864 50 5 IJBARN O=C(Nc1ccc(I)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000009514024 569297019 /nfs/dbraw/zinc/29/70/19/569297019.db2.gz LOFZBNGNFLUDLS-UHFFFAOYSA-N 0 0 434.189 4.712 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002407007 569300249 /nfs/dbraw/zinc/30/02/49/569300249.db2.gz PPBCZSWONMDXFS-MRXNPFEDSA-N 0 0 441.535 4.825 50 5 IJBARN Cc1cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)ccc1[N+](=O)[O-] ZINC000013012493 569306313 /nfs/dbraw/zinc/30/63/13/569306313.db2.gz JGNXVMZFZKRHFY-UHFFFAOYSA-N 0 0 435.505 4.724 50 5 IJBARN Cc1ccc(-c2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)cc1 ZINC000013097564 569309719 /nfs/dbraw/zinc/30/97/19/569309719.db2.gz RUQVUTYIPFIGFY-UHFFFAOYSA-N 0 0 428.448 4.773 50 5 IJBARN CCOc1cc(C(=O)OCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])cc1OC ZINC000019473352 569320092 /nfs/dbraw/zinc/32/00/92/569320092.db2.gz IULQIRQBVCYIQC-UHFFFAOYSA-N 0 0 428.466 4.791 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccccc3C)cc12 ZINC000019800365 569329752 /nfs/dbraw/zinc/32/97/52/569329752.db2.gz ZYUQVHMVBPSDDJ-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN Cc1ccc(C)c(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)c1 ZINC000095470781 569371698 /nfs/dbraw/zinc/37/16/98/569371698.db2.gz GVWZYBXCCHBUPF-UHFFFAOYSA-N 0 0 425.238 4.928 50 5 IJBARN O=[N+]([O-])C1=NN(c2ccc(Br)cc2)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000096592676 569402003 /nfs/dbraw/zinc/40/20/03/569402003.db2.gz RASHTBJKQJYDDO-PMACEKPBSA-N 0 0 437.297 4.889 50 5 IJBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccccc1C(F)(F)F ZINC000002483548 569405068 /nfs/dbraw/zinc/40/50/68/569405068.db2.gz IRARFZJLATXPSC-UHFFFAOYSA-N 0 0 434.399 4.798 50 5 IJBARN COc1ccccc1Oc1cc(NC(=O)CCn2nc(C)c(Cl)c2C)cc([N+](=O)[O-])c1 ZINC000002796261 569421624 /nfs/dbraw/zinc/42/16/24/569421624.db2.gz GKXOPFXGNHRKMT-UHFFFAOYSA-N 0 0 444.875 4.891 50 5 IJBARN Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cccc1[N+](=O)[O-] ZINC000002851939 569423449 /nfs/dbraw/zinc/42/34/49/569423449.db2.gz PCBQAIJBCHSPRP-UHFFFAOYSA-N 0 0 448.460 4.544 50 5 IJBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000002881706 569423987 /nfs/dbraw/zinc/42/39/87/569423987.db2.gz QVCDBRXHIZTACB-UHFFFAOYSA-N 0 0 445.479 4.851 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1C ZINC000002887056 569424096 /nfs/dbraw/zinc/42/40/96/569424096.db2.gz CNAIAMHGZZNNOI-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc(Nc2cccc(C(F)(F)F)c2)s1 ZINC000002956084 569432399 /nfs/dbraw/zinc/43/23/99/569432399.db2.gz DBHUUJYPSRWIKO-UHFFFAOYSA-N 0 0 434.355 4.982 50 5 IJBARN O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002983934 569433677 /nfs/dbraw/zinc/43/36/77/569433677.db2.gz BYXQZTNHFBKRBS-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN O=[N+]([O-])c1cccc(S(=O)(=O)n2c3ccccc3nc2SCc2ccccc2F)c1 ZINC000003014500 569435445 /nfs/dbraw/zinc/43/54/45/569435445.db2.gz UVURTPGLLSYQBD-UHFFFAOYSA-N 0 0 443.481 4.613 50 5 IJBARN O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003094541 569440012 /nfs/dbraw/zinc/44/00/12/569440012.db2.gz QEJPCMCLLSXZPW-UHFFFAOYSA-N 0 0 431.360 4.529 50 5 IJBARN O=C(Nc1cccc(C(=O)Nc2ccccc2Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003101133 569440169 /nfs/dbraw/zinc/44/01/69/569440169.db2.gz XSRAHEFLQBKVII-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=C(OCc1cccc2cccc(Br)c21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003127011 569440513 /nfs/dbraw/zinc/44/05/13/569440513.db2.gz AORCDVUYVDSZGH-UHFFFAOYSA-N 0 0 431.198 4.776 50 5 IJBARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)o1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003324238 569446160 /nfs/dbraw/zinc/44/61/60/569446160.db2.gz AZKAXBCUANRTBH-UHFFFAOYSA-N 0 0 429.845 4.510 50 5 IJBARN Cc1ccc(-c2nc(CC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cs2)o1 ZINC000058103908 569447518 /nfs/dbraw/zinc/44/75/18/569447518.db2.gz VNOKQAQLOZJFDO-UHFFFAOYSA-N 0 0 426.479 4.924 50 5 IJBARN O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000058159065 569448841 /nfs/dbraw/zinc/44/88/41/569448841.db2.gz FCMYKKGAUBAQAB-UHFFFAOYSA-N 0 0 441.837 4.662 50 5 IJBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1cccs1 ZINC000008448383 569464519 /nfs/dbraw/zinc/46/45/19/569464519.db2.gz GSVMEWNJWSDIGP-UHFFFAOYSA-N 0 0 440.349 4.950 50 5 IJBARN O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008628951 569469425 /nfs/dbraw/zinc/46/94/25/569469425.db2.gz NLZIEASRKCFLDE-UHFFFAOYSA-N 0 0 444.360 4.636 50 5 IJBARN Cc1cc(C(F)(F)F)cc(NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000008628156 569469465 /nfs/dbraw/zinc/46/94/65/569469465.db2.gz KXRFHHUARBIRJZ-UHFFFAOYSA-N 0 0 425.245 4.683 50 5 IJBARN O=c1nc2n(c3sc4c(c31)CCCC4)[C@H](CSc1ccc([N+](=O)[O-])cc1)CS2 ZINC000008844779 569478655 /nfs/dbraw/zinc/47/86/55/569478655.db2.gz AEBGOHOTHZBCCO-GFCCVEGCSA-N 0 0 431.564 4.684 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccccc3)c2ncn1Cc1ccc(Cl)cc1 ZINC000008871103 569480681 /nfs/dbraw/zinc/48/06/81/569480681.db2.gz LSFBCAYLXRSOFI-UHFFFAOYSA-N 0 0 437.890 4.985 50 5 IJBARN COc1ccc(C)cc1-n1c2nc3ccccc3nc2c2c1nc(C)n(CCC(C)C)c2=O ZINC000008871127 569480744 /nfs/dbraw/zinc/48/07/44/569480744.db2.gz TYIYSCDXCPACNF-UHFFFAOYSA-N 0 0 441.535 4.955 50 5 IJBARN Cc1cc([C@H](C)NC(=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1 ZINC000040074234 569486236 /nfs/dbraw/zinc/48/62/36/569486236.db2.gz MABLJRJZPFIDBT-KPZWWZAWSA-N 0 0 437.949 4.558 50 5 IJBARN Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2cccc(Cl)c2)cc1 ZINC000009216263 569512148 /nfs/dbraw/zinc/51/21/48/569512148.db2.gz UQOIOYQTONHTQH-UHFFFAOYSA-N 0 0 427.891 4.866 50 5 IJBARN COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009413656 569531798 /nfs/dbraw/zinc/53/17/98/569531798.db2.gz VRIYDPACUAAMIS-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN COc1cc(-c2noc(-c3cc4c(ccc5ccccc54)oc3=O)n2)cc(OC)c1OC ZINC000009431157 569534100 /nfs/dbraw/zinc/53/41/00/569534100.db2.gz UTMWOFHEXIQKOG-UHFFFAOYSA-N 0 0 430.416 4.689 50 5 IJBARN COc1cc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)cc1[N+](=O)[O-] ZINC000009493578 569540732 /nfs/dbraw/zinc/54/07/32/569540732.db2.gz RLZZJHIKHHNXQD-UHFFFAOYSA-N 0 0 448.551 4.619 50 5 IJBARN Cc1c(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000009510704 569542820 /nfs/dbraw/zinc/54/28/20/569542820.db2.gz YOOQHLKLQMXNCN-UHFFFAOYSA-N 0 0 437.492 4.807 50 5 IJBARN CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1cccs1 ZINC000009539591 569545637 /nfs/dbraw/zinc/54/56/37/569545637.db2.gz INNYEQIEVFZGSS-SNVBAGLBSA-N 0 0 437.934 4.707 50 5 IJBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCc1nc2ccccc2s1 ZINC000009662485 569557121 /nfs/dbraw/zinc/55/71/21/569557121.db2.gz BJMUASAZIPMTAD-JTQLQIEISA-N 0 0 425.388 4.767 50 5 IJBARN COc1ccc2c(C)cc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1 ZINC000009714396 569562742 /nfs/dbraw/zinc/56/27/42/569562742.db2.gz DVOLDBJAYBQSHC-CYBMUJFWSA-N 0 0 427.482 4.588 50 5 IJBARN COc1ccc2c(C)cc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1 ZINC000009714393 569562799 /nfs/dbraw/zinc/56/27/99/569562799.db2.gz DVOLDBJAYBQSHC-ZDUSSCGKSA-N 0 0 427.482 4.588 50 5 IJBARN Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])s1 ZINC000009716376 569563197 /nfs/dbraw/zinc/56/31/97/569563197.db2.gz CSMXUVXJXURLSM-UHFFFAOYSA-N 0 0 435.918 4.883 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 ZINC000010187640 569578664 /nfs/dbraw/zinc/57/86/64/569578664.db2.gz ZTRSNDOTTSOMIW-IZZDOVSWSA-N 0 0 434.452 4.985 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000002844056 569583239 /nfs/dbraw/zinc/58/32/39/569583239.db2.gz RCQLEQSTLITQNU-RUDMXATFSA-N 0 0 444.925 4.898 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009892104 569583241 /nfs/dbraw/zinc/58/32/41/569583241.db2.gz CNEIWLOTRYFMNA-RMKNXTFCSA-N 0 0 444.925 4.898 50 5 IJBARN CCO[P@]1(=O)C2=C(OCC2)N(c2ccccc2)N=C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002236396 132249819 /nfs/dbraw/zinc/24/98/19/132249819.db2.gz YQTJMIRZOCKJCH-SSEXGKCCSA-N 0 0 427.353 4.515 50 5 IJBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601743 132323058 /nfs/dbraw/zinc/32/30/58/132323058.db2.gz AZXFKCLPODKETR-GOSISDBHSA-N 0 0 448.498 4.869 50 5 IJBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 ZINC000012650321 520809638 /nfs/dbraw/zinc/80/96/38/520809638.db2.gz CCKASUBJFFNMKN-QFIPXVFZSA-N 0 0 428.448 4.528 50 5 IJBARN CCCCn1c(=O)c2sc3nc(C)cc(COC)c3c2nc1-c1ccccc1[N+](=O)[O-] ZINC000012411000 521358390 /nfs/dbraw/zinc/35/83/90/521358390.db2.gz FEQXOIBJJUJRIN-UHFFFAOYSA-N 0 0 438.509 4.836 50 5 IJBARN COC(=O)c1cccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000035848112 522217586 /nfs/dbraw/zinc/21/75/86/522217586.db2.gz MTLQQANSSSGSNW-UHFFFAOYSA-N 0 0 446.488 4.921 50 5 IJBARN COc1ccc(-c2noc(-c3ccc(N(C)Cc4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000020897794 523274767 /nfs/dbraw/zinc/27/47/67/523274767.db2.gz UOSSYYDUFKIXSR-UHFFFAOYSA-N 0 0 446.463 4.965 50 5 IJBARN CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000012679329 523486538 /nfs/dbraw/zinc/48/65/38/523486538.db2.gz LRLHFHVEOMTOAS-UHFFFAOYSA-N 0 0 432.505 4.710 50 5 IJBARN Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000012648403 524525456 /nfs/dbraw/zinc/52/54/56/524525456.db2.gz AUAVWOHDSNADQO-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1cccc(NC(=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000020664646 524661087 /nfs/dbraw/zinc/66/10/87/524661087.db2.gz QVNGZEBPMVQTOO-UHFFFAOYSA-N 0 0 434.471 4.621 50 5 IJBARN Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n(-c2nc(-c3ccc(F)cc3)cs2)n1 ZINC000012442018 525246716 /nfs/dbraw/zinc/24/67/16/525246716.db2.gz JOZXJASEYJQFSU-UHFFFAOYSA-N 0 0 437.456 4.912 50 5 IJBARN C[C@@H]1CC(=O)N(c2ccc(N[C@H](Cc3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)C1=O ZINC000020740522 526215283 /nfs/dbraw/zinc/21/52/83/526215283.db2.gz FICXGMCTSCHDNS-VGOFRKELSA-N 0 0 429.476 4.890 50 5 IJBARN Cc1ccc2nc(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])sc2c1 ZINC000012649469 526254160 /nfs/dbraw/zinc/25/41/60/526254160.db2.gz PMBHTTNTQPXALO-UHFFFAOYSA-N 0 0 437.525 4.887 50 5 IJBARN Cc1ccc2[nH]c(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc2c1 ZINC000012531666 526255026 /nfs/dbraw/zinc/25/50/26/526255026.db2.gz BAYNTROBTDYKGJ-UHFFFAOYSA-N 0 0 425.495 4.634 50 5 IJBARN Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1[N+](=O)[O-] ZINC000021112593 526457989 /nfs/dbraw/zinc/45/79/89/526457989.db2.gz YMIBIGKHYIAMBP-BQYQJAHWSA-N 0 0 427.482 4.788 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000012342258 527158197 /nfs/dbraw/zinc/15/81/97/527158197.db2.gz PHWVEHCZWYPSSO-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1cccc(Oc2ccccc2)c1 ZINC000015980133 527338381 /nfs/dbraw/zinc/33/83/81/527338381.db2.gz ABTDIZUDMXGUBH-UHFFFAOYSA-N 0 0 440.477 4.964 50 5 IJBARN O=C(Nc1cccc([C@H]2SCC(=O)N2c2cccc(F)c2)c1)c1cccc([N+](=O)[O-])c1 ZINC000035927303 527373409 /nfs/dbraw/zinc/37/34/09/527373409.db2.gz IUVNNCDSIQQBNF-JOCHJYFZSA-N 0 0 437.452 4.765 50 5 IJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1cc(Cl)ccc1Cl ZINC000016385670 527460590 /nfs/dbraw/zinc/46/05/90/527460590.db2.gz RCXQUQGOHCFZBW-UHFFFAOYSA-N 0 0 449.113 4.791 50 5 IJBARN CCOc1ccc(C(=O)N2CCC[C@@H]2c2cc(Br)ccc2OC)cc1[N+](=O)[O-] ZINC000072280483 556461773 /nfs/dbraw/zinc/46/17/73/556461773.db2.gz QKFCDWBKQZROLB-MRXNPFEDSA-N 0 0 449.301 4.742 50 5 IJBARN Cc1ccccc1CSc1nnc(Cn2c3ccccc3c(=O)c3ccccc32)n1C ZINC000013566155 556518850 /nfs/dbraw/zinc/51/88/50/556518850.db2.gz KMXNDKUSYBSVHC-UHFFFAOYSA-N 0 0 426.545 4.932 50 5 IJBARN O=C(NCc1ccccc1Cn1ccnc1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000032902836 556540873 /nfs/dbraw/zinc/54/08/73/556540873.db2.gz YKRCYSZPDRUJTD-UHFFFAOYSA-N 0 0 427.464 4.513 50 5 IJBARN COc1c(Cl)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000059437943 556801184 /nfs/dbraw/zinc/80/11/84/556801184.db2.gz NHNLYCKKGMLDAA-UHFFFAOYSA-N 0 0 434.688 4.690 50 5 IJBARN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013936229 556822524 /nfs/dbraw/zinc/82/25/24/556822524.db2.gz ZUHDJJMVQMFFKC-UHFFFAOYSA-N 0 0 442.522 4.513 50 5 IJBARN COC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000049573778 557113556 /nfs/dbraw/zinc/11/35/56/557113556.db2.gz UAAJRJSHKYVAFP-RCCKNPSSSA-N 0 0 426.432 4.556 50 5 IJBARN COc1ccc(/C=C/C(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1OC ZINC000000667651 557130502 /nfs/dbraw/zinc/13/05/02/557130502.db2.gz FKDLMUHUJVTKRK-VQHVLOKHSA-N 0 0 437.477 4.810 50 5 IJBARN COc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1 ZINC000000696865 557137497 /nfs/dbraw/zinc/13/74/97/557137497.db2.gz UVEYJULQQHBKQI-UHFFFAOYSA-N 0 0 443.463 4.720 50 5 IJBARN O=C(Nc1ccc(I)cc1)c1cccc2nc3ccccc3nc21 ZINC000025502170 557212219 /nfs/dbraw/zinc/21/22/19/557212219.db2.gz BDXKTDYMSDVSCE-UHFFFAOYSA-N 0 0 425.229 4.640 50 5 IJBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc(Br)cc1 ZINC000000827824 557271215 /nfs/dbraw/zinc/27/12/15/557271215.db2.gz QNHHWMZDUPREMS-UHFFFAOYSA-N 0 0 439.221 4.950 50 5 IJBARN O=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000102784099 557387181 /nfs/dbraw/zinc/38/71/81/557387181.db2.gz JOPKDUSXFVMPSY-LJQANCHMSA-N 0 0 435.867 4.907 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2C2CCCCC2)cc1 ZINC000002199856 562926272 /nfs/dbraw/zinc/92/62/72/562926272.db2.gz NKYQHKTVBLUROT-UHFFFAOYSA-N 0 0 430.504 4.802 50 5 IJBARN Cc1cccc(-c2nc3ccccc3n3c(-c4ccccc4)c4c(c23)n(C)c(=O)n(C)c4=O)c1 ZINC000003644437 562937283 /nfs/dbraw/zinc/93/72/83/562937283.db2.gz SFJOYBYSPNCEKG-UHFFFAOYSA-N 0 0 446.510 4.681 50 5 IJBARN O=[N+]([O-])c1ccccc1-c1nnc(CSc2ncnc3sc4c(c32)CCCC4)o1 ZINC000008435617 562949393 /nfs/dbraw/zinc/94/93/93/562949393.db2.gz ISDIAGXAAKEAEE-UHFFFAOYSA-N 0 0 425.495 4.821 50 5 IJBARN O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000000955647 568645133 /nfs/dbraw/zinc/64/51/33/568645133.db2.gz AMTIGBSIVBRFNY-UHFFFAOYSA-N 0 0 442.294 4.844 50 5 IJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000953147 568647059 /nfs/dbraw/zinc/64/70/59/568647059.db2.gz NLXMKNJWRGDHJW-UHFFFAOYSA-N 0 0 426.450 4.518 50 5 IJBARN COc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)cc1[N+](=O)[O-] ZINC000001056251 568654654 /nfs/dbraw/zinc/65/46/54/568654654.db2.gz KNKUTUQGZWGUHQ-UHFFFAOYSA-N 0 0 437.477 4.658 50 5 IJBARN O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 ZINC000001074267 568654783 /nfs/dbraw/zinc/65/47/83/568654783.db2.gz AGUHAPODXXQGIM-UHFFFAOYSA-N 0 0 425.824 4.753 50 5 IJBARN COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000001065479 568656107 /nfs/dbraw/zinc/65/61/07/568656107.db2.gz AKDGWVYVFVDTKX-QFIPXVFZSA-N 0 0 432.476 4.865 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1 ZINC000001113977 568659531 /nfs/dbraw/zinc/65/95/31/568659531.db2.gz SAPBALHPXAXXPK-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 ZINC000001139974 568662196 /nfs/dbraw/zinc/66/21/96/568662196.db2.gz ZOZQZVVNBNVCGN-PGRDOPGGSA-N 0 0 429.856 4.721 50 5 IJBARN O=[N+]([O-])c1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)cc1 ZINC000025539283 568664148 /nfs/dbraw/zinc/66/41/48/568664148.db2.gz NCMLGVHBBBJLLB-UHFFFAOYSA-N 0 0 448.504 4.891 50 5 IJBARN COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000001206623 568737174 /nfs/dbraw/zinc/73/71/74/568737174.db2.gz JZCWNIPFADYDMX-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-] ZINC000001210814 568737591 /nfs/dbraw/zinc/73/75/91/568737591.db2.gz IHYNNYAHKUGVJB-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN COc1ccc(-c2nc3sc(-c4ccc(OC)c([N+](=O)[O-])c4)nc3s2)cc1[N+](=O)[O-] ZINC000003667249 568753924 /nfs/dbraw/zinc/75/39/24/568753924.db2.gz QXBIMPVHBPFBOB-UHFFFAOYSA-N 0 0 444.450 4.920 50 5 IJBARN COc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000003769592 568754597 /nfs/dbraw/zinc/75/45/97/568754597.db2.gz VCUABMOSVCLROY-CXUHLZMHSA-N 0 0 449.282 4.602 50 5 IJBARN CCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001515955 568839648 /nfs/dbraw/zinc/83/96/48/568839648.db2.gz MJZDQJOYROFGSH-UHFFFAOYSA-N 0 0 432.480 4.946 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000015868275 568851289 /nfs/dbraw/zinc/85/12/89/568851289.db2.gz OIQIABYSSCQNOY-MRXNPFEDSA-N 0 0 449.492 4.571 50 5 IJBARN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000016134313 568871506 /nfs/dbraw/zinc/87/15/06/568871506.db2.gz XCUCXXGMZJVQHJ-HAHDFKILSA-N 0 0 429.476 4.930 50 5 IJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])c(C)cc5C)o4)c(=O)n3c2cc1C ZINC000006459150 568908154 /nfs/dbraw/zinc/90/81/54/568908154.db2.gz KYCNNSYVNQBUHU-YVNNLAQVSA-N 0 0 445.500 4.859 50 5 IJBARN O=C(Oc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000006974454 569114246 /nfs/dbraw/zinc/11/42/46/569114246.db2.gz GAHSAJMBXCYYOE-JAIQZWGSSA-N 0 0 448.818 4.812 50 5 IJBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(OCc2ccccc2)cc1 ZINC000013130534 569125319 /nfs/dbraw/zinc/12/53/19/569125319.db2.gz JLEMUMTYAOUNHH-UHFFFAOYSA-N 0 0 431.404 4.581 50 5 IJBARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002149396 569187116 /nfs/dbraw/zinc/18/71/16/569187116.db2.gz LJCVKJJHESXOSF-VLIAUNLRSA-N 0 0 425.481 4.791 50 5 biogenic IJBARN COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1[N+](=O)[O-] ZINC000027473405 569213961 /nfs/dbraw/zinc/21/39/61/569213961.db2.gz UGHFGXTWPLKIQF-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN Cc1cccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)c1 ZINC000002251669 569214155 /nfs/dbraw/zinc/21/41/55/569214155.db2.gz ZVMBSIRDJMUFMG-UHFFFAOYSA-N 0 0 426.392 4.761 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036352145 569257781 /nfs/dbraw/zinc/25/77/81/569257781.db2.gz QXIIYRSAALKDIP-YKSBVNFPSA-N 0 0 431.448 4.854 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000008853768 569291243 /nfs/dbraw/zinc/29/12/43/569291243.db2.gz ORLTUQWIKCWLNO-ZKKFKWFVSA-N 0 0 444.874 4.819 50 5 IJBARN COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009058837 569293299 /nfs/dbraw/zinc/29/32/99/569293299.db2.gz KMABNLRGQPGUPR-HSZRJFAPSA-N 0 0 446.532 4.829 50 5 IJBARN CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000009260908 569294812 /nfs/dbraw/zinc/29/48/12/569294812.db2.gz UALPBKASMGNCSM-YXHQGMJNSA-N 0 0 429.454 4.626 50 5 IJBARN CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009328973 569295569 /nfs/dbraw/zinc/29/55/69/569295569.db2.gz TVAJDNKEAWKSQE-UHFFFAOYSA-N 0 0 445.932 4.723 50 5 IJBARN CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)[C@H]1CCc2ccccc21 ZINC000027821651 569301510 /nfs/dbraw/zinc/30/15/10/569301510.db2.gz FXDIFUGPMZYFFL-IBGZPJMESA-N 0 0 447.457 4.976 50 5 IJBARN CCOc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])cc1OC ZINC000012995212 569305953 /nfs/dbraw/zinc/30/59/53/569305953.db2.gz QNEWDWSWIFVSJO-UHFFFAOYSA-N 0 0 441.509 4.632 50 5 IJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013081119 569309373 /nfs/dbraw/zinc/30/93/73/569309373.db2.gz RPCLKICVOOQLHU-UHFFFAOYSA-N 0 0 430.795 4.874 50 5 IJBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000013097291 569309704 /nfs/dbraw/zinc/30/97/04/569309704.db2.gz NZNXAHQKFSHLRL-ZZXKWVIFSA-N 0 0 449.385 4.594 50 5 IJBARN CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc([N+](=O)[O-])s3)ccc21 ZINC000013133662 569311231 /nfs/dbraw/zinc/31/12/31/569311231.db2.gz DBNAVFKVMODCHZ-CYBMUJFWSA-N 0 0 437.477 4.968 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc2cc(Br)ccc2c1 ZINC000013133688 569311250 /nfs/dbraw/zinc/31/12/50/569311250.db2.gz WIEQZSVYCHVRBJ-LBPRGKRZSA-N 0 0 445.269 4.925 50 5 IJBARN Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 ZINC000013135118 569311405 /nfs/dbraw/zinc/31/14/05/569311405.db2.gz AGWFWQBPMWYFME-UHFFFAOYSA-N 0 0 445.522 4.567 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H](c2ccc(Br)cc2)N(C(C)C)C1=O ZINC000328595341 569317727 /nfs/dbraw/zinc/31/77/27/569317727.db2.gz RMVRDXMBEFLYGJ-QGZVFWFLSA-N 0 0 432.274 4.584 50 5 IJBARN COc1ccc(N(Cc2cccs2)C(=O)c2cc(Br)ncc2[N+](=O)[O-])cc1 ZINC000095457312 569368906 /nfs/dbraw/zinc/36/89/06/569368906.db2.gz PRFXXACLEDKRHW-UHFFFAOYSA-N 0 0 448.298 4.669 50 5 IJBARN CC(C)CN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096276259 569388509 /nfs/dbraw/zinc/38/85/09/569388509.db2.gz DFRSKUNBCUFHMW-UHFFFAOYSA-N 0 0 428.876 4.639 50 5 IJBARN Cc1ccc(C(=O)N(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C2CCCCC2)cc1 ZINC000096277882 569388882 /nfs/dbraw/zinc/38/88/82/569388882.db2.gz JNQUZVFRQJSFPE-UHFFFAOYSA-N 0 0 434.496 4.971 50 5 IJBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1c(C)nn(Cc2ccccc2)c1Cl ZINC000096920778 569402454 /nfs/dbraw/zinc/40/24/54/569402454.db2.gz PJSOFOOIKMYYNQ-KTKRTIGZSA-N 0 0 426.860 4.544 50 5 IJBARN CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccs1 ZINC000002662571 569416234 /nfs/dbraw/zinc/41/62/34/569416234.db2.gz BBNRFZJQYHUXAU-JTQLQIEISA-N 0 0 437.934 4.707 50 5 IJBARN Cc1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c([N+](=O)[O-])c1 ZINC000002730087 569418187 /nfs/dbraw/zinc/41/81/87/569418187.db2.gz CDPPHPUWNMKWOG-UHFFFAOYSA-N 0 0 442.475 4.979 50 5 IJBARN CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](CC)C2 ZINC000002739236 569419186 /nfs/dbraw/zinc/41/91/86/569419186.db2.gz NJWLSFPWOSIAFY-CEFACKQISA-N 0 0 428.510 5.000 50 5 IJBARN CCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000002741987 569419983 /nfs/dbraw/zinc/41/99/83/569419983.db2.gz BQAFOVZKBHXQNT-APSNUPSMSA-N 0 0 443.670 4.889 50 5 IJBARN Cc1cc(C)c(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)c(C)c1 ZINC000002762982 569420680 /nfs/dbraw/zinc/42/06/80/569420680.db2.gz ZEPMJGACNWBLEC-UHFFFAOYSA-N 0 0 443.301 4.780 50 5 IJBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002861421 569423659 /nfs/dbraw/zinc/42/36/59/569423659.db2.gz KAHHJWRQDDDFTB-UHFFFAOYSA-N 0 0 447.403 4.961 50 5 IJBARN O=C1[C@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N12 ZINC000002964403 569432934 /nfs/dbraw/zinc/43/29/34/569432934.db2.gz CUEZYTFSQWHIHW-NRFANRHFSA-N 0 0 442.500 4.729 50 5 IJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1 ZINC000002976224 569433341 /nfs/dbraw/zinc/43/33/41/569433341.db2.gz MULNPEADWQTHLL-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2ccccc2)OC1=O ZINC000002991370 569434840 /nfs/dbraw/zinc/43/48/40/569434840.db2.gz NXSKHQYPWCKJTK-PGMHBOJBSA-N 0 0 444.443 4.706 50 5 IJBARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000002998838 569434943 /nfs/dbraw/zinc/43/49/43/569434943.db2.gz LWEJDWJMJFMSLL-LDADJPATSA-N 0 0 446.506 4.780 50 5 IJBARN COc1ccc2oc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)nc2c1 ZINC000003032320 569437756 /nfs/dbraw/zinc/43/77/56/569437756.db2.gz WMZVUDSKIQCLRW-UHFFFAOYSA-N 0 0 434.364 4.572 50 5 IJBARN CCOc1ccccc1-n1nnnc1SCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003515710 569453089 /nfs/dbraw/zinc/45/30/89/569453089.db2.gz KKKCHPKWFITZIX-UHFFFAOYSA-N 0 0 430.489 4.613 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nc(C)nc2sc3c(c21)CCC3 ZINC000003563281 569454066 /nfs/dbraw/zinc/45/40/66/569454066.db2.gz AAHKBXYOSVIZIJ-SNVBAGLBSA-N 0 0 444.538 4.525 50 5 IJBARN Cc1cc2nc3s/c(=C\c4ccc(-c5cc(C)c(C)c([N+](=O)[O-])c5)o4)c(=O)n3c2cc1C ZINC000008426290 569464110 /nfs/dbraw/zinc/46/41/10/569464110.db2.gz YMLXTSMDZLGUSZ-JJFYIABZSA-N 0 0 445.500 4.859 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1nccs1 ZINC000008827455 569477632 /nfs/dbraw/zinc/47/76/32/569477632.db2.gz WUTIHULTWBMPGK-INIZCTEOSA-N 0 0 439.836 4.561 50 5 IJBARN Cc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000008837488 569478231 /nfs/dbraw/zinc/47/82/31/569478231.db2.gz OARJVRPMJLHWKN-JOCHJYFZSA-N 0 0 430.420 4.803 50 5 IJBARN CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128658 569505436 /nfs/dbraw/zinc/50/54/36/569505436.db2.gz LCEPOYFGMIAFIU-UHFFFAOYSA-N 0 0 441.480 4.642 50 5 IJBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000009158225 569508482 /nfs/dbraw/zinc/50/84/82/569508482.db2.gz BOUXTUYOOMQXSJ-CYBMUJFWSA-N 0 0 433.899 4.917 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009281910 569518638 /nfs/dbraw/zinc/51/86/38/569518638.db2.gz ANHJUHSFHOXLNV-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN O=C(CSc1cccc2cccc(Cl)c21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009338492 569523642 /nfs/dbraw/zinc/52/36/42/569523642.db2.gz LQEOJRGBCYFROJ-UHFFFAOYSA-N 0 0 441.940 4.842 50 5 IJBARN Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009412014 569531616 /nfs/dbraw/zinc/53/16/16/569531616.db2.gz TZLBPZFQNZLZAJ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)N1CCc2ccccc2C1 ZINC000009441531 569535377 /nfs/dbraw/zinc/53/53/77/569535377.db2.gz XFVZXQHGYFIIOP-UHFFFAOYSA-N 0 0 444.516 4.611 50 5 IJBARN CC(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000009545940 569546195 /nfs/dbraw/zinc/54/61/95/569546195.db2.gz UEBZZPOFXYLPBD-SNVBAGLBSA-N 0 0 427.404 4.691 50 5 IJBARN O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009639975 569555276 /nfs/dbraw/zinc/55/52/76/569555276.db2.gz XZCOKWDYPNMQBX-UHFFFAOYSA-N 0 0 439.474 4.957 50 5 IJBARN O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000010178218 569578303 /nfs/dbraw/zinc/57/83/03/569578303.db2.gz RPICJQDSCABZBN-UHFFFAOYSA-N 0 0 437.506 4.635 50 5 IJBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc2ccccc21 ZINC000015836356 569583565 /nfs/dbraw/zinc/58/35/65/569583565.db2.gz PKTOJSFAVPLIJI-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1 ZINC000009108894 569584107 /nfs/dbraw/zinc/58/41/07/569584107.db2.gz RFEBULYZDIDXJW-UHFFFAOYSA-N 0 0 432.914 4.807 50 5 IJBARN O=C1N2CCC[C@@]2(C[N+](=O)[O-])N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000002635350 132255573 /nfs/dbraw/zinc/25/55/73/132255573.db2.gz UQOHVZPFLKZWIE-IBGZPJMESA-N 0 0 435.267 4.629 50 5 IJBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1ccc(N2CCOCC2)cc1 ZINC000003253789 132262732 /nfs/dbraw/zinc/26/27/32/132262732.db2.gz BZEPXIKEFPIKNL-UHFFFAOYSA-N 0 0 440.499 4.625 50 5 IJBARN O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000004162470 132270729 /nfs/dbraw/zinc/27/07/29/132270729.db2.gz VZSGTFDXPGLROS-UHFFFAOYSA-N 0 0 446.463 4.509 50 5 IJBARN CC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000012514064 518425201 /nfs/dbraw/zinc/42/52/01/518425201.db2.gz VEUFCEDDYPULJK-UHFFFAOYSA-N 0 0 435.402 4.671 50 5 IJBARN CCCCN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035845344 520542078 /nfs/dbraw/zinc/54/20/78/520542078.db2.gz PASLCFIGTLHLIT-UHFFFAOYSA-N 0 0 428.876 4.783 50 5 IJBARN CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012547043 523269399 /nfs/dbraw/zinc/26/93/99/523269399.db2.gz HCGYLLHJDSYKTJ-UHFFFAOYSA-N 0 0 433.455 4.849 50 5 IJBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccccc1N1CCCCC1 ZINC000012561944 524259903 /nfs/dbraw/zinc/25/99/03/524259903.db2.gz CGORIUHOELSYEZ-INIZCTEOSA-N 0 0 430.936 4.698 50 5 IJBARN Cc1cc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c([N+](=O)[O-])cc1C ZINC000012540675 525150085 /nfs/dbraw/zinc/15/00/85/525150085.db2.gz PFFAKMDOLRSAIH-UHFFFAOYSA-N 0 0 445.431 4.815 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371477 525484113 /nfs/dbraw/zinc/48/41/13/525484113.db2.gz JQPDCTQLWUKKLR-JOCHJYFZSA-N 0 0 433.489 4.934 50 5 IJBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21 ZINC000016448730 526700240 /nfs/dbraw/zinc/70/02/40/526700240.db2.gz FDHYRSOPVZSFEN-UHFFFAOYSA-N 0 0 433.489 4.875 50 5 IJBARN Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000022064177 526736168 /nfs/dbraw/zinc/73/61/68/526736168.db2.gz PUFOYGDBMLEECS-UHFFFAOYSA-N 0 0 425.872 4.779 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000012437118 527260890 /nfs/dbraw/zinc/26/08/90/527260890.db2.gz SEPRFBXPUNFNCN-UHFFFAOYSA-N 0 0 436.384 4.791 50 5 IJBARN Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2ccccc2Cl)n1-c1ccccc1 ZINC000012427694 527316307 /nfs/dbraw/zinc/31/63/07/527316307.db2.gz OXEMSAAKKPSWIY-UHFFFAOYSA-N 0 0 440.916 4.674 50 5 IJBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 ZINC000012561618 527394430 /nfs/dbraw/zinc/39/44/30/527394430.db2.gz XMWZKNZIBMDOBD-YKSBVNFPSA-N 0 0 429.432 4.608 50 5 IJBARN O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035911001 527467558 /nfs/dbraw/zinc/46/75/58/527467558.db2.gz CXYWNHHWSCCACF-UHFFFAOYSA-N 0 0 425.416 4.864 50 5 IJBARN O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1cccc(O)c1 ZINC000004420970 556505503 /nfs/dbraw/zinc/50/55/03/556505503.db2.gz RGNMNDCZWKKMTH-UHFFFAOYSA-N 0 0 428.788 4.858 50 5 IJBARN Cc1c(OCC(=O)NCCc2c[nH]c3ccc(F)cc23)ccc2c3ccccc3c(=O)oc12 ZINC000013607306 556533352 /nfs/dbraw/zinc/53/33/52/556533352.db2.gz OWLDZFFGVABGJD-UHFFFAOYSA-N 0 0 444.462 4.613 50 5 IJBARN O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000013624240 556536521 /nfs/dbraw/zinc/53/65/21/556536521.db2.gz KADJGMUXEGUYOQ-UHFFFAOYSA-N 0 0 446.890 4.819 50 5 IJBARN O=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Cl)cc1Cl ZINC000013617154 556702258 /nfs/dbraw/zinc/70/22/58/556702258.db2.gz ZOHPESZPZYUPME-GZTJUZNOSA-N 0 0 446.246 4.904 50 5 IJBARN NC(=O)c1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCCC2 ZINC000013946131 556974258 /nfs/dbraw/zinc/97/42/58/556974258.db2.gz ZPFIHXSTVVHUIU-UHFFFAOYSA-N 0 0 425.466 4.536 50 5 IJBARN O=[N+]([O-])c1cc(COc2ccc(Br)cc2Br)c2c(c1)COCO2 ZINC000014738135 557168600 /nfs/dbraw/zinc/16/86/00/557168600.db2.gz YMMOURXQKFOIGP-UHFFFAOYSA-N 0 0 445.063 4.565 50 5 IJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)N1CCCC1 ZINC000044087606 557210234 /nfs/dbraw/zinc/21/02/34/557210234.db2.gz ZHTHNUCJBSJRPO-UHFFFAOYSA-N 0 0 442.928 4.815 50 5 IJBARN CC1(C)OC(=O)N(c2ccccc2)[C@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 ZINC000000833889 557278096 /nfs/dbraw/zinc/27/80/96/557278096.db2.gz FVKKWBRHKHNXLX-IBGZPJMESA-N 0 0 431.242 4.895 50 5 IJBARN O=[N+]([O-])c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cs/c2=N\Cc2cccnc2)cc1 ZINC000104272926 557453819 /nfs/dbraw/zinc/45/38/19/557453819.db2.gz QOVDSSLGXPWSJY-LNVKXUELSA-N 0 0 433.449 4.518 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002881854 562930336 /nfs/dbraw/zinc/93/03/36/562930336.db2.gz DMAAYCRHXUJKAQ-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003214205 562932921 /nfs/dbraw/zinc/93/29/21/562932921.db2.gz GUFDSIDFMZNZRO-UHFFFAOYSA-N 0 0 442.699 4.813 50 5 IJBARN CCCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000008607556 562957334 /nfs/dbraw/zinc/95/73/34/562957334.db2.gz DHLBFQVPVCGQTB-UHFFFAOYSA-N 0 0 445.479 4.739 50 5 IJBARN O=C(O[C@@H](c1ccccc1)c1nccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008687614 562963067 /nfs/dbraw/zinc/96/30/67/562963067.db2.gz BJENLVAGPSSPAG-QFIPXVFZSA-N 0 0 429.388 4.998 50 5 aggregator IJBARN Cc1c(NC(=O)CNc2ccc(Br)c(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000015125405 568648292 /nfs/dbraw/zinc/64/82/92/568648292.db2.gz NZHVKMHYTZYJSB-UHFFFAOYSA-N 0 0 432.196 4.735 50 5 IJBARN COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000001023877 568652985 /nfs/dbraw/zinc/65/29/85/568652985.db2.gz RVQGXZSKYWEXGA-UHFFFAOYSA-N 0 0 448.646 4.534 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21)[C@@H]1CC(c2ccccc2O)=NO1 ZINC000001126408 568659382 /nfs/dbraw/zinc/65/93/82/568659382.db2.gz NNZQSCBKTHWHDF-QHCPKHFHSA-N 0 0 443.415 4.845 50 5 IJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000001164418 568664180 /nfs/dbraw/zinc/66/41/80/568664180.db2.gz VCFSVQMHEQOINE-UHFFFAOYSA-N 0 0 439.807 4.507 50 5 IJBARN COc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000001178958 568734076 /nfs/dbraw/zinc/73/40/76/568734076.db2.gz HDTLBJXVQPIWMT-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cccc1[N+](=O)[O-] ZINC000001183374 568736002 /nfs/dbraw/zinc/73/60/02/568736002.db2.gz WJYONTKNTFNRHI-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001192969 568736522 /nfs/dbraw/zinc/73/65/22/568736522.db2.gz BAAZSWCSQDSNSH-MOSHPQCFSA-N 0 0 430.416 4.527 50 5 IJBARN Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 ZINC000015685910 568804536 /nfs/dbraw/zinc/80/45/36/568804536.db2.gz WIJIEJXZUYCQLA-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015882476 568856655 /nfs/dbraw/zinc/85/66/55/568856655.db2.gz HECYOAWMLMBLBJ-UHFFFAOYSA-N 0 0 448.866 4.816 50 5 IJBARN O=C(/C=C/c1ccco1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009138693 568878849 /nfs/dbraw/zinc/87/88/49/568878849.db2.gz NFTXXZYPLDYHTB-WAEYIKQSSA-N 0 0 426.812 4.778 50 5 IJBARN O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 ZINC000036093462 568951646 /nfs/dbraw/zinc/95/16/46/568951646.db2.gz AXTRLTUNCLTTGE-HKWRFOASSA-N 0 0 425.469 4.546 50 5 IJBARN COc1cccc([C@@H](C)N(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247811 568981582 /nfs/dbraw/zinc/98/15/82/568981582.db2.gz AOEZMVPGHUGLEE-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2F)c2cccc(Cl)c2)cc1 ZINC000036247268 568982244 /nfs/dbraw/zinc/98/22/44/568982244.db2.gz SNOKKPHDEIQNRG-UHFFFAOYSA-N 0 0 438.839 4.922 50 5 IJBARN COc1ccc(N([C@H](C)c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247724 568982454 /nfs/dbraw/zinc/98/24/54/568982454.db2.gz XRYCTHQNHKVDEI-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(N([C@@H](C)c2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247796 568982513 /nfs/dbraw/zinc/98/25/13/568982513.db2.gz AVFUFGPWBPKKGO-INIZCTEOSA-N 0 0 442.493 4.569 50 5 IJBARN O=C(c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCC(=O)[C@H]2CCCC[C@@H]21 ZINC000036611223 569123503 /nfs/dbraw/zinc/12/35/03/569123503.db2.gz CYZUYGNTKLBRLG-OALUTQOASA-N 0 0 442.899 4.801 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239306172 569138790 /nfs/dbraw/zinc/13/87/90/569138790.db2.gz GNCOKQSONDGTHH-GGAORHGYSA-N 0 0 446.419 4.754 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000239402661 569139071 /nfs/dbraw/zinc/13/90/71/569139071.db2.gz QXIIYRSAALKDIP-RDPSFJRHSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NC3CC3)c2)cc1 ZINC000037280393 569145792 /nfs/dbraw/zinc/14/57/92/569145792.db2.gz ZVSRWIGXVVXIQR-UHFFFAOYSA-N 0 0 443.503 4.571 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060322 569152437 /nfs/dbraw/zinc/15/24/37/569152437.db2.gz HMCNJUZWIOTTIO-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060324 569152548 /nfs/dbraw/zinc/15/25/48/569152548.db2.gz SLGNPWHSIIKNRG-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000002194571 569191054 /nfs/dbraw/zinc/19/10/54/569191054.db2.gz NGJHOZRTQWHSHH-UHFFFAOYSA-N 0 0 445.475 4.758 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c1c2=O ZINC000002194961 569191321 /nfs/dbraw/zinc/19/13/21/569191321.db2.gz QAZCXMVEZWVCSA-UHFFFAOYSA-N 0 0 444.874 4.880 50 5 IJBARN CCOC(=O)c1cccc(-n2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)c1 ZINC000002222957 569204793 /nfs/dbraw/zinc/20/47/93/569204793.db2.gz MPTSUVGKNZXQEF-UHFFFAOYSA-N 0 0 439.431 4.721 50 5 IJBARN O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1cccc([N+](=O)[O-])c1 ZINC000002247515 569214666 /nfs/dbraw/zinc/21/46/66/569214666.db2.gz BONNVDZWDSRAQP-UHFFFAOYSA-N 0 0 436.431 4.619 50 5 IJBARN O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000027500365 569216467 /nfs/dbraw/zinc/21/64/67/569216467.db2.gz ZRVDOHQGOZOGII-BOPFTXTBSA-N 0 0 439.221 4.962 50 5 IJBARN O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc([N+](=O)[O-])ccc1Br ZINC000027500790 569216506 /nfs/dbraw/zinc/21/65/06/569216506.db2.gz OOCOKCHQNYYARW-UHFFFAOYSA-N 0 0 439.225 4.813 50 5 IJBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522083 569242613 /nfs/dbraw/zinc/24/26/13/569242613.db2.gz YVSZNISQXJQJDV-MOSHPQCFSA-N 0 0 439.830 4.797 50 5 IJBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)cc1 ZINC000002284953 569263839 /nfs/dbraw/zinc/26/38/39/569263839.db2.gz LCRCWNWIQLXRMO-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3ccc(C)cc3)n(CCc3ccccc3)c(=O)c1c2=O ZINC000002327318 569274436 /nfs/dbraw/zinc/27/44/36/569274436.db2.gz YDQFLIMGIVQTLO-UHFFFAOYSA-N 0 0 438.483 4.730 50 5 IJBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2[C@H](C)c2ccccc2)cc1 ZINC000002346660 569281043 /nfs/dbraw/zinc/28/10/43/569281043.db2.gz BNPIMNVCQBCVII-QGZVFWFLSA-N 0 0 437.499 4.533 50 5 IJBARN O=C(Nc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1)c1cccs1 ZINC000009190305 569294125 /nfs/dbraw/zinc/29/41/25/569294125.db2.gz JUNRNRMGCVLZJX-UHFFFAOYSA-N 0 0 436.493 4.761 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359235 569295852 /nfs/dbraw/zinc/29/58/52/569295852.db2.gz NWTBFVZUIHEJGA-QHCPKHFHSA-N 0 0 426.432 4.743 50 5 IJBARN COc1ccc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1 ZINC000009933535 569298496 /nfs/dbraw/zinc/29/84/96/569298496.db2.gz CCWVGYSJEMHWMT-UHFFFAOYSA-N 0 0 447.535 4.500 50 5 IJBARN Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2C1=O ZINC000010060544 569299320 /nfs/dbraw/zinc/29/93/20/569299320.db2.gz RIZDOVSJCLVQAK-UHFFFAOYSA-N 0 0 435.823 4.610 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(CC)cc2)c1=O ZINC000002408284 569300473 /nfs/dbraw/zinc/30/04/73/569300473.db2.gz MMWJWHURIYJRSS-UHFFFAOYSA-N 0 0 441.535 4.581 50 5 IJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002423460 569302175 /nfs/dbraw/zinc/30/21/75/569302175.db2.gz CTPYKYDRKAVAPT-UHFFFAOYSA-N 0 0 441.535 4.706 50 5 IJBARN C[C@H](NC(=O)c1cc([N+](=O)[O-])ncc1Br)c1cc(F)c(Cl)cc1Cl ZINC000225501315 569304806 /nfs/dbraw/zinc/30/48/06/569304806.db2.gz ZKTIEZYGEYEGMV-LURJTMIESA-N 0 0 437.052 4.689 50 5 IJBARN COC(=O)c1cc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc([N+](=O)[O-])c1 ZINC000019296281 569316716 /nfs/dbraw/zinc/31/67/16/569316716.db2.gz RLRKKFIWIVEGDY-UHFFFAOYSA-N 0 0 438.505 4.636 50 5 IJBARN COc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000328596816 569317982 /nfs/dbraw/zinc/31/79/82/569317982.db2.gz AIKIXIXAKCHSGH-QFIPXVFZSA-N 0 0 446.419 4.503 50 5 IJBARN C[C@@H](C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)n1nc(C(F)F)cc1C(F)F ZINC000019631138 569324147 /nfs/dbraw/zinc/32/41/47/569324147.db2.gz UKMJMKCRGVLQQE-ZETCQYMHSA-N 0 0 440.300 4.510 50 5 IJBARN Cc1nn(Cc2c(C)onc2C(=O)N(C2CCCCC2)C2CCCCC2)c(C)c1[N+](=O)[O-] ZINC000019638575 569324917 /nfs/dbraw/zinc/32/49/17/569324917.db2.gz JABZJXQOGFIRBM-UHFFFAOYSA-N 0 0 443.548 4.860 50 5 IJBARN CCc1c(-c2cccc(OC)c2)nn(Cn2nc([N+](=O)[O-])cc2C)c1-c1cccc(OC)c1 ZINC000019645918 569324975 /nfs/dbraw/zinc/32/49/75/569324975.db2.gz RKPCJBGISCGRNJ-UHFFFAOYSA-N 0 0 447.495 4.716 50 5 IJBARN O=C(Nc1ccc(Br)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000019642805 569325129 /nfs/dbraw/zinc/32/51/29/569325129.db2.gz CIDKDICSKKEAOJ-UHFFFAOYSA-N 0 0 445.317 4.731 50 5 IJBARN CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1Nc1cc([N+](=O)[O-])ccc1OC ZINC000020103858 569334175 /nfs/dbraw/zinc/33/41/75/569334175.db2.gz AXNJAXXCMGDRTB-UHFFFAOYSA-N 0 0 431.832 4.734 50 5 IJBARN O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1 ZINC000020177508 569354531 /nfs/dbraw/zinc/35/45/31/569354531.db2.gz DFUHELRTVUKIKS-UHFFFAOYSA-N 0 0 448.567 4.812 50 5 IJBARN COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=N ZINC000020220729 569356684 /nfs/dbraw/zinc/35/66/84/569356684.db2.gz NTTQSAMQRPYYDO-UHFFFAOYSA-N 0 0 449.444 4.588 50 5 IJBARN O=C(C[C@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCCc1ccccn1 ZINC000096275218 569388290 /nfs/dbraw/zinc/38/82/90/569388290.db2.gz NDNFGARBMHSJAN-FQEVSTJZSA-N 0 0 442.519 4.937 50 5 IJBARN COc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC ZINC000028604554 569414430 /nfs/dbraw/zinc/41/44/30/569414430.db2.gz VFRZVGIGRWHEFB-UHFFFAOYSA-N 0 0 438.280 4.902 50 5 IJBARN Cc1ccccc1C1=N/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)C(=O)O1 ZINC000002823658 569422957 /nfs/dbraw/zinc/42/29/57/569422957.db2.gz GYDBHHBWFVHJRZ-FYJGNVAPSA-N 0 0 432.407 4.966 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1[N+](=O)[O-] ZINC000002880826 569423944 /nfs/dbraw/zinc/42/39/44/569423944.db2.gz CUGSTTGUBGWQSQ-UHFFFAOYSA-N 0 0 441.465 4.568 50 5 IJBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-] ZINC000002979771 569433438 /nfs/dbraw/zinc/43/34/38/569433438.db2.gz OYKBMDSYXDSPIZ-UHFFFAOYSA-N 0 0 448.913 4.507 50 5 IJBARN C[C@@H](NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 ZINC000003268832 569443480 /nfs/dbraw/zinc/44/34/80/569443480.db2.gz OKKRGRDFWQTWHQ-RTBURBONSA-N 0 0 443.503 4.733 50 5 IJBARN O=[N+]([O-])c1cccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 ZINC000003307745 569445319 /nfs/dbraw/zinc/44/53/19/569445319.db2.gz FXIMYRXJWBNANS-UHFFFAOYSA-N 0 0 446.488 4.923 50 5 IJBARN COc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000003338636 569446780 /nfs/dbraw/zinc/44/67/80/569446780.db2.gz NFVYZXGNIRGUPK-JOCHJYFZSA-N 0 0 434.448 4.757 50 5 IJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H](C)c2cccc(O)c2)c([N+](=O)[O-])c1 ZINC000058244723 569451479 /nfs/dbraw/zinc/45/14/79/569451479.db2.gz ZMUFHSVNPZKGSF-INIZCTEOSA-N 0 0 441.509 4.689 50 5 IJBARN O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cccc2c(Br)cccc12 ZINC000004091585 569458873 /nfs/dbraw/zinc/45/88/73/569458873.db2.gz WHHSSFZYMZKYMO-UHFFFAOYSA-N 0 0 430.283 4.637 50 5 IJBARN Cc1nn(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)c(C)c1[N+](=O)[O-] ZINC000008825105 569477275 /nfs/dbraw/zinc/47/72/75/569477275.db2.gz NMKHBGHQHVCAKZ-FQEVSTJZSA-N 0 0 444.285 4.827 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1nccs1 ZINC000008827456 569477619 /nfs/dbraw/zinc/47/76/19/569477619.db2.gz NPXXKLCARMGWNQ-MRXNPFEDSA-N 0 0 439.836 4.561 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1nccs1 ZINC000008827457 569477661 /nfs/dbraw/zinc/47/76/61/569477661.db2.gz NPXXKLCARMGWNQ-INIZCTEOSA-N 0 0 439.836 4.561 50 5 IJBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000008837920 569478227 /nfs/dbraw/zinc/47/82/27/569478227.db2.gz SAECPGVEFLJJHH-YKSBVNFPSA-N 0 0 429.432 4.608 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2C)c1=O ZINC000008871130 569480719 /nfs/dbraw/zinc/48/07/19/569480719.db2.gz VRMZZGDJPQMZEX-UHFFFAOYSA-N 0 0 441.535 4.635 50 5 IJBARN CC(=O)Oc1cn(-c2ccc(Br)cc2)c2nc(C)n3c4ccccc4nc3c12 ZINC000008871218 569480771 /nfs/dbraw/zinc/48/07/71/569480771.db2.gz NKSCIDQPFHQPIN-UHFFFAOYSA-N 0 0 435.281 4.823 50 5 IJBARN Cc1ccc2oc3cc(NCCN4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000008964816 569491289 /nfs/dbraw/zinc/49/12/89/569491289.db2.gz NNPXLZIPVKJQAH-UHFFFAOYSA-N 0 0 439.515 4.757 50 5 biogenic IJBARN C[C@H](Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-])C(=O)N1CCCCC1 ZINC000040149329 569492447 /nfs/dbraw/zinc/49/24/47/569492447.db2.gz WIYZXYKPYZZFCA-KRWDZBQOSA-N 0 0 446.507 4.813 50 5 IJBARN C[C@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166849 569508911 /nfs/dbraw/zinc/50/89/11/569508911.db2.gz GUSINYJEBAONKL-LBPRGKRZSA-N 0 0 437.433 4.649 50 5 IJBARN COC(=O)c1c(COc2ccc(C)nc2[N+](=O)[O-])nc2ccccc2c1-c1ccccc1 ZINC000009244482 569515067 /nfs/dbraw/zinc/51/50/67/569515067.db2.gz MKLCJVBNQGNDBG-UHFFFAOYSA-N 0 0 429.432 4.879 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009300139 569520556 /nfs/dbraw/zinc/52/05/56/569520556.db2.gz GNCOKQSONDGTHH-FYYLOGMGSA-N 0 0 446.419 4.754 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(c1nccs1)C3=O ZINC000009328336 569522868 /nfs/dbraw/zinc/52/28/68/569522868.db2.gz CVOMRZIFLGJURD-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C)cc2c1 ZINC000009427752 569533451 /nfs/dbraw/zinc/53/34/51/569533451.db2.gz UFYLIOSQWMOXRL-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000009545211 569546090 /nfs/dbraw/zinc/54/60/90/569546090.db2.gz JNKZMKGFHHHEFE-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc2C1 ZINC000009545982 569546190 /nfs/dbraw/zinc/54/61/90/569546190.db2.gz XKIZZTAUVDNCET-SNVBAGLBSA-N 0 0 442.415 4.595 50 5 IJBARN O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009580501 569548844 /nfs/dbraw/zinc/54/88/44/569548844.db2.gz ATUBVXAKTZGYHJ-UHFFFAOYSA-N 0 0 440.418 4.702 50 5 IJBARN Cn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009631774 569553825 /nfs/dbraw/zinc/55/38/25/569553825.db2.gz SUGDCKXSKBLBTN-UHFFFAOYSA-N 0 0 443.504 4.558 50 5 IJBARN O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009716358 569563214 /nfs/dbraw/zinc/56/32/14/569563214.db2.gz GCGWULDDVZJRIK-UHFFFAOYSA-N 0 0 441.694 4.618 50 5 IJBARN COc1ccc2nc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009829674 569570118 /nfs/dbraw/zinc/57/01/18/569570118.db2.gz BEEQWLQGWOAMIX-WDZFZDKYSA-N 0 0 446.488 4.855 50 5 IJBARN COc1ccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000009829741 569570172 /nfs/dbraw/zinc/57/01/72/569570172.db2.gz LJQRWRAYKPIDMF-JXMROGBWSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 ZINC000009833325 569570320 /nfs/dbraw/zinc/57/03/20/569570320.db2.gz FPCGYKRFUCAPRS-MRXNPFEDSA-N 0 0 438.509 4.605 50 5 IJBARN O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001053189 132236848 /nfs/dbraw/zinc/23/68/48/132236848.db2.gz LQVSRYDSSROHQH-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1 ZINC000001424320 132245232 /nfs/dbraw/zinc/24/52/32/132245232.db2.gz ZBQPTKCOIZTEEQ-UHFFFAOYSA-N 0 0 432.907 4.870 50 5 IJBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601732 132323032 /nfs/dbraw/zinc/32/30/32/132323032.db2.gz UKUVXBWMMSYOPQ-LJQANCHMSA-N 0 0 430.508 4.730 50 5 IJBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1 ZINC000009720324 132327367 /nfs/dbraw/zinc/32/73/67/132327367.db2.gz WGDCJVNSGKGAGU-UHFFFAOYSA-N 0 0 441.484 4.582 50 5 IJBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720304 132327414 /nfs/dbraw/zinc/32/74/14/132327414.db2.gz GSLIMICPXQCGEV-KRWDZBQOSA-N 0 0 436.537 4.792 50 5 IJBARN O=[N+]([O-])c1cc(C(Cl)(C(F)(F)F)C(F)(F)F)cc([N+](=O)[O-])c1N1CCCCO1 ZINC000013512217 132349102 /nfs/dbraw/zinc/34/91/02/132349102.db2.gz GZXZUKNZAAZDNI-UHFFFAOYSA-N 0 0 437.680 4.594 50 5 IJBARN CCC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)OCC ZINC000035848104 520810733 /nfs/dbraw/zinc/81/07/33/520810733.db2.gz SFPXRBVSDYAVJE-GOSISDBHSA-N 0 0 426.498 4.666 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1[N+](=O)[O-] ZINC000012769579 520916676 /nfs/dbraw/zinc/91/66/76/520916676.db2.gz VASPUVQGEWMSJI-UHFFFAOYSA-N 0 0 435.484 4.621 50 5 IJBARN COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5[N+](=O)[O-])CC4)c23)cc1 ZINC000012634661 523172778 /nfs/dbraw/zinc/17/27/78/523172778.db2.gz FDVPOLZECAJYCU-UHFFFAOYSA-N 0 0 447.520 4.602 50 5 IJBARN COc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1 ZINC000012495240 523587978 /nfs/dbraw/zinc/58/79/78/523587978.db2.gz NAMQWFKDWLKEEC-UHFFFAOYSA-N 0 0 449.488 4.926 50 5 IJBARN Cc1cccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)c1 ZINC000020897668 524129293 /nfs/dbraw/zinc/12/92/93/524129293.db2.gz SOPXVKYAAJFUMG-UHFFFAOYSA-N 0 0 441.491 4.947 50 5 IJBARN COc1ccc([C@H]2CCCN2C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC ZINC000012523286 525410140 /nfs/dbraw/zinc/41/01/40/525410140.db2.gz QNWYNDGJHJCJSD-OAQYLSRUSA-N 0 0 442.515 4.536 50 5 IJBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000014797825 526469708 /nfs/dbraw/zinc/46/97/08/526469708.db2.gz JIDIKJSWBBVEBF-UHFFFAOYSA-N 0 0 443.765 4.594 50 5 IJBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907866 526494458 /nfs/dbraw/zinc/49/44/58/526494458.db2.gz LPBLDCGNFQFCID-FQEVSTJZSA-N 0 0 441.940 4.839 50 5 IJBARN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000015391682 526651971 /nfs/dbraw/zinc/65/19/71/526651971.db2.gz XVSADVCWLZKDRE-UHFFFAOYSA-N 0 0 444.516 4.834 50 5 IJBARN O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012924710 526815029 /nfs/dbraw/zinc/81/50/29/526815029.db2.gz OZWVKXDRQOKBNC-NRFANRHFSA-N 0 0 427.913 4.896 50 5 IJBARN O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC(Cc2ccccc2)CC1 ZINC000002957396 526816414 /nfs/dbraw/zinc/81/64/14/526816414.db2.gz OYFGVLUFVNKPNP-UHFFFAOYSA-N 0 0 431.923 4.596 50 5 IJBARN O=C(CN1c2ccccc2S[C@@H](c2ccccc2)CC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017178402 526828375 /nfs/dbraw/zinc/82/83/75/526828375.db2.gz DKGHEOUBHWKEEO-OAQYLSRUSA-N 0 0 433.489 4.804 50 5 IJBARN O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3Cl)n2-c2ccccc2)nc1 ZINC000012642461 527377938 /nfs/dbraw/zinc/37/79/38/527377938.db2.gz TYZCRJRXANYBIJ-UHFFFAOYSA-N 0 0 439.884 4.954 50 5 IJBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002998945 555877318 /nfs/dbraw/zinc/87/73/18/555877318.db2.gz DDWRSVSCGOLCJP-QFIPXVFZSA-N 0 0 445.471 4.947 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@@H](C)C2)cc1 ZINC000033834181 556638993 /nfs/dbraw/zinc/63/89/93/556638993.db2.gz GDTJARVTKFOISF-MWTRTKDXSA-N 0 0 439.512 4.859 50 5 IJBARN Cc1nn(Cc2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c(C)c1Cl ZINC000017098656 556663493 /nfs/dbraw/zinc/66/34/93/556663493.db2.gz FCGJAPAJJZHUJX-UHFFFAOYSA-N 0 0 433.875 4.648 50 5 IJBARN CC[C@@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1nnc2n1CCCCC2 ZINC000072318846 556709347 /nfs/dbraw/zinc/70/93/47/556709347.db2.gz VFMGCPHWNHNGQA-GOSISDBHSA-N 0 0 434.500 4.537 50 5 IJBARN Cc1c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)cccc1[N+](=O)[O-] ZINC000003222084 556805682 /nfs/dbraw/zinc/80/56/82/556805682.db2.gz WXDORVXFCWDKEN-UHFFFAOYSA-N 0 0 447.472 4.975 50 5 IJBARN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1C ZINC000060498015 556878903 /nfs/dbraw/zinc/87/89/03/556878903.db2.gz YNXRBBAGXJEGFP-LJQANCHMSA-N 0 0 434.564 4.671 50 5 IJBARN CC(C)OC(=O)[C@H](Cc1ccccc1)N1COc2ccc3c4ccccc4c(=O)oc3c2C1 ZINC000020109934 556984849 /nfs/dbraw/zinc/98/48/49/556984849.db2.gz SQNAZAYNEKHQLU-QHCPKHFHSA-N 0 0 443.499 4.661 50 5 IJBARN COc1cccc2c1oc(=O)c1c(C)[nH]c3nn(-c4cc(Cl)ccc4Cl)c(=O)c-3c21 ZINC000020120530 556987515 /nfs/dbraw/zinc/98/75/15/556987515.db2.gz SFZQTSKAIBXLOO-UHFFFAOYSA-N 0 0 442.258 4.597 50 5 IJBARN Cc1ccc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(Cc3ccc([N+](=O)[O-])cc3)c2n1 ZINC000046053762 557027009 /nfs/dbraw/zinc/02/70/09/557027009.db2.gz SARNDNMFDMGFIQ-UHFFFAOYSA-N 0 0 433.851 4.546 50 5 IJBARN Cc1cc(NC(=O)c2ccco2)sc1C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000010904434 557090582 /nfs/dbraw/zinc/09/05/82/557090582.db2.gz AONAAOOCNIOWIM-UHFFFAOYSA-N 0 0 433.873 4.736 50 5 IJBARN CC(C)NC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1 ZINC000044087629 557210190 /nfs/dbraw/zinc/21/01/90/557210190.db2.gz LZYLMELXIBCWBJ-UHFFFAOYSA-N 0 0 430.917 4.718 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 ZINC000000835813 557278524 /nfs/dbraw/zinc/27/85/24/557278524.db2.gz SPGYLLMFYPLILO-NFJKTXFASA-N 0 0 444.874 4.819 50 5 IJBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000101342072 557279070 /nfs/dbraw/zinc/27/90/70/557279070.db2.gz NLIYKRHDZDLPIG-UHFFFAOYSA-N 0 0 446.440 4.818 50 5 IJBARN COc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o/c2=N\c2ccccc2OC)cc1 ZINC000023343307 557349448 /nfs/dbraw/zinc/34/94/48/557349448.db2.gz WCMQZRSAHLNRDC-LCUIJRPUSA-N 0 0 445.431 4.843 50 5 IJBARN O=C(OCc1cn2cc(Br)ccc2n1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000061009364 557401920 /nfs/dbraw/zinc/40/19/20/557401920.db2.gz GLMUVDZMXQJHBF-UHFFFAOYSA-N 0 0 432.255 4.577 50 5 IJBARN Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000008586888 562950177 /nfs/dbraw/zinc/95/01/77/562950177.db2.gz YOHQSPBHMGHOCZ-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN CS(=O)(=O)c1ccc(SCC(=O)Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000000959448 568646548 /nfs/dbraw/zinc/64/65/48/568646548.db2.gz KQAVKBHOJFRDIK-UHFFFAOYSA-N 0 0 449.550 4.744 50 5 IJBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000000994615 568648242 /nfs/dbraw/zinc/64/82/42/568648242.db2.gz WZBWMKAODQRXSI-LJQANCHMSA-N 0 0 433.449 4.932 50 5 IJBARN CC(C)(C)NC(=O)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000001040673 568652731 /nfs/dbraw/zinc/65/27/31/568652731.db2.gz NFXHDECMLSSZBH-UHFFFAOYSA-N 0 0 425.363 4.644 50 5 IJBARN Cc1c(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000001067074 568655604 /nfs/dbraw/zinc/65/56/04/568655604.db2.gz CBLGPKXOTIRHJO-UHFFFAOYSA-N 0 0 446.960 4.920 50 5 IJBARN O=C(Nc1ccccc1I)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001111444 568659216 /nfs/dbraw/zinc/65/92/16/568659216.db2.gz ITHVFMCJBLTLPR-UHFFFAOYSA-N 0 0 434.189 4.712 50 5 IJBARN COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3C)n2)cc1 ZINC000001113157 568659233 /nfs/dbraw/zinc/65/92/33/568659233.db2.gz CVOONGZBSHDELH-UHFFFAOYSA-N 0 0 444.447 4.810 50 5 IJBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000001115006 568659485 /nfs/dbraw/zinc/65/94/85/568659485.db2.gz MCMBGYDASWJWQR-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000001115165 568659624 /nfs/dbraw/zinc/65/96/24/568659624.db2.gz REEJQPDCFHRURA-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN CC(=O)c1ccc(NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C)cc2)cc1 ZINC000016267176 568875134 /nfs/dbraw/zinc/87/51/34/568875134.db2.gz SFZUOYIOSRNGMN-HAHDFKILSA-N 0 0 443.459 4.515 50 5 IJBARN Cc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000016392794 568887304 /nfs/dbraw/zinc/88/73/04/568887304.db2.gz ZVCQAYXGWDDRNJ-UHFFFAOYSA-N 0 0 446.459 4.596 50 5 IJBARN CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2c3ccccc3Sc3ccccc32)CC1 ZINC000016447816 568903006 /nfs/dbraw/zinc/90/30/06/568903006.db2.gz KZRGOHGCKRLJHK-UHFFFAOYSA-N 0 0 446.532 4.790 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1c2ccccc2Sc2ccccc21 ZINC000016448173 568903120 /nfs/dbraw/zinc/90/31/20/568903120.db2.gz XPXBQIYCICLZAT-UHFFFAOYSA-N 0 0 433.489 4.875 50 5 IJBARN CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035793651 568923096 /nfs/dbraw/zinc/92/30/96/568923096.db2.gz MNAGJEJFCIMYOW-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1ccc(F)cc1 ZINC000008792426 568927344 /nfs/dbraw/zinc/92/73/44/568927344.db2.gz UYMFTIUEBGFMAD-UHFFFAOYSA-N 0 0 437.430 4.749 50 5 biogenic IJBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn(Cc2ccccc2)c1Cl ZINC000016694782 568938043 /nfs/dbraw/zinc/93/80/43/568938043.db2.gz PJSOFOOIKMYYNQ-MDZDMXLPSA-N 0 0 426.860 4.544 50 5 IJBARN COc1cccc(N([C@H](C)c2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247783 568982444 /nfs/dbraw/zinc/98/24/44/568982444.db2.gz ZRCKJHJRRAFEBY-OAHLLOKOSA-N 0 0 430.457 4.699 50 5 IJBARN O=C(Oc1ccc(Br)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013134069 569125480 /nfs/dbraw/zinc/12/54/80/569125480.db2.gz PZZACQTWDSPTSH-UHFFFAOYSA-N 0 0 425.666 4.830 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010059803 569152320 /nfs/dbraw/zinc/15/23/20/569152320.db2.gz SGZLPCHOFAAKHP-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060316 569152488 /nfs/dbraw/zinc/15/24/88/569152488.db2.gz DWQYBGOYPLVMPB-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000017097461 569172596 /nfs/dbraw/zinc/17/25/96/569172596.db2.gz UFQXRXZIEWTNQG-UHFFFAOYSA-N 0 0 431.452 4.672 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2C(N)=O)C1 ZINC000017099804 569173434 /nfs/dbraw/zinc/17/34/34/569173434.db2.gz CWWPPUPANRSFCR-SNVBAGLBSA-N 0 0 435.933 4.812 50 5 IJBARN COc1ccc([C@@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=S)NCc2ccccc2)cc1 ZINC000252488732 569186782 /nfs/dbraw/zinc/18/67/82/569186782.db2.gz IXRPSOSLEMKDGL-QHCPKHFHSA-N 0 0 446.532 4.829 50 5 IJBARN Cc1ccc(-n2c3ncn(CCC(C)C)c(=O)c3c3nc4ccccc4nc32)cc1[N+](=O)[O-] ZINC000002242222 569213637 /nfs/dbraw/zinc/21/36/37/569213637.db2.gz ZKXXULWWNNRUIA-UHFFFAOYSA-N 0 0 442.479 4.546 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002242469 569213715 /nfs/dbraw/zinc/21/37/15/569213715.db2.gz LQGWKEUTEVDGQY-UHFFFAOYSA-N 0 0 441.535 4.932 50 5 IJBARN O=C(Nc1ccccc1I)c1cc2c(ccc3ccccc32)oc1=O ZINC000002267350 569216327 /nfs/dbraw/zinc/21/63/27/569216327.db2.gz VTFNFSCOXWXJJT-UHFFFAOYSA-N 0 0 441.224 4.803 50 5 IJBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000027499887 569216435 /nfs/dbraw/zinc/21/64/35/569216435.db2.gz YAGXGAMUMKDBDN-UHFFFAOYSA-N 0 0 434.364 4.578 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCCC[C@H]3C)c2c1C ZINC000027534523 569267766 /nfs/dbraw/zinc/26/77/66/569267766.db2.gz KHNKXKIICSOUKV-GFCCVEGCSA-N 0 0 441.513 4.548 50 5 IJBARN CCn1c2ccccc2c(=O)c(-c2ccc(OC)cc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002341991 569275195 /nfs/dbraw/zinc/27/51/95/569275195.db2.gz DGPJTQMLOFFYEB-UHFFFAOYSA-N 0 0 443.459 4.858 50 5 IJBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002364450 569287942 /nfs/dbraw/zinc/28/79/42/569287942.db2.gz CTYIEVFTFSHHRC-UHFFFAOYSA-N 0 0 440.459 4.677 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000009262336 569294991 /nfs/dbraw/zinc/29/49/91/569294991.db2.gz AKKZDIPVFNVMAP-GZTJUZNOSA-N 0 0 439.811 4.614 50 5 IJBARN Cc1cccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2CC(C)C)c1 ZINC000009328516 569295550 /nfs/dbraw/zinc/29/55/50/569295550.db2.gz DGCMLUMYAVHXPF-UHFFFAOYSA-N 0 0 425.514 4.549 50 5 IJBARN COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000009829757 569298082 /nfs/dbraw/zinc/29/80/82/569298082.db2.gz LVYIEHXSOHWNKD-UHFFFAOYSA-N 0 0 434.477 4.764 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002414381 569301319 /nfs/dbraw/zinc/30/13/19/569301319.db2.gz GHSIXWGBVAQIKM-UHFFFAOYSA-N 0 0 441.535 4.635 50 5 IJBARN O=C1NC(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000013080850 569309323 /nfs/dbraw/zinc/30/93/23/569309323.db2.gz YLCGUHFVULTOGK-VCHYOVAHSA-N 0 0 436.811 4.533 50 5 IJBARN C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013112205 569310153 /nfs/dbraw/zinc/31/01/53/569310153.db2.gz OMTCZNGRTXLPIY-CYBMUJFWSA-N 0 0 434.481 4.956 50 5 IJBARN COc1ccc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000328596815 569317981 /nfs/dbraw/zinc/31/79/81/569317981.db2.gz AIKIXIXAKCHSGH-JOCHJYFZSA-N 0 0 446.419 4.503 50 5 IJBARN Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NCCc1cccc([N+](=O)[O-])c1 ZINC000095444148 569366995 /nfs/dbraw/zinc/36/69/95/569366995.db2.gz CMPWPMIPKDMOMB-UHFFFAOYSA-N 0 0 443.912 4.843 50 5 IJBARN CN(Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000095469906 569371692 /nfs/dbraw/zinc/37/16/92/569371692.db2.gz RQIMOQXJYXMBBY-UHFFFAOYSA-N 0 0 440.912 4.845 50 5 IJBARN O=[N+]([O-])c1cccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000002483811 569405078 /nfs/dbraw/zinc/40/50/78/569405078.db2.gz YVIJKFVDRBZLBN-OAQYLSRUSA-N 0 0 426.519 4.698 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H](c3ncc[nH]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000225814743 569409030 /nfs/dbraw/zinc/40/90/30/569409030.db2.gz SPZLKWHFBOIQPV-HXUWFJFHSA-N 0 0 443.529 4.545 50 5 IJBARN CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000002667152 569416626 /nfs/dbraw/zinc/41/66/26/569416626.db2.gz IYIUNHJYGUQUKB-UHFFFAOYSA-N 0 0 448.225 4.808 50 5 IJBARN CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccc([N+](=O)[O-])cc5)o4)nc3c12 ZINC000002791673 569421587 /nfs/dbraw/zinc/42/15/87/569421587.db2.gz OCBYZPIGXCOPKU-UHFFFAOYSA-N 0 0 435.465 4.957 50 5 IJBARN Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000002811821 569422933 /nfs/dbraw/zinc/42/29/33/569422933.db2.gz RZXRZBLKARUBQO-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN O=[N+]([O-])c1cccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1 ZINC000002855105 569423468 /nfs/dbraw/zinc/42/34/68/569423468.db2.gz ZBUZMMXIEIYUON-UHFFFAOYSA-N 0 0 429.505 4.934 50 5 IJBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000003057384 569439045 /nfs/dbraw/zinc/43/90/45/569439045.db2.gz QSJVYEDRDWZDIS-LJQANCHMSA-N 0 0 433.449 4.932 50 5 IJBARN O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003162320 569441064 /nfs/dbraw/zinc/44/10/64/569441064.db2.gz HNCVJXCSEPNMCR-UHFFFAOYSA-N 0 0 436.660 4.963 50 5 IJBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000003239497 569442540 /nfs/dbraw/zinc/44/25/40/569442540.db2.gz NYZNBQIFPUIYEO-UHFFFAOYSA-N 0 0 445.406 4.745 50 5 IJBARN O=[N+]([O-])c1cc(CSc2nn(-c3ccc(F)cc3)c(=S)s2)c2c(c1)COCO2 ZINC000003429368 569450697 /nfs/dbraw/zinc/45/06/97/569450697.db2.gz XNYFGXNZTKMIFY-UHFFFAOYSA-N 0 0 437.499 4.869 50 5 IJBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N1CCC(c2ccccc2)=N1 ZINC000008760845 569474260 /nfs/dbraw/zinc/47/42/60/569474260.db2.gz OGTXWXKUMJRZKH-UHFFFAOYSA-N 0 0 437.528 4.764 50 5 IJBARN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008827446 569477604 /nfs/dbraw/zinc/47/76/04/569477604.db2.gz SSEVWRCDKFQJTQ-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009076022 569500253 /nfs/dbraw/zinc/50/02/53/569500253.db2.gz HPDBDVIDVMHWJR-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)cc1 ZINC000009130614 569506105 /nfs/dbraw/zinc/50/61/05/569506105.db2.gz NFQWTYCNWFQIHD-UHFFFAOYSA-N 0 0 445.431 4.708 50 5 IJBARN CCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc2ccccc21 ZINC000009202335 569511235 /nfs/dbraw/zinc/51/12/35/569511235.db2.gz IBOFIEZTNKBSSI-UHFFFAOYSA-N 0 0 439.522 4.819 50 5 IJBARN O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 ZINC000009381062 569528126 /nfs/dbraw/zinc/52/81/26/569528126.db2.gz GHCSNHXWPNEZMH-UHFFFAOYSA-N 0 0 445.500 4.964 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2 ZINC000009414179 569531923 /nfs/dbraw/zinc/53/19/23/569531923.db2.gz LGSNFFVKFWZQMK-UHFFFAOYSA-N 0 0 445.387 4.574 50 5 IJBARN COc1cc(NC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000009509776 569542608 /nfs/dbraw/zinc/54/26/08/569542608.db2.gz NOQMNKIXYNFVHB-UHFFFAOYSA-N 0 0 448.475 4.616 50 5 IJBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009934691 569573724 /nfs/dbraw/zinc/57/37/24/569573724.db2.gz CWNQQPKTFMQREG-UHFFFAOYSA-N 0 0 444.495 4.736 50 5 IJBARN COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000010187542 569578579 /nfs/dbraw/zinc/57/85/79/569578579.db2.gz JSQVWXFXWRJIME-UHFFFAOYSA-N 0 0 439.449 4.662 50 5 IJBARN O=C(COc1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000010235505 569579669 /nfs/dbraw/zinc/57/96/69/569579669.db2.gz BZRDBWFKZFPAMA-UHFFFAOYSA-N 0 0 431.901 4.643 50 5 IJBARN Cc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cccc1[N+](=O)[O-] ZINC000002847814 569583128 /nfs/dbraw/zinc/58/31/28/569583128.db2.gz AHIYMDJLDYHGLU-UHFFFAOYSA-N 0 0 432.914 4.807 50 5 IJBARN CCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000006150728 193885868 /nfs/dbraw/zinc/88/58/68/193885868.db2.gz CTHQSXHPISFXGJ-UHFFFAOYSA-N 0 0 427.508 4.791 50 5 IJBARN COc1ccc(C(=O)N2c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C(=O)C2(C)C)cc1 ZINC000000971211 132236317 /nfs/dbraw/zinc/23/63/17/132236317.db2.gz FNCFYJSQRUKOMO-UHFFFAOYSA-N 0 0 445.475 4.576 50 5 IJBARN CCOC(=O)c1cc(CC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000008856815 132296386 /nfs/dbraw/zinc/29/63/86/132296386.db2.gz YMKWAEZIENJMON-UHFFFAOYSA-N 0 0 431.514 4.638 50 5 IJBARN Nc1nc(Nc2ccc(Cl)cc2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000009193017 132308274 /nfs/dbraw/zinc/30/82/74/132308274.db2.gz UKUQWYLNOURMJZ-UHFFFAOYSA-N 0 0 438.919 4.823 50 5 IJBARN CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC ZINC000012764739 520787660 /nfs/dbraw/zinc/78/76/60/520787660.db2.gz WAEVUSSUDMBJNV-AWEZNQCLSA-N 0 0 441.509 4.632 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000015868273 521298361 /nfs/dbraw/zinc/29/83/61/521298361.db2.gz BXGLGSPYVANXED-MRXNPFEDSA-N 0 0 449.492 4.571 50 5 IJBARN COc1ccc(C(=O)Nc2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000040105161 523758385 /nfs/dbraw/zinc/75/83/85/523758385.db2.gz INSLNYBUFUKYBW-OAHLLOKOSA-N 0 0 438.280 4.728 50 5 IJBARN C[C@@H](CC(=O)Nc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)s1)CC(C)(C)C ZINC000035913002 524388189 /nfs/dbraw/zinc/38/81/89/524388189.db2.gz LXKMRSGPLPLNQY-LBPRGKRZSA-N 0 0 436.559 4.822 50 5 IJBARN Cc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c1C ZINC000012658098 524600154 /nfs/dbraw/zinc/60/01/54/524600154.db2.gz FPXUJPKJJCXDJN-UHFFFAOYSA-N 0 0 433.464 4.619 50 5 IJBARN Cc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccccc3)cs2)n1 ZINC000012441795 525102176 /nfs/dbraw/zinc/10/21/76/525102176.db2.gz GJPGJHYRFOFQHW-FMIVXFBMSA-N 0 0 431.477 4.864 50 5 IJBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1C ZINC000012921548 526060171 /nfs/dbraw/zinc/06/01/71/526060171.db2.gz MNACOKKDFXYINJ-OAQYLSRUSA-N 0 0 427.551 4.921 50 5 IJBARN O=C1C[C@H](c2ccccc2)Cc2[nH]c(=O)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc21 ZINC000020851004 527032547 /nfs/dbraw/zinc/03/25/47/527032547.db2.gz FTPPTUVZCWTFED-MRXNPFEDSA-N 0 0 443.484 4.986 50 5 IJBARN O=C1c2[nH]c3ccccc3c2[C@H](c2cccc([N+](=O)[O-])c2)OCCN1Cc1ccccc1 ZINC000012376426 527119394 /nfs/dbraw/zinc/11/93/94/527119394.db2.gz SYPMPHXMMZKFRT-DEOSSOPVSA-N 0 0 427.460 4.838 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccnn1Cc1ccccc1Cl ZINC000012527298 527359359 /nfs/dbraw/zinc/35/93/59/527359359.db2.gz UVWHMDDXWPZALB-UHFFFAOYSA-N 0 0 442.906 4.692 50 5 IJBARN O=C(Nc1ccccc1O)C1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012565250 527429560 /nfs/dbraw/zinc/42/95/60/527429560.db2.gz NKWKDDNARARZCG-UHFFFAOYSA-N 0 0 443.809 4.828 50 5 IJBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000015821446 527668244 /nfs/dbraw/zinc/66/82/44/527668244.db2.gz AWBHIAZBGKMSNQ-UHFFFAOYSA-N 0 0 435.911 4.729 50 5 IJBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3Cc3ccco3)c2=O)cc1 ZINC000004326224 556330877 /nfs/dbraw/zinc/33/08/77/556330877.db2.gz JPYRRWGOEQWKRE-UHFFFAOYSA-N 0 0 435.487 4.601 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000008768830 556342350 /nfs/dbraw/zinc/34/23/50/556342350.db2.gz BFJUMUOMZQQCQA-UHFFFAOYSA-N 0 0 443.503 4.942 50 5 IJBARN CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000059781930 556437995 /nfs/dbraw/zinc/43/79/95/556437995.db2.gz ZXOQVNKQFVIMIK-UHFFFAOYSA-N 0 0 434.283 4.533 50 5 IJBARN Cc1cc(C(F)F)nn1Cc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000017099467 556664633 /nfs/dbraw/zinc/66/46/33/556664633.db2.gz KQDZLKHVUDOSPH-UHFFFAOYSA-N 0 0 435.410 4.624 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1)c1ccccc1Br ZINC000011162635 556759474 /nfs/dbraw/zinc/75/94/74/556759474.db2.gz JZSOKUFKIUIVBC-UHFFFAOYSA-N 0 0 425.238 4.841 50 5 IJBARN Cc1c(C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)cnn1-c1ccccc1C ZINC000059253188 556796197 /nfs/dbraw/zinc/79/61/97/556796197.db2.gz UFEOZPAFBULMTJ-UHFFFAOYSA-N 0 0 432.402 4.602 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013954690 556976385 /nfs/dbraw/zinc/97/63/85/556976385.db2.gz LHMSHLWYQPENSG-UHFFFAOYSA-N 0 0 435.911 4.796 50 5 IJBARN Cc1cc(C)c(C(=O)[C@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1C ZINC000011277429 557033373 /nfs/dbraw/zinc/03/33/73/557033373.db2.gz LFQHSOFXZNUSRU-IBGZPJMESA-N 0 0 427.500 4.895 50 5 IJBARN COc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000017194842 557037644 /nfs/dbraw/zinc/03/76/44/557037644.db2.gz NYVVPIBMVSKEOF-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN O=C(Cc1ccccc1[N+](=O)[O-])N(Cc1ccc(Br)cc1)Cc1ccccn1 ZINC000048289612 557054846 /nfs/dbraw/zinc/05/48/46/557054846.db2.gz SXAYVKQUSJOEQB-UHFFFAOYSA-N 0 0 440.297 4.524 50 5 IJBARN COc1ccccc1OCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000033326999 557109078 /nfs/dbraw/zinc/10/90/78/557109078.db2.gz JQXMIISDQLOYAD-UHFFFAOYSA-N 0 0 427.436 4.721 50 5 IJBARN Cc1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)cc1 ZINC000024752626 557133787 /nfs/dbraw/zinc/13/37/87/557133787.db2.gz JEHVGQKUIVOONG-UHFFFAOYSA-N 0 0 433.464 4.784 50 5 IJBARN COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2 ZINC000000716122 557144327 /nfs/dbraw/zinc/14/43/27/557144327.db2.gz HEZSEVAJPMMFHQ-QHCPKHFHSA-N 0 0 436.439 4.539 50 5 IJBARN CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014273313 557332124 /nfs/dbraw/zinc/33/21/24/557332124.db2.gz VIHUATDMGWEOGM-ZDUSSCGKSA-N 0 0 445.541 4.557 50 5 IJBARN C[C@@H]1CC(=O)N(c2ccc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c2)C1=O ZINC000102603547 557358185 /nfs/dbraw/zinc/35/81/85/557358185.db2.gz YRVCEMNZHMUVJJ-MRXNPFEDSA-N 0 0 431.448 4.817 50 5 IJBARN COc1ccccc1N(C(C)=O)c1nc(COc2ccc([N+](=O)[O-])cc2Cl)cs1 ZINC000023552381 557365926 /nfs/dbraw/zinc/36/59/26/557365926.db2.gz DODXVXNQCDMGPF-UHFFFAOYSA-N 0 0 433.873 4.977 50 5 IJBARN CNC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)CCCCC2 ZINC000012064323 557526176 /nfs/dbraw/zinc/52/61/76/557526176.db2.gz FLYACSCSDIXJQB-UHFFFAOYSA-N 0 0 446.528 4.889 50 5 IJBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1ccco1)Cc1cccs1 ZINC000014999486 557840819 /nfs/dbraw/zinc/84/08/19/557840819.db2.gz FFJXHRQTOBIOBI-UHFFFAOYSA-N 0 0 425.510 4.695 50 5 IJBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000008661240 562960323 /nfs/dbraw/zinc/96/03/23/562960323.db2.gz LHDKICQOAWLIRJ-UHFFFAOYSA-N 0 0 439.428 4.528 50 5 IJBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)c3n2)cc1 ZINC000001005629 568649838 /nfs/dbraw/zinc/64/98/38/568649838.db2.gz ZKHIQYISGRKIDV-UHFFFAOYSA-N 0 0 441.369 4.942 50 5 IJBARN O=c1c2ccccc2nc(Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(Br)cc1 ZINC000001177211 568732943 /nfs/dbraw/zinc/73/29/43/568732943.db2.gz PWSGKCHIQVKFRX-UHFFFAOYSA-N 0 0 436.265 4.647 50 5 IJBARN N=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000001203323 568736889 /nfs/dbraw/zinc/73/68/89/568736889.db2.gz KFBHXTFJFIHVOP-OOGFWKSISA-N 0 0 435.417 4.639 50 5 IJBARN Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3O)nc2c1 ZINC000004088134 568760610 /nfs/dbraw/zinc/76/06/10/568760610.db2.gz AOBFDJIVMQWLRA-UHFFFAOYSA-N 0 0 448.460 4.544 50 5 IJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000001284571 568776592 /nfs/dbraw/zinc/77/65/92/568776592.db2.gz QAMFJKBHEPFWRS-UHFFFAOYSA-N 0 0 440.477 4.826 50 5 IJBARN Cc1c(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cnn1-c1ccc(Br)cc1 ZINC000025836529 568784554 /nfs/dbraw/zinc/78/45/54/568784554.db2.gz INSVYVZYWLBDKF-CYBMUJFWSA-N 0 0 443.301 4.685 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000001432722 568795463 /nfs/dbraw/zinc/79/54/63/568795463.db2.gz WKTKUARNPJWNDX-DEOSSOPVSA-N 0 0 427.460 4.873 50 5 IJBARN COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1 ZINC000001463945 568820040 /nfs/dbraw/zinc/82/00/40/568820040.db2.gz SBZYOXUBTSAIQD-UHFFFAOYSA-N 0 0 431.400 4.904 50 5 biogenic IJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000015768905 568821904 /nfs/dbraw/zinc/82/19/04/568821904.db2.gz SMFWBHMPJQWTCE-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN Cc1cccc(NC(=O)C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1 ZINC000117407119 568856109 /nfs/dbraw/zinc/85/61/09/568856109.db2.gz AVDAYGYXYGFKJG-UHFFFAOYSA-N 0 0 442.825 4.826 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000016347062 568877284 /nfs/dbraw/zinc/87/72/84/568877284.db2.gz NBABWKXKDBGVIV-UHFFFAOYSA-N 0 0 446.507 4.543 50 5 IJBARN O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000001839152 568916324 /nfs/dbraw/zinc/91/63/24/568916324.db2.gz MWKRJBCAWLSLQC-UHFFFAOYSA-N 0 0 438.417 4.694 50 5 IJBARN CCCCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000001886292 568917446 /nfs/dbraw/zinc/91/74/46/568917446.db2.gz XEVPPIMSTVNMRQ-UHFFFAOYSA-N 0 0 445.471 4.921 50 5 IJBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1ccccc1F ZINC000008792238 568927120 /nfs/dbraw/zinc/92/71/20/568927120.db2.gz BZPXZBJKABURIR-UHFFFAOYSA-N 0 0 437.430 4.749 50 5 biogenic IJBARN COc1ccc(-c2nc3cc(C)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002052816 568940428 /nfs/dbraw/zinc/94/04/28/568940428.db2.gz SHTDHPRHRCIQHY-UHFFFAOYSA-N 0 0 448.391 4.881 50 5 IJBARN COc1ccc(N([C@H](C)c2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247797 568982430 /nfs/dbraw/zinc/98/24/30/568982430.db2.gz AVFUFGPWBPKKGO-MRXNPFEDSA-N 0 0 442.493 4.569 50 5 IJBARN CC(C)OC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000002080093 569174030 /nfs/dbraw/zinc/17/40/30/569174030.db2.gz OOOXSRREYCNUAM-LLVKDONJSA-N 0 0 447.469 4.507 50 5 IJBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002102179 569179524 /nfs/dbraw/zinc/17/95/24/569179524.db2.gz ZGGNFEWUFPGTFQ-UHFFFAOYSA-N 0 0 443.847 4.579 50 5 IJBARN COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002101703 569179526 /nfs/dbraw/zinc/17/95/26/569179526.db2.gz NHRNHARLCNCTSJ-UHFFFAOYSA-N 0 0 441.421 4.579 50 5 IJBARN CCn1c(SCc2ccc(C(=O)NCC(C)C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398277 569193751 /nfs/dbraw/zinc/19/37/51/569193751.db2.gz BPYFZKQCZYSXEK-UHFFFAOYSA-N 0 0 439.541 4.551 50 5 IJBARN Cc1cccc(CN2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)OCC(C)C)=C2C)c1 ZINC000037576823 569201478 /nfs/dbraw/zinc/20/14/78/569201478.db2.gz IVHHXHZIDMQQTQ-JOCHJYFZSA-N 0 0 436.508 4.893 50 5 IJBARN Cc1cc2nc3sc(=Cc4ccc(-c5cc(C)c(C)cc5[N+](=O)[O-])o4)c(=O)n3c2cc1C ZINC000252671701 569210071 /nfs/dbraw/zinc/21/00/71/569210071.db2.gz NZRLLQHPYDYXDH-UHFFFAOYSA-N 0 0 445.500 4.859 50 5 IJBARN COc1cccc(-n2c3ncn(C4CCCCC4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002238045 569212247 /nfs/dbraw/zinc/21/22/47/569212247.db2.gz OZPKVELIVPGDKF-UHFFFAOYSA-N 0 0 425.492 4.797 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c(=O)n1C[C@H]1CCCO1 ZINC000002249487 569214868 /nfs/dbraw/zinc/21/48/68/569214868.db2.gz CHMSYHQSAZVGAY-LJQANCHMSA-N 0 0 443.551 4.672 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002302971 569271571 /nfs/dbraw/zinc/27/15/71/569271571.db2.gz AYBHKMBASFFQAR-UHFFFAOYSA-N 0 0 431.499 4.835 50 5 IJBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002335976 569274790 /nfs/dbraw/zinc/27/47/90/569274790.db2.gz ULDITCJRKFDSPU-NRFANRHFSA-N 0 0 431.444 4.557 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000002338671 569274916 /nfs/dbraw/zinc/27/49/16/569274916.db2.gz BQWXYOYBHRRFBL-UHFFFAOYSA-N 0 0 444.491 4.719 50 5 IJBARN C[C@H](c1ccccc1)n1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccccc1F ZINC000002338983 569274929 /nfs/dbraw/zinc/27/49/29/569274929.db2.gz BNAQUVCHHUCGMD-MRXNPFEDSA-N 0 0 425.463 4.664 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c1c2=O ZINC000002351363 569282811 /nfs/dbraw/zinc/28/28/11/569282811.db2.gz LCZFLGDRPQZCDU-UHFFFAOYSA-N 0 0 430.847 4.821 50 5 IJBARN CCCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000008854734 569291171 /nfs/dbraw/zinc/29/11/71/569291171.db2.gz YZMUNYFVXBUSAV-LTGZKZEYSA-N 0 0 433.464 4.542 50 5 IJBARN Cc1[nH]c(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc1-c1ccccc1 ZINC000009191749 569294121 /nfs/dbraw/zinc/29/41/21/569294121.db2.gz RTDPAKSSGIMRKH-UHFFFAOYSA-N 0 0 425.495 4.634 50 5 IJBARN CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000009190306 569294138 /nfs/dbraw/zinc/29/41/38/569294138.db2.gz GNNJJLMTHIOKLS-UHFFFAOYSA-N 0 0 430.892 4.839 50 5 IJBARN O=C1NC(=Cc2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1c1ccccc1 ZINC000009260665 569294829 /nfs/dbraw/zinc/29/48/29/569294829.db2.gz PUHBVFGVDRVKLV-HYARGMPZSA-N 0 0 438.443 4.695 50 5 IJBARN Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009328588 569295541 /nfs/dbraw/zinc/29/55/41/569295541.db2.gz MWNLQMUEVLFWQR-UHFFFAOYSA-N 0 0 443.872 4.521 50 5 IJBARN COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OCc1ccccc1 ZINC000009933536 569298568 /nfs/dbraw/zinc/29/85/68/569298568.db2.gz VJFCDIHDCVWOQN-UHFFFAOYSA-N 0 0 447.535 4.500 50 5 IJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000010390051 569300014 /nfs/dbraw/zinc/30/00/14/569300014.db2.gz HDVOIXOVERXZGR-UHFFFAOYSA-N 0 0 439.807 4.507 50 5 IJBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002434272 569303708 /nfs/dbraw/zinc/30/37/08/569303708.db2.gz SFQXZSHKCCBIQB-INIZCTEOSA-N 0 0 427.508 4.517 50 5 IJBARN COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1Cl ZINC000020177445 569354560 /nfs/dbraw/zinc/35/45/60/569354560.db2.gz GOXDUYGDTUFGAZ-UHFFFAOYSA-N 0 0 430.892 4.631 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccc(Cl)cc1 ZINC000095470779 569371719 /nfs/dbraw/zinc/37/17/19/569371719.db2.gz JAAYLLNTPAYHOY-UHFFFAOYSA-N 0 0 446.644 4.787 50 5 IJBARN Cc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)Cc2ccccc2)cc1 ZINC000096292230 569391211 /nfs/dbraw/zinc/39/12/11/569391211.db2.gz CKFJZHKXIVWFGX-UHFFFAOYSA-N 0 0 442.475 4.838 50 5 IJBARN C[C@]1(CNC(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccc([N+](=O)[O-])cc2)CCCO1 ZINC000096292517 569391333 /nfs/dbraw/zinc/39/13/33/569391333.db2.gz OJJDKBACVAJUBM-FDDCHVKYSA-N 0 0 441.915 4.937 50 5 IJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1c3ccccc3C2c2ccccc21 ZINC000002474219 569404213 /nfs/dbraw/zinc/40/42/13/569404213.db2.gz NZBCBCZBEWMAPD-UJKMTWAASA-N 0 0 430.847 4.645 50 5 IJBARN Cc1c([N+](=O)[O-])ccc(F)c1NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1 ZINC000225712744 569407451 /nfs/dbraw/zinc/40/74/51/569407451.db2.gz RVPNCUVIHGANLZ-UHFFFAOYSA-N 0 0 435.864 4.912 50 5 IJBARN CCCCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 ZINC000002565226 569409490 /nfs/dbraw/zinc/40/94/90/569409490.db2.gz RJEVELVOTASIMJ-JWGURIENSA-N 0 0 447.491 4.850 50 5 IJBARN Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1C[C@H]1CCCO1 ZINC000002620398 569410977 /nfs/dbraw/zinc/41/09/77/569410977.db2.gz QGVQIDPLUGPHON-OAHLLOKOSA-N 0 0 431.539 4.777 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002749134 569420177 /nfs/dbraw/zinc/42/01/77/569420177.db2.gz PIFOUEYTYFONCF-HSZRJFAPSA-N 0 0 442.431 4.772 50 5 IJBARN Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000002874945 569423857 /nfs/dbraw/zinc/42/38/57/569423857.db2.gz LTLXKIHFPJTADR-UHFFFAOYSA-N 0 0 446.868 4.577 50 5 IJBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000002884399 569424098 /nfs/dbraw/zinc/42/40/98/569424098.db2.gz MJJWKGORECTUFL-UHFFFAOYSA-N 0 0 435.461 4.898 50 5 IJBARN Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915203 569425094 /nfs/dbraw/zinc/42/50/94/569425094.db2.gz YPBBPGWKPLATIX-RPWUZVMVSA-N 0 0 437.459 4.707 50 5 IJBARN O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-] ZINC000002985843 569433777 /nfs/dbraw/zinc/43/37/77/569433777.db2.gz FXWKTBCMIOKXJE-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1CC ZINC000003280593 569443926 /nfs/dbraw/zinc/44/39/26/569443926.db2.gz POODFUOUXWLLKO-UHFFFAOYSA-N 0 0 439.443 4.593 50 5 IJBARN Cc1ccc(OC[C@@H]2SCCN2C(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000008618069 569469371 /nfs/dbraw/zinc/46/93/71/569469371.db2.gz BHNOUBHGLGPVJN-KRWDZBQOSA-N 0 0 426.416 4.516 50 5 IJBARN Cc1ccc(OC[C@H]2SCCN2C(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000008618068 569469372 /nfs/dbraw/zinc/46/93/72/569469372.db2.gz BHNOUBHGLGPVJN-QGZVFWFLSA-N 0 0 426.416 4.516 50 5 IJBARN CC(C)(CCOC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008626664 569469420 /nfs/dbraw/zinc/46/94/20/569469420.db2.gz WBTUKOWJKCEWRR-UHFFFAOYSA-N 0 0 431.323 4.552 50 5 IJBARN Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@](O)(C(F)(F)F)C2)cc1 ZINC000008711538 569471031 /nfs/dbraw/zinc/47/10/31/569471031.db2.gz RZHYQKGVCWPFBM-LJQANCHMSA-N 0 0 448.426 4.892 50 5 IJBARN O=C(Nc1ccccn1)[C@@H]1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000040149361 569492457 /nfs/dbraw/zinc/49/24/57/569492457.db2.gz YDBZPCJINTUVJW-LLVKDONJSA-N 0 0 428.798 4.517 50 5 IJBARN COc1ccc(Cn2ccc3nc4ccn(C5CCCCCC5)c(=O)c4cc3c2=O)cc1 ZINC000040398807 569501281 /nfs/dbraw/zinc/50/12/81/569501281.db2.gz MXRXJLMJNUWZHS-UHFFFAOYSA-N 0 0 429.520 4.664 50 5 IJBARN COc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(C)cc1[N+](=O)[O-] ZINC000009119645 569503564 /nfs/dbraw/zinc/50/35/64/569503564.db2.gz FGICITDCRGOETH-UHFFFAOYSA-N 0 0 435.811 4.710 50 5 IJBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)C3=O ZINC000009347671 569524325 /nfs/dbraw/zinc/52/43/25/569524325.db2.gz DQNFWCWQZIEEIF-HSZRJFAPSA-N 0 0 440.455 4.798 50 5 IJBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc21 ZINC000009354724 569525075 /nfs/dbraw/zinc/52/50/75/569525075.db2.gz YSMWBGBVLQQADJ-UHFFFAOYSA-N 0 0 433.445 4.696 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009397187 569529304 /nfs/dbraw/zinc/52/93/04/569529304.db2.gz SBXUCIUHBBPSOI-ZJSXRUAMSA-N 0 0 431.448 4.854 50 5 IJBARN CC[C@@H](Sc1nc2ccccc2c2nc3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009529499 569544919 /nfs/dbraw/zinc/54/49/19/569544919.db2.gz AGLTZCHNFTUZII-OAQYLSRUSA-N 0 0 427.533 4.618 50 5 IJBARN O=C(CSc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000009613134 569552952 /nfs/dbraw/zinc/55/29/52/569552952.db2.gz VDRYNGSHQLPJMY-NRFANRHFSA-N 0 0 432.505 4.663 50 5 IJBARN COc1ccc(-c2cn3nc(COc4ccc([N+](=O)[O-])cc4)n4c3c2CCCC4)cc1OC ZINC000009737624 569564812 /nfs/dbraw/zinc/56/48/12/569564812.db2.gz VPKLDBYBHDBZMB-UHFFFAOYSA-N 0 0 448.479 4.644 50 5 IJBARN COc1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 ZINC000009763522 569566630 /nfs/dbraw/zinc/56/66/30/569566630.db2.gz VTGLZGQPRULKQV-WEVVVXLNSA-N 0 0 441.827 4.754 50 5 IJBARN COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000009829759 569570181 /nfs/dbraw/zinc/57/01/81/569570181.db2.gz HUHAPOBPYAYVDU-UHFFFAOYSA-N 0 0 440.506 4.825 50 5 IJBARN O=C(CSc1ccccc1)N(Cc1cccnc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010187729 569578708 /nfs/dbraw/zinc/57/87/08/569578708.db2.gz IVASAOMOCAXRHQ-UHFFFAOYSA-N 0 0 436.518 4.925 50 5 IJBARN CC(C)(C)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009836873 193902897 /nfs/dbraw/zinc/90/28/97/193902897.db2.gz PNRZYCIDKFQDGY-UHFFFAOYSA-N 0 0 445.324 4.712 50 5 IJBARN CC[C@H](C)[C@@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275961 193951908 /nfs/dbraw/zinc/95/19/08/193951908.db2.gz IMJUSCLTZCLUGM-ORAYPTAESA-N 0 0 444.875 4.581 50 5 IJBARN Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(-c2ccccc2)o1 ZINC000008855068 132296212 /nfs/dbraw/zinc/29/62/12/132296212.db2.gz WIDIIRIUQONZCP-UHFFFAOYSA-N 0 0 425.872 4.779 50 5 IJBARN O=[N+]([O-])c1ccc(SCCOc2nonc2-c2ccccc2)cc1N1CCCCC1 ZINC000008984791 132299497 /nfs/dbraw/zinc/29/94/97/132299497.db2.gz ACFSNTGFRBWARG-UHFFFAOYSA-N 0 0 426.498 4.806 50 5 IJBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1Cl ZINC000009972108 132333449 /nfs/dbraw/zinc/33/34/49/132333449.db2.gz PSFXTHOTTXGERE-UHFFFAOYSA-N 0 0 442.947 4.509 50 5 IJBARN CC(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000012542993 519732600 /nfs/dbraw/zinc/73/26/00/519732600.db2.gz UEBZZPOFXYLPBD-JTQLQIEISA-N 0 0 427.404 4.691 50 5 IJBARN CCCCOC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035690914 520718805 /nfs/dbraw/zinc/71/88/05/520718805.db2.gz SPSUJBOBOCOEIM-NJFGXWQRSA-N 0 0 446.569 4.802 50 5 IJBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(-c3ccccc3)cc2)NC(=O)N1 ZINC000012650317 520809670 /nfs/dbraw/zinc/80/96/70/520809670.db2.gz CCKASUBJFFNMKN-JOCHJYFZSA-N 0 0 428.448 4.528 50 5 IJBARN CCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844812 521532656 /nfs/dbraw/zinc/53/26/56/521532656.db2.gz UFXYEQAGYLPNGS-UHFFFAOYSA-N 0 0 449.551 4.980 50 5 IJBARN CCc1cccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)c1 ZINC000021112610 521771583 /nfs/dbraw/zinc/77/15/83/521771583.db2.gz LOEBCNZFFAWYSM-ZHACJKMWSA-N 0 0 427.482 4.733 50 5 IJBARN Cc1ccc(OC[C@@H]2SCCN2C(=O)c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000012340281 525432230 /nfs/dbraw/zinc/43/22/30/525432230.db2.gz ZJFZOTWGNWKJSF-INIZCTEOSA-N 0 0 427.309 4.804 50 5 IJBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccccc1N1CCCCC1 ZINC000012561943 526144842 /nfs/dbraw/zinc/14/48/42/526144842.db2.gz CGORIUHOELSYEZ-MRXNPFEDSA-N 0 0 430.936 4.698 50 5 IJBARN C[C@H]1CC(=O)N(c2ccc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c2)C1=O ZINC000020740506 526213757 /nfs/dbraw/zinc/21/37/57/526213757.db2.gz YRVCEMNZHMUVJJ-INIZCTEOSA-N 0 0 431.448 4.817 50 5 IJBARN Cc1csc(Sc2ccc(C(=O)N[C@@H]3CCOc4ccccc43)cc2[N+](=O)[O-])n1 ZINC000024647102 526399572 /nfs/dbraw/zinc/39/95/72/526399572.db2.gz RYAGOXWXFZBFAT-OAHLLOKOSA-N 0 0 427.507 4.765 50 5 IJBARN O=C1C[C@@H](c2ccccc2)Cc2[nH]c(=O)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc21 ZINC000020851001 527024560 /nfs/dbraw/zinc/02/45/60/527024560.db2.gz FTPPTUVZCWTFED-INIZCTEOSA-N 0 0 443.484 4.986 50 5 IJBARN O=C(Nc1ccc(-c2nnc3n2CCCCCC3)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000012752919 527144059 /nfs/dbraw/zinc/14/40/59/527144059.db2.gz FHMCVUADARGCMK-UHFFFAOYSA-N 0 0 425.876 4.876 50 5 IJBARN O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001065742 527460635 /nfs/dbraw/zinc/46/06/35/527460635.db2.gz CEHQRVXHAPAWRN-UHFFFAOYSA-N 0 0 446.282 4.744 50 5 IJBARN Cn1nc(C(C)(C)C)c2c1-c1ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc1C2=O ZINC000035623058 527547413 /nfs/dbraw/zinc/54/74/13/527547413.db2.gz WNWSQJYUWNJKOQ-UHFFFAOYSA-N 0 0 435.509 4.646 50 5 IJBARN Cn1cnnc1SCc1c2ccccc2c(CSc2nncn2C)c2ccccc21 ZINC000000970038 555591213 /nfs/dbraw/zinc/59/12/13/555591213.db2.gz BRIYJTXUCCXKNA-UHFFFAOYSA-N 0 0 432.578 4.835 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccc(C)cc1)OC2=O ZINC000011851804 556661361 /nfs/dbraw/zinc/66/13/61/556661361.db2.gz FJIFYBOBIPQWRT-OAQYLSRUSA-N 0 0 432.432 4.618 50 5 IJBARN Cc1noc(C)c1Cc1ccc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)o1 ZINC000013640960 556705116 /nfs/dbraw/zinc/70/51/16/556705116.db2.gz XIOGMJPBHRGXTG-UHFFFAOYSA-N 0 0 434.408 4.823 50 5 IJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1 ZINC000003325388 556810444 /nfs/dbraw/zinc/81/04/44/556810444.db2.gz MVJNKPKSQRGHNQ-CQSZACIVSA-N 0 0 440.477 4.906 50 5 IJBARN COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(Br)c1OCc1ccccn1 ZINC000013945469 556974376 /nfs/dbraw/zinc/97/43/76/556974376.db2.gz PSSORSDYHQLZEG-VOTSOKGWSA-N 0 0 446.257 4.807 50 5 IJBARN COC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000000669088 557130508 /nfs/dbraw/zinc/13/05/08/557130508.db2.gz KGNAFJBVOKUESF-ZDUSSCGKSA-N 0 0 446.525 4.611 50 5 IJBARN COc1ccc(C)cc1NC(=O)c1cc(C(=O)Nc2cc(C)ccc2OC)cc([N+](=O)[O-])c1 ZINC000000669866 557131844 /nfs/dbraw/zinc/13/18/44/557131844.db2.gz YFQYMZOLUALUEE-UHFFFAOYSA-N 0 0 449.463 4.733 50 5 IJBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(OC)cc1 ZINC000000673053 557132539 /nfs/dbraw/zinc/13/25/39/557132539.db2.gz WFMONOHTWONXCJ-UHFFFAOYSA-N 0 0 426.450 4.679 50 5 IJBARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 ZINC000015016262 557215321 /nfs/dbraw/zinc/21/53/21/557215321.db2.gz LQYDYSZYCBODDD-LJQANCHMSA-N 0 0 433.449 4.835 50 5 IJBARN Cc1ccc(-c2c(=O)c(C)nn(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101297251 557270475 /nfs/dbraw/zinc/27/04/75/557270475.db2.gz SUDHTKYJKSRLRG-UHFFFAOYSA-N 0 0 440.459 4.677 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 ZINC000000835818 557278763 /nfs/dbraw/zinc/27/87/63/557278763.db2.gz SPGYLLMFYPLILO-YCIYHOANSA-N 0 0 444.874 4.819 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000000830117 557283158 /nfs/dbraw/zinc/28/31/58/557283158.db2.gz NMLOGMRHKTXIEV-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000014360828 557335684 /nfs/dbraw/zinc/33/56/84/557335684.db2.gz YJECNFITBDOHSY-UHFFFAOYSA-N 0 0 427.939 4.575 50 5 IJBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000102781520 557387546 /nfs/dbraw/zinc/38/75/46/557387546.db2.gz IHBWIKFTAKNVKN-QZTJIDSGSA-N 0 0 427.888 4.582 50 5 IJBARN CCc1cc(Br)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000003132641 557842164 /nfs/dbraw/zinc/84/21/64/557842164.db2.gz INHYHDKFHYDJMZ-UHFFFAOYSA-N 0 0 429.064 4.901 50 5 IJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000008670381 562960658 /nfs/dbraw/zinc/96/06/58/562960658.db2.gz HGBFBWJKJFZPAP-UHFFFAOYSA-N 0 0 441.856 4.982 50 5 IJBARN Cc1cc(C)c(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 ZINC000008671185 562960861 /nfs/dbraw/zinc/96/08/61/562960861.db2.gz SISAHFPIIUNNBK-AWEZNQCLSA-N 0 0 438.402 4.765 50 5 IJBARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1[N+](=O)[O-])n2Cc1ccccn1 ZINC000025145409 568640461 /nfs/dbraw/zinc/64/04/61/568640461.db2.gz ZWIOTPPQWHZKNE-UHFFFAOYSA-N 0 0 448.504 4.857 50 5 IJBARN Cc1c(C(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)nc(Cl)c1[N+](=O)[O-] ZINC000000970392 568647507 /nfs/dbraw/zinc/64/75/07/568647507.db2.gz XBXNNRHBDUJIDV-UHFFFAOYSA-N 0 0 438.054 4.874 50 5 IJBARN CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](CC)C2 ZINC000001102472 568660399 /nfs/dbraw/zinc/66/03/99/568660399.db2.gz DNFSGFIOAOGVKN-CQSZACIVSA-N 0 0 446.525 4.674 50 5 IJBARN O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001159733 568662906 /nfs/dbraw/zinc/66/29/06/568662906.db2.gz ILDYSEXFXQXZPB-UHFFFAOYSA-N 0 0 430.489 4.741 50 5 IJBARN O=C(Nc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(Br)cc1 ZINC000001196755 568736639 /nfs/dbraw/zinc/73/66/39/568736639.db2.gz YZBXGACNGYWMRN-UHFFFAOYSA-N 0 0 441.237 4.829 50 5 IJBARN O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2c(ccc3c(=O)c(-c4ccccc4F)coc32)O1 ZINC000263588872 568761398 /nfs/dbraw/zinc/76/13/98/568761398.db2.gz ZJBUJNBEQMCGIO-MRXNPFEDSA-N 0 0 431.375 4.948 50 5 IJBARN C[C@@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667948 568799698 /nfs/dbraw/zinc/79/96/98/568799698.db2.gz BNKCONGRNDDQDW-ZDUSSCGKSA-N 0 0 448.310 4.835 50 5 IJBARN CCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-] ZINC000015833843 568842405 /nfs/dbraw/zinc/84/24/05/568842405.db2.gz NKSIREKTLXZYOG-UHFFFAOYSA-N 0 0 431.452 4.742 50 5 IJBARN C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000016044839 568868089 /nfs/dbraw/zinc/86/80/89/568868089.db2.gz PTZOFLJJMRNFBC-JTQLQIEISA-N 0 0 428.388 4.504 50 5 IJBARN COc1ccc(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000012946174 568871168 /nfs/dbraw/zinc/87/11/68/568871168.db2.gz GHWMPEIBYFHNNS-MRXNPFEDSA-N 0 0 433.464 4.689 50 5 IJBARN CCCOc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OCC ZINC000001742089 568901204 /nfs/dbraw/zinc/90/12/04/568901204.db2.gz SQULUOTYEDHRRU-YBEGLDIGSA-N 0 0 430.844 4.780 50 5 IJBARN COc1ccc(NC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1 ZINC000008792371 568927307 /nfs/dbraw/zinc/92/73/07/568927307.db2.gz QCBOJCWAAGNZEK-UHFFFAOYSA-N 0 0 449.466 4.618 50 5 biogenic IJBARN C[C@H](NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)c1ccccc1 ZINC000008792429 568927338 /nfs/dbraw/zinc/92/73/38/568927338.db2.gz LFIYFNFQWPURPC-KRWDZBQOSA-N 0 0 447.494 4.848 50 5 biogenic IJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1c(Cl)cccc1[N+](=O)[O-] ZINC000016677436 568937103 /nfs/dbraw/zinc/93/71/03/568937103.db2.gz LYTOZKIIKZORNA-UHFFFAOYSA-N 0 0 435.267 4.707 50 5 IJBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059774 569152289 /nfs/dbraw/zinc/15/22/89/569152289.db2.gz KEBZSSMKBBSQKI-FCHUYYIVSA-N 0 0 425.448 4.568 50 5 IJBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059770 569152302 /nfs/dbraw/zinc/15/23/02/569152302.db2.gz HEEGZWWWJXZAJE-FCHUYYIVSA-N 0 0 425.448 4.568 50 5 IJBARN COc1ccccc1[C@@H](C)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000089909836 569167143 /nfs/dbraw/zinc/16/71/43/569167143.db2.gz OQYATFJIKPLPND-OAHLLOKOSA-N 0 0 427.482 4.577 50 5 IJBARN O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000002162688 569188864 /nfs/dbraw/zinc/18/88/64/569188864.db2.gz YNVQFGMCFPWXDX-UHFFFAOYSA-N 0 0 435.108 4.504 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4sc3nc2-c2ccccc2)cc1 ZINC000002197292 569191479 /nfs/dbraw/zinc/19/14/79/569191479.db2.gz KVMKGYCAWPOCFX-UHFFFAOYSA-N 0 0 426.497 4.695 50 5 IJBARN CCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385153 569192355 /nfs/dbraw/zinc/19/23/55/569192355.db2.gz YZUQPJYOOBCPKB-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2C)cc1 ZINC000002229626 569208320 /nfs/dbraw/zinc/20/83/20/569208320.db2.gz CMRJPBHZFLTJFO-UHFFFAOYSA-N 0 0 438.483 4.730 50 5 IJBARN Cc1cc(C)cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)c1 ZINC000027522089 569242661 /nfs/dbraw/zinc/24/26/61/569242661.db2.gz QDDPXTNCMBVJOM-HMAPJEAMSA-N 0 0 433.439 4.760 50 5 IJBARN Cc1cccc(-c2nc3ccccc3c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)c1 ZINC000027534392 569267763 /nfs/dbraw/zinc/26/77/63/569267763.db2.gz PLRISSYNEMHDCM-UHFFFAOYSA-N 0 0 425.492 4.840 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1N=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 ZINC000253430469 569267765 /nfs/dbraw/zinc/26/77/65/569267765.db2.gz WLCBQYMAOJIWGQ-KRWDZBQOSA-N 0 0 440.799 4.741 50 5 IJBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1Cc1ccccc1 ZINC000002303047 569271610 /nfs/dbraw/zinc/27/16/10/569271610.db2.gz SYRGMXXQDCOVPC-UHFFFAOYSA-N 0 0 445.526 4.953 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccc(Cl)cc3)nc21 ZINC000002338114 569274918 /nfs/dbraw/zinc/27/49/18/569274918.db2.gz ODBDBMJXXMDWCD-UHFFFAOYSA-N 0 0 441.918 4.812 50 5 IJBARN CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000009259466 569294809 /nfs/dbraw/zinc/29/48/09/569294809.db2.gz AURFFCAFAVVZSI-LICLKQGHSA-N 0 0 448.884 4.892 50 5 IJBARN O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009601214 569297424 /nfs/dbraw/zinc/29/74/24/569297424.db2.gz MQQFSWGJAXDBQO-UHFFFAOYSA-N 0 0 425.253 4.682 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1 ZINC000012371466 569304163 /nfs/dbraw/zinc/30/41/63/569304163.db2.gz RNAGNOOQHCAKTL-DEOSSOPVSA-N 0 0 427.460 4.873 50 5 IJBARN CCN(CC)S(=O)(=O)c1ccc(SCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000013140787 569311465 /nfs/dbraw/zinc/31/14/65/569311465.db2.gz UFAFWEJAQAOATI-UHFFFAOYSA-N 0 0 448.488 4.936 50 5 IJBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc2c1CCCCCC2 ZINC000019645839 569325006 /nfs/dbraw/zinc/32/50/06/569325006.db2.gz QKDLKTSMQNDDFO-UHFFFAOYSA-N 0 0 447.469 4.571 50 5 IJBARN CCOC(=O)c1cnc2c3ccccc3ccc2c1NCCOC(=O)c1ccc(F)cc1 ZINC000019792222 569329417 /nfs/dbraw/zinc/32/94/17/569329417.db2.gz IUJVNFZWDLOHLP-UHFFFAOYSA-N 0 0 432.451 4.973 50 5 IJBARN CCc1cccc2c([C@@H](CC(=O)NCc3ccncc3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275703 569388411 /nfs/dbraw/zinc/38/84/11/569388411.db2.gz USGQKVMOUNZUQL-QFIPXVFZSA-N 0 0 428.492 4.872 50 5 IJBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccco1 ZINC000096277005 569388630 /nfs/dbraw/zinc/38/86/30/569388630.db2.gz BHCZXGZLKPCFGU-INIZCTEOSA-N 0 0 432.436 4.684 50 5 IJBARN CC[C@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096277107 569388773 /nfs/dbraw/zinc/38/87/73/569388773.db2.gz LBLPYMCABVYAFW-AWEZNQCLSA-N 0 0 428.876 4.782 50 5 IJBARN CC[C@@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccccc1Cl ZINC000096288381 569390483 /nfs/dbraw/zinc/39/04/83/569390483.db2.gz ZROOLEVRHXKLSP-CQSZACIVSA-N 0 0 428.876 4.782 50 5 IJBARN C[C@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccc([N+](=O)[O-])cc2)CCCO1 ZINC000096292519 569391354 /nfs/dbraw/zinc/39/13/54/569391354.db2.gz OJJDKBACVAJUBM-WZONZLPQSA-N 0 0 441.915 4.937 50 5 IJBARN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C ZINC000022064357 569402329 /nfs/dbraw/zinc/40/23/29/569402329.db2.gz MPNXWVURGRCHGY-CQSZACIVSA-N 0 0 440.887 4.563 50 5 IJBARN O=C1c2n[nH]c(-c3ccc(Cl)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000002500890 569405898 /nfs/dbraw/zinc/40/58/98/569405898.db2.gz RSPOJGKSHGYSHV-NRFANRHFSA-N 0 0 431.839 4.783 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CC[C@H](CC)C2 ZINC000002736325 569419073 /nfs/dbraw/zinc/41/90/73/569419073.db2.gz ZILRMSQYTRQLRK-NSHDSACASA-N 0 0 447.469 4.508 50 5 IJBARN Cc1ccc(C2=N/C(=C/c3ccc(OCc4cccc(F)c4)cc3)C(=O)O2)cc1[N+](=O)[O-] ZINC000002745019 569419949 /nfs/dbraw/zinc/41/99/49/569419949.db2.gz RQHMPQZMTNRWOD-CIAFOILYSA-N 0 0 432.407 4.966 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CCCCCC2 ZINC000002763720 569420518 /nfs/dbraw/zinc/42/05/18/569420518.db2.gz BAZUBIIDCCWACS-UHFFFAOYSA-N 0 0 432.498 4.753 50 5 IJBARN O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1nccc2-c1cccc([N+](=O)[O-])c1 ZINC000002798428 569421649 /nfs/dbraw/zinc/42/16/49/569421649.db2.gz HDKJQRVLFVHYPN-UHFFFAOYSA-N 0 0 427.342 4.576 50 5 IJBARN Cc1ccc2nc(NC(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)sc2c1 ZINC000002798782 569421728 /nfs/dbraw/zinc/42/17/28/569421728.db2.gz GHZYSFSIMHPZEH-UHFFFAOYSA-N 0 0 443.872 4.652 50 5 IJBARN O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1cccc([N+](=O)[O-])c1 ZINC000002805465 569422327 /nfs/dbraw/zinc/42/23/27/569422327.db2.gz BOXDQGZJCGSGGM-UHFFFAOYSA-N 0 0 445.298 4.545 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002950392 569432013 /nfs/dbraw/zinc/43/20/13/569432013.db2.gz VZOTZQVARGXLGN-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000003303669 569445121 /nfs/dbraw/zinc/44/51/21/569445121.db2.gz ABBPELWYNZGKDF-UHFFFAOYSA-N 0 0 432.841 4.788 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cccc(Oc2ccccc2)c1 ZINC000003393078 569449371 /nfs/dbraw/zinc/44/93/71/569449371.db2.gz MEDPDBPDQAUWGN-OAHLLOKOSA-N 0 0 436.420 4.580 50 5 IJBARN C[C@@H](Sc1ncnc2ccccc21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003451442 569451664 /nfs/dbraw/zinc/45/16/64/569451664.db2.gz MBCUFAZECJTRPP-GFCCVEGCSA-N 0 0 437.506 4.781 50 5 IJBARN Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)c1 ZINC000004090476 569458925 /nfs/dbraw/zinc/45/89/25/569458925.db2.gz QBQNCRMEEXUZFC-UHFFFAOYSA-N 0 0 448.504 4.591 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000004122624 569459929 /nfs/dbraw/zinc/45/99/29/569459929.db2.gz JKMQIXBNODOYCK-UHFFFAOYSA-N 0 0 443.525 4.564 50 5 IJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000004156732 569460478 /nfs/dbraw/zinc/46/04/78/569460478.db2.gz LJMLCNSNGMXFGG-UJKMTWAASA-N 0 0 430.847 4.645 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008816784 569476877 /nfs/dbraw/zinc/47/68/77/569476877.db2.gz POLBAVPERPZROH-ISKFKSNPSA-N 0 0 431.448 4.854 50 5 IJBARN O=c1/c(=C\c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 ZINC000008934490 569487977 /nfs/dbraw/zinc/48/79/77/569487977.db2.gz AXTRLTUNCLTTGE-HMMYKYKNSA-N 0 0 425.469 4.546 50 5 IJBARN COc1ccccc1-c1nc2c(c3nc4ccccc4n31)c(=O)c(C)nn2-c1ccccc1 ZINC000009002152 569496040 /nfs/dbraw/zinc/49/60/40/569496040.db2.gz KHEQDZNLZBSMME-UHFFFAOYSA-N 0 0 433.471 4.566 50 5 IJBARN COc1cc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C)cc1[N+](=O)[O-] ZINC000009096939 569501451 /nfs/dbraw/zinc/50/14/51/569501451.db2.gz KILYSIUJGRBPTN-UHFFFAOYSA-N 0 0 446.887 4.559 50 5 IJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000009125155 569504588 /nfs/dbraw/zinc/50/45/88/569504588.db2.gz PBRYMMSESQMHDA-UHFFFAOYSA-N 0 0 445.504 4.718 50 5 IJBARN Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C ZINC000009127079 569505126 /nfs/dbraw/zinc/50/51/26/569505126.db2.gz KAUQNLLENHPPTA-ZDUSSCGKSA-N 0 0 429.527 4.926 50 5 IJBARN C[C@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009127692 569505268 /nfs/dbraw/zinc/50/52/68/569505268.db2.gz DYIHZDKIJDWWRE-NSHDSACASA-N 0 0 431.857 4.556 50 5 IJBARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009319560 569522450 /nfs/dbraw/zinc/52/24/50/569522450.db2.gz RSBJEZXJRKBQLG-VPBXCIAMSA-N 0 0 426.472 4.591 50 5 IJBARN NC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)CCCCC2 ZINC000009404732 569529694 /nfs/dbraw/zinc/52/96/94/569529694.db2.gz BIFWOAHEUAQFQF-UHFFFAOYSA-N 0 0 432.501 4.628 50 5 IJBARN CC[C@@H](C)NC(=O)CSc1nc2ccc(Br)cc2c2nc3ccccc3n21 ZINC000009473211 569539040 /nfs/dbraw/zinc/53/90/40/569539040.db2.gz GHWWMEVJZQFABI-GFCCVEGCSA-N 0 0 443.370 4.805 50 5 IJBARN Cc1c2ccccc2oc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009544822 569546047 /nfs/dbraw/zinc/54/60/47/569546047.db2.gz CIPQETSZYKDDFT-LLVKDONJSA-N 0 0 436.342 4.852 50 5 IJBARN Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])s2)c1C ZINC000009912395 569573276 /nfs/dbraw/zinc/57/32/76/569573276.db2.gz IMHOXSRSZPIWOC-UHFFFAOYSA-N 0 0 433.490 4.677 50 5 IJBARN O=C(COc1ccccc1[N+](=O)[O-])N1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000010235596 569579704 /nfs/dbraw/zinc/57/97/04/569579704.db2.gz UATJJTUNWVJIDJ-UHFFFAOYSA-N 0 0 431.901 4.643 50 5 IJBARN O=C(NC(=S)Nc1nc(-c2cccc3ccccc32)cs1)c1ccccc1[N+](=O)[O-] ZINC000009014147 569583593 /nfs/dbraw/zinc/58/35/93/569583593.db2.gz FZVHLFSWMWQPON-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCOc1nonc1-c1ccccc1 ZINC000008383366 132281080 /nfs/dbraw/zinc/28/10/80/132281080.db2.gz IENMANSIXAQUSC-UHFFFAOYSA-N 0 0 426.498 4.806 50 5 IJBARN Cc1ccc(C)c(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c1 ZINC000010272573 132335296 /nfs/dbraw/zinc/33/52/96/132335296.db2.gz BAPSJIGJUYCOIN-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(CC)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000016162145 520918699 /nfs/dbraw/zinc/91/86/99/520918699.db2.gz NMFQHNRMRSPVEB-UHFFFAOYSA-N 0 0 431.452 4.542 50 5 IJBARN CCOc1ccc(NC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000012137689 521119112 /nfs/dbraw/zinc/11/91/12/521119112.db2.gz UFVYRCFKUJJAMS-INIZCTEOSA-N 0 0 449.463 4.652 50 5 IJBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000016695834 521449212 /nfs/dbraw/zinc/44/92/12/521449212.db2.gz LAXGRBUGAQQFBN-ZHACJKMWSA-N 0 0 441.447 4.585 50 5 IJBARN COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc([N+](=O)[O-])cc4)sc3n2)cc1OC ZINC000012250934 523135990 /nfs/dbraw/zinc/13/59/90/523135990.db2.gz YIKXUDGDFHFMFJ-UHFFFAOYSA-N 0 0 435.461 4.702 50 5 IJBARN Cc1cc(Cl)cc(C)c1OCC(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012886362 524860121 /nfs/dbraw/zinc/86/01/21/524860121.db2.gz GUOCCTXMXZMYQN-CYBMUJFWSA-N 0 0 431.832 4.598 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C ZINC000012749542 525470166 /nfs/dbraw/zinc/47/01/66/525470166.db2.gz WFWOMEVCXUKQQA-UHFFFAOYSA-N 0 0 433.873 4.853 50 5 IJBARN Cc1ccc2cc(CN(C(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C)c(=O)[nH]c2c1 ZINC000017163130 526228858 /nfs/dbraw/zinc/22/88/58/526228858.db2.gz AXRYCNYPEAZKIR-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907855 526493792 /nfs/dbraw/zinc/49/37/92/526493792.db2.gz IEUWQYANGGXDPK-FQEVSTJZSA-N 0 0 441.940 4.839 50 5 IJBARN O=C(c1ccc(Cl)cc1)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000021106187 526678633 /nfs/dbraw/zinc/67/86/33/526678633.db2.gz XQJIXZBBBDAXIN-UHFFFAOYSA-N 0 0 425.824 4.925 50 5 IJBARN O=C(NCc1ccccc1)C1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012609878 526732149 /nfs/dbraw/zinc/73/21/49/526732149.db2.gz CQFCQCPSSHXNIM-UHFFFAOYSA-N 0 0 441.837 4.800 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000041091664 527131365 /nfs/dbraw/zinc/13/13/65/527131365.db2.gz KKUKASSYVFXVAZ-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN O=C(Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012226056 527232335 /nfs/dbraw/zinc/23/23/35/527232335.db2.gz KRKFWSOEPTVBPL-UHFFFAOYSA-N 0 0 427.766 4.868 50 5 IJBARN O=[N+]([O-])c1ccc(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 ZINC000021117679 527354335 /nfs/dbraw/zinc/35/43/35/527354335.db2.gz BHKQMTXPOWTDSR-UHFFFAOYSA-N 0 0 439.518 4.593 50 5 IJBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000012561650 527379459 /nfs/dbraw/zinc/37/94/59/527379459.db2.gz SAECPGVEFLJJHH-HYBUGGRVSA-N 0 0 429.432 4.608 50 5 IJBARN Cn1nc(C(C)(C)C)c2c1-c1ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc1C2=O ZINC000033808223 527548281 /nfs/dbraw/zinc/54/82/81/527548281.db2.gz JDQCZLQIYYILAO-UHFFFAOYSA-N 0 0 438.871 4.743 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020477489 527627727 /nfs/dbraw/zinc/62/77/27/527627727.db2.gz KVOXNIUSFWWMFM-CCEZHUSRSA-N 0 0 427.504 4.542 50 5 IJBARN COc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-] ZINC000003442644 536781697 /nfs/dbraw/zinc/78/16/97/536781697.db2.gz WURGZZDWJZJQPI-UHFFFAOYSA-N 0 0 436.445 4.590 50 5 IJBARN Cc1cccc(C2=N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C(=O)O2)c1 ZINC000008396589 556163583 /nfs/dbraw/zinc/16/35/83/556163583.db2.gz HWETZXUQVKJHJV-UNOMPAQXSA-N 0 0 445.387 4.948 50 5 IJBARN Cc1sc2nc(C)nc(SCC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)c2c1C ZINC000016816310 556645068 /nfs/dbraw/zinc/64/50/68/556645068.db2.gz WVJQUJSDCURLOX-UHFFFAOYSA-N 0 0 428.539 4.596 50 5 IJBARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000032931843 556676611 /nfs/dbraw/zinc/67/66/11/556676611.db2.gz MQZXHNQXMPOVTP-IIBYNOLFSA-N 0 0 435.505 4.572 50 5 IJBARN CCc1nc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cs1 ZINC000024147843 556685125 /nfs/dbraw/zinc/68/51/25/556685125.db2.gz GRWTZIUIUKHRMV-UHFFFAOYSA-N 0 0 443.447 4.592 50 5 IJBARN COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013688804 556711088 /nfs/dbraw/zinc/71/10/88/556711088.db2.gz LSAZBLYVTJYQFP-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000011198826 556798041 /nfs/dbraw/zinc/79/80/41/556798041.db2.gz PFNPOKADZWBJEX-UHFFFAOYSA-N 0 0 437.253 4.924 50 5 IJBARN O=C(Nc1ccccc1I)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013898019 556802948 /nfs/dbraw/zinc/80/29/48/556802948.db2.gz YAUFLJFLUMUOPP-UHFFFAOYSA-N 0 0 434.189 4.712 50 5 IJBARN COC(=O)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc([N+](=O)[O-])c1 ZINC000003298182 556811207 /nfs/dbraw/zinc/81/12/07/556811207.db2.gz UXBOBYFBAYJFQK-UHFFFAOYSA-N 0 0 437.477 4.636 50 5 IJBARN Cc1ccccc1NC(=O)COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000033325028 557107234 /nfs/dbraw/zinc/10/72/34/557107234.db2.gz JTZRSHKEQFPWIZ-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN O=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccnn1Cc1ccc(Cl)cc1Cl ZINC000014900826 557119139 /nfs/dbraw/zinc/11/91/39/557119139.db2.gz WKJORCQCECCLJA-UHFFFAOYSA-N 0 0 434.283 4.587 50 5 IJBARN COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000000676221 557132071 /nfs/dbraw/zinc/13/20/71/557132071.db2.gz FBPOTXYGAHLBOQ-UHFFFAOYSA-N 0 0 430.869 4.945 50 5 IJBARN O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1cccc([N+](=O)[O-])c1 ZINC000011613703 557209804 /nfs/dbraw/zinc/20/98/04/557209804.db2.gz ZRDPBEPRSBLGBS-UHFFFAOYSA-N 0 0 442.460 4.680 50 5 IJBARN Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)N1CCCCC1 ZINC000044086856 557209862 /nfs/dbraw/zinc/20/98/62/557209862.db2.gz AMOWXGUJAXDRQR-UHFFFAOYSA-N 0 0 436.537 4.861 50 5 IJBARN Cc1oc(-c2ccccc2)nc1COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000011650125 557219741 /nfs/dbraw/zinc/21/97/41/557219741.db2.gz PLNBNOXKSUMTFY-UHFFFAOYSA-N 0 0 435.358 4.732 50 5 IJBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc(OC)cc1 ZINC000014183385 557314195 /nfs/dbraw/zinc/31/41/95/557314195.db2.gz FRKDBCBTTPNXCF-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCc4ccccc4Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000102642560 557363394 /nfs/dbraw/zinc/36/33/94/557363394.db2.gz XODOHNUJXRUERG-ZTFGCOKTSA-N 0 0 441.915 4.828 50 5 IJBARN CCOc1ccc(NC=C2c3ccccc3C(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000102942238 557413363 /nfs/dbraw/zinc/41/33/63/557413363.db2.gz SQEUSSBPVCMBIX-HMMYKYKNSA-N 0 0 429.432 4.634 50 5 IJBARN CC(C)(C)OC(=O)NC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCCC1 ZINC000024495215 557428002 /nfs/dbraw/zinc/42/80/02/557428002.db2.gz ZTIOPSHHZLGXBO-UHFFFAOYSA-N 0 0 425.913 4.596 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1 ZINC000002685930 562929768 /nfs/dbraw/zinc/92/97/68/562929768.db2.gz DMKYKEANVNWMTC-NRFANRHFSA-N 0 0 439.830 4.571 50 5 IJBARN CCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3ccncc3)no2)cc1[N+](=O)[O-] ZINC000008586782 562950173 /nfs/dbraw/zinc/95/01/73/562950173.db2.gz GRHVQKAUTFIWDB-UHFFFAOYSA-N 0 0 431.452 4.742 50 5 IJBARN O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008666236 562960443 /nfs/dbraw/zinc/96/04/43/562960443.db2.gz AWXTVMYBDNOCOU-UHFFFAOYSA-N 0 0 436.493 4.582 50 5 IJBARN COc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1[N+](=O)[O-] ZINC000001004649 568649783 /nfs/dbraw/zinc/64/97/83/568649783.db2.gz GZDCLZXEYQMZHY-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000001001106 568649835 /nfs/dbraw/zinc/64/98/35/568649835.db2.gz GYCOEWBCAZVTOA-DEOSSOPVSA-N 0 0 441.443 4.593 50 5 biogenic IJBARN CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@H](CC)C2 ZINC000001102471 568660368 /nfs/dbraw/zinc/66/03/68/568660368.db2.gz DNFSGFIOAOGVKN-AWEZNQCLSA-N 0 0 446.525 4.674 50 5 IJBARN O=C(NCc1ccco1)c1cc(Cl)cc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001140981 568660841 /nfs/dbraw/zinc/66/08/41/568660841.db2.gz DFQULGJYOCGHLM-UHFFFAOYSA-N 0 0 434.235 4.677 50 5 IJBARN COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001148839 568661004 /nfs/dbraw/zinc/66/10/04/568661004.db2.gz MFACRPCIZHOHFR-UHFFFAOYSA-N 0 0 425.828 4.761 50 5 IJBARN O=C(Oc1ccc2ccccc2c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001136271 568661889 /nfs/dbraw/zinc/66/18/89/568661889.db2.gz BOSMDIZCTCCIFZ-UHFFFAOYSA-N 0 0 433.441 4.800 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-] ZINC000001171034 568732315 /nfs/dbraw/zinc/73/23/15/568732315.db2.gz YDDKYDGFRPTIRQ-UHFFFAOYSA-N 0 0 448.504 4.591 50 5 IJBARN COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)cc1[N+](=O)[O-] ZINC000001182327 568736006 /nfs/dbraw/zinc/73/60/06/568736006.db2.gz NDWHQMLCVFJIQF-UHFFFAOYSA-N 0 0 446.415 4.638 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1 ZINC000001209627 568737158 /nfs/dbraw/zinc/73/71/58/568737158.db2.gz GKTAYEFAXWUMIL-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000001432721 568795452 /nfs/dbraw/zinc/79/54/52/568795452.db2.gz WKTKUARNPJWNDX-XMMPIXPASA-N 0 0 427.460 4.873 50 5 IJBARN O=C1N[C@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947372 568859273 /nfs/dbraw/zinc/85/92/73/568859273.db2.gz OAXGUCMUDYFMLK-YUQDSPFASA-N 0 0 446.532 4.984 50 5 IJBARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21 ZINC000016213913 568872874 /nfs/dbraw/zinc/87/28/74/568872874.db2.gz ZZCVBNLMAHELCJ-YPKPFQOOSA-N 0 0 436.431 4.546 50 5 IJBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000016227007 568873460 /nfs/dbraw/zinc/87/34/60/568873460.db2.gz FSMZNBIMLTUXDX-UHFFFAOYSA-N 0 0 435.461 4.898 50 5 IJBARN O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001840617 568916572 /nfs/dbraw/zinc/91/65/72/568916572.db2.gz PGWMBDJIBAGZOY-UHFFFAOYSA-N 0 0 438.417 4.694 50 5 IJBARN O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1 ZINC000016573609 568922340 /nfs/dbraw/zinc/92/23/40/568922340.db2.gz XKMOQDMZLOKXQI-UHFFFAOYSA-N 0 0 434.402 4.656 50 5 IJBARN COc1cccc(NC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)c1 ZINC000008792205 568927183 /nfs/dbraw/zinc/92/71/83/568927183.db2.gz IXNNKYWQLPMCPG-UHFFFAOYSA-N 0 0 449.466 4.618 50 5 biogenic IJBARN COc1cccc([C@H](C)N(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247810 568981462 /nfs/dbraw/zinc/98/14/62/568981462.db2.gz AOEZMVPGHUGLEE-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247721 568982438 /nfs/dbraw/zinc/98/24/38/568982438.db2.gz QMGKDNDFDGBEEC-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN O=C(c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCC(=O)[C@H]2CCCC[C@H]21 ZINC000036611225 569123527 /nfs/dbraw/zinc/12/35/27/569123527.db2.gz CYZUYGNTKLBRLG-RBUKOAKNSA-N 0 0 442.899 4.801 50 5 IJBARN CC[C@H](C)c1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619120 569124658 /nfs/dbraw/zinc/12/46/58/569124658.db2.gz FUFNLYARMARKCG-HOTGVXAUSA-N 0 0 444.495 4.704 50 5 IJBARN CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619117 569124735 /nfs/dbraw/zinc/12/47/35/569124735.db2.gz FUFNLYARMARKCG-HZPDHXFCSA-N 0 0 444.495 4.704 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060323 569152597 /nfs/dbraw/zinc/15/25/97/569152597.db2.gz SLGNPWHSIIKNRG-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN COc1ccc(CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)cc1 ZINC000017129525 569174394 /nfs/dbraw/zinc/17/43/94/569174394.db2.gz IFSMIWXWYIUMFJ-UHFFFAOYSA-N 0 0 442.855 4.988 50 5 IJBARN CCOc1nc(-c2ccc(C)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385393 569192381 /nfs/dbraw/zinc/19/23/81/569192381.db2.gz IPQLFOCHTKXOPO-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN CC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)cc1 ZINC000037398071 569193967 /nfs/dbraw/zinc/19/39/67/569193967.db2.gz LJEXCHNIXQQYSN-OAHLLOKOSA-N 0 0 439.541 4.694 50 5 IJBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(C)cc2)c1Oc1ccccc1[N+](=O)[O-] ZINC000037421839 569195531 /nfs/dbraw/zinc/19/55/31/569195531.db2.gz MHCDZDJZRMISKC-UHFFFAOYSA-N 0 0 443.463 4.515 50 5 IJBARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(F)cc2)CC(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000037575656 569201503 /nfs/dbraw/zinc/20/15/03/569201503.db2.gz DTHZWAVGWVANOI-NRFANRHFSA-N 0 0 440.471 4.723 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000027468419 569215210 /nfs/dbraw/zinc/21/52/10/569215210.db2.gz SDKJOKSBCPKKCP-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2Cl)c1 ZINC000027521836 569218523 /nfs/dbraw/zinc/21/85/23/569218523.db2.gz HCVQHQMERDJYMF-STZFKDTASA-N 0 0 435.867 4.966 50 5 IJBARN COc1ccc2cc(-c3c4cnn(C)c4nc4c5ccc(O)c(C)c5oc43)c(=O)[nH]c2c1 ZINC000253623658 569284415 /nfs/dbraw/zinc/28/44/15/569284415.db2.gz DKANNHOHHRNJGT-UHFFFAOYSA-N 0 0 426.432 4.811 50 5 biogenic IJBARN CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000008853773 569291227 /nfs/dbraw/zinc/29/12/27/569291227.db2.gz ORLTUQWIKCWLNO-NFJKTXFASA-N 0 0 444.874 4.819 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002400793 569299560 /nfs/dbraw/zinc/29/95/60/569299560.db2.gz PBUKGIKRMDNIOM-UHFFFAOYSA-N 0 0 427.508 4.647 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c([N+](=O)[O-])c2)c1=O ZINC000002404427 569300016 /nfs/dbraw/zinc/30/00/16/569300016.db2.gz NTZGNENQBYWQER-LBPRGKRZSA-N 0 0 446.442 4.610 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000002434315 569303663 /nfs/dbraw/zinc/30/36/63/569303663.db2.gz SYRFREQCVSOMBF-UHFFFAOYSA-N 0 0 427.508 4.728 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 ZINC000225518782 569305570 /nfs/dbraw/zinc/30/55/70/569305570.db2.gz QQGABZXWRHVLEH-KRWDZBQOSA-N 0 0 440.799 4.741 50 5 IJBARN Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)cc1[N+](=O)[O-] ZINC000013002516 569306117 /nfs/dbraw/zinc/30/61/17/569306117.db2.gz IFVFHJWZMAYYRK-UHFFFAOYSA-N 0 0 425.876 4.794 50 5 IJBARN Cc1cccc([N+](=O)[O-])c1NC(=O)c1ccc(C(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1 ZINC000013305416 569312793 /nfs/dbraw/zinc/31/27/93/569312793.db2.gz DHDLNRVNINVEDY-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN Cc1c(Cl)cc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000019684372 569326368 /nfs/dbraw/zinc/32/63/68/569326368.db2.gz MZPZOITYKWMECB-HNNXBMFYSA-N 0 0 437.930 4.692 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc(Cl)c1 ZINC000095470822 569371900 /nfs/dbraw/zinc/37/19/00/569371900.db2.gz JXIBTPWJYVONSO-UHFFFAOYSA-N 0 0 431.629 4.965 50 5 IJBARN CC[C@H](C)[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275959 569388430 /nfs/dbraw/zinc/38/84/30/569388430.db2.gz IMJUSCLTZCLUGM-DJJJIMSYSA-N 0 0 444.875 4.581 50 5 IJBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)cc1 ZINC000028312878 569409803 /nfs/dbraw/zinc/40/98/03/569409803.db2.gz TZGRBCVJLOPBRR-KGENOOAVSA-N 0 0 435.867 4.966 50 5 IJBARN C[C@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002616945 569410246 /nfs/dbraw/zinc/41/02/46/569410246.db2.gz GQLLBVRWDVFHCU-NSHDSACASA-N 0 0 449.945 4.831 50 5 IJBARN Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000002629654 569412067 /nfs/dbraw/zinc/41/20/67/569412067.db2.gz INNBGWQKDCFQEK-UHFFFAOYSA-N 0 0 431.404 4.507 50 5 IJBARN Cn1cnnc1Sc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1[N+](=O)[O-] ZINC000002661284 569416101 /nfs/dbraw/zinc/41/61/01/569416101.db2.gz AAMFATWXUKFFJA-UHFFFAOYSA-N 0 0 447.476 4.919 50 5 IJBARN CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccs1 ZINC000002662572 569416282 /nfs/dbraw/zinc/41/62/82/569416282.db2.gz BBNRFZJQYHUXAU-SNVBAGLBSA-N 0 0 437.934 4.707 50 5 IJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000002685923 569416725 /nfs/dbraw/zinc/41/67/25/569416725.db2.gz WGLVCXLGPACDPA-QFIPXVFZSA-N 0 0 435.867 4.741 50 5 IJBARN O=[N+]([O-])c1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)o1 ZINC000002797556 569422186 /nfs/dbraw/zinc/42/21/86/569422186.db2.gz KKXNFZJEEPYFQH-UHFFFAOYSA-N 0 0 447.476 4.965 50 5 IJBARN Cc1cccc(C2=N/C(=C/c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)C(=O)O2)c1 ZINC000002821964 569423096 /nfs/dbraw/zinc/42/30/96/569423096.db2.gz JPDAMRUFZFFQJL-FYJGNVAPSA-N 0 0 432.407 4.966 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(C(C)(C)C)cc1Br ZINC000002848143 569423420 /nfs/dbraw/zinc/42/34/20/569423420.db2.gz SIUZTKHAGKLSDX-UHFFFAOYSA-N 0 0 437.290 4.681 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)cc1 ZINC000002879708 569423839 /nfs/dbraw/zinc/42/38/39/569423839.db2.gz JABJAGLQLFVFMF-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN Cc1cc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)n1CCc1ccccc1 ZINC000003347790 569447233 /nfs/dbraw/zinc/44/72/33/569447233.db2.gz RNCUJILBKASELI-UHFFFAOYSA-N 0 0 440.883 4.949 50 5 IJBARN CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1 ZINC000003400213 569449590 /nfs/dbraw/zinc/44/95/90/569449590.db2.gz NJSBCOXLQNEBBY-AWEZNQCLSA-N 0 0 439.493 4.773 50 5 IJBARN Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 ZINC000058582584 569456408 /nfs/dbraw/zinc/45/64/08/569456408.db2.gz BMLSCLQPGSKFEC-UHFFFAOYSA-N 0 0 438.793 4.942 50 5 IJBARN O=C(N=S1CCN(c2sccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)cc1Cl ZINC000008648433 569469550 /nfs/dbraw/zinc/46/95/50/569469550.db2.gz AJYZCZNLFPBCGN-UHFFFAOYSA-N 0 0 433.342 4.817 50 5 IJBARN COCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008739779 569472498 /nfs/dbraw/zinc/47/24/98/569472498.db2.gz ZNFLUMNWNJEJHS-UHFFFAOYSA-N 0 0 447.495 4.845 50 5 IJBARN O=C1C[C@@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000008739554 569472499 /nfs/dbraw/zinc/47/24/99/569472499.db2.gz WOHVOOVYGXTEPL-NRFANRHFSA-N 0 0 425.444 4.645 50 5 IJBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000008868051 569480329 /nfs/dbraw/zinc/48/03/29/569480329.db2.gz YMNPZBPECWCFSS-UHFFFAOYSA-N 0 0 442.537 4.882 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009046882 569498413 /nfs/dbraw/zinc/49/84/13/569498413.db2.gz SBXUCIUHBBPSOI-XUZZJYLKSA-N 0 0 431.448 4.854 50 5 IJBARN CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)o2)cc1 ZINC000009111679 569502328 /nfs/dbraw/zinc/50/23/28/569502328.db2.gz FWKMCGFAHSBGSJ-UHFFFAOYSA-N 0 0 426.498 4.774 50 5 IJBARN CN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000009246799 569515471 /nfs/dbraw/zinc/51/54/71/569515471.db2.gz IFQNBHBBOAETHC-KGENOOAVSA-N 0 0 448.504 4.688 50 5 IJBARN Cc1ccccc1-c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1cccc(Cl)c1 ZINC000009252619 569516010 /nfs/dbraw/zinc/51/60/10/569516010.db2.gz IXJNZDQQZXSMFG-UHFFFAOYSA-N 0 0 427.891 4.866 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009300137 569520576 /nfs/dbraw/zinc/52/05/76/569520576.db2.gz GNCOKQSONDGTHH-JTHBVZDNSA-N 0 0 446.419 4.754 50 5 IJBARN Cc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)cc1C ZINC000009316543 569522228 /nfs/dbraw/zinc/52/22/28/569522228.db2.gz BRKMPBUSYYQUJO-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1cc(Br)ccc1Cl ZINC000009367645 569526526 /nfs/dbraw/zinc/52/65/26/569526526.db2.gz QRMJWOQLSSPOBZ-UHFFFAOYSA-N 0 0 439.678 4.782 50 5 IJBARN CCOC(=O)c1sc(-c2ccccc2)cc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000009498477 569541401 /nfs/dbraw/zinc/54/14/01/569541401.db2.gz HCUMEDKMYYDMMT-UHFFFAOYSA-N 0 0 447.490 4.696 50 5 IJBARN O=[N+]([O-])c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000009507203 569541962 /nfs/dbraw/zinc/54/19/62/569541962.db2.gz ZEUYXJMWBOPGOY-UHFFFAOYSA-N 0 0 441.292 4.886 50 5 IJBARN CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000009829708 569570138 /nfs/dbraw/zinc/57/01/38/569570138.db2.gz AUGCUUUXORTCJC-UHFFFAOYSA-N 0 0 434.477 4.845 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(Nc2cccc(C)c2)s1 ZINC000010022451 569577263 /nfs/dbraw/zinc/57/72/63/569577263.db2.gz VODUTWUZZOMWAT-LBPRGKRZSA-N 0 0 445.526 4.626 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000010186529 569578388 /nfs/dbraw/zinc/57/83/88/569578388.db2.gz HYXCSBHCAMWFCU-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000010187565 569578595 /nfs/dbraw/zinc/57/85/95/569578595.db2.gz BTPZFQBISAVDAJ-UHFFFAOYSA-N 0 0 434.477 4.845 50 5 IJBARN Cc1nn(Cc2cccc(C(=O)NCc3c[nH]c4ccc(Cl)cc34)c2)c(C)c1[N+](=O)[O-] ZINC000000653387 193873492 /nfs/dbraw/zinc/87/34/92/193873492.db2.gz PRVQUCKHKVASKZ-UHFFFAOYSA-N 0 0 437.887 4.521 50 5 IJBARN CCO[P@@]1(=O)C2=C(OCC2)N(c2ccccc2)N=C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002236394 132249734 /nfs/dbraw/zinc/24/97/34/132249734.db2.gz YQTJMIRZOCKJCH-PMERELPUSA-N 0 0 427.353 4.515 50 5 IJBARN CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009007761 132300437 /nfs/dbraw/zinc/30/04/37/132300437.db2.gz MPCWEOFKEKKGAH-UHFFFAOYSA-N 0 0 440.588 4.526 50 5 IJBARN O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009601734 132323073 /nfs/dbraw/zinc/32/30/73/132323073.db2.gz FPFPABVBJFJLAB-SDNWHVSQSA-N 0 0 442.519 4.569 50 5 IJBARN CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OC ZINC000012764735 520786619 /nfs/dbraw/zinc/78/66/19/520786619.db2.gz WAEVUSSUDMBJNV-CQSZACIVSA-N 0 0 441.509 4.632 50 5 IJBARN CCC[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)OCC ZINC000035848101 521197578 /nfs/dbraw/zinc/19/75/78/521197578.db2.gz SFPXRBVSDYAVJE-SFHVURJKSA-N 0 0 426.498 4.666 50 5 IJBARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 ZINC000015972905 522511855 /nfs/dbraw/zinc/51/18/55/522511855.db2.gz JGFYJQXDUPSDIH-UHFFFAOYSA-N 0 0 439.468 4.596 50 5 IJBARN Cc1cccc(-c2noc([C@@H](Cc3ccccc3)NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000035845228 524133527 /nfs/dbraw/zinc/13/35/27/524133527.db2.gz SEIRCQWZKLJCHL-OAQYLSRUSA-N 0 0 428.448 4.667 50 5 IJBARN Cc1ccc(CN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012564385 524363725 /nfs/dbraw/zinc/36/37/25/524363725.db2.gz BKOKWEFQAUTCNE-UHFFFAOYSA-N 0 0 435.446 4.797 50 5 IJBARN COc1ccccc1N1C(=O)CS[C@H]1c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035925123 524535902 /nfs/dbraw/zinc/53/59/02/524535902.db2.gz JMPOURMMASEWKO-QHCPKHFHSA-N 0 0 449.488 4.634 50 5 IJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCc4cccc(Cl)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739717 524623635 /nfs/dbraw/zinc/62/36/35/524623635.db2.gz LBMLBTHEZYCUIN-JEBQAFNWSA-N 0 0 427.888 4.786 50 5 IJBARN CSc1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000012628356 525967154 /nfs/dbraw/zinc/96/71/54/525967154.db2.gz JDCYGZYHCDTQND-IBGZPJMESA-N 0 0 446.532 4.917 50 5 IJBARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000032931847 525990955 /nfs/dbraw/zinc/99/09/55/525990955.db2.gz MQZXHNQXMPOVTP-IERDGZPVSA-N 0 0 435.505 4.572 50 5 IJBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000002685922 526078263 /nfs/dbraw/zinc/07/82/63/526078263.db2.gz WGLVCXLGPACDPA-JOCHJYFZSA-N 0 0 435.867 4.741 50 5 IJBARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)n1C(c1ccccc1)c1ccccc1 ZINC000022714872 526217609 /nfs/dbraw/zinc/21/76/09/526217609.db2.gz DANHIZGBKCRRDO-UHFFFAOYSA-N 0 0 441.487 4.695 50 5 IJBARN O=C(CCc1ccccc1)N[C@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000035537690 526609001 /nfs/dbraw/zinc/60/90/01/526609001.db2.gz WAAQJNSNDHAPSX-JOCHJYFZSA-N 0 0 442.475 4.678 50 5 IJBARN O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012924714 526814272 /nfs/dbraw/zinc/81/42/72/526814272.db2.gz OZWVKXDRQOKBNC-OAQYLSRUSA-N 0 0 427.913 4.896 50 5 IJBARN Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCc1ccccc1F ZINC000012427826 527071379 /nfs/dbraw/zinc/07/13/79/527071379.db2.gz UFRVFIRHMKZQEL-UHFFFAOYSA-N 0 0 430.508 4.763 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1cccs1 ZINC000016430573 527232982 /nfs/dbraw/zinc/23/29/82/527232982.db2.gz XIBWNMQOHKARFH-UHFFFAOYSA-N 0 0 436.493 4.761 50 5 IJBARN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000012529169 527256640 /nfs/dbraw/zinc/25/66/40/527256640.db2.gz CVGLOMRMNQBIDW-UHFFFAOYSA-N 0 0 446.872 4.693 50 5 IJBARN O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012428822 527314136 /nfs/dbraw/zinc/31/41/36/527314136.db2.gz FVNLDTHJLDHLPV-UHFFFAOYSA-N 0 0 429.436 4.651 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000001057917 527619726 /nfs/dbraw/zinc/61/97/26/527619726.db2.gz HLTDTPQRGZDIRP-SDNWHVSQSA-N 0 0 432.457 4.981 50 5 aggregator IJBARN COCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccc(C(C)(C)C)cc1 ZINC000002439037 556099600 /nfs/dbraw/zinc/09/96/00/556099600.db2.gz PKMCGEGXGOJSHN-UHFFFAOYSA-N 0 0 448.519 4.513 50 5 IJBARN CCc1cc(N[C@@H](C)c2nc(-c3ccccc3OC)no2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000072307643 556560799 /nfs/dbraw/zinc/56/07/99/556560799.db2.gz MAVQKIURHKKOAU-AWEZNQCLSA-N 0 0 446.467 4.846 50 5 IJBARN COc1ccc(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000011758406 556652691 /nfs/dbraw/zinc/65/26/91/556652691.db2.gz WOMVCWCFQKQEAY-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN COc1ccc(-c2c(C)c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3oc2=O)cc1 ZINC000011866200 556665908 /nfs/dbraw/zinc/66/59/08/556665908.db2.gz NJGVSKZMWXTTFE-UHFFFAOYSA-N 0 0 431.400 4.904 50 5 IJBARN COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013619154 556703764 /nfs/dbraw/zinc/70/37/64/556703764.db2.gz VQYAYMYBMFZTNH-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN C[C@@H](NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000002617039 556800202 /nfs/dbraw/zinc/80/02/02/556800202.db2.gz QDCUIKZTVAWBQI-MRXNPFEDSA-N 0 0 436.489 4.780 50 5 IJBARN CCOc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c([N+](=O)[O-])cc1OC ZINC000024347617 556827305 /nfs/dbraw/zinc/82/73/05/556827305.db2.gz MZXQDCXWIQBTJU-UHFFFAOYSA-N 0 0 432.436 4.593 50 5 IJBARN CCC(=O)Oc1ccccc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000013955180 556976417 /nfs/dbraw/zinc/97/64/17/556976417.db2.gz LUAZBDWMYYRXFW-UHFFFAOYSA-N 0 0 432.388 4.503 50 5 IJBARN CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000048309853 557060212 /nfs/dbraw/zinc/06/02/12/557060212.db2.gz YZBVUTJTKSPBKW-UHFFFAOYSA-N 0 0 425.382 4.632 50 5 IJBARN Cn1c(=O)c2c(nc1SCc1c[nH]c3cc([N+](=O)[O-])ccc13)sc1c2CCCC1 ZINC000000716528 557144319 /nfs/dbraw/zinc/14/43/19/557144319.db2.gz HMYLWFNRMAZPIV-UHFFFAOYSA-N 0 0 426.523 4.556 50 5 IJBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000000786417 557175327 /nfs/dbraw/zinc/17/53/27/557175327.db2.gz JUSSLERJFWVVGD-UHFFFAOYSA-N 0 0 449.282 4.950 50 5 IJBARN CC(C)NC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1 ZINC000044087368 557210296 /nfs/dbraw/zinc/21/02/96/557210296.db2.gz ZRMBCYHQQSZGIG-UHFFFAOYSA-N 0 0 430.917 4.718 50 5 IJBARN O=[N+]([O-])c1ccccc1NCCCOCCCCOCCCNc1ccccc1[N+](=O)[O-] ZINC000044124707 557218913 /nfs/dbraw/zinc/21/89/13/557218913.db2.gz ROUMSOYBORKCLI-UHFFFAOYSA-N 0 0 446.504 4.621 50 5 IJBARN COC(=O)c1cc([N+](=O)[O-])c(C(=O)OC)cc1Oc1cc(Cl)c(Cl)cc1Cl ZINC000000813254 557238032 /nfs/dbraw/zinc/23/80/32/557238032.db2.gz GUVSCRWHWMSEOA-UHFFFAOYSA-N 0 0 434.615 4.921 50 5 IJBARN Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)on1 ZINC000011008478 557242949 /nfs/dbraw/zinc/24/29/49/557242949.db2.gz JTEPLAKNVGQQBZ-GFCCVEGCSA-N 0 0 445.815 4.521 50 5 IJBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3c(C)cccc3c2=O)cc1 ZINC000101389640 557282660 /nfs/dbraw/zinc/28/26/60/557282660.db2.gz MBJHVOPQFVRHKR-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN C[C@@]1(CNC(=O)C[C@@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CCCO1 ZINC000102467919 557323521 /nfs/dbraw/zinc/32/35/21/557323521.db2.gz CTQYOMOWRAMAOC-CLOONOSVSA-N 0 0 435.524 4.868 50 5 IJBARN CN(C(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)C1CCCCC1 ZINC000000845323 557452905 /nfs/dbraw/zinc/45/29/05/557452905.db2.gz ODJMXMMZICYQJP-UHFFFAOYSA-N 0 0 447.417 4.728 50 5 IJBARN O=[N+]([O-])c1ccc(-c2cs/c(=N\Cc3cccnc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104272912 557453811 /nfs/dbraw/zinc/45/38/11/557453811.db2.gz NBTAPIQPZJYRDU-LNVKXUELSA-N 0 0 433.449 4.518 50 5 IJBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCc4cccc(Cl)c4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798201 557461959 /nfs/dbraw/zinc/46/19/59/557461959.db2.gz LBMLBTHEZYCUIN-XWIAVFTESA-N 0 0 427.888 4.786 50 5 IJBARN O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000851647 557830655 /nfs/dbraw/zinc/83/06/55/557830655.db2.gz WGIMWAMPALAGML-UHFFFAOYSA-N 0 0 426.222 4.808 50 5 IJBARN COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000002958315 562931202 /nfs/dbraw/zinc/93/12/02/562931202.db2.gz NFBJCSFAPPMPCJ-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000248245958 568634343 /nfs/dbraw/zinc/63/43/43/568634343.db2.gz MAMKIQCRECKRFS-QPPBQGQZSA-N 0 0 431.448 4.854 50 5 IJBARN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(Cl)cc1 ZINC000000976237 568647291 /nfs/dbraw/zinc/64/72/91/568647291.db2.gz WGQTZJWFJDQERP-UHFFFAOYSA-N 0 0 431.905 4.566 50 5 IJBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2C[C@H]2CCCO2)cc1 ZINC000000976411 568647542 /nfs/dbraw/zinc/64/75/42/568647542.db2.gz STJGENSOJLBYOJ-GOSISDBHSA-N 0 0 430.917 4.978 50 5 IJBARN CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001109128 568657989 /nfs/dbraw/zinc/65/79/89/568657989.db2.gz UNGBVKGHDJNZCT-UHFFFAOYSA-N 0 0 426.432 4.902 50 5 IJBARN CCOc1ccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 ZINC000001141968 568660798 /nfs/dbraw/zinc/66/07/98/568660798.db2.gz IRZROGYAGUSECK-UHFFFAOYSA-N 0 0 433.493 4.929 50 5 IJBARN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000001143157 568660854 /nfs/dbraw/zinc/66/08/54/568660854.db2.gz JWHVMOGCILGMQP-UHFFFAOYSA-N 0 0 429.476 4.753 50 5 IJBARN Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000001166892 568664371 /nfs/dbraw/zinc/66/43/71/568664371.db2.gz BLAVMFNKLNLTHG-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000001179193 568734147 /nfs/dbraw/zinc/73/41/47/568734147.db2.gz LLBVPCIOMHYZMK-UHFFFAOYSA-N 0 0 427.486 4.967 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000001181683 568735848 /nfs/dbraw/zinc/73/58/48/568735848.db2.gz KGZPDJULIGJAQD-MDWZMJQESA-N 0 0 444.472 4.929 50 5 IJBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001188787 568736031 /nfs/dbraw/zinc/73/60/31/568736031.db2.gz IKDARENWRFWSMQ-UHFFFAOYSA-N 0 0 425.238 4.841 50 5 IJBARN COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000025581570 568736429 /nfs/dbraw/zinc/73/64/29/568736429.db2.gz MAMKIQCRECKRFS-ZJSXRUAMSA-N 0 0 431.448 4.854 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000019161503 568753908 /nfs/dbraw/zinc/75/39/08/568753908.db2.gz NDNAMKJVCXIXJA-UHFFFAOYSA-N 0 0 428.798 4.517 50 5 IJBARN COc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000015838164 568844294 /nfs/dbraw/zinc/84/42/94/568844294.db2.gz CUIBQHQDSVFRKB-UHFFFAOYSA-N 0 0 426.432 4.980 50 5 IJBARN CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000006142740 568845455 /nfs/dbraw/zinc/84/54/55/568845455.db2.gz BIPWNJYWYFHMFR-UHFFFAOYSA-N 0 0 446.481 4.716 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2cccc(F)c2)cc([N+](=O)[O-])c1 ZINC000006143786 568845851 /nfs/dbraw/zinc/84/58/51/568845851.db2.gz WOQKPSGNZRNFMS-UHFFFAOYSA-N 0 0 430.355 4.591 50 5 IJBARN Cc1cc2nnc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2c2ccccc12 ZINC000016097220 568870281 /nfs/dbraw/zinc/87/02/81/568870281.db2.gz HLMIQINTKXAETA-LBPRGKRZSA-N 0 0 441.900 4.872 50 5 IJBARN CC(C)CCC[C@H](C)NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026182155 568872087 /nfs/dbraw/zinc/87/20/87/568872087.db2.gz DMNLGVSQFBTRBG-HNNXBMFYSA-N 0 0 430.471 4.660 50 5 IJBARN COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c([N+](=O)[O-])c1 ZINC000016215642 568872912 /nfs/dbraw/zinc/87/29/12/568872912.db2.gz RIUXWOATTXRDKA-UHFFFAOYSA-N 0 0 431.242 4.780 50 5 IJBARN Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016284422 568875339 /nfs/dbraw/zinc/87/53/39/568875339.db2.gz XTISCHRDALRDIY-UHFFFAOYSA-N 0 0 425.807 4.682 50 5 IJBARN Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1 ZINC000006246591 568880836 /nfs/dbraw/zinc/88/08/36/568880836.db2.gz IVZNBAYWOVBYOV-UHFFFAOYSA-N 0 0 445.504 4.882 50 5 IJBARN COC(=O)c1ccc(COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1 ZINC000008792412 568927274 /nfs/dbraw/zinc/92/72/74/568927274.db2.gz ZODIGRKFMHAYJS-UHFFFAOYSA-N 0 0 434.451 4.958 50 5 biogenic IJBARN COc1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247472 568982306 /nfs/dbraw/zinc/98/23/06/568982306.db2.gz GGDRDJLHPBZFGZ-UHFFFAOYSA-N 0 0 432.885 4.652 50 5 IJBARN COc1cccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247741 568982389 /nfs/dbraw/zinc/98/23/89/568982389.db2.gz YFIFIDMRVOOJCE-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)c1 ZINC000169811130 569109588 /nfs/dbraw/zinc/10/95/88/569109588.db2.gz VAMNWUFDCBOFNZ-UHFFFAOYSA-N 0 0 430.404 4.581 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239306173 569138773 /nfs/dbraw/zinc/13/87/73/569138773.db2.gz GNCOKQSONDGTHH-GMAHTHKFSA-N 0 0 446.419 4.754 50 5 IJBARN Cc1csc(Sc2ccc(C(=O)N3CCC[C@H]3c3ccccn3)cc2[N+](=O)[O-])n1 ZINC000065514262 569138945 /nfs/dbraw/zinc/13/89/45/569138945.db2.gz NOUGXQAQBSQJBW-INIZCTEOSA-N 0 0 426.523 4.883 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239403355 569139068 /nfs/dbraw/zinc/13/90/68/569139068.db2.gz RVTLAANSORGHHA-RDPSFJRHSA-N 0 0 431.448 4.854 50 5 IJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000016732738 569160504 /nfs/dbraw/zinc/16/05/04/569160504.db2.gz PJJUAUMZSXDGSH-YVLHZVERSA-N 0 0 438.490 4.785 50 5 IJBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016899411 569165857 /nfs/dbraw/zinc/16/58/57/569165857.db2.gz IVWQPRDMIXCHPL-CQSZACIVSA-N 0 0 445.806 4.709 50 5 IJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 ZINC000017101493 569173409 /nfs/dbraw/zinc/17/34/09/569173409.db2.gz NREGKOVGZOJEGN-MOPGFXCFSA-N 0 0 437.525 4.517 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 ZINC000017101505 569173539 /nfs/dbraw/zinc/17/35/39/569173539.db2.gz CXFVNHBYFKCZGL-RBUKOAKNSA-N 0 0 437.525 4.517 50 5 IJBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)CC(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000037574959 569201305 /nfs/dbraw/zinc/20/13/05/569201305.db2.gz FJRKXSSNXLTHHR-FQEVSTJZSA-N 0 0 442.899 4.990 50 5 IJBARN Cc1cccc(CN2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C(C(=O)OCC(C)C)=C2C)c1 ZINC000037576821 569201452 /nfs/dbraw/zinc/20/14/52/569201452.db2.gz IVHHXHZIDMQQTQ-QFIPXVFZSA-N 0 0 436.508 4.893 50 5 IJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)cc1 ZINC000002251860 569214137 /nfs/dbraw/zinc/21/41/37/569214137.db2.gz IZSJEDCOSOFCRD-UHFFFAOYSA-N 0 0 441.535 4.510 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002257556 569215309 /nfs/dbraw/zinc/21/53/09/569215309.db2.gz KOXNZCWAOVOWEK-UHFFFAOYSA-N 0 0 447.498 4.649 50 5 IJBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3cccc(C)c3)c2=O)cc1 ZINC000002253268 569216574 /nfs/dbraw/zinc/21/65/74/569216574.db2.gz VXRBTGMMOABCKT-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN O=C(Nc1cccc(F)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000027521560 569218251 /nfs/dbraw/zinc/21/82/51/569218251.db2.gz RLDABBJQTLKQGJ-UDWIEESQSA-N 0 0 439.830 4.797 50 5 IJBARN C[C@@H](c1ccccc1)n1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccccc1F ZINC000002338981 569274928 /nfs/dbraw/zinc/27/49/28/569274928.db2.gz BNAQUVCHHUCGMD-INIZCTEOSA-N 0 0 425.463 4.664 50 5 IJBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2cc(C)cc(C)c2)cc1 ZINC000002363573 569287811 /nfs/dbraw/zinc/28/78/11/569287811.db2.gz SINIILNHNQXZAB-UHFFFAOYSA-N 0 0 437.499 4.530 50 5 IJBARN COc1ccccc1-n1cnc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002377065 569289445 /nfs/dbraw/zinc/28/94/45/569289445.db2.gz JHBSCDLHOHXDBR-UHFFFAOYSA-N 0 0 447.498 4.898 50 5 IJBARN COc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1 ZINC000009171510 569294080 /nfs/dbraw/zinc/29/40/80/569294080.db2.gz CWMFAMKGUPTUDY-UHFFFAOYSA-N 0 0 431.857 4.823 50 5 IJBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1C ZINC000009258958 569294831 /nfs/dbraw/zinc/29/48/31/569294831.db2.gz ZUNMEZCQHZAWEA-RQZCQDPDSA-N 0 0 445.884 4.540 50 5 IJBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009290976 569295105 /nfs/dbraw/zinc/29/51/05/569295105.db2.gz GETPTLFRXMZACI-UHFFFAOYSA-N 0 0 431.477 4.573 50 5 IJBARN O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2 ZINC000009363820 569295856 /nfs/dbraw/zinc/29/58/56/569295856.db2.gz GJJKIWAXKYHLLV-UHFFFAOYSA-N 0 0 436.298 4.909 50 5 IJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000009959167 569298707 /nfs/dbraw/zinc/29/87/07/569298707.db2.gz AWHDDVILOJXWHW-QHHAFSJGSA-N 0 0 439.729 4.992 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c1=O ZINC000002415767 569301386 /nfs/dbraw/zinc/30/13/86/569301386.db2.gz RKMIXTYSGPGPCX-CQSZACIVSA-N 0 0 443.507 4.580 50 5 IJBARN CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)[C@@H]1CCc2ccccc21 ZINC000027821644 569301445 /nfs/dbraw/zinc/30/14/45/569301445.db2.gz FXDIFUGPMZYFFL-LJQANCHMSA-N 0 0 447.457 4.976 50 5 IJBARN Cc1ccc(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000013135035 569311395 /nfs/dbraw/zinc/31/13/95/569311395.db2.gz OVRGUELEMCLRIR-UHFFFAOYSA-N 0 0 445.522 4.567 50 5 IJBARN C[C@H](C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)n1nc(C(F)F)cc1C(F)F ZINC000019631141 569324046 /nfs/dbraw/zinc/32/40/46/569324046.db2.gz UKMJMKCRGVLQQE-SSDOTTSWSA-N 0 0 440.300 4.510 50 5 IJBARN CCCCCCSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(C)=N2 ZINC000020135800 569335702 /nfs/dbraw/zinc/33/57/02/569335702.db2.gz YYTNXKMHUADSHS-GOSISDBHSA-N 0 0 445.545 4.711 50 5 IJBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc[nH]c3=O)c12 ZINC000095480602 569373944 /nfs/dbraw/zinc/37/39/44/569373944.db2.gz KYRWHRVSBIDOTA-UHFFFAOYSA-N 0 0 430.464 4.580 50 5 IJBARN CC(C)c1ccc(-c2nn3c(CN4CCCCCC4)nc4ccccc4c3nc2=O)cc1 ZINC000095944233 569375715 /nfs/dbraw/zinc/37/57/15/569375715.db2.gz ZYUHYWFWSOAKAO-UHFFFAOYSA-N 0 0 427.552 4.804 50 5 IJBARN Cc1cccc(-c2noc(CCN(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000096293301 569391582 /nfs/dbraw/zinc/39/15/82/569391582.db2.gz LGXCESKHDFNUPC-UHFFFAOYSA-N 0 0 442.475 4.838 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000002462580 569403681 /nfs/dbraw/zinc/40/36/81/569403681.db2.gz PCAIBVHXWRZHFH-YPMLDQLKSA-N 0 0 429.498 4.965 50 5 IJBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cccc(Br)c1 ZINC000002483537 569404977 /nfs/dbraw/zinc/40/49/77/569404977.db2.gz PHVMPRPGJZAMSY-UHFFFAOYSA-N 0 0 445.298 4.542 50 5 IJBARN O=[N+]([O-])c1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000002483808 569405055 /nfs/dbraw/zinc/40/50/55/569405055.db2.gz YVIJKFVDRBZLBN-NRFANRHFSA-N 0 0 426.519 4.698 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 ZINC000002502532 569406063 /nfs/dbraw/zinc/40/60/63/569406063.db2.gz OJGVAUZCUVHLRE-HXUWFJFHSA-N 0 0 429.885 4.563 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 ZINC000002502531 569406075 /nfs/dbraw/zinc/40/60/75/569406075.db2.gz OJGVAUZCUVHLRE-FQEVSTJZSA-N 0 0 429.885 4.563 50 5 IJBARN COc1cc(C2SCCS2)cc([N+](=O)[O-])c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000002534615 569408305 /nfs/dbraw/zinc/40/83/05/569408305.db2.gz AFAPSQNNTIRIJC-UHFFFAOYSA-N 0 0 447.943 4.503 50 5 IJBARN Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000002618164 569410475 /nfs/dbraw/zinc/41/04/75/569410475.db2.gz LDBLWEOCBKZPKD-UHFFFAOYSA-N 0 0 447.472 4.975 50 5 IJBARN Cc1c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cccc1[N+](=O)[O-] ZINC000057243087 569430160 /nfs/dbraw/zinc/43/01/60/569430160.db2.gz PVAIHVYYTVJCJP-UHFFFAOYSA-N 0 0 448.498 4.617 50 5 IJBARN O=C(N[C@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000003014972 569435484 /nfs/dbraw/zinc/43/54/84/569435484.db2.gz XPXXIBAOHILXSP-CQSZACIVSA-N 0 0 446.699 4.954 50 5 IJBARN O=C(CSc1nc2ccccc2nc1Cc1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000003018039 569435506 /nfs/dbraw/zinc/43/55/06/569435506.db2.gz QALJKAMYXMCHAO-UHFFFAOYSA-N 0 0 444.516 4.537 50 5 IJBARN CCCCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000003114916 569440404 /nfs/dbraw/zinc/44/04/04/569440404.db2.gz FBLFGHMKKQMJMS-PGMHBOJBSA-N 0 0 433.464 4.542 50 5 IJBARN O=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(Cl)cc(Cl)c1 ZINC000003127593 569440546 /nfs/dbraw/zinc/44/05/46/569440546.db2.gz USUJYNAYQVYANV-UHFFFAOYSA-N 0 0 444.292 4.858 50 5 IJBARN Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cs1 ZINC000030508349 569442923 /nfs/dbraw/zinc/44/29/23/569442923.db2.gz OCTIFDRWRNVSHH-UHFFFAOYSA-N 0 0 429.885 4.648 50 5 IJBARN C[C@H](NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000003268826 569443487 /nfs/dbraw/zinc/44/34/87/569443487.db2.gz OKKRGRDFWQTWHQ-OALUTQOASA-N 0 0 443.503 4.733 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cccc(Oc2ccccc2)c1 ZINC000003393075 569449384 /nfs/dbraw/zinc/44/93/84/569449384.db2.gz MEDPDBPDQAUWGN-HNNXBMFYSA-N 0 0 436.420 4.580 50 5 IJBARN O=C(NC1CCN(c2ccccc2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000058417427 569454348 /nfs/dbraw/zinc/45/43/48/569454348.db2.gz WKYDOJOERDSZFM-UHFFFAOYSA-N 0 0 425.872 4.907 50 5 IJBARN CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1 ZINC000004017260 569458161 /nfs/dbraw/zinc/45/81/61/569458161.db2.gz NWPSGCUFHUKEFA-UHFFFAOYSA-N 0 0 444.443 4.912 50 5 IJBARN CN(C)C(=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1)N(C)C ZINC000008716689 569471012 /nfs/dbraw/zinc/47/10/12/569471012.db2.gz WHWCCIICMILNIL-UHFFFAOYSA-N 0 0 425.272 4.650 50 5 IJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OCc2ccccc2)cc1 ZINC000008721572 569471738 /nfs/dbraw/zinc/47/17/38/569471738.db2.gz YXOZNRQHNPKVCO-UHFFFAOYSA-N 0 0 425.824 4.867 50 5 IJBARN Cc1cc([C@@H](C)NC(=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1 ZINC000040074233 569486218 /nfs/dbraw/zinc/48/62/18/569486218.db2.gz MABLJRJZPFIDBT-KZULUSFZSA-N 0 0 437.949 4.558 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccccc2)cc1OC ZINC000009046586 569498357 /nfs/dbraw/zinc/49/83/57/569498357.db2.gz YEGNFTUGWCJALS-HYBUGGRVSA-N 0 0 431.448 4.854 50 5 IJBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCc4ccccc4Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343711 569504517 /nfs/dbraw/zinc/50/45/17/569504517.db2.gz XODOHNUJXRUERG-OLMNPRSZSA-N 0 0 441.915 4.828 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1cccc(Oc2ccccc2)c1 ZINC000009125009 569504532 /nfs/dbraw/zinc/50/45/32/569504532.db2.gz YSPOCWHNVKHOQG-HNNXBMFYSA-N 0 0 436.420 4.580 50 5 IJBARN COc1cc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c(C)cc1[N+](=O)[O-] ZINC000009141262 569507275 /nfs/dbraw/zinc/50/72/75/569507275.db2.gz PSJUYZZOJFRSPZ-UHFFFAOYSA-N 0 0 445.526 4.546 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1-n1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O ZINC000009272079 569517880 /nfs/dbraw/zinc/51/78/80/569517880.db2.gz VMSRLIDHSOLOIQ-UKTHLTGXSA-N 0 0 428.404 4.681 50 5 IJBARN O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284425 569519054 /nfs/dbraw/zinc/51/90/54/569519054.db2.gz QZNHFDDIVPRORN-UHFFFAOYSA-N 0 0 448.806 4.541 50 5 IJBARN COc1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000009308186 569521443 /nfs/dbraw/zinc/52/14/43/569521443.db2.gz FGTQDYZNHBYEGF-AWNIVKPZSA-N 0 0 438.443 4.954 50 5 IJBARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316847 569522303 /nfs/dbraw/zinc/52/23/03/569522303.db2.gz KICNIKOBIDCYTO-UHFFFAOYSA-N 0 0 434.839 4.566 50 5 IJBARN COc1cc(C(=O)Nc2ccc3c(c2)oc2c(Cl)cccc2c3=O)cc(OC)c1OC ZINC000009348697 569524495 /nfs/dbraw/zinc/52/44/95/569524495.db2.gz FQWCAXXILSIPTQ-UHFFFAOYSA-N 0 0 439.851 4.878 50 5 IJBARN CC[C@H](C)NC(=O)CSc1nc2ccc(Br)cc2c2nc3ccccc3n21 ZINC000009473212 569539059 /nfs/dbraw/zinc/53/90/59/569539059.db2.gz GHWWMEVJZQFABI-LBPRGKRZSA-N 0 0 443.370 4.805 50 5 IJBARN Cc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])s1 ZINC000009511992 569542868 /nfs/dbraw/zinc/54/28/68/569542868.db2.gz CFISLMHLOJVZOO-UHFFFAOYSA-N 0 0 429.527 4.846 50 5 IJBARN O=[N+]([O-])c1ncccc1OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000009633947 569554357 /nfs/dbraw/zinc/55/43/57/569554357.db2.gz JFKVPSYDILGSKI-FQEVSTJZSA-N 0 0 443.253 4.939 50 5 IJBARN C[C@H](NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1Cl ZINC000010022026 569577238 /nfs/dbraw/zinc/57/72/38/569577238.db2.gz MBSDNHLEUJTOKR-UWVGGRQHSA-N 0 0 445.686 4.978 50 5 IJBARN O=C1NC(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000009846154 193904360 /nfs/dbraw/zinc/90/43/60/193904360.db2.gz MXRXMNYBCANVDF-CIAFOILYSA-N 0 0 449.850 4.925 50 5 IJBARN O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 ZINC000008628188 132288876 /nfs/dbraw/zinc/28/88/76/132288876.db2.gz FIQVKFQGFVTHAL-UHFFFAOYSA-N 0 0 445.306 4.655 50 5 IJBARN Cc1oc(-c2cccs2)nc1COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000011221690 132337638 /nfs/dbraw/zinc/33/76/38/132337638.db2.gz GFEVBJKIORFMHP-UHFFFAOYSA-N 0 0 427.482 4.580 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000013550773 132349689 /nfs/dbraw/zinc/34/96/89/132349689.db2.gz UZPYUKFZWIIQKV-XNTDXEJSSA-N 0 0 427.460 4.840 50 5 IJBARN COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)C2)c2ccccc12 ZINC000012897857 523635197 /nfs/dbraw/zinc/63/51/97/523635197.db2.gz GUJFFICGKSICBK-QGZVFWFLSA-N 0 0 447.491 4.556 50 5 IJBARN COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1[N+](=O)[O-] ZINC000012855356 524628517 /nfs/dbraw/zinc/62/85/17/524628517.db2.gz DJUQQGUTNYCVMY-UHFFFAOYSA-N 0 0 431.242 4.780 50 5 IJBARN Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccccc2c2nc3ccccc3n21 ZINC000012628281 524905501 /nfs/dbraw/zinc/90/55/01/524905501.db2.gz CVWABZZYVRSHDW-UHFFFAOYSA-N 0 0 443.488 4.983 50 5 IJBARN Cc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000020897701 525870198 /nfs/dbraw/zinc/87/01/98/525870198.db2.gz NFHGXNQHEIVJIA-UHFFFAOYSA-N 0 0 441.491 4.947 50 5 IJBARN C[C@H](OC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000021628783 525891398 /nfs/dbraw/zinc/89/13/98/525891398.db2.gz YWKRDIDJDQMLMY-JTQLQIEISA-N 0 0 440.283 4.778 50 5 IJBARN O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000020740468 527022909 /nfs/dbraw/zinc/02/29/09/527022909.db2.gz JOPKDUSXFVMPSY-IBGZPJMESA-N 0 0 435.867 4.907 50 5 IJBARN O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012617922 527062018 /nfs/dbraw/zinc/06/20/18/527062018.db2.gz ZDGUOMXWYDRRGD-UHFFFAOYSA-N 0 0 432.505 4.918 50 5 IJBARN O=C(Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1)c1ccc([N+](=O)[O-])cc1Cl ZINC000021833658 527499877 /nfs/dbraw/zinc/49/98/77/527499877.db2.gz UHENNEZUZONGNG-UHFFFAOYSA-N 0 0 428.857 4.509 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)cc1 ZINC000002309023 555767604 /nfs/dbraw/zinc/76/76/04/555767604.db2.gz JSXRETYEFMPAKR-UHFFFAOYSA-N 0 0 447.498 4.535 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1csc(-c2ccccc2)n1 ZINC000032900204 556528866 /nfs/dbraw/zinc/52/88/66/556528866.db2.gz CICRIBLYEUTYIZ-UHFFFAOYSA-N 0 0 425.513 4.595 50 5 IJBARN O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1ccc([N+](=O)[O-])cc1 ZINC000001188786 556574464 /nfs/dbraw/zinc/57/44/64/556574464.db2.gz INYYOAPNPXNAEJ-UHFFFAOYSA-N 0 0 427.526 4.804 50 5 IJBARN COc1ccc(N([C@H](C)c2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247680 556595266 /nfs/dbraw/zinc/59/52/66/556595266.db2.gz VMUYJGUTOOVFQE-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(Cc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)cc1 ZINC000033027831 556708091 /nfs/dbraw/zinc/70/80/91/556708091.db2.gz OLYZEFURRHJTSE-UHFFFAOYSA-N 0 0 429.427 4.814 50 5 IJBARN COC(=O)c1c(NC(=S)Nc2ccc([N+](=O)[O-])cn2)sc(C)c1-c1ccccc1 ZINC000013838352 556745027 /nfs/dbraw/zinc/74/50/27/556745027.db2.gz YDONKAUQSKZOFG-UHFFFAOYSA-N 0 0 428.495 4.622 50 5 IJBARN O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc21 ZINC000013881917 556748369 /nfs/dbraw/zinc/74/83/69/556748369.db2.gz WBWKDOXDABKTRU-UHFFFAOYSA-N 0 0 428.473 4.937 50 5 IJBARN Cn1c(-c2ccccc2)nn(CN(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=S ZINC000062581123 556836988 /nfs/dbraw/zinc/83/69/88/556836988.db2.gz BCAKPODEEXJRKA-UHFFFAOYSA-N 0 0 437.447 4.548 50 5 IJBARN Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 ZINC000013946129 556974384 /nfs/dbraw/zinc/97/43/84/556974384.db2.gz VIZSJVJNWNRBHA-UHFFFAOYSA-N 0 0 434.452 4.601 50 5 IJBARN O=C(Oc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000013943433 556974388 /nfs/dbraw/zinc/97/43/88/556974388.db2.gz SEBHKVSQVHUSHV-NDENLUEZSA-N 0 0 448.818 4.812 50 5 IJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000000681626 557134045 /nfs/dbraw/zinc/13/40/45/557134045.db2.gz VBBUKZZQJHHMSU-UHFFFAOYSA-N 0 0 440.477 4.690 50 5 IJBARN COc1cc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c(OC)cc1Cl ZINC000000681607 557134378 /nfs/dbraw/zinc/13/43/78/557134378.db2.gz PODSBWODBXOYEB-UHFFFAOYSA-N 0 0 446.843 4.998 50 5 IJBARN CCCOc1ccc(/C=C\C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OC ZINC000033377991 557217988 /nfs/dbraw/zinc/21/79/88/557217988.db2.gz XMIJQJAPUQKBHX-UITAMQMPSA-N 0 0 435.274 4.807 50 5 IJBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccccc1F ZINC000014409559 557337588 /nfs/dbraw/zinc/33/75/88/557337588.db2.gz ZZYJGPHJGFPYJE-UHFFFAOYSA-N 0 0 449.467 4.712 50 5 IJBARN CC(C)C1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000072297636 557346686 /nfs/dbraw/zinc/34/66/86/557346686.db2.gz HAHMUJIEWJKYIT-UHFFFAOYSA-N 0 0 427.467 4.725 50 5 IJBARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000012062444 557525924 /nfs/dbraw/zinc/52/59/24/557525924.db2.gz RSBJEZXJRKBQLG-NDBXHCKUSA-N 0 0 426.472 4.591 50 5 IJBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccc(F)cc1 ZINC000000868991 557831975 /nfs/dbraw/zinc/83/19/75/557831975.db2.gz HPELXESKYUQJQE-UHFFFAOYSA-N 0 0 449.467 4.712 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2C2CCCCC2)cc1 ZINC000002438169 562927708 /nfs/dbraw/zinc/92/77/08/562927708.db2.gz OSHSWQFVEZUGDQ-UHFFFAOYSA-N 0 0 443.547 4.547 50 5 IJBARN CC(C)OC(=O)c1ccc(Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1 ZINC000000957792 568645090 /nfs/dbraw/zinc/64/50/90/568645090.db2.gz UIHMJBLXFGNYCL-UHFFFAOYSA-N 0 0 449.488 4.647 50 5 IJBARN O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1 ZINC000001047590 568653958 /nfs/dbraw/zinc/65/39/58/568653958.db2.gz RPSBSXZVVBABLL-UHFFFAOYSA-N 0 0 428.413 4.711 50 5 IJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3nc2N1 ZINC000001080667 568657278 /nfs/dbraw/zinc/65/72/78/568657278.db2.gz DITAWUPVWLYWLX-QFIPXVFZSA-N 0 0 425.448 4.872 50 5 IJBARN CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001156228 568663879 /nfs/dbraw/zinc/66/38/79/568663879.db2.gz HMTOUKLEBBZPLI-UHFFFAOYSA-N 0 0 434.901 4.637 50 5 IJBARN COc1ccc(-n2c(SCC(=O)c3cccc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1 ZINC000001175863 568732593 /nfs/dbraw/zinc/73/25/93/568732593.db2.gz QHXCSIAQCKYETC-UHFFFAOYSA-N 0 0 446.488 4.826 50 5 IJBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 ZINC000001170999 568735430 /nfs/dbraw/zinc/73/54/30/568735430.db2.gz IARXSFXZSPBVFE-UHFFFAOYSA-N 0 0 442.427 4.858 50 5 IJBARN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C(c1ccccc1)c1ccccc1 ZINC000001183103 568735998 /nfs/dbraw/zinc/73/59/98/568735998.db2.gz DUURJVWTQUCSHF-UHFFFAOYSA-N 0 0 425.897 4.893 50 5 IJBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000001217285 568737763 /nfs/dbraw/zinc/73/77/63/568737763.db2.gz WXGHLHUNKLQLHA-UHFFFAOYSA-N 0 0 431.452 4.597 50 5 IJBARN COc1ccc(-c2cc(CN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000034922168 568739683 /nfs/dbraw/zinc/73/96/83/568739683.db2.gz RZBDJDDGTLRMOK-UHFFFAOYSA-N 0 0 433.420 4.694 50 5 IJBARN COC(=O)c1ccccc1C(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000001431854 568795030 /nfs/dbraw/zinc/79/50/30/568795030.db2.gz UFKNQZUXCDFZMF-UHFFFAOYSA-N 0 0 433.445 4.640 50 5 IJBARN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1nnc(C23CC4CC(CC(C4)C2)C3)s1 ZINC000015947186 568859100 /nfs/dbraw/zinc/85/91/00/568859100.db2.gz JKWKHPJXWQBRNU-IWGLNFRWSA-N 0 0 442.566 4.693 50 5 IJBARN Cc1cc2nnc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2c2ccccc12 ZINC000016097218 568870140 /nfs/dbraw/zinc/87/01/40/568870140.db2.gz HLMIQINTKXAETA-GFCCVEGCSA-N 0 0 441.900 4.872 50 5 IJBARN CN(c1ccc(Oc2ccc([N+](=O)[O-])c3cccnc23)cc1)S(=O)(=O)c1cccs1 ZINC000012978016 568891416 /nfs/dbraw/zinc/89/14/16/568891416.db2.gz AETWPADCUWNCOH-UHFFFAOYSA-N 0 0 441.490 4.822 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(Br)cc1Br ZINC000001776106 568906210 /nfs/dbraw/zinc/90/62/10/568906210.db2.gz LULPUOVMIGDUOV-QPJJXVBHSA-N 0 0 427.048 4.739 50 5 IJBARN Cc1nc([N+](=O)[O-])c(Br)n1Cc1csc(Cc2ccc(Cl)cc2)n1 ZINC000064332926 568909183 /nfs/dbraw/zinc/90/91/83/568909183.db2.gz YPKOYSUKPYXWNQ-UHFFFAOYSA-N 0 0 427.711 4.611 50 5 IJBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)OCc1ccccc1 ZINC000008792360 568927299 /nfs/dbraw/zinc/92/72/99/568927299.db2.gz UWYUVURSFWWQHS-UHFFFAOYSA-N 0 0 434.451 4.714 50 5 biogenic IJBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002053025 568940361 /nfs/dbraw/zinc/94/03/61/568940361.db2.gz DTQUQAQBSUTBBU-UHFFFAOYSA-N 0 0 431.360 4.529 50 5 IJBARN COc1cccc(N([C@@H](C)c2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247782 568982483 /nfs/dbraw/zinc/98/24/83/568982483.db2.gz ZRCKJHJRRAFEBY-HNNXBMFYSA-N 0 0 430.457 4.699 50 5 IJBARN CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619118 569124729 /nfs/dbraw/zinc/12/47/29/569124729.db2.gz FUFNLYARMARKCG-JKSUJKDBSA-N 0 0 444.495 4.704 50 5 IJBARN O=C(COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(F)c(Cl)c1 ZINC000009869840 569149358 /nfs/dbraw/zinc/14/93/58/569149358.db2.gz JJSHJZSFSNSEAZ-UHFFFAOYSA-N 0 0 443.818 4.657 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060326 569152566 /nfs/dbraw/zinc/15/25/66/569152566.db2.gz SLGNPWHSIIKNRG-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1 ZINC000010254322 569154182 /nfs/dbraw/zinc/15/41/82/569154182.db2.gz HVDNCMVTHIOZHY-FPYGCLRLSA-N 0 0 434.452 4.985 50 5 IJBARN Cc1ccccc1C1=N/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)O1 ZINC000013927359 569157383 /nfs/dbraw/zinc/15/73/83/569157383.db2.gz COVIWXSCHIKMKX-UNOMPAQXSA-N 0 0 445.387 4.948 50 5 IJBARN O=C(Cc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000014668275 569161292 /nfs/dbraw/zinc/16/12/92/569161292.db2.gz FNADRUHLQHFNKD-UHFFFAOYSA-N 0 0 446.484 4.762 50 5 IJBARN COc1ccc(OC)c(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)c1 ZINC000016992585 569169664 /nfs/dbraw/zinc/16/96/64/569169664.db2.gz QGLOQAMHCNULII-UHFFFAOYSA-N 0 0 438.465 4.549 50 5 IJBARN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002095293 569179196 /nfs/dbraw/zinc/17/91/96/569179196.db2.gz LZOBUMPQZZLGIG-LJQANCHMSA-N 0 0 441.480 4.554 50 5 biogenic IJBARN CCCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002103518 569179574 /nfs/dbraw/zinc/17/95/74/569179574.db2.gz QRYKCYVBEGQDPZ-UHFFFAOYSA-N 0 0 447.469 4.653 50 5 IJBARN C[C@H](c1ccccc1)n1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(F)cc1 ZINC000002225295 569205841 /nfs/dbraw/zinc/20/58/41/569205841.db2.gz CNHJUNHFTAWTIJ-MRXNPFEDSA-N 0 0 425.463 4.664 50 5 IJBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3nc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000002240351 569213599 /nfs/dbraw/zinc/21/35/99/569213599.db2.gz VUNLDKFJTUYBRJ-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(C)cc3)c2=O)cc1 ZINC000002251826 569214072 /nfs/dbraw/zinc/21/40/72/569214072.db2.gz CFIWENNVGFTWAZ-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN CC(C)Cn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002246552 569214478 /nfs/dbraw/zinc/21/44/78/569214478.db2.gz LILJTUPSHGSUBK-UHFFFAOYSA-N 0 0 448.324 4.702 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)cc1Cl ZINC000002255057 569216836 /nfs/dbraw/zinc/21/68/36/569216836.db2.gz JPNVXYTVSMCBED-UHFFFAOYSA-N 0 0 447.926 4.910 50 5 IJBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)c1 ZINC000027521859 569224750 /nfs/dbraw/zinc/22/47/50/569224750.db2.gz IQEFBDGECDMWGE-XKZIYDEJSA-N 0 0 433.439 4.760 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1Cc1ccccc1 ZINC000002292716 569268244 /nfs/dbraw/zinc/26/82/44/569268244.db2.gz YFMSBXJXBDQLOQ-UHFFFAOYSA-N 0 0 435.462 4.779 50 5 IJBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002334796 569274701 /nfs/dbraw/zinc/27/47/01/569274701.db2.gz KUSKLBDJDXQSEH-UHFFFAOYSA-N 0 0 433.899 4.746 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000002352791 569284318 /nfs/dbraw/zinc/28/43/18/569284318.db2.gz SSHYJISBDPCBQR-UHFFFAOYSA-N 0 0 444.491 4.719 50 5 IJBARN COc1ccc2[nH]c(=O)c(-c3c4cnn(C)c4nc4c5ccc(O)c(C)c5oc43)cc2c1 ZINC000253623598 569284458 /nfs/dbraw/zinc/28/44/58/569284458.db2.gz AELGGTJBQMFLJX-UHFFFAOYSA-N 0 0 426.432 4.811 50 5 biogenic IJBARN COCCn1c(=O)c2c(=O)c3ccccc3sc2nc1-c1ccc(Cl)cc1Cl ZINC000002365704 569288334 /nfs/dbraw/zinc/28/83/34/569288334.db2.gz FYLUPPBXBGZQTP-UHFFFAOYSA-N 0 0 433.316 4.592 50 5 IJBARN Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008817209 569290806 /nfs/dbraw/zinc/29/08/06/569290806.db2.gz PAYUXJMWFGGGDR-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(Br)c1 ZINC000008885074 569291976 /nfs/dbraw/zinc/29/19/76/569291976.db2.gz WVXMNPUEHOBTAU-UHFFFAOYSA-N 0 0 446.223 4.608 50 5 IJBARN Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009191386 569294062 /nfs/dbraw/zinc/29/40/62/569294062.db2.gz ZYYRKVOSGGAYBX-UHFFFAOYSA-N 0 0 434.452 4.601 50 5 IJBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1C ZINC000009226693 569294521 /nfs/dbraw/zinc/29/45/21/569294521.db2.gz AFPMWZLHONEXAP-QGZVFWFLSA-N 0 0 433.464 4.870 50 5 IJBARN O=C1NC(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000009262351 569294998 /nfs/dbraw/zinc/29/49/98/569294998.db2.gz JOUPHCUWADCLIR-CIAFOILYSA-N 0 0 449.850 4.925 50 5 IJBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359233 569295819 /nfs/dbraw/zinc/29/58/19/569295819.db2.gz NWTBFVZUIHEJGA-HSZRJFAPSA-N 0 0 426.432 4.743 50 5 IJBARN O=c1c2cc(Br)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccccc1 ZINC000009428318 569296180 /nfs/dbraw/zinc/29/61/80/569296180.db2.gz GSTSVFGRMMNTBT-JXMROGBWSA-N 0 0 438.237 4.820 50 5 IJBARN COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c([N+](=O)[O-])c1 ZINC000009846937 569298173 /nfs/dbraw/zinc/29/81/73/569298173.db2.gz KHQXFPSUOCYIPP-UHFFFAOYSA-N 0 0 437.290 4.681 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002405626 569300117 /nfs/dbraw/zinc/30/01/17/569300117.db2.gz ABTJXNPWVXBOIZ-OAHLLOKOSA-N 0 0 427.508 4.631 50 5 IJBARN O=C(NC1=NCCS1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013098515 569309731 /nfs/dbraw/zinc/30/97/31/569309731.db2.gz AQWIJOKJIDSZFC-UHFFFAOYSA-N 0 0 427.429 4.597 50 5 IJBARN Cn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013098744 569309908 /nfs/dbraw/zinc/30/99/08/569309908.db2.gz IXHOQTCAEUEABC-UHFFFAOYSA-N 0 0 443.504 4.558 50 5 IJBARN C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013135046 569311403 /nfs/dbraw/zinc/31/14/03/569311403.db2.gz UJIICLOCLZEUQP-LBPRGKRZSA-N 0 0 443.506 4.609 50 5 IJBARN COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000019323731 569318253 /nfs/dbraw/zinc/31/82/53/569318253.db2.gz ZYCWFMCKPTUPRN-UHFFFAOYSA-N 0 0 433.508 4.629 50 5 IJBARN CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21 ZINC000019807975 569329781 /nfs/dbraw/zinc/32/97/81/569329781.db2.gz QVHAAVSXVQKDOH-UHFFFAOYSA-N 0 0 442.519 4.681 50 5 IJBARN COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1 ZINC000019810089 569329808 /nfs/dbraw/zinc/32/98/08/569329808.db2.gz CYSKQGMLXZSBHZ-UHFFFAOYSA-N 0 0 446.488 4.826 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc(C)c3)cc12 ZINC000019912501 569331916 /nfs/dbraw/zinc/33/19/16/569331916.db2.gz VRLCUOAHSWMWEI-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN Cc1cc(O)ccc1N1C(=O)c2cccc3c2c(cc([N+](=O)[O-])c3N2CCCCC2)C1=O ZINC000020033333 569332462 /nfs/dbraw/zinc/33/24/62/569332462.db2.gz VHXFYSBOEYFELE-UHFFFAOYSA-N 0 0 431.448 4.553 50 5 IJBARN COCCNC(=O)C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(Cl)c1 ZINC000096278394 569388182 /nfs/dbraw/zinc/38/81/82/569388182.db2.gz SAOWGXCJLAJSHG-CQSZACIVSA-N 0 0 436.295 4.668 50 5 IJBARN C[C@]1(CNC(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CCCO1 ZINC000096292416 569391347 /nfs/dbraw/zinc/39/13/47/569391347.db2.gz PFESBDCRRSGPFA-GAJHUEQPSA-N 0 0 441.915 4.937 50 5 IJBARN CCn1c2ccc(Br)cc2s/c1=N/C(=O)/C=C/c1ccc([N+](=O)[O-])s1 ZINC000002641898 569413581 /nfs/dbraw/zinc/41/35/81/569413581.db2.gz LZGWJVQSUBKBEH-DYLVBWQHSA-N 0 0 438.328 4.596 50 5 IJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000002697222 569417038 /nfs/dbraw/zinc/41/70/38/569417038.db2.gz KJVRNVJFBOPTAW-UHFFFAOYSA-N 0 0 432.411 4.848 50 5 IJBARN Cc1ccc(C)c(CSc2nc3c(c(=O)n2-c2ccc([N+](=O)[O-])cc2)SCC3)c1 ZINC000002720090 569417780 /nfs/dbraw/zinc/41/77/80/569417780.db2.gz DBOIDWVKMSGMCM-UHFFFAOYSA-N 0 0 425.535 4.698 50 5 IJBARN CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](CC)C2 ZINC000002739234 569419291 /nfs/dbraw/zinc/41/92/91/569419291.db2.gz NJWLSFPWOSIAFY-BCNIOPEESA-N 0 0 428.510 5.000 50 5 IJBARN O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002870268 569423700 /nfs/dbraw/zinc/42/37/00/569423700.db2.gz HSIAJLXXHUXCHS-NRFANRHFSA-N 0 0 426.519 4.698 50 5 IJBARN COc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br ZINC000002884597 569424054 /nfs/dbraw/zinc/42/40/54/569424054.db2.gz NMNDVEBJSVWLAS-UHFFFAOYSA-N 0 0 434.271 4.742 50 5 IJBARN Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915202 569425127 /nfs/dbraw/zinc/42/51/27/569425127.db2.gz YPBBPGWKPLATIX-ZEQRLZLVSA-N 0 0 437.459 4.707 50 5 IJBARN O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003230120 569441968 /nfs/dbraw/zinc/44/19/68/569441968.db2.gz YSNPOLZBUIEAAD-GXDHUFHOSA-N 0 0 432.454 4.579 50 5 IJBARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000003263175 569443311 /nfs/dbraw/zinc/44/33/11/569443311.db2.gz NGNLFJDSSGTDHR-UHFFFAOYSA-N 0 0 429.432 4.813 50 5 IJBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1cccc([N+](=O)[O-])c1 ZINC000003275201 569443682 /nfs/dbraw/zinc/44/36/82/569443682.db2.gz LBJQNTGCIWUCAH-UHFFFAOYSA-N 0 0 433.445 4.667 50 5 IJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2cnn(C(C)(C)C)c2)c([N+](=O)[O-])c1 ZINC000058003723 569444420 /nfs/dbraw/zinc/44/44/20/569444420.db2.gz GEXAOUXWLMYDNG-UHFFFAOYSA-N 0 0 443.529 4.505 50 5 IJBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCC(Cc2ccccc2)CC1 ZINC000003443565 569451313 /nfs/dbraw/zinc/45/13/13/569451313.db2.gz JFSZICFNWYQOBL-UHFFFAOYSA-N 0 0 427.551 4.778 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc(C)nc2sc3c(c21)CCC3 ZINC000003563278 569454087 /nfs/dbraw/zinc/45/40/87/569454087.db2.gz AAHKBXYOSVIZIJ-JTQLQIEISA-N 0 0 444.538 4.525 50 5 IJBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1 ZINC000008819034 569477004 /nfs/dbraw/zinc/47/70/04/569477004.db2.gz KIECRFDFCJVKHY-UHFFFAOYSA-N 0 0 444.465 4.971 50 5 IJBARN Cc1cc(C)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(C)c1 ZINC000008855026 569479665 /nfs/dbraw/zinc/47/96/65/569479665.db2.gz JTRKVUFIUYMXES-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3cccc([N+](=O)[O-])c3)n3c4ccccc4nc3c1c2=O ZINC000009002146 569496051 /nfs/dbraw/zinc/49/60/51/569496051.db2.gz IHDLPOKAJGZIRD-UHFFFAOYSA-N 0 0 438.399 4.726 50 5 IJBARN CCC(=O)Oc1cn(Cc2ccccc2OC)c2nc(CC)n3c4ccccc4nc3c12 ZINC000009124365 569504293 /nfs/dbraw/zinc/50/42/93/569504293.db2.gz JZSOVNBTAYPTIA-UHFFFAOYSA-N 0 0 428.492 4.772 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)C3=O ZINC000009210251 569511604 /nfs/dbraw/zinc/51/16/04/569511604.db2.gz BNJZYALQSXHWTG-NRFANRHFSA-N 0 0 430.416 4.656 50 5 IJBARN CCc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1 ZINC000070010559 569528060 /nfs/dbraw/zinc/52/80/60/569528060.db2.gz JQWHFHZWGWAKOC-UHFFFAOYSA-N 0 0 430.508 4.969 50 5 IJBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009630595 569553661 /nfs/dbraw/zinc/55/36/61/569553661.db2.gz BZFKPUNNRWTPMT-UHFFFAOYSA-N 0 0 445.504 4.882 50 5 IJBARN C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009646142 569556250 /nfs/dbraw/zinc/55/62/50/569556250.db2.gz QLPRTRLHWONFLB-SNVBAGLBSA-N 0 0 433.490 4.508 50 5 IJBARN O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000009703913 569561424 /nfs/dbraw/zinc/56/14/24/569561424.db2.gz SZFDLILOFSUSMJ-UHFFFAOYSA-N 0 0 427.464 4.991 50 5 IJBARN C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl ZINC000010022021 569577237 /nfs/dbraw/zinc/57/72/37/569577237.db2.gz MBSDNHLEUJTOKR-VHSXEESVSA-N 0 0 445.686 4.978 50 5 IJBARN O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1[N+](=O)[O-] ZINC000002996901 569583564 /nfs/dbraw/zinc/58/35/64/569583564.db2.gz YYQWQNUBNNMHGK-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN Cc1ccc(Nc2cc(N3CCCCC3)c3nonc3c2[N+](=O)[O-])cc1Br ZINC000008818232 132294854 /nfs/dbraw/zinc/29/48/54/132294854.db2.gz NJTNAVMRFPFUFO-UHFFFAOYSA-N 0 0 432.278 4.936 50 5 IJBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008873541 132296952 /nfs/dbraw/zinc/29/69/52/132296952.db2.gz RWQJWMUCBKXWED-UHFFFAOYSA-N 0 0 438.487 4.772 50 5 IJBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009089761 132302641 /nfs/dbraw/zinc/30/26/41/132302641.db2.gz MCJMHWQVTOPEHS-UHFFFAOYSA-N 0 0 444.535 4.732 50 5 IJBARN Cc1ccc2c(cccc2NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1 ZINC000009289100 132312719 /nfs/dbraw/zinc/31/27/19/132312719.db2.gz NMKHCVNCGBQMNX-UHFFFAOYSA-N 0 0 449.536 4.569 50 5 IJBARN CC(C)Cc1noc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)n1 ZINC000012590312 519478645 /nfs/dbraw/zinc/47/86/45/519478645.db2.gz VSJFNHZFLNODNM-UHFFFAOYSA-N 0 0 436.497 4.716 50 5 IJBARN CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000012442166 520810305 /nfs/dbraw/zinc/81/03/05/520810305.db2.gz YBSBVLUTHCDYSR-UHFFFAOYSA-N 0 0 449.492 4.863 50 5 IJBARN CC1CCN(c2ccc(C(=O)N(Cc3ccco3)Cc3cccnc3)cc2[N+](=O)[O-])CC1 ZINC000012747449 521039549 /nfs/dbraw/zinc/03/95/49/521039549.db2.gz WSKYYZRMORZKMN-UHFFFAOYSA-N 0 0 434.496 4.662 50 5 IJBARN CCn1c2ccccc2c2cc([C@H]3OC(c4ccc([N+](=O)[O-])cc4)=NN3C(C)=O)ccc21 ZINC000021090740 523277966 /nfs/dbraw/zinc/27/79/66/523277966.db2.gz WBFKMORMYXKRLY-XMMPIXPASA-N 0 0 428.448 4.962 50 5 IJBARN CCc1ccc2oc(-c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000012856584 524060636 /nfs/dbraw/zinc/06/06/36/524060636.db2.gz ABDCBMODMUEVIL-UHFFFAOYSA-N 0 0 433.420 4.932 50 5 IJBARN Cc1cccc(C)c1N1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O ZINC000021117500 524265850 /nfs/dbraw/zinc/26/58/50/524265850.db2.gz YCBAYSLSQOCKIF-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN COc1ccc(Nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])cc1Cl ZINC000020738619 524714666 /nfs/dbraw/zinc/71/46/66/524714666.db2.gz DTZBDDKBHRKVKB-HUUCEWRRSA-N 0 0 429.860 4.680 50 5 IJBARN Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/N=C(c3ccccc3)OC2=O)c1 ZINC000002983574 524751563 /nfs/dbraw/zinc/75/15/63/524751563.db2.gz NWIVQNLURKRJGZ-CJLVFECKSA-N 0 0 444.443 4.706 50 5 IJBARN Cc1cccc2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc21 ZINC000015391692 524999621 /nfs/dbraw/zinc/99/96/21/524999621.db2.gz YKHBRJYRKQLRTJ-UHFFFAOYSA-N 0 0 438.534 4.690 50 5 IJBARN Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Cl ZINC000012860750 526115073 /nfs/dbraw/zinc/11/50/73/526115073.db2.gz SRLKKGWQICMWSV-UHFFFAOYSA-N 0 0 427.810 4.538 50 5 IJBARN O=C(OCc1ccccc1[N+](=O)[O-])c1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F ZINC000021788828 526428377 /nfs/dbraw/zinc/42/83/77/526428377.db2.gz UBHICQYWZVHPKS-UHFFFAOYSA-N 0 0 442.353 4.680 50 5 IJBARN O=C(c1cccc2ccccc21)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015799328 526785322 /nfs/dbraw/zinc/78/53/22/526785322.db2.gz IDNQVLAHOXFQOF-UHFFFAOYSA-N 0 0 429.398 4.729 50 5 IJBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020738883 527109736 /nfs/dbraw/zinc/10/97/36/527109736.db2.gz PNFFNIAEDMZJNK-OYRHEFFESA-N 0 0 431.492 4.568 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1)c1cccc(Br)c1 ZINC000090426998 527261545 /nfs/dbraw/zinc/26/15/45/527261545.db2.gz WQNLNSPGGQHGQR-UHFFFAOYSA-N 0 0 425.238 4.841 50 5 IJBARN O=C(NC(=O)c1csc([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001024453 527458454 /nfs/dbraw/zinc/45/84/54/527458454.db2.gz AZGCRJFQGAJYRC-UHFFFAOYSA-N 0 0 427.282 4.656 50 5 IJBARN O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NC[C@@H]3CCCO3)nn12 ZINC000000632173 555515188 /nfs/dbraw/zinc/51/51/88/555515188.db2.gz PCMVVRNXXSVMMW-INIZCTEOSA-N 0 0 428.517 4.715 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2F)cc1 ZINC000002230469 556063239 /nfs/dbraw/zinc/06/32/39/556063239.db2.gz CGMUWCLTHWFHNW-UHFFFAOYSA-N 0 0 442.446 4.560 50 5 IJBARN COc1cc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC ZINC000032883034 556509656 /nfs/dbraw/zinc/50/96/56/556509656.db2.gz HDAPEQAUJCCFEM-UHFFFAOYSA-N 0 0 433.892 4.754 50 5 IJBARN CC(C)(C)OC(=O)NCCCC(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013577178 556526853 /nfs/dbraw/zinc/52/68/53/556526853.db2.gz DUTFTKNXNKWFOZ-UHFFFAOYSA-N 0 0 447.871 4.516 50 5 IJBARN O=[N+]([O-])c1cc(-c2nn3c(COc4ccc(Cl)cc4Cl)nnc3s2)ccc1F ZINC000032919373 556549100 /nfs/dbraw/zinc/54/91/00/556549100.db2.gz VYHRCPHVYLDZTN-UHFFFAOYSA-N 0 0 440.243 4.786 50 5 IJBARN COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1ccco1 ZINC000022170969 556577911 /nfs/dbraw/zinc/57/79/11/556577911.db2.gz CORVHMDWHIEYIG-UHFFFAOYSA-N 0 0 447.403 4.961 50 5 IJBARN C[C@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(F)cc1Cl ZINC000016699435 556629454 /nfs/dbraw/zinc/62/94/54/556629454.db2.gz FTLBLQNXRRACFB-NSHDSACASA-N 0 0 432.791 4.831 50 5 IJBARN O=C(CCC(=O)c1ccccc1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013856540 556745847 /nfs/dbraw/zinc/74/58/47/556745847.db2.gz HNFZUWXHBBGRNK-UHFFFAOYSA-N 0 0 433.416 4.776 50 5 IJBARN Cc1cc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccccc3)C2)c(S(C)(=O)=O)s1 ZINC000017198243 557040233 /nfs/dbraw/zinc/04/02/33/557040233.db2.gz MIPHHVTZKBLFEQ-HXUWFJFHSA-N 0 0 441.534 4.724 50 5 IJBARN Cc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)c2)cc1 ZINC000033327491 557110074 /nfs/dbraw/zinc/11/00/74/557110074.db2.gz AEROUHMGJBMXLL-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN Cc1cc(C)c(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)c([N+](=O)[O-])c1 ZINC000000666755 557130638 /nfs/dbraw/zinc/13/06/38/557130638.db2.gz XPBJVPGCTLDPSZ-UHFFFAOYSA-N 0 0 432.436 4.741 50 5 IJBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000000675538 557132562 /nfs/dbraw/zinc/13/25/62/557132562.db2.gz GZZLPOSGIIQTAO-LJQANCHMSA-N 0 0 433.449 4.932 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1 ZINC000014128922 557307751 /nfs/dbraw/zinc/30/77/51/557307751.db2.gz PXTCFOZNYHGWSO-MRXNPFEDSA-N 0 0 434.448 4.879 50 5 IJBARN O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000014357881 557335698 /nfs/dbraw/zinc/33/56/98/557335698.db2.gz RFFGZHAZKAPLIT-UHFFFAOYSA-N 0 0 438.823 4.872 50 5 IJBARN CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000014389165 557337018 /nfs/dbraw/zinc/33/70/18/557337018.db2.gz CQNZSIOOJUINNX-UHFFFAOYSA-N 0 0 449.511 4.686 50 5 IJBARN C[C@H]1CC(=O)N(c2ccc(N[C@H](Cc3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)C1=O ZINC000102603469 557358159 /nfs/dbraw/zinc/35/81/59/557358159.db2.gz FICXGMCTSCHDNS-HTAPYJJXSA-N 0 0 429.476 4.890 50 5 IJBARN COc1ccc(Nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])cc1Cl ZINC000102782502 557387554 /nfs/dbraw/zinc/38/75/54/557387554.db2.gz DTZBDDKBHRKVKB-GJZGRUSLSA-N 0 0 429.860 4.680 50 5 IJBARN O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000024991279 557829984 /nfs/dbraw/zinc/82/99/84/557829984.db2.gz LABAFEDQCUPANZ-UHFFFAOYSA-N 0 0 444.491 4.706 50 5 IJBARN O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000877569 557841207 /nfs/dbraw/zinc/84/12/07/557841207.db2.gz STLROCJHRRQOKA-LJQANCHMSA-N 0 0 446.488 4.704 50 5 IJBARN COc1ccccc1-n1c2nc3ccccc3nc2c2c1ncn(-c1cc(C)cc(C)c1)c2=O ZINC000002195390 562926151 /nfs/dbraw/zinc/92/61/51/562926151.db2.gz JTVPMXTYJRDTLN-UHFFFAOYSA-N 0 0 447.498 4.898 50 5 IJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000002348576 562927055 /nfs/dbraw/zinc/92/70/55/562927055.db2.gz BWOQIIJZDUKDPB-UHFFFAOYSA-N 0 0 426.904 4.762 50 5 IJBARN COc1ccc([C@@H](NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000002862027 562930282 /nfs/dbraw/zinc/93/02/82/562930282.db2.gz SSKPVHDAFRKUQR-QFIPXVFZSA-N 0 0 426.856 4.541 50 5 IJBARN CCOC(=O)c1c(NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)sc2c1CCCCC2 ZINC000008682761 562961754 /nfs/dbraw/zinc/96/17/54/562961754.db2.gz TYEJGRJDQIYABW-UHFFFAOYSA-N 0 0 449.554 4.919 50 5 IJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1c(-c2ccccc2)nc2ccccn21 ZINC000001072715 568654913 /nfs/dbraw/zinc/65/49/13/568654913.db2.gz IOFLVQJARPHLAH-UHFFFAOYSA-N 0 0 444.476 4.517 50 5 IJBARN COC(=O)Cc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc2oc1=O ZINC000001105758 568660504 /nfs/dbraw/zinc/66/05/04/568660504.db2.gz MZYWMJGGGRXEAL-UHFFFAOYSA-N 0 0 437.326 4.536 50 5 IJBARN CC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Cl)cc1 ZINC000001142484 568660815 /nfs/dbraw/zinc/66/08/15/568660815.db2.gz DSTILZBZUSNLLR-MRXNPFEDSA-N 0 0 431.905 4.553 50 5 IJBARN Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1[N+](=O)[O-] ZINC000001143284 568660880 /nfs/dbraw/zinc/66/08/80/568660880.db2.gz MEIKSDYZHPJABB-UHFFFAOYSA-N 0 0 442.497 4.719 50 5 IJBARN O=C1NC(=Cc2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 ZINC000001134390 568661863 /nfs/dbraw/zinc/66/18/63/568661863.db2.gz IIKANBFGHXNHSP-UDWIEESQSA-N 0 0 449.850 4.925 50 5 IJBARN COc1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001151363 568662334 /nfs/dbraw/zinc/66/23/34/568662334.db2.gz DJTYDQJIFQNPOI-MOSHPQCFSA-N 0 0 435.461 4.631 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 ZINC000001182809 568735997 /nfs/dbraw/zinc/73/59/97/568735997.db2.gz GYYDITGGNSKKJM-FMIVXFBMSA-N 0 0 444.472 4.929 50 5 IJBARN O=[N+]([O-])c1ccccc1CN1CCc2nc(N3CCCCC3)nc(Oc3ccccc3)c2C1 ZINC000034755680 568738017 /nfs/dbraw/zinc/73/80/17/568738017.db2.gz YPUWDJCIMCLYTO-UHFFFAOYSA-N 0 0 445.523 4.726 50 5 IJBARN COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000001417267 568791061 /nfs/dbraw/zinc/79/10/61/568791061.db2.gz YVGBSSRUSISABZ-CXUHLZMHSA-N 0 0 449.282 4.602 50 5 IJBARN O=C(OC[C@H]1CC1(Cl)Cl)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012950790 568872150 /nfs/dbraw/zinc/87/21/50/568872150.db2.gz CJTXEVYWKSIGSG-LLVKDONJSA-N 0 0 428.655 4.830 50 5 IJBARN COc1cc(C)ccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)NC1=O ZINC000016212422 568872879 /nfs/dbraw/zinc/87/28/79/568872879.db2.gz GHLXLMCRFHGADO-WQRHYEAKSA-N 0 0 446.506 4.699 50 5 IJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 ZINC000016361563 568878594 /nfs/dbraw/zinc/87/85/94/568878594.db2.gz QWMKYUVIANYSBZ-UHFFFAOYSA-N 0 0 442.497 4.719 50 5 IJBARN Cc1c(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000016400636 568887504 /nfs/dbraw/zinc/88/75/04/568887504.db2.gz AOSMIMXGFRRKLT-UHFFFAOYSA-N 0 0 442.884 4.513 50 5 IJBARN CCCOc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OCC ZINC000001756419 568905247 /nfs/dbraw/zinc/90/52/47/568905247.db2.gz ZPTJOHJGUBJDFU-YVLHZVERSA-N 0 0 430.844 4.780 50 5 IJBARN Cc1cc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c(C)c([N+](=O)[O-])c1 ZINC000006459141 568908206 /nfs/dbraw/zinc/90/82/06/568908206.db2.gz XUYTUGJCFDUPGA-JJFYIABZSA-N 0 0 445.500 4.859 50 5 IJBARN CCOc1ccc(-n2c(=O)c3ccccc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001848850 568916486 /nfs/dbraw/zinc/91/64/86/568916486.db2.gz KOFSHVGNOBCFKI-UHFFFAOYSA-N 0 0 433.489 4.985 50 5 IJBARN CCCCCc1ccc([C@]2(O)C=C(C(F)(F)F)NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000006472298 568919880 /nfs/dbraw/zinc/91/98/80/568919880.db2.gz VPLZIRUIGAAFLL-OAQYLSRUSA-N 0 0 449.429 4.937 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000016662569 568931708 /nfs/dbraw/zinc/93/17/08/568931708.db2.gz FHNGDLTXBZQWPV-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN Cc1ccc(C2=N/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000002054680 568940344 /nfs/dbraw/zinc/94/03/44/568940344.db2.gz HROUAHGLIBSAGP-XDHOZWIPSA-N 0 0 445.387 4.948 50 5 IJBARN Cc1ccc(N(Cc2ccc(F)cc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F ZINC000036247281 568982228 /nfs/dbraw/zinc/98/22/28/568982228.db2.gz NABQJKTVUJMJAA-UHFFFAOYSA-N 0 0 436.411 4.716 50 5 IJBARN O=C(CSc1ccccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013131576 569125420 /nfs/dbraw/zinc/12/54/20/569125420.db2.gz BYPDLFNUDGEONQ-UHFFFAOYSA-N 0 0 447.560 4.621 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060272 569152491 /nfs/dbraw/zinc/15/24/91/569152491.db2.gz RDNAJHPRTMPXRM-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN COP(=O)(OC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1Cl ZINC000016751425 569161143 /nfs/dbraw/zinc/16/11/43/569161143.db2.gz KXXYBTJSVQIQGW-UHFFFAOYSA-N 0 0 437.776 4.627 50 5 IJBARN COc1ccccc1[C@@H]1CC(=O)Nc2c1c(-c1ccccc1)nn2-c1ccc([N+](=O)[O-])cc1 ZINC000017045823 569171354 /nfs/dbraw/zinc/17/13/54/569171354.db2.gz PTWANMUZOAJHQM-FQEVSTJZSA-N 0 0 440.459 4.930 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000002176547 569190298 /nfs/dbraw/zinc/19/02/98/569190298.db2.gz ZOXLMQWOSYCAPB-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=C1OC(c2cccs2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002197941 569191491 /nfs/dbraw/zinc/19/14/91/569191491.db2.gz NKVVNTDBSHFSSY-GDNBJRDFSA-N 0 0 437.389 4.701 50 5 IJBARN CCCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000037600995 569202291 /nfs/dbraw/zinc/20/22/91/569202291.db2.gz JPQROPSYODEOMB-UHFFFAOYSA-N 0 0 445.519 4.819 50 5 IJBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522280 569250125 /nfs/dbraw/zinc/25/01/25/569250125.db2.gz NDKWRYPNBOKNIM-ZHZULCJRSA-N 0 0 427.888 4.924 50 5 IJBARN O=C(/C=C/c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)Nc1ccc2c(c1)OCO2 ZINC000002300283 569271360 /nfs/dbraw/zinc/27/13/60/569271360.db2.gz YIVLWIOBCZVWII-QPJJXVBHSA-N 0 0 449.375 4.676 50 5 IJBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002307490 569271977 /nfs/dbraw/zinc/27/19/77/569271977.db2.gz QEWKGSUEJQKDJT-UHFFFAOYSA-N 0 0 427.508 4.542 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc21 ZINC000002356202 569285960 /nfs/dbraw/zinc/28/59/60/569285960.db2.gz CZFBDGNEDZJFIQ-UHFFFAOYSA-N 0 0 431.854 4.697 50 5 IJBARN O=C(NCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cc(F)c(F)cc1Cl ZINC000008816318 569290802 /nfs/dbraw/zinc/29/08/02/569290802.db2.gz PKXVUEXTWZVDDE-UHFFFAOYSA-N 0 0 437.752 4.777 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000008853767 569291244 /nfs/dbraw/zinc/29/12/44/569291244.db2.gz ORLTUQWIKCWLNO-YCIYHOANSA-N 0 0 444.874 4.819 50 5 IJBARN CC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C2)cc1 ZINC000009280851 569294896 /nfs/dbraw/zinc/29/48/96/569294896.db2.gz IVZFLAYIPRSAIA-SFHVURJKSA-N 0 0 430.464 4.673 50 5 IJBARN Cc1c(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)ccc2ccccc21 ZINC000009327571 569295576 /nfs/dbraw/zinc/29/55/76/569295576.db2.gz BWWYDPJJIVQSDH-UHFFFAOYSA-N 0 0 448.504 4.739 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(C)=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000009943196 569298556 /nfs/dbraw/zinc/29/85/56/569298556.db2.gz PSKVVIHGRXXPJC-UHFFFAOYSA-N 0 0 438.461 4.955 50 5 IJBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002398127 569298600 /nfs/dbraw/zinc/29/86/00/569298600.db2.gz OACXXNWKHYRTAZ-UHFFFAOYSA-N 0 0 433.899 4.664 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002405627 569300103 /nfs/dbraw/zinc/30/01/03/569300103.db2.gz ABTJXNPWVXBOIZ-HNNXBMFYSA-N 0 0 427.508 4.631 50 5 IJBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002434270 569303699 /nfs/dbraw/zinc/30/36/99/569303699.db2.gz SFQXZSHKCCBIQB-MRXNPFEDSA-N 0 0 427.508 4.517 50 5 IJBARN Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)o1 ZINC000013148378 569312063 /nfs/dbraw/zinc/31/20/63/569312063.db2.gz SPWWYBGJSZWKKF-UHFFFAOYSA-N 0 0 445.431 4.815 50 5 IJBARN O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013149713 569312290 /nfs/dbraw/zinc/31/22/90/569312290.db2.gz CJROGIVEHUGHDS-UHFFFAOYSA-N 0 0 437.279 4.895 50 5 IJBARN Cc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000019643169 569324933 /nfs/dbraw/zinc/32/49/33/569324933.db2.gz SVPMSRHXILBZGH-UHFFFAOYSA-N 0 0 445.431 4.919 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3C)cc12 ZINC000019800384 569329753 /nfs/dbraw/zinc/32/97/53/569329753.db2.gz DQLTUJYAGDGJCO-UHFFFAOYSA-N 0 0 443.459 4.934 50 5 IJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)N(C)CCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000019861652 569330693 /nfs/dbraw/zinc/33/06/93/569330693.db2.gz BSSKBPSJPGXYCV-UHFFFAOYSA-N 0 0 441.271 4.922 50 5 IJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020116350 569335091 /nfs/dbraw/zinc/33/50/91/569335091.db2.gz CABITUXZJGOKCZ-UHFFFAOYSA-N 0 0 425.194 4.844 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cc1 ZINC000095470816 569371711 /nfs/dbraw/zinc/37/17/11/569371711.db2.gz MABXQLHIEWXWSV-UHFFFAOYSA-N 0 0 431.629 4.965 50 5 IJBARN CCOc1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000095470819 569371832 /nfs/dbraw/zinc/37/18/32/569371832.db2.gz YVDLISLUXBURMW-UHFFFAOYSA-N 0 0 441.237 4.710 50 5 IJBARN CCc1cccc2c([C@@H](CC(=O)NCCc3ccccn3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275983 569388358 /nfs/dbraw/zinc/38/83/58/569388358.db2.gz WAWOZOBCJNNMFK-QHCPKHFHSA-N 0 0 442.519 4.914 50 5 IJBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NCc1ccncc1 ZINC000096276254 569388516 /nfs/dbraw/zinc/38/85/16/569388516.db2.gz XEGBOMJVSLFECN-LJQANCHMSA-N 0 0 434.883 4.963 50 5 IJBARN Cc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)C2CCCCC2)cc1 ZINC000096277291 569388753 /nfs/dbraw/zinc/38/87/53/569388753.db2.gz VOPULMJGIALYEY-UHFFFAOYSA-N 0 0 434.496 4.971 50 5 IJBARN C[C@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CCCO1 ZINC000096292418 569391361 /nfs/dbraw/zinc/39/13/61/569391361.db2.gz PFESBDCRRSGPFA-UZUQRXQVSA-N 0 0 441.915 4.937 50 5 IJBARN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096582140 569401813 /nfs/dbraw/zinc/40/18/13/569401813.db2.gz GRIXOKVMPHDADS-XMMPIXPASA-N 0 0 427.460 4.873 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000002462582 569403698 /nfs/dbraw/zinc/40/36/98/569403698.db2.gz PCAIBVHXWRZHFH-MGNBDDOMSA-N 0 0 429.498 4.965 50 5 IJBARN Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000028612760 569414690 /nfs/dbraw/zinc/41/46/90/569414690.db2.gz VLXQYJGGSGAUGZ-UHFFFAOYSA-N 0 0 433.464 4.619 50 5 IJBARN Cc1nn(C)c(C(=O)Nc2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000002735575 569419091 /nfs/dbraw/zinc/41/90/91/569419091.db2.gz VRWFWJJKVACGNW-UHFFFAOYSA-N 0 0 439.428 4.515 50 5 IJBARN Cc1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c([N+](=O)[O-])c1 ZINC000002788713 569421497 /nfs/dbraw/zinc/42/14/97/569421497.db2.gz KMKYALGLJWSCNM-UHFFFAOYSA-N 0 0 447.476 4.883 50 5 IJBARN Cn1c(SCC(=O)n2c3ccccc3c3c2CCCC3)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002836404 569423103 /nfs/dbraw/zinc/42/31/03/569423103.db2.gz SCAHIYHJRWVQHM-UHFFFAOYSA-N 0 0 447.520 4.656 50 5 IJBARN CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000002833050 569423161 /nfs/dbraw/zinc/42/31/61/569423161.db2.gz WPENGXMOCDHTRN-UHFFFAOYSA-N 0 0 434.905 4.504 50 5 IJBARN O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002881052 569423935 /nfs/dbraw/zinc/42/39/35/569423935.db2.gz KLNAGWONYPRQKS-UHFFFAOYSA-N 0 0 448.529 4.676 50 5 IJBARN COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4C)n3)cc2)cc1 ZINC000002930878 569426128 /nfs/dbraw/zinc/42/61/28/569426128.db2.gz XHCJZEKPOQQJNQ-UHFFFAOYSA-N 0 0 444.447 4.810 50 5 IJBARN O=C(CCc1ccccc1)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1 ZINC000002998208 569434932 /nfs/dbraw/zinc/43/49/32/569434932.db2.gz BXVFXAVGHNBCHK-UHFFFAOYSA-N 0 0 434.930 4.963 50 5 IJBARN O=C(CSc1nc2ccccc2nc1Cc1cccc([N+](=O)[O-])c1)NC1CCCCC1 ZINC000003018040 569435548 /nfs/dbraw/zinc/43/55/48/569435548.db2.gz DAPNYKSYHKMQJL-UHFFFAOYSA-N 0 0 436.537 4.670 50 5 IJBARN O=[N+]([O-])c1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)o2)c1 ZINC000003066726 569439741 /nfs/dbraw/zinc/43/97/41/569439741.db2.gz ZKKDXOOUNFDQKM-UHFFFAOYSA-N 0 0 435.461 4.695 50 5 IJBARN CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000003128824 569440504 /nfs/dbraw/zinc/44/05/04/569440504.db2.gz VQUAREZNAKUFQY-UHFFFAOYSA-N 0 0 425.441 4.757 50 5 IJBARN CCOC(=O)CCc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003162284 569441038 /nfs/dbraw/zinc/44/10/38/569441038.db2.gz JKSALIGGUXFTHK-UHFFFAOYSA-N 0 0 428.319 4.810 50 5 IJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(OCc2ccccc2)cc1 ZINC000003348637 569447280 /nfs/dbraw/zinc/44/72/80/569447280.db2.gz GTWQERHABMNTKP-UHFFFAOYSA-N 0 0 440.839 4.623 50 5 IJBARN O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1F ZINC000058174732 569449602 /nfs/dbraw/zinc/44/96/02/569449602.db2.gz UWLXMTXBEHLMFY-HXUWFJFHSA-N 0 0 441.846 4.887 50 5 IJBARN COc1ccc(C)cc1-n1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000003492518 569452611 /nfs/dbraw/zinc/45/26/11/569452611.db2.gz YVOWBNNRHILWBC-UHFFFAOYSA-N 0 0 433.489 4.903 50 5 IJBARN Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc(F)c(F)c4)c[nH]3)CC2)c1[N+](=O)[O-] ZINC000058413510 569454288 /nfs/dbraw/zinc/45/42/88/569454288.db2.gz YPDLYLMFBXNNOW-UHFFFAOYSA-N 0 0 426.423 4.591 50 5 IJBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc([N+](=O)[O-])cc4)c3n2)cc1 ZINC000008454746 569464972 /nfs/dbraw/zinc/46/49/72/569464972.db2.gz RDGZCQLKHWMPKZ-UHFFFAOYSA-N 0 0 439.378 4.503 50 5 IJBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccn(COc2cccc(C(F)(F)F)c2)n1 ZINC000008782581 569475811 /nfs/dbraw/zinc/47/58/11/569475811.db2.gz XNEZIYQDVYZOOZ-UHFFFAOYSA-N 0 0 440.765 4.752 50 5 IJBARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccnc3cc(Cl)ccc32)c([N+](=O)[O-])c1 ZINC000009127675 569505258 /nfs/dbraw/zinc/50/52/58/569505258.db2.gz QTMAVCIQUZXILD-UHFFFAOYSA-N 0 0 435.889 4.619 50 5 IJBARN COc1ccc(Cl)cc1-c1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000009191354 569510649 /nfs/dbraw/zinc/51/06/49/569510649.db2.gz PERUXSDHMFOOKS-UHFFFAOYSA-N 0 0 440.264 4.935 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009414251 569531918 /nfs/dbraw/zinc/53/19/18/569531918.db2.gz XGWUURGADGPEPK-UHFFFAOYSA-N 0 0 446.375 4.754 50 5 IJBARN COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009427953 569533418 /nfs/dbraw/zinc/53/34/18/569533418.db2.gz IZMZJAAXFFSPKO-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN Cc1ccc2c(c1)C(=O)C(=O)N2CCCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000009433880 569534650 /nfs/dbraw/zinc/53/46/50/569534650.db2.gz JXKHHMHCBCWCKG-UHFFFAOYSA-N 0 0 434.499 4.974 50 5 IJBARN CCOc1ccc(Oc2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000009461570 569537076 /nfs/dbraw/zinc/53/70/76/569537076.db2.gz DSBLLIRLZCWBMC-UHFFFAOYSA-N 0 0 449.463 4.544 50 5 IJBARN COc1cccc2sc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc21 ZINC000009829704 569570111 /nfs/dbraw/zinc/57/01/11/569570111.db2.gz TWWNOJIOPPOMPJ-XFXZXTDPSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 ZINC000009829681 569570120 /nfs/dbraw/zinc/57/01/20/569570120.db2.gz NWPAJXPGZKFRJS-YHYXMXQVSA-N 0 0 434.452 4.985 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])s1)N(Cc1cccnc1)c1nc2c(cc(F)cc2F)s1 ZINC000009829784 569570174 /nfs/dbraw/zinc/57/01/74/569570174.db2.gz CUYRBNKNHUNVTN-UHFFFAOYSA-N 0 0 432.433 4.786 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 ZINC000010187638 569578653 /nfs/dbraw/zinc/57/86/53/569578653.db2.gz RYIKQRKBCHGYTP-JXMROGBWSA-N 0 0 434.452 4.985 50 5 IJBARN CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000010187623 569578666 /nfs/dbraw/zinc/57/86/66/569578666.db2.gz GVQDWAXRHUTOND-UHFFFAOYSA-N 0 0 440.506 4.907 50 5 IJBARN Cc1c2ccccc2oc1C(=O)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002814329 569583161 /nfs/dbraw/zinc/58/31/61/569583161.db2.gz HLCUQKJGTRSVLJ-UHFFFAOYSA-N 0 0 438.490 4.900 50 5 IJBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1 ZINC000008857461 132296465 /nfs/dbraw/zinc/29/64/65/132296465.db2.gz LEDBDXSTURLKAN-UHFFFAOYSA-N 0 0 441.484 4.582 50 5 IJBARN O=C(Nc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1)c1ccco1 ZINC000009192279 132308163 /nfs/dbraw/zinc/30/81/63/132308163.db2.gz FZNSJLNBEUMRPC-UHFFFAOYSA-N 0 0 434.452 4.683 50 5 IJBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601718 132323047 /nfs/dbraw/zinc/32/30/47/132323047.db2.gz GGKIEUNWEIBVGO-GOSISDBHSA-N 0 0 448.498 4.869 50 5 IJBARN O=[N+]([O-])c1ccccc1N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013133756 132345680 /nfs/dbraw/zinc/34/56/80/132345680.db2.gz DVTSWVGGCLJZLP-UHFFFAOYSA-N 0 0 434.521 4.906 50 5 IJBARN COc1c(Cl)cc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000013946291 132355538 /nfs/dbraw/zinc/35/55/38/132355538.db2.gz LZARNWZHVPAEAO-UHFFFAOYSA-N 0 0 444.702 4.526 50 5 IJBARN CC(C)(C)CNc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-] ZINC000009971702 534613506 /nfs/dbraw/zinc/61/35/06/534613506.db2.gz PNKHRNWGXQMULF-UHFFFAOYSA-N 0 0 430.936 4.669 50 5 IJBARN CC[C@@H](C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1 ZINC000035708855 522215151 /nfs/dbraw/zinc/21/51/51/522215151.db2.gz HGXWXBFZRIUUDD-CQSZACIVSA-N 0 0 444.919 4.629 50 5 IJBARN CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)cc1 ZINC000012657890 523988429 /nfs/dbraw/zinc/98/84/29/523988429.db2.gz MVEWHXYCURKFJY-QGZVFWFLSA-N 0 0 447.491 4.953 50 5 IJBARN COc1ccccc1OCc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000033326962 524687060 /nfs/dbraw/zinc/68/70/60/524687060.db2.gz GZHJJMYYMCKOPE-UHFFFAOYSA-N 0 0 445.426 4.802 50 5 IJBARN COc1ccc([C@@H]2CCCN2C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC ZINC000012523285 525245014 /nfs/dbraw/zinc/24/50/14/525245014.db2.gz QNWYNDGJHJCJSD-NRFANRHFSA-N 0 0 442.515 4.536 50 5 IJBARN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012531365 525605886 /nfs/dbraw/zinc/60/58/86/525605886.db2.gz BSXRYVYWOKXRAZ-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN O=C(CCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000022298952 526385533 /nfs/dbraw/zinc/38/55/33/526385533.db2.gz HHQKXDXNRCPYSO-UHFFFAOYSA-N 0 0 438.480 4.787 50 5 IJBARN O=C(OCc1ccccc1[N+](=O)[O-])c1cnn2c1nc(-c1cccs1)cc2C(F)(F)F ZINC000021789019 526428531 /nfs/dbraw/zinc/42/85/31/526428531.db2.gz PUDQYDDNXGBHDQ-UHFFFAOYSA-N 0 0 448.382 4.742 50 5 IJBARN O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc([N+](=O)[O-])cc1 ZINC000012651587 526907970 /nfs/dbraw/zinc/90/79/70/526907970.db2.gz OOBOBWPUECOFMD-UHFFFAOYSA-N 0 0 449.488 4.770 50 5 IJBARN O=C1c2[nH]c3ccccc3c2[C@@H](c2cccc([N+](=O)[O-])c2)OCCN1Cc1ccccc1 ZINC000012376425 527119289 /nfs/dbraw/zinc/11/92/89/527119289.db2.gz SYPMPHXMMZKFRT-XMMPIXPASA-N 0 0 427.460 4.838 50 5 IJBARN Cc1ccc2oc(C(=O)Nc3cc(Oc4ccc(O)cc4)cc([N+](=O)[O-])c3)cc(=O)c2c1 ZINC000000973742 555592105 /nfs/dbraw/zinc/59/21/05/555592105.db2.gz IUFGHMCORJNMFW-UHFFFAOYSA-N 0 0 432.388 4.760 50 5 IJBARN O=C(Nc1ccc(Cl)cc1Cl)OCCSc1ccc([N+](=O)[O-])c2nonc21 ZINC000003467641 555936188 /nfs/dbraw/zinc/93/61/88/555936188.db2.gz RUCMHTDFRRAIHZ-UHFFFAOYSA-N 0 0 429.241 4.779 50 5 IJBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)cc1 ZINC000002308316 556076764 /nfs/dbraw/zinc/07/67/64/556076764.db2.gz WXBBRSZUWPQSPG-UHFFFAOYSA-N 0 0 431.499 4.835 50 5 IJBARN Cc1cc(C)n(Cc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)n1 ZINC000002740454 556132849 /nfs/dbraw/zinc/13/28/49/556132849.db2.gz XFROEMVKQUNBQH-UHFFFAOYSA-N 0 0 429.509 4.626 50 5 IJBARN COc1ccc(NC(=O)CCCn2c3ccccc3c(=O)c3cc(C)ccc32)c(OC)c1 ZINC000009861318 556314579 /nfs/dbraw/zinc/31/45/79/556314579.db2.gz FHUCOZHICLNGJH-UHFFFAOYSA-N 0 0 430.504 4.899 50 5 IJBARN COC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000097756886 556336943 /nfs/dbraw/zinc/33/69/43/556336943.db2.gz DLYLXCJYKOJUFH-HSZRJFAPSA-N 0 0 446.459 4.738 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2c(Br)c1OC ZINC000016195944 556590459 /nfs/dbraw/zinc/59/04/59/556590459.db2.gz GAPXZHCSBKDOOK-UHFFFAOYSA-N 0 0 431.242 4.780 50 5 IJBARN COc1ccccc1N(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000013713708 556714726 /nfs/dbraw/zinc/71/47/26/556714726.db2.gz RIDNQOQSUIHCHH-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000010696667 557018760 /nfs/dbraw/zinc/01/87/60/557018760.db2.gz NWUJJXMKQJTVLM-UHFFFAOYSA-N 0 0 449.847 4.615 50 5 IJBARN O=C(CN1c2ccccc2S[C@H](c2ccccc2)CC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017178400 557038162 /nfs/dbraw/zinc/03/81/62/557038162.db2.gz DKGHEOUBHWKEEO-NRFANRHFSA-N 0 0 433.489 4.804 50 5 IJBARN Cc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000033327492 557110079 /nfs/dbraw/zinc/11/00/79/557110079.db2.gz JSINXZXNYIVPMM-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN COc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCc1ccccc1F ZINC000000669557 557130539 /nfs/dbraw/zinc/13/05/39/557130539.db2.gz NYDAUCOENAIRMK-NDENLUEZSA-N 0 0 448.406 4.666 50 5 IJBARN COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000000677963 557133203 /nfs/dbraw/zinc/13/32/03/557133203.db2.gz NKGXEGUTRWTVPM-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000706846 557138321 /nfs/dbraw/zinc/13/83/21/557138321.db2.gz FTMXJYDRKZIBEJ-UHFFFAOYSA-N 0 0 426.450 4.518 50 5 IJBARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000000726722 557151223 /nfs/dbraw/zinc/15/12/23/557151223.db2.gz MCNWONKSIUGNBT-XWYWGPMTSA-N 0 0 438.483 4.648 50 5 IJBARN COc1ccc(OC)c(-c2cs/c(=N\Cc3cccnc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000101137366 557261505 /nfs/dbraw/zinc/26/15/05/557261505.db2.gz NJAWDLUNWQAIBZ-BZZOAKBMSA-N 0 0 448.504 4.627 50 5 IJBARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C ZINC000014015978 557281172 /nfs/dbraw/zinc/28/11/72/557281172.db2.gz FIDUZJUAMOVDBN-UHFFFAOYSA-N 0 0 444.827 4.695 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1 ZINC000014128921 557307799 /nfs/dbraw/zinc/30/77/99/557307799.db2.gz PXTCFOZNYHGWSO-INIZCTEOSA-N 0 0 434.448 4.879 50 5 IJBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(COc3ccc(Br)cc3)nc12 ZINC000033027813 557321265 /nfs/dbraw/zinc/32/12/65/557321265.db2.gz XULJVCHNGXWPAV-UHFFFAOYSA-N 0 0 440.326 4.846 50 5 IJBARN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12 ZINC000014273212 557332077 /nfs/dbraw/zinc/33/20/77/557332077.db2.gz OTPOODWHGKJKTK-UHFFFAOYSA-N 0 0 446.448 4.582 50 5 IJBARN CC(=O)N(c1nc(COC(=O)c2ccc([N+](=O)[O-])s2)cs1)c1cccc(Cl)c1 ZINC000023545994 557365527 /nfs/dbraw/zinc/36/55/27/557365527.db2.gz SYYROYBTDKPAEE-UHFFFAOYSA-N 0 0 437.886 4.808 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 ZINC000000854815 557830238 /nfs/dbraw/zinc/83/02/38/557830238.db2.gz MWAIUKVEKPLLRR-HSZRJFAPSA-N 0 0 445.475 4.605 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(Cl)c1 ZINC000002884280 562930360 /nfs/dbraw/zinc/93/03/60/562930360.db2.gz IGZKWMWRYKSZCO-UHFFFAOYSA-N 0 0 432.914 4.807 50 5 IJBARN CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000003430920 562935754 /nfs/dbraw/zinc/93/57/54/562935754.db2.gz PXRPHEMKJXRGEJ-RMKNXTFCSA-N 0 0 436.295 4.792 50 5 aggregator IJBARN O=c1oc2c(Br)cc(Br)cc2cc1-c1ccc([N+](=O)[O-])cc1 ZINC000001041599 568654045 /nfs/dbraw/zinc/65/40/45/568654045.db2.gz UANIYNXRWTXDDT-UHFFFAOYSA-N 0 0 425.032 4.893 50 5 IJBARN Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000001097578 568658788 /nfs/dbraw/zinc/65/87/88/568658788.db2.gz OMJFJRCXWNHLBJ-UHFFFAOYSA-N 0 0 441.793 4.909 50 5 IJBARN CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O ZINC000001122043 568659970 /nfs/dbraw/zinc/65/99/70/568659970.db2.gz CAGNVRCBQRMAHG-UHFFFAOYSA-N 0 0 445.855 4.738 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N2CCCCC2)cc1 ZINC000001142994 568660740 /nfs/dbraw/zinc/66/07/40/568660740.db2.gz SGNKWTXNUXHIEZ-OQKWZONESA-N 0 0 435.524 4.676 50 5 IJBARN CC[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Cl)cc1 ZINC000001142483 568660877 /nfs/dbraw/zinc/66/08/77/568660877.db2.gz DSTILZBZUSNLLR-INIZCTEOSA-N 0 0 431.905 4.553 50 5 IJBARN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001149589 568661007 /nfs/dbraw/zinc/66/10/07/568661007.db2.gz CFZOHKQHZUKLIU-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(I)ccc1Cl ZINC000001150693 568662395 /nfs/dbraw/zinc/66/23/95/568662395.db2.gz YJJBZEZMJUDZDK-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 ZINC000001161230 568664035 /nfs/dbraw/zinc/66/40/35/568664035.db2.gz WYVPKKNBGPAWLF-YBFXNURJSA-N 0 0 437.839 4.910 50 5 IJBARN Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])ccc2o1 ZINC000001172265 568732340 /nfs/dbraw/zinc/73/23/40/568732340.db2.gz AAICTFUMJWYWSU-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)c1 ZINC000001186561 568736034 /nfs/dbraw/zinc/73/60/34/568736034.db2.gz PWOXGBRJFWIQMT-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001205549 568737012 /nfs/dbraw/zinc/73/70/12/568737012.db2.gz BCAUVALHCRNZSH-UHFFFAOYSA-N 0 0 443.394 4.980 50 5 IJBARN CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006190598 568865731 /nfs/dbraw/zinc/86/57/31/568865731.db2.gz XFSPEZRUZBRIIP-KQWNVCNZSA-N 0 0 445.475 4.792 50 5 IJBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1 ZINC000016213792 568872970 /nfs/dbraw/zinc/87/29/70/568872970.db2.gz MIODZKMXAJPIHX-UHFFFAOYSA-N 0 0 427.526 4.529 50 5 IJBARN CSc1ccc(C(=O)c2ccccc2C(=O)N2CCc3sccc3C2)cc1[N+](=O)[O-] ZINC000026709041 568908492 /nfs/dbraw/zinc/90/84/92/568908492.db2.gz WNQCINMPHMPERX-UHFFFAOYSA-N 0 0 438.530 4.808 50 5 IJBARN COc1ccc(N([C@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247720 568982472 /nfs/dbraw/zinc/98/24/72/568982472.db2.gz QMGKDNDFDGBEEC-QGZVFWFLSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000036352156 569083839 /nfs/dbraw/zinc/08/38/39/569083839.db2.gz SBXUCIUHBBPSOI-QPPBQGQZSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1csc(Sc2ccc(C(=O)N3CCC[C@@H]3c3ccccn3)cc2[N+](=O)[O-])n1 ZINC000065514258 569138926 /nfs/dbraw/zinc/13/89/26/569138926.db2.gz NOUGXQAQBSQJBW-MRXNPFEDSA-N 0 0 426.523 4.883 50 5 IJBARN C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1)c1ccc(Cl)cc1Cl ZINC000009910202 569150489 /nfs/dbraw/zinc/15/04/89/569150489.db2.gz XLAQOBPSWIXIHD-VIFPVBQESA-N 0 0 438.296 4.662 50 5 IJBARN Cc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010059804 569152361 /nfs/dbraw/zinc/15/23/61/569152361.db2.gz SGZLPCHOFAAKHP-DHIUTWEWSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060271 569152408 /nfs/dbraw/zinc/15/24/08/569152408.db2.gz RDNAJHPRTMPXRM-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060273 569152454 /nfs/dbraw/zinc/15/24/54/569152454.db2.gz RDNAJHPRTMPXRM-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1 ZINC000010219567 569153732 /nfs/dbraw/zinc/15/37/32/569153732.db2.gz PARSZLGRYXNIGP-UHFFFAOYSA-N 0 0 444.871 4.807 50 5 IJBARN COc1ccccc1[C@H]1CC(=O)Nc2c1c(-c1ccccc1)nn2-c1ccc([N+](=O)[O-])cc1 ZINC000017045826 569171367 /nfs/dbraw/zinc/17/13/67/569171367.db2.gz PTWANMUZOAJHQM-HXUWFJFHSA-N 0 0 440.459 4.930 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2 ZINC000002081905 569177234 /nfs/dbraw/zinc/17/72/34/569177234.db2.gz IMZVRABGGAFPTB-PLWJUESGSA-N 0 0 428.510 5.000 50 5 IJBARN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002095292 569179168 /nfs/dbraw/zinc/17/91/68/569179168.db2.gz LZOBUMPQZZLGIG-IBGZPJMESA-N 0 0 441.480 4.554 50 5 biogenic IJBARN COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002102244 569179534 /nfs/dbraw/zinc/17/95/34/569179534.db2.gz LZMMZKXQXPNGDQ-UHFFFAOYSA-N 0 0 441.421 4.579 50 5 IJBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000002211309 569201341 /nfs/dbraw/zinc/20/13/41/569201341.db2.gz VLJSGRGIRBFNQR-UHFFFAOYSA-N 0 0 447.926 4.672 50 5 IJBARN CCCCCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccc(OC)cc1 ZINC000002239743 569212920 /nfs/dbraw/zinc/21/29/20/569212920.db2.gz CGLKROMDBNZILJ-UHFFFAOYSA-N 0 0 434.492 4.767 50 5 IJBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1 ZINC000002249084 569214749 /nfs/dbraw/zinc/21/47/49/569214749.db2.gz ONPKSPHFWLIXOD-UHFFFAOYSA-N 0 0 439.519 4.775 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccco3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002249486 569214865 /nfs/dbraw/zinc/21/48/65/569214865.db2.gz HFOZMIPJKSWCJS-UHFFFAOYSA-N 0 0 441.878 4.637 50 5 IJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccccc2)c(=O)n1Cc1ccccc1 ZINC000002307623 569272019 /nfs/dbraw/zinc/27/20/19/569272019.db2.gz GVVSOAUBSGTVTI-UHFFFAOYSA-N 0 0 431.499 4.894 50 5 IJBARN C[C@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000002330156 569274530 /nfs/dbraw/zinc/27/45/30/569274530.db2.gz ZHPZYFRLPKFCEE-GOSISDBHSA-N 0 0 431.499 4.952 50 5 IJBARN O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008992999 569292683 /nfs/dbraw/zinc/29/26/83/569292683.db2.gz ITMMEMKNCPACEC-UHFFFAOYSA-N 0 0 444.447 4.961 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1[N+](=O)[O-] ZINC000009009842 569292803 /nfs/dbraw/zinc/29/28/03/569292803.db2.gz IOPLBYOXDLYKSX-UHFFFAOYSA-N 0 0 447.476 4.542 50 5 IJBARN CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009328777 569295583 /nfs/dbraw/zinc/29/55/83/569295583.db2.gz FLYHVWGVTGZRHM-IBGZPJMESA-N 0 0 439.541 4.626 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000002401582 569299602 /nfs/dbraw/zinc/29/96/02/569299602.db2.gz YFHLFGUHWXIPMU-OAHLLOKOSA-N 0 0 427.508 4.880 50 5 IJBARN COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000011852386 569302954 /nfs/dbraw/zinc/30/29/54/569302954.db2.gz KMABNLRGQPGUPR-QHCPKHFHSA-N 0 0 446.532 4.829 50 5 IJBARN C[C@@H](NC(=O)c1cc([N+](=O)[O-])ncc1Br)c1cc(F)c(Cl)cc1Cl ZINC000225501353 569304892 /nfs/dbraw/zinc/30/48/92/569304892.db2.gz ZKTIEZYGEYEGMV-ZCFIWIBFSA-N 0 0 437.052 4.689 50 5 IJBARN CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1 ZINC000019635850 569324087 /nfs/dbraw/zinc/32/40/87/569324087.db2.gz JXKOPRDKQGMIHK-UHFFFAOYSA-N 0 0 442.475 4.632 50 5 IJBARN CC[C@@H](C)[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275958 569388386 /nfs/dbraw/zinc/38/83/86/569388386.db2.gz IMJUSCLTZCLUGM-YJYMSZOUSA-N 0 0 444.875 4.581 50 5 IJBARN CC(C)(C)CC(=O)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292243 569391208 /nfs/dbraw/zinc/39/12/08/569391208.db2.gz VCCQEOVWBLTJMH-UHFFFAOYSA-N 0 0 436.512 4.695 50 5 IJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000022064878 569402371 /nfs/dbraw/zinc/40/23/71/569402371.db2.gz MYZPOXVKJRUYEN-UHFFFAOYSA-N 0 0 435.267 4.707 50 5 IJBARN O=C(COC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CCCCCC1 ZINC000002617337 569410390 /nfs/dbraw/zinc/41/03/90/569410390.db2.gz WXNZRRJYXDCNHL-UHFFFAOYSA-N 0 0 448.928 4.959 50 5 IJBARN Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000028626333 569415262 /nfs/dbraw/zinc/41/52/62/569415262.db2.gz XNJUULWPAGPDPN-UHFFFAOYSA-N 0 0 447.443 4.666 50 5 IJBARN O=c1c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n1-c1ccc(Cl)cc1)CCS2 ZINC000002720008 569417759 /nfs/dbraw/zinc/41/77/59/569417759.db2.gz OFSNWQHYVYEISW-UHFFFAOYSA-N 0 0 431.926 4.735 50 5 IJBARN COc1ccccc1Cn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000002969989 569433238 /nfs/dbraw/zinc/43/32/38/569433238.db2.gz GOOXPPIXDBFERH-UHFFFAOYSA-N 0 0 433.489 4.654 50 5 IJBARN Cc1c(OC(=O)CCCNC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002999711 569435045 /nfs/dbraw/zinc/43/50/45/569435045.db2.gz YFQZMXLXHDBMFX-UHFFFAOYSA-N 0 0 445.471 4.867 50 5 IJBARN O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000003196735 569441449 /nfs/dbraw/zinc/44/14/49/569441449.db2.gz WLZFCAXXOZUNIL-UHFFFAOYSA-N 0 0 438.395 4.768 50 5 IJBARN O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003239108 569442496 /nfs/dbraw/zinc/44/24/96/569442496.db2.gz UGBITVWTMVUOON-UHFFFAOYSA-N 0 0 438.867 4.952 50 5 IJBARN CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000003243607 569442657 /nfs/dbraw/zinc/44/26/57/569442657.db2.gz LJVLXEYPLGAWKZ-UHFFFAOYSA-N 0 0 427.482 4.829 50 5 IJBARN CC1(C)Cc2cccc(OCC(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2O1 ZINC000003298385 569444867 /nfs/dbraw/zinc/44/48/67/569444867.db2.gz CHGCVEUKNHQHKM-UHFFFAOYSA-N 0 0 430.456 4.782 50 5 IJBARN C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003322808 569446013 /nfs/dbraw/zinc/44/60/13/569446013.db2.gz UPROBGVUTAAOGS-MRXNPFEDSA-N 0 0 441.443 4.994 50 5 IJBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000004177338 569460669 /nfs/dbraw/zinc/46/06/69/569460669.db2.gz STHUVHFWYDDGDI-CQSZACIVSA-N 0 0 429.542 4.857 50 5 IJBARN Cc1ccc(C2=N/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C(=O)O2)cc1[N+](=O)[O-] ZINC000008432100 569464211 /nfs/dbraw/zinc/46/42/11/569464211.db2.gz RQHMPQZMTNRWOD-MTJSOVHGSA-N 0 0 432.407 4.966 50 5 IJBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000008450922 569464924 /nfs/dbraw/zinc/46/49/24/569464924.db2.gz WHMZYYLJLWQPMR-UHFFFAOYSA-N 0 0 428.473 4.937 50 5 IJBARN CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNc1ccccc1[N+](=O)[O-] ZINC000040040422 569483471 /nfs/dbraw/zinc/48/34/71/569483471.db2.gz ADFHYMOQVGFQFD-UHFFFAOYSA-N 0 0 443.891 4.537 50 5 IJBARN COP(=O)(OC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccccc1Cl ZINC000008915128 569485477 /nfs/dbraw/zinc/48/54/77/569485477.db2.gz IOQKGPFNLGTMKN-UHFFFAOYSA-N 0 0 437.776 4.627 50 5 IJBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCCc1ccccc1 ZINC000008916441 569485738 /nfs/dbraw/zinc/48/57/38/569485738.db2.gz OQXVOZMNDNVADX-UHFFFAOYSA-N 0 0 445.412 4.796 50 5 IJBARN Cc1cccc2oc3cc(NCCN4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000008964815 569491271 /nfs/dbraw/zinc/49/12/71/569491271.db2.gz DRZXNZDHFHYGJK-UHFFFAOYSA-N 0 0 439.515 4.757 50 5 biogenic IJBARN CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009128721 569505509 /nfs/dbraw/zinc/50/55/09/569505509.db2.gz MWWHFURRFKMQSL-CQSZACIVSA-N 0 0 447.871 4.514 50 5 IJBARN CC[C@@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4ccccc4)n23)CO1 ZINC000009346336 569524172 /nfs/dbraw/zinc/52/41/72/569524172.db2.gz IFPNKPCBUDUBKC-NRFANRHFSA-N 0 0 436.566 4.520 50 5 IJBARN COc1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)c([N+](=O)[O-])c1 ZINC000009390355 569528610 /nfs/dbraw/zinc/52/86/10/569528610.db2.gz ZQZXWPUNKGEMSL-UHFFFAOYSA-N 0 0 431.242 4.537 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009414246 569531928 /nfs/dbraw/zinc/53/19/28/569531928.db2.gz YBAALMJJRPCLIX-UHFFFAOYSA-N 0 0 446.375 4.754 50 5 IJBARN O=C(COc1ccc(F)cc1)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009414307 569531998 /nfs/dbraw/zinc/53/19/98/569531998.db2.gz IAEDPUQRSLGOBJ-UHFFFAOYSA-N 0 0 449.394 4.750 50 5 IJBARN Cc1cc2nc(-c3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3O)oc2c(C)c1 ZINC000009420561 569532633 /nfs/dbraw/zinc/53/26/33/569532633.db2.gz BCXBWSJYGPIGTH-UHFFFAOYSA-N 0 0 433.420 4.743 50 5 IJBARN Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009427312 569533354 /nfs/dbraw/zinc/53/33/54/569533354.db2.gz BHMCGXWUPKVYQV-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009427960 569533459 /nfs/dbraw/zinc/53/34/59/569533459.db2.gz QBQDTGHRHZSQNH-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2c1 ZINC000009562458 569547296 /nfs/dbraw/zinc/54/72/96/569547296.db2.gz TZNVBRPDUHCFCS-UHFFFAOYSA-N 0 0 440.403 4.619 50 5 IJBARN CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1 ZINC000009593976 569550548 /nfs/dbraw/zinc/55/05/48/569550548.db2.gz KWESBEKFPVXHMV-GFCCVEGCSA-N 0 0 431.905 4.646 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1 ZINC000009679151 569559723 /nfs/dbraw/zinc/55/97/23/569559723.db2.gz MEGYABTWLJMGOK-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](OC(=O)c1cccnc1Cl)c1ccccc1 ZINC000009703620 569561359 /nfs/dbraw/zinc/56/13/59/569561359.db2.gz YMTZEASIVKHMHU-QGZVFWFLSA-N 0 0 446.246 4.833 50 5 IJBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl ZINC000009708233 569561843 /nfs/dbraw/zinc/56/18/43/569561843.db2.gz LHGFHMLZHUDEGK-LJQANCHMSA-N 0 0 427.913 4.844 50 5 IJBARN O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(c2nc3c(cccc3F)s2)CC1 ZINC000010166325 569578210 /nfs/dbraw/zinc/57/82/10/569578210.db2.gz YHNBNCZNQGJALN-UHFFFAOYSA-N 0 0 442.497 4.521 50 5 IJBARN CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000010187621 569578636 /nfs/dbraw/zinc/57/86/36/569578636.db2.gz YROFGADXJADAGD-UHFFFAOYSA-N 0 0 434.477 4.845 50 5 IJBARN O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1Cl ZINC000009569231 132231867 /nfs/dbraw/zinc/23/18/67/132231867.db2.gz JKZLAOIUKHNOAD-UHFFFAOYSA-N 0 0 425.828 4.687 50 5 IJBARN O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1Cl ZINC000009569228 132231897 /nfs/dbraw/zinc/23/18/97/132231897.db2.gz CHEXISYQDZKEBN-UHFFFAOYSA-N 0 0 425.828 4.687 50 5 IJBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)o1 ZINC000004063051 132269242 /nfs/dbraw/zinc/26/92/42/132269242.db2.gz ZNDZLJKRJXCQTP-UHFFFAOYSA-N 0 0 441.871 4.906 50 5 IJBARN Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009192295 132308138 /nfs/dbraw/zinc/30/81/38/132308138.db2.gz FGMGYAPHWZEDEV-UHFFFAOYSA-N 0 0 448.479 4.991 50 5 IJBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000009313291 132313620 /nfs/dbraw/zinc/31/36/20/132313620.db2.gz IKYJYKNCHZIGGN-UHFFFAOYSA-N 0 0 448.228 4.883 50 5 IJBARN Cc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])cc1C ZINC000009313301 132313636 /nfs/dbraw/zinc/31/36/36/132313636.db2.gz WPGTXLWFEWFROL-UHFFFAOYSA-N 0 0 432.528 4.787 50 5 IJBARN Cc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000010273865 132335447 /nfs/dbraw/zinc/33/54/47/132335447.db2.gz BVHGFPIKBCCNGB-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN CC(=O)N1N=C(COc2ccc(Cl)cc2Cl)O[C@@]1(C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000021091521 519638607 /nfs/dbraw/zinc/63/86/07/519638607.db2.gz WJOQVTCIKQPZFC-IBGZPJMESA-N 0 0 438.267 4.654 50 5 IJBARN CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000012550857 519709403 /nfs/dbraw/zinc/70/94/03/519709403.db2.gz UZTQCRJOOBYMIJ-UHFFFAOYSA-N 0 0 426.501 4.969 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2 ZINC000034736686 520221916 /nfs/dbraw/zinc/22/19/16/520221916.db2.gz IMZVRABGGAFPTB-QQBNSCQMSA-N 0 0 428.510 5.000 50 5 IJBARN CCOc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])cc1OC ZINC000012796828 520658670 /nfs/dbraw/zinc/65/86/70/520658670.db2.gz MDEOMWKTJWXSQP-AWEZNQCLSA-N 0 0 441.509 4.632 50 5 IJBARN CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1OC ZINC000012892885 520786637 /nfs/dbraw/zinc/78/66/37/520786637.db2.gz QWTRALOSAPCZFB-UHFFFAOYSA-N 0 0 441.509 4.632 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3cccc(C)c3)cc12 ZINC000001100688 521429406 /nfs/dbraw/zinc/42/94/06/521429406.db2.gz AFRCKVXSKLBXNR-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN COc1ccc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)cc1OC ZINC000033327028 523227543 /nfs/dbraw/zinc/22/75/43/523227543.db2.gz HXWUGZAAVRHESS-UHFFFAOYSA-N 0 0 427.436 4.817 50 5 IJBARN COCCCNc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3[nH]c(=O)c2s1 ZINC000020607326 523380815 /nfs/dbraw/zinc/38/08/15/523380815.db2.gz ZFUWRHPWMSMXTF-UHFFFAOYSA-N 0 0 428.461 4.523 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000245238467 523877691 /nfs/dbraw/zinc/87/76/91/523877691.db2.gz POLBAVPERPZROH-UPVQGACJSA-N 0 0 431.448 4.854 50 5 IJBARN CCc1ccc2oc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3O)nc2c1 ZINC000012856597 524060693 /nfs/dbraw/zinc/06/06/93/524060693.db2.gz DJLJLDMXYFFDTE-UHFFFAOYSA-N 0 0 433.420 4.689 50 5 IJBARN COc1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 ZINC000012312261 526143061 /nfs/dbraw/zinc/14/30/61/526143061.db2.gz OCINUDLMZSSONO-UYRXBGFRSA-N 0 0 449.850 4.897 50 5 IJBARN O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000012857531 526660939 /nfs/dbraw/zinc/66/09/39/526660939.db2.gz GFFBBPCUGDQUOT-ZDUSSCGKSA-N 0 0 446.326 4.987 50 5 IJBARN O=C(CSCc1ccc(Cl)c(Cl)c1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012693293 527022805 /nfs/dbraw/zinc/02/28/05/527022805.db2.gz XHJVLKJUESYIAY-UHFFFAOYSA-N 0 0 444.292 4.745 50 5 IJBARN O=C(CSc1nc2ccccc2c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000012139477 527062249 /nfs/dbraw/zinc/06/22/49/527062249.db2.gz KQZVHJPQMKGICJ-UHFFFAOYSA-N 0 0 431.536 4.968 50 5 IJBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000020738732 527117586 /nfs/dbraw/zinc/11/75/86/527117586.db2.gz IHBWIKFTAKNVKN-ROUUACIJSA-N 0 0 427.888 4.582 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2)c3=O)cc1 ZINC000002303453 555766815 /nfs/dbraw/zinc/76/68/15/555766815.db2.gz RPKLZUAEMUTHEE-UHFFFAOYSA-N 0 0 447.498 4.731 50 5 IJBARN O=C(NCCCc1ccccc1)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O ZINC000008879054 556230285 /nfs/dbraw/zinc/23/02/85/556230285.db2.gz IQWQHZRDNQLDIG-UHFFFAOYSA-N 0 0 431.495 4.955 50 5 biogenic IJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000229950452 556411813 /nfs/dbraw/zinc/41/18/13/556411813.db2.gz PGMOKPXIUVCHPT-OJJQZRKESA-N 0 0 426.472 4.591 50 5 IJBARN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013576605 556526427 /nfs/dbraw/zinc/52/64/27/556526427.db2.gz ZYEMZDIVVZOFEQ-MRXNPFEDSA-N 0 0 441.480 4.559 50 5 IJBARN COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1Cl ZINC000015821696 556554014 /nfs/dbraw/zinc/55/40/14/556554014.db2.gz GATDJXDRQOVTTP-UHFFFAOYSA-N 0 0 434.688 4.690 50 5 IJBARN COc1ccc(NS(=O)(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000013523528 556676388 /nfs/dbraw/zinc/67/63/88/556676388.db2.gz JCZSRWOVCHDIGE-UHFFFAOYSA-N 0 0 434.470 4.695 50 5 IJBARN Cc1ccc(C)c(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000013597853 556701401 /nfs/dbraw/zinc/70/14/01/556701401.db2.gz MXXRKQDEOQCTDQ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1ccc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)c([N+](=O)[O-])c1 ZINC000013643220 556705448 /nfs/dbraw/zinc/70/54/48/556705448.db2.gz HIEGKQHUCKCJTG-UHFFFAOYSA-N 0 0 446.488 4.944 50 5 IJBARN COC(=O)c1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000013749683 556724646 /nfs/dbraw/zinc/72/46/46/556724646.db2.gz IRIFTAIIXPTRIT-GGAORHGYSA-N 0 0 429.432 4.624 50 5 IJBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC(=O)N(Cc2ccccc2)c2ccccc21 ZINC000078868995 556735772 /nfs/dbraw/zinc/73/57/72/556735772.db2.gz FVSCYQKTSQTVCY-UHFFFAOYSA-N 0 0 435.867 4.832 50 5 IJBARN Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1 ZINC000059365865 556798820 /nfs/dbraw/zinc/79/88/20/556798820.db2.gz UELCISRTNFLYSE-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN O=C(Nc1ccccc1C(=O)N1CCc2sccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000023008960 556843023 /nfs/dbraw/zinc/84/30/23/556843023.db2.gz CSSBASIKTJPRDY-UHFFFAOYSA-N 0 0 441.896 4.761 50 5 IJBARN O=C(N[C@@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000019800792 556917867 /nfs/dbraw/zinc/91/78/67/556917867.db2.gz FZXMAUZERMUEHK-AWEZNQCLSA-N 0 0 445.715 4.743 50 5 IJBARN O=[N+]([O-])c1ccccc1COc1cccc(OCc2ccccc2[N+](=O)[O-])c1[N+](=O)[O-] ZINC000097977083 556995328 /nfs/dbraw/zinc/99/53/28/556995328.db2.gz HWQRNJOEDWXPJY-UHFFFAOYSA-N 0 0 425.353 4.569 50 5 IJBARN O=C(CN1c2ccccc2S[C@H](c2ccccc2)CC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017178404 557038138 /nfs/dbraw/zinc/03/81/38/557038138.db2.gz JPTUCRQIPGACQT-NRFANRHFSA-N 0 0 433.489 4.804 50 5 IJBARN CC(C)c1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2cnn(C(C)C)c2n1 ZINC000010901781 557084443 /nfs/dbraw/zinc/08/44/43/557084443.db2.gz QPGFONSSNWEONC-UHFFFAOYSA-N 0 0 429.908 4.969 50 5 IJBARN COc1cc(-c2nc3ccccc3c(Nc3cccc([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000000752833 557168657 /nfs/dbraw/zinc/16/86/57/557168657.db2.gz PJKYUMOJXIDSNU-UHFFFAOYSA-N 0 0 432.436 4.974 50 5 IJBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3c(C)cccc3c2=O)cc1 ZINC000101388399 557282441 /nfs/dbraw/zinc/28/24/41/557282441.db2.gz SPQPBKQXXYHGHT-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000878066 557841223 /nfs/dbraw/zinc/84/12/23/557841223.db2.gz VYYYOPLGEXJTBS-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN CCOC(=O)c1c(C)n(C[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc21 ZINC000000896350 557858912 /nfs/dbraw/zinc/85/89/12/557858912.db2.gz HIJHYCPFDGELSB-OAQYLSRUSA-N 0 0 434.448 4.627 50 5 IJBARN COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1 ZINC000002853536 562930288 /nfs/dbraw/zinc/93/02/88/562930288.db2.gz ZERHAWUHUUBVOK-UHFFFAOYSA-N 0 0 431.400 4.639 50 5 IJBARN Cc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1 ZINC000008586915 562950245 /nfs/dbraw/zinc/95/02/45/562950245.db2.gz CTSSLFFUGXEYCD-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2CCc2ccccc2)cc([N+](=O)[O-])c1 ZINC000008691436 562963446 /nfs/dbraw/zinc/96/34/46/562963446.db2.gz WLAPZCBPXKAQTR-UHFFFAOYSA-N 0 0 440.419 4.706 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(Br)cc1C(C)(C)C ZINC000000951454 568645039 /nfs/dbraw/zinc/64/50/39/568645039.db2.gz WULPWRWDPLTNIX-UHFFFAOYSA-N 0 0 437.290 4.681 50 5 IJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000000953149 568645099 /nfs/dbraw/zinc/64/50/99/568645099.db2.gz WZLXZBZZRSJHJZ-UHFFFAOYSA-N 0 0 426.450 4.518 50 5 IJBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000990454 568648243 /nfs/dbraw/zinc/64/82/43/568648243.db2.gz SSDGGRDKXCUSRO-UHFFFAOYSA-N 0 0 438.823 4.540 50 5 IJBARN CCOc1cc(C)ccc1OCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1CC ZINC000001074960 568654832 /nfs/dbraw/zinc/65/48/32/568654832.db2.gz PZLNJXKRUSJCBZ-UHFFFAOYSA-N 0 0 428.514 4.785 50 5 IJBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(F)cc1 ZINC000001113303 568659416 /nfs/dbraw/zinc/65/94/16/568659416.db2.gz DITFFSCXRMBABW-UHFFFAOYSA-N 0 0 449.467 4.712 50 5 IJBARN COC(=O)c1ccc(COc2ccc3c(c2)oc(=O)cc3-c2cccc([N+](=O)[O-])c2)cc1 ZINC000001128420 568660171 /nfs/dbraw/zinc/66/01/71/568660171.db2.gz GNRZEPPTOPWDGX-UHFFFAOYSA-N 0 0 431.400 4.734 50 5 IJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001145189 568660939 /nfs/dbraw/zinc/66/09/39/568660939.db2.gz OMYRDXRSVDOSCV-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001148543 568661087 /nfs/dbraw/zinc/66/10/87/568661087.db2.gz GZGYDHDHDOFYHK-KRWDZBQOSA-N 0 0 449.532 4.958 50 5 IJBARN Cc1cc(I)ccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001155109 568662553 /nfs/dbraw/zinc/66/25/53/568662553.db2.gz LFESLULIWFJDTL-XVNBXDOJSA-N 0 0 442.640 4.813 50 5 IJBARN Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cccc1[N+](=O)[O-] ZINC000001183194 568736045 /nfs/dbraw/zinc/73/60/45/568736045.db2.gz OKDHDAIGIYYPBF-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001194730 568736298 /nfs/dbraw/zinc/73/62/98/568736298.db2.gz WWJZMYCFWHTHJT-WJDWOHSUSA-N 0 0 439.221 4.962 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579140 568736439 /nfs/dbraw/zinc/73/64/39/568736439.db2.gz RVTLAANSORGHHA-GBXCKJPGSA-N 0 0 431.448 4.854 50 5 IJBARN O=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl ZINC000001207704 568737176 /nfs/dbraw/zinc/73/71/76/568737176.db2.gz QSYQGWBBORBXDB-IBGZPJMESA-N 0 0 434.926 4.838 50 5 IJBARN O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001215396 568737759 /nfs/dbraw/zinc/73/77/59/568737759.db2.gz AREPQPMRNKCHGZ-UHFFFAOYSA-N 0 0 428.235 4.888 50 5 IJBARN O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(c2nc3ccc(F)cc3s2)CC1 ZINC000015391673 568761667 /nfs/dbraw/zinc/76/16/67/568761667.db2.gz KQRALAUXFVWDRL-UHFFFAOYSA-N 0 0 442.497 4.521 50 5 IJBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004132881 568781209 /nfs/dbraw/zinc/78/12/09/568781209.db2.gz XLADFOPMLFJCTJ-UHFFFAOYSA-N 0 0 449.763 4.508 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)c(Cl)c1 ZINC000084421663 568798025 /nfs/dbraw/zinc/79/80/25/568798025.db2.gz DLPMUOQVPUDHHR-UHFFFAOYSA-N 0 0 432.908 4.833 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000006143782 568845814 /nfs/dbraw/zinc/84/58/14/568845814.db2.gz APRQFNBOJYVDLO-UHFFFAOYSA-N 0 0 430.355 4.591 50 5 IJBARN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nnc(C23CC4CC(CC(C4)C2)C3)s1 ZINC000015947184 568859278 /nfs/dbraw/zinc/85/92/78/568859278.db2.gz JKWKHPJXWQBRNU-GZDOSPBESA-N 0 0 442.566 4.693 50 5 IJBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001865323 568916973 /nfs/dbraw/zinc/91/69/73/568916973.db2.gz RIUOYAHCZWZXBM-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2ccccc2)sc([N+](=O)[O-])c1-c1ccc([N+](=O)[O-])cc1 ZINC000006599499 568934587 /nfs/dbraw/zinc/93/45/87/568934587.db2.gz FQPWDXOWZQHWPX-UHFFFAOYSA-N 0 0 441.421 4.661 50 5 IJBARN COc1ccc(N([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247650 568982268 /nfs/dbraw/zinc/98/22/68/568982268.db2.gz IPVLOVQJWJIBPK-INIZCTEOSA-N 0 0 442.493 4.569 50 5 IJBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 ZINC000017102178 569173671 /nfs/dbraw/zinc/17/36/71/569173671.db2.gz VAEOJEQRLHSMBY-DDBVPJQNSA-N 0 0 438.483 4.648 50 5 IJBARN O=C(CN1c2ccccc2S[C@@H](c2ccccc2)CC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017178406 569175501 /nfs/dbraw/zinc/17/55/01/569175501.db2.gz JPTUCRQIPGACQT-OAQYLSRUSA-N 0 0 433.489 4.804 50 5 IJBARN CCOc1ccc(C=C2SC(=S)NC2=O)cc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000027472586 569213957 /nfs/dbraw/zinc/21/39/57/569213957.db2.gz UEFWKPHBFXCLGQ-LICLKQGHSA-N 0 0 444.490 4.850 50 5 IJBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCOC)c3=O)cc1 ZINC000002313705 569272325 /nfs/dbraw/zinc/27/23/25/569272325.db2.gz NQAXNZHFNWKORP-UHFFFAOYSA-N 0 0 441.535 4.581 50 5 IJBARN CCOc1ccc(-n2c3ncn(-c4cccc(C)c4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002324360 569274301 /nfs/dbraw/zinc/27/43/01/569274301.db2.gz MXRYYQDGNKLFID-UHFFFAOYSA-N 0 0 447.498 4.980 50 5 IJBARN C[C@@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000002330155 569274550 /nfs/dbraw/zinc/27/45/50/569274550.db2.gz ZHPZYFRLPKFCEE-SFHVURJKSA-N 0 0 431.499 4.952 50 5 IJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)/C(=C/c1ccc(F)cc1)c1cccs1 ZINC000008880119 569291991 /nfs/dbraw/zinc/29/19/91/569291991.db2.gz DCDGWWFFQZGJSE-UFWORHAWSA-N 0 0 441.436 4.946 50 5 IJBARN COc1ccc(NC(=O)COc2ccc3ccccc3c2Br)c([N+](=O)[O-])c1 ZINC000009227146 569294518 /nfs/dbraw/zinc/29/45/18/569294518.db2.gz JQZBPVCQQZDWEU-UHFFFAOYSA-N 0 0 431.242 4.537 50 5 IJBARN CC[C@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000009260910 569294830 /nfs/dbraw/zinc/29/48/30/569294830.db2.gz UALPBKASMGNCSM-VAKHEIKFSA-N 0 0 429.454 4.626 50 5 IJBARN CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000009295920 569295063 /nfs/dbraw/zinc/29/50/63/569295063.db2.gz AZKGQPCLBSEJEO-YVLHZVERSA-N 0 0 448.884 4.892 50 5 IJBARN CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=S)cc1 ZINC000009295893 569295089 /nfs/dbraw/zinc/29/50/89/569295089.db2.gz AMDGRRXJCMNIFY-AQTBWJFISA-N 0 0 435.461 4.516 50 5 IJBARN O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009668078 569297614 /nfs/dbraw/zinc/29/76/14/569297614.db2.gz SWORZXBUEXVNLE-UHFFFAOYSA-N 0 0 427.464 4.991 50 5 IJBARN Cc1nc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1Br ZINC000010035118 569299197 /nfs/dbraw/zinc/29/91/97/569299197.db2.gz HYCXZZCCPQLPBS-YRNVUSSQSA-N 0 0 428.242 4.973 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000002401583 569299634 /nfs/dbraw/zinc/29/96/34/569299634.db2.gz YFHLFGUHWXIPMU-HNNXBMFYSA-N 0 0 427.508 4.880 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H](c2ccc(Br)cc2)N(C(C)C)C1=O ZINC000328595340 569317738 /nfs/dbraw/zinc/31/77/38/569317738.db2.gz RMVRDXMBEFLYGJ-KRWDZBQOSA-N 0 0 432.274 4.584 50 5 IJBARN O=C(CCc1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277050 569388745 /nfs/dbraw/zinc/38/87/45/569388745.db2.gz UANKZEWQAVIUIS-UHFFFAOYSA-N 0 0 448.523 4.981 50 5 IJBARN Cc1c2cc(Br)ccc2oc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002664621 569416522 /nfs/dbraw/zinc/41/65/22/569416522.db2.gz KWRHSHNGCOYBDZ-UHFFFAOYSA-N 0 0 448.225 4.635 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000002704788 569417259 /nfs/dbraw/zinc/41/72/59/569417259.db2.gz VAQMWBNHWCFMNG-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1cc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)ccc1[N+](=O)[O-] ZINC000002791314 569421528 /nfs/dbraw/zinc/42/15/28/569421528.db2.gz JKCBXARMLMTANF-UHFFFAOYSA-N 0 0 447.476 4.883 50 5 IJBARN O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002870269 569423732 /nfs/dbraw/zinc/42/37/32/569423732.db2.gz HSIAJLXXHUXCHS-OAQYLSRUSA-N 0 0 426.519 4.698 50 5 IJBARN NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCCC2 ZINC000002884294 569424080 /nfs/dbraw/zinc/42/40/80/569424080.db2.gz CGFUTKSYKJEJMY-UHFFFAOYSA-N 0 0 425.466 4.536 50 5 IJBARN O=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)c1ccccc1 ZINC000002968931 569433141 /nfs/dbraw/zinc/43/31/41/569433141.db2.gz QQENMYUKMDRPNI-UHFFFAOYSA-N 0 0 441.472 4.828 50 5 IJBARN O=C(NCc1ccc(Cl)cc1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F ZINC000003015959 569435543 /nfs/dbraw/zinc/43/55/43/569435543.db2.gz PAENQDFBWSZUCR-UHFFFAOYSA-N 0 0 432.785 4.943 50 5 IJBARN CCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000003066815 569439553 /nfs/dbraw/zinc/43/95/53/569439553.db2.gz FJZQXSRKIHMMPW-JWGURIENSA-N 0 0 447.491 4.850 50 5 IJBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])s1 ZINC000003187612 569441376 /nfs/dbraw/zinc/44/13/76/569441376.db2.gz CJZQOLMGLMSLAB-UHFFFAOYSA-N 0 0 431.267 4.902 50 5 IJBARN O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003300705 569445013 /nfs/dbraw/zinc/44/50/13/569445013.db2.gz LBCKDSODVLQOMJ-UHFFFAOYSA-N 0 0 440.839 4.623 50 5 IJBARN C[C@H](Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])[C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000217540774 569448283 /nfs/dbraw/zinc/44/82/83/569448283.db2.gz BKGQDHJNBGUGPK-QXSWSUPYSA-N 0 0 429.395 4.654 50 5 IJBARN CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1 ZINC000003400211 569449592 /nfs/dbraw/zinc/44/95/92/569449592.db2.gz NJSBCOXLQNEBBY-CQSZACIVSA-N 0 0 439.493 4.773 50 5 IJBARN CCN(c1cccc(C)c1)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003626200 569455184 /nfs/dbraw/zinc/45/51/84/569455184.db2.gz PXQMRTAHVVGGOA-HSZRJFAPSA-N 0 0 439.512 4.648 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 ZINC000004290376 569461805 /nfs/dbraw/zinc/46/18/05/569461805.db2.gz KARLZYSLIMWUDG-UKTHLTGXSA-N 0 0 434.448 4.843 50 5 IJBARN CCCCCn1c2ccccc2nc1[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008740704 569472478 /nfs/dbraw/zinc/47/24/78/569472478.db2.gz WRSAVSUWHWLHEM-CQSZACIVSA-N 0 0 425.445 4.534 50 5 IJBARN COc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)c(OC)c1 ZINC000008760668 569474230 /nfs/dbraw/zinc/47/42/30/569474230.db2.gz YLJPMYSLMNYXBM-UHFFFAOYSA-N 0 0 444.516 4.784 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000008827408 569477656 /nfs/dbraw/zinc/47/76/56/569477656.db2.gz VBOAWDAPHONDHZ-LJQANCHMSA-N 0 0 447.472 4.833 50 5 IJBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000009158226 569508481 /nfs/dbraw/zinc/50/84/81/569508481.db2.gz BOUXTUYOOMQXSJ-ZDUSSCGKSA-N 0 0 433.899 4.917 50 5 IJBARN COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000009201770 569511219 /nfs/dbraw/zinc/51/12/19/569511219.db2.gz CTQAYMHFKXZUHE-GFCCVEGCSA-N 0 0 432.889 4.562 50 5 IJBARN Cc1ccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)cc1C ZINC000009316538 569522251 /nfs/dbraw/zinc/52/22/51/569522251.db2.gz HTGIZJDDTPUEMW-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000009424515 569533164 /nfs/dbraw/zinc/53/31/64/569533164.db2.gz QRAJIDDKRVXPJY-RMKNXTFCSA-N 0 0 438.783 4.619 50 5 IJBARN Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009428614 569533551 /nfs/dbraw/zinc/53/35/51/569533551.db2.gz RRHPGGBTESHXSN-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009647121 569556390 /nfs/dbraw/zinc/55/63/90/569556390.db2.gz LZJUYRZWZLDOHL-SECBINFHSA-N 0 0 440.378 4.815 50 5 IJBARN COc1cccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000009829701 569570091 /nfs/dbraw/zinc/57/00/91/569570091.db2.gz JEUIWFVHESHYDK-ZHACJKMWSA-N 0 0 446.488 4.855 50 5 IJBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCc4cccc(Cl)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000096236007 193940212 /nfs/dbraw/zinc/94/02/12/193940212.db2.gz LBMLBTHEZYCUIN-FSPWUOQZSA-N 0 0 427.888 4.786 50 5 IJBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccco1 ZINC000096277006 193952779 /nfs/dbraw/zinc/95/27/79/193952779.db2.gz BHCZXGZLKPCFGU-MRXNPFEDSA-N 0 0 432.436 4.684 50 5 IJBARN O=[N+]([O-])c1ccc(-c2csc(N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000008815681 132294856 /nfs/dbraw/zinc/29/48/56/132294856.db2.gz DWCXHMDRQVMNKV-UHFFFAOYSA-N 0 0 445.888 4.607 50 5 IJBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000008837083 132295692 /nfs/dbraw/zinc/29/56/92/132295692.db2.gz BURJWFGIFZEIIP-UHFFFAOYSA-N 0 0 449.763 4.508 50 5 IJBARN CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000008837130 132295705 /nfs/dbraw/zinc/29/57/05/132295705.db2.gz IBTXYTZJSBJBFT-SELVFMLMSA-N 0 0 440.588 4.670 50 5 IJBARN CC(C)(C)c1ccc2[nH]c3c(cc(NCCO)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000012381761 519051969 /nfs/dbraw/zinc/05/19/69/519051969.db2.gz YPXPLSRSMFMZJR-UHFFFAOYSA-N 0 0 428.488 4.643 50 5 IJBARN CCCCNc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1[N+](=O)[O-] ZINC000020897820 520695460 /nfs/dbraw/zinc/69/54/60/520695460.db2.gz GLXJCWOYZNPPSS-UHFFFAOYSA-N 0 0 428.445 4.550 50 5 IJBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)COc1ccccc1 ZINC000012599941 521609200 /nfs/dbraw/zinc/60/92/00/521609200.db2.gz XNLSNJICXCUFIF-UHFFFAOYSA-N 0 0 426.450 4.518 50 5 IJBARN COc1ccc(-c2noc(-c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000020897793 523276823 /nfs/dbraw/zinc/27/68/23/523276823.db2.gz SIOZNLMTCMRUEY-UHFFFAOYSA-N 0 0 432.436 4.941 50 5 IJBARN CN(Cc1cccc(F)c1)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012553865 523309501 /nfs/dbraw/zinc/30/95/01/523309501.db2.gz UREKMALWFKMRGL-UHFFFAOYSA-N 0 0 439.409 4.628 50 5 IJBARN C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1sccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012380750 525931693 /nfs/dbraw/zinc/93/16/93/525931693.db2.gz LRKVGEGFJVAWES-LLVKDONJSA-N 0 0 447.419 4.593 50 5 IJBARN C[C@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000018532360 525971145 /nfs/dbraw/zinc/97/11/45/525971145.db2.gz ZMJDZDMIRIVWEQ-VIFPVBQESA-N 0 0 439.280 4.826 50 5 IJBARN C[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000022239302 526174994 /nfs/dbraw/zinc/17/49/94/526174994.db2.gz SAFUDDPKDOOQRG-INIZCTEOSA-N 0 0 427.529 4.984 50 5 IJBARN Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000035537681 526199660 /nfs/dbraw/zinc/19/96/60/526199660.db2.gz DNZDHGMAWYOVAJ-NRFANRHFSA-N 0 0 428.448 4.667 50 5 IJBARN CCOC(=O)c1sc2nc3c4ccccc4c(-c4ccc(C)cc4)nn3c(=O)c2c1C ZINC000000947679 555588247 /nfs/dbraw/zinc/58/82/47/555588247.db2.gz JEFXAYWEVQBBNU-UHFFFAOYSA-N 0 0 429.501 4.918 50 5 IJBARN O=c1oc(-c2ccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)cc2)nc2ccccc21 ZINC000002154277 555750195 /nfs/dbraw/zinc/75/01/95/555750195.db2.gz ULUCNIPPGDMUTJ-UHFFFAOYSA-N 0 0 444.446 4.673 50 5 IJBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002998946 555877343 /nfs/dbraw/zinc/87/73/43/555877343.db2.gz DDWRSVSCGOLCJP-JOCHJYFZSA-N 0 0 445.471 4.947 50 5 IJBARN CCc1ccc(N2C[C@@H](C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)CC2=O)cc1 ZINC000013131631 556480684 /nfs/dbraw/zinc/48/06/84/556480684.db2.gz GBLCFNBXBQCEDK-IBGZPJMESA-N 0 0 441.483 4.605 50 5 IJBARN O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000011073823 556518990 /nfs/dbraw/zinc/51/89/90/556518990.db2.gz UNCDFTMMMHHDNV-UHFFFAOYSA-N 0 0 426.270 4.768 50 5 IJBARN COc1ccc(Cn2ccc3nc4ccn(CCC5=CCCCC5)c(=O)c4cc3c2=O)cc1 ZINC000040398805 556640602 /nfs/dbraw/zinc/64/06/02/556640602.db2.gz JRBSKSFJUSDIKF-UHFFFAOYSA-N 0 0 441.531 4.659 50 5 IJBARN O=C(Nc1ccc2ccccc2c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1 ZINC000013763514 556727982 /nfs/dbraw/zinc/72/79/82/556727982.db2.gz PGEKHQDXFYSANL-KGENOOAVSA-N 0 0 427.416 4.751 50 5 IJBARN CCCCSc1nnc2c(n1)O[C@H](/C=C\c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000034138180 556790998 /nfs/dbraw/zinc/79/09/98/556790998.db2.gz VNHLHHSLPGMIHM-SIJIIQCFSA-N 0 0 425.470 4.776 50 5 IJBARN CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3ccccc3[N+](=O)[O-])ccc21 ZINC000003229732 556806103 /nfs/dbraw/zinc/80/61/03/556806103.db2.gz GZIORXBZMJLIRQ-SDNWHVSQSA-N 0 0 443.459 4.918 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(-c2ccc(Cl)cc2)no1 ZINC000011278465 557033141 /nfs/dbraw/zinc/03/31/41/557033141.db2.gz BQBXAJCCKRHBJY-UHFFFAOYSA-N 0 0 445.862 4.602 50 5 IJBARN Cc1ccc(C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cc1[N+](=O)[O-] ZINC000048339836 557070242 /nfs/dbraw/zinc/07/02/42/557070242.db2.gz FKJAHYWBSXDWEJ-UHFFFAOYSA-N 0 0 440.297 4.903 50 5 IJBARN O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000000652368 557125290 /nfs/dbraw/zinc/12/52/90/557125290.db2.gz NIHJQLQPSZDXKP-UHFFFAOYSA-N 0 0 428.473 4.937 50 5 IJBARN O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000000725905 557154550 /nfs/dbraw/zinc/15/45/50/557154550.db2.gz HMDFEIRWJLBQAN-UHFFFAOYSA-N 0 0 441.226 4.933 50 5 IJBARN C[C@@H]1CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCN1C(=O)OC(C)(C)C ZINC000072297198 557207692 /nfs/dbraw/zinc/20/76/92/557207692.db2.gz JRUYLNHDNSTICF-CYBMUJFWSA-N 0 0 449.891 4.590 50 5 IJBARN CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014273315 557332413 /nfs/dbraw/zinc/33/24/13/557332413.db2.gz VIHUATDMGWEOGM-CYBMUJFWSA-N 0 0 445.541 4.557 50 5 IJBARN COc1ccc(Br)cc1-c1nc(COc2ccc(C)nc2[N+](=O)[O-])cs1 ZINC000018400691 557512488 /nfs/dbraw/zinc/51/24/88/557512488.db2.gz QQKREILLZCROHY-UHFFFAOYSA-N 0 0 436.287 4.772 50 5 IJBARN COc1ccccc1-n1cnc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002197446 562926184 /nfs/dbraw/zinc/92/61/84/562926184.db2.gz IGGHEPUZZLYQLJ-UHFFFAOYSA-N 0 0 447.498 4.535 50 5 IJBARN COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12 ZINC000002630140 562928796 /nfs/dbraw/zinc/92/87/96/562928796.db2.gz VGGGHCZECYZGQC-DHZHZOJOSA-N 0 0 446.415 4.698 50 5 IJBARN CC(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008673768 562961285 /nfs/dbraw/zinc/96/12/85/562961285.db2.gz WGXYPGABRAVDMW-UHFFFAOYSA-N 0 0 431.452 4.870 50 5 IJBARN O=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2 ZINC000019770580 563022972 /nfs/dbraw/zinc/02/29/72/563022972.db2.gz WFVWTRNJTXQDJW-CHAWVXOGSA-N 0 0 437.279 4.630 50 5 IJBARN O=C1S/C(=C\c2ccc(Br)s2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000000980045 568647596 /nfs/dbraw/zinc/64/75/96/568647596.db2.gz CXDSBYGYJPXZAQ-GHXNOFRVSA-N 0 0 425.285 4.655 50 5 IJBARN CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1 ZINC000001088282 568657016 /nfs/dbraw/zinc/65/70/16/568657016.db2.gz LUAVZPLYDMIAHK-UHFFFAOYSA-N 0 0 433.493 4.929 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000001098863 568658324 /nfs/dbraw/zinc/65/83/24/568658324.db2.gz ZOOZQHRQKINBRF-UHFFFAOYSA-N 0 0 434.473 4.908 50 5 IJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1Cl ZINC000001146041 568661098 /nfs/dbraw/zinc/66/10/98/568661098.db2.gz WUWDHWYKUTXVTN-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN COc1ccccc1-c1c(C)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O ZINC000001123694 568661364 /nfs/dbraw/zinc/66/13/64/568661364.db2.gz LUZMGRRYBOISMX-UHFFFAOYSA-N 0 0 431.400 4.904 50 5 biogenic IJBARN COc1cc(C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OC ZINC000001136406 568661800 /nfs/dbraw/zinc/66/18/00/568661800.db2.gz AJHUWZMANANBSX-UHFFFAOYSA-N 0 0 439.420 4.770 50 5 IJBARN Cc1ccc(Cl)cc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001136357 568661907 /nfs/dbraw/zinc/66/19/07/568661907.db2.gz VONRYFHVSFZKRQ-UHFFFAOYSA-N 0 0 430.869 4.642 50 5 IJBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)cc1 ZINC000001199367 568736746 /nfs/dbraw/zinc/73/67/46/568736746.db2.gz SLSQYMISHPHQPZ-BKUYFWCQSA-N 0 0 435.867 4.966 50 5 IJBARN Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000015633885 568800202 /nfs/dbraw/zinc/80/02/02/568800202.db2.gz VAUIHBAVHCMSLK-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N2NC(C(F)(F)F)=C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006075352 568820646 /nfs/dbraw/zinc/82/06/46/568820646.db2.gz MYQOODGBTUGQKK-HXUWFJFHSA-N 0 0 435.402 4.502 50 5 IJBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2 ZINC000006077238 568821268 /nfs/dbraw/zinc/82/12/68/568821268.db2.gz KLZQMMNRSGCZAZ-IBGZPJMESA-N 0 0 446.257 4.795 50 5 IJBARN CCOc1ccc2nc3sc(C(=O)Nc4ccc([N+](=O)[O-])cc4OC)c(N)c3cc2c1 ZINC000006134268 568845058 /nfs/dbraw/zinc/84/50/58/568845058.db2.gz LZTMZMYFVNKCPR-UHFFFAOYSA-N 0 0 438.465 4.600 50 5 IJBARN Cc1sc2c(c1C)c(=O)[nH]c1c(C(=O)NC3CCCCC3)c3nc4ccccc4nc3n12 ZINC000006143833 568845793 /nfs/dbraw/zinc/84/57/93/568845793.db2.gz QNJPFQMACCJDEL-UHFFFAOYSA-N 0 0 445.548 4.618 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1cccs1)c1ccccc1 ZINC000015982063 568861715 /nfs/dbraw/zinc/86/17/15/568861715.db2.gz KAERQQOQTZLGFA-GOSISDBHSA-N 0 0 446.326 4.888 50 5 IJBARN CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000016497093 568919358 /nfs/dbraw/zinc/91/93/58/568919358.db2.gz SMLIOBJYKDLJPI-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001962730 568923948 /nfs/dbraw/zinc/92/39/48/568923948.db2.gz BKJOOUPHFAANJJ-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN COc1ccc(-c2nn3c(Nc4ccc(Cl)cc4)nc4ccccc4c3nc2=O)cc1 ZINC000089453945 568925378 /nfs/dbraw/zinc/92/53/78/568925378.db2.gz SGPOPUDGYCDAIJ-UHFFFAOYSA-N 0 0 429.867 4.710 50 5 IJBARN CSCC[C@H](NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc2ccccc2[nH]1 ZINC000016695432 568938129 /nfs/dbraw/zinc/93/81/29/568938129.db2.gz YOOINRZGXQIGCZ-KRWDZBQOSA-N 0 0 436.493 4.955 50 5 IJBARN COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)c1 ZINC000002064359 568941118 /nfs/dbraw/zinc/94/11/18/568941118.db2.gz UMMXLUAJGVBZFP-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002067706 568941198 /nfs/dbraw/zinc/94/11/98/568941198.db2.gz GSBPZCLTUSQBEO-UHFFFAOYSA-N 0 0 430.376 4.641 50 5 IJBARN COc1ccc(CN(C(=O)COc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006973578 569114210 /nfs/dbraw/zinc/11/42/10/569114210.db2.gz CBBWFONUKFKTPV-UHFFFAOYSA-N 0 0 426.856 4.869 50 5 IJBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059768 569152282 /nfs/dbraw/zinc/15/22/82/569152282.db2.gz HEEGZWWWJXZAJE-FGZHOGPDSA-N 0 0 425.448 4.568 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059778 569152334 /nfs/dbraw/zinc/15/23/34/569152334.db2.gz KWYNUJKVCACJPF-FCHUYYIVSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060321 569152479 /nfs/dbraw/zinc/15/24/79/569152479.db2.gz HMCNJUZWIOTTIO-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060318 569152494 /nfs/dbraw/zinc/15/24/94/569152494.db2.gz DWQYBGOYPLVMPB-XZOQPEGZSA-N 0 0 439.475 4.876 50 5 IJBARN CCOc1ccc2nc(N(Cc3ccncc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000010254298 569154045 /nfs/dbraw/zinc/15/40/45/569154045.db2.gz DNYYFXKAIMOHIY-UHFFFAOYSA-N 0 0 440.506 4.907 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000013322558 569155084 /nfs/dbraw/zinc/15/50/84/569155084.db2.gz OEZBCTQDIGERBB-JTQLQIEISA-N 0 0 435.933 4.812 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2CC(C)C)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002246572 569214527 /nfs/dbraw/zinc/21/45/27/569214527.db2.gz HIMXVIDLJJLROH-UHFFFAOYSA-N 0 0 431.927 4.961 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(I)ccc1Cl ZINC000027501078 569216610 /nfs/dbraw/zinc/21/66/10/569216610.db2.gz CLLRKRTXPIMFBJ-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002308622 569272058 /nfs/dbraw/zinc/27/20/58/569272058.db2.gz VVYCALPYKPSIRX-UHFFFAOYSA-N 0 0 441.535 4.850 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009425443 569296068 /nfs/dbraw/zinc/29/60/68/569296068.db2.gz QXIIYRSAALKDIP-GBXCKJPGSA-N 0 0 431.448 4.854 50 5 IJBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002408299 569300261 /nfs/dbraw/zinc/30/02/61/569300261.db2.gz NNOYDCFAXMVZCK-UHFFFAOYSA-N 0 0 448.324 4.765 50 5 IJBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)CC)c3=O)cc1 ZINC000002425642 569302453 /nfs/dbraw/zinc/30/24/53/569302453.db2.gz YYGSYJHNSBXEPB-HNNXBMFYSA-N 0 0 427.508 4.962 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c1=O ZINC000002426533 569302594 /nfs/dbraw/zinc/30/25/94/569302594.db2.gz RNBHOFHYGRMMPD-UHFFFAOYSA-N 0 0 441.535 4.635 50 5 IJBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc2ccccc2c1 ZINC000020095286 569304522 /nfs/dbraw/zinc/30/45/22/569304522.db2.gz GENTZCMUMLWISV-UHFFFAOYSA-N 0 0 432.432 4.510 50 5 IJBARN CC(C)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(O)c(C(C)C)c1 ZINC000013075920 569309193 /nfs/dbraw/zinc/30/91/93/569309193.db2.gz INLHCSHUINTUGM-UHFFFAOYSA-N 0 0 425.441 4.954 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@H](C)C2)cc1 ZINC000020108243 569334321 /nfs/dbraw/zinc/33/43/21/569334321.db2.gz GDTJARVTKFOISF-QMHKHESXSA-N 0 0 439.512 4.859 50 5 IJBARN COc1cc(CNc2c[nH]nc2-c2ccccn2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000095467787 569371245 /nfs/dbraw/zinc/37/12/45/569371245.db2.gz AYTKESKNOKAMMS-UHFFFAOYSA-N 0 0 431.452 4.580 50 5 IJBARN CCc1cccc2c([C@@H](CC(=O)NCCc3ccccn3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276487 569388513 /nfs/dbraw/zinc/38/85/13/569388513.db2.gz OSMSAFSPWRGFOS-QFIPXVFZSA-N 0 0 442.519 4.914 50 5 IJBARN CC[C@@H](C)N(CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096276167 569388524 /nfs/dbraw/zinc/38/85/24/569388524.db2.gz ATRWOHBXRCHGPN-CQSZACIVSA-N 0 0 428.876 4.782 50 5 IJBARN CC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277427 569388749 /nfs/dbraw/zinc/38/87/49/569388749.db2.gz HFMCGRCOBQUIBI-UHFFFAOYSA-N 0 0 448.401 4.757 50 5 IJBARN O=C(c1cccc(F)c1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096292188 569391227 /nfs/dbraw/zinc/39/12/27/569391227.db2.gz CAJJKTGCECJQRB-UHFFFAOYSA-N 0 0 446.438 4.669 50 5 IJBARN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)NC1CC1 ZINC000096294110 569391752 /nfs/dbraw/zinc/39/17/52/569391752.db2.gz RPNDEMDGAMGTAA-UHFFFAOYSA-N 0 0 426.476 4.788 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1C ZINC000002506215 569405986 /nfs/dbraw/zinc/40/59/86/569405986.db2.gz YWCUINKCKLMEKV-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCc3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000002793631 569421524 /nfs/dbraw/zinc/42/15/24/569421524.db2.gz YNERATCDTOUFOF-UHFFFAOYSA-N 0 0 434.525 4.620 50 5 IJBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1ccccc1Cl ZINC000002817998 569422929 /nfs/dbraw/zinc/42/29/29/569422929.db2.gz RNDGEEUGXFNFAI-UHFFFAOYSA-N 0 0 434.823 4.554 50 5 IJBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 ZINC000002861767 569423647 /nfs/dbraw/zinc/42/36/47/569423647.db2.gz ZOKGTFBLKHIUSY-NRFANRHFSA-N 0 0 430.391 4.586 50 5 IJBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000002881401 569423953 /nfs/dbraw/zinc/42/39/53/569423953.db2.gz PMPIQVSSGIVSFN-UHFFFAOYSA-N 0 0 448.483 4.637 50 5 IJBARN CCc1sc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)nc1-c1cccs1 ZINC000002951669 569432171 /nfs/dbraw/zinc/43/21/71/569432171.db2.gz MKBXFVFIAYXPFF-UHFFFAOYSA-N 0 0 427.463 4.701 50 5 IJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000002984056 569433718 /nfs/dbraw/zinc/43/37/18/569433718.db2.gz PZANKUUPPABDCA-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccccc1 ZINC000003066757 569439562 /nfs/dbraw/zinc/43/95/62/569439562.db2.gz HKCACSKCGOEAPR-UHFFFAOYSA-N 0 0 431.385 4.753 50 5 IJBARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc32)cc1 ZINC000003404102 569449903 /nfs/dbraw/zinc/44/99/03/569449903.db2.gz DXMVUBDUPBJFLH-JOCHJYFZSA-N 0 0 428.492 4.704 50 5 IJBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003658978 569455861 /nfs/dbraw/zinc/45/58/61/569455861.db2.gz WOVFZYFXCBHHBC-BOPFTXTBSA-N 0 0 439.221 4.962 50 5 IJBARN COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008626776 569469431 /nfs/dbraw/zinc/46/94/31/569469431.db2.gz YWKZVXGHLJRJFA-UHFFFAOYSA-N 0 0 448.646 4.534 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21 ZINC000008720886 569471624 /nfs/dbraw/zinc/47/16/24/569471624.db2.gz RWECMNQGZZYHGX-UHFFFAOYSA-N 0 0 443.415 4.800 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008816783 569476848 /nfs/dbraw/zinc/47/68/48/569476848.db2.gz POLBAVPERPZROH-LADGPHEKSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000008827409 569477643 /nfs/dbraw/zinc/47/76/43/569477643.db2.gz VBOAWDAPHONDHZ-IBGZPJMESA-N 0 0 447.472 4.833 50 5 IJBARN Cc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc42)CC3)cc1[N+](=O)[O-] ZINC000008834521 569477894 /nfs/dbraw/zinc/47/78/94/569477894.db2.gz FMNBDAHCILRHNB-QFIPXVFZSA-N 0 0 440.546 4.591 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000009088034 569500867 /nfs/dbraw/zinc/50/08/67/569500867.db2.gz HHYWIRMIZUXHSQ-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000009111600 569502360 /nfs/dbraw/zinc/50/23/60/569502360.db2.gz GYXVHJIRCCRLEK-GFCCVEGCSA-N 0 0 448.870 4.816 50 5 IJBARN C[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009127693 569505257 /nfs/dbraw/zinc/50/52/57/569505257.db2.gz DYIHZDKIJDWWRE-LLVKDONJSA-N 0 0 431.857 4.556 50 5 IJBARN CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1 ZINC000009233157 569513835 /nfs/dbraw/zinc/51/38/35/569513835.db2.gz VZMMBSJFWMLBET-YBFXNURJSA-N 0 0 428.466 4.629 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(Cc1ccco1)C3=O ZINC000009357698 569525617 /nfs/dbraw/zinc/52/56/17/569525617.db2.gz RXNMHFAUGOJPNU-OAQYLSRUSA-N 0 0 430.416 4.656 50 5 IJBARN COc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1[N+](=O)[O-] ZINC000009583857 569549352 /nfs/dbraw/zinc/54/93/52/569549352.db2.gz BUOQMXKQXVQWEN-UHFFFAOYSA-N 0 0 438.461 4.550 50 5 IJBARN CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])s1 ZINC000009616786 569553315 /nfs/dbraw/zinc/55/33/15/569553315.db2.gz LAFLNQOEPSGOIC-GFCCVEGCSA-N 0 0 445.526 4.708 50 5 IJBARN Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)C(C)C)cc1 ZINC000009632575 569554020 /nfs/dbraw/zinc/55/40/20/569554020.db2.gz FCJBHBPVALJMOM-VWLOTQADSA-N 0 0 443.499 4.752 50 5 IJBARN CC(=O)N(c1nc(COC(=O)c2ccc([N+](=O)[O-])s2)cs1)c1ccc(C)c(C)c1 ZINC000009765444 569566805 /nfs/dbraw/zinc/56/68/05/569566805.db2.gz HFELSPIOUAXGQB-UHFFFAOYSA-N 0 0 431.495 4.771 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000009792833 569568279 /nfs/dbraw/zinc/56/82/79/569568279.db2.gz QEMPXLLBEFYYLG-HNNXBMFYSA-N 0 0 449.463 4.635 50 5 IJBARN COc1ccc2nc(N(Cc3cccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009829672 569570102 /nfs/dbraw/zinc/57/01/02/569570102.db2.gz QJNOYSBKWRSBGM-JXMROGBWSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(Nc1c2ccccc2oc1C(=O)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000010233250 569579576 /nfs/dbraw/zinc/57/95/76/569579576.db2.gz QJDZWYZHZLOCBX-UHFFFAOYSA-N 0 0 444.399 4.596 50 5 IJBARN O=C(C[C@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCc1ccncc1 ZINC000096276656 193952433 /nfs/dbraw/zinc/95/24/33/193952433.db2.gz POCAEGHFNDSNHO-FQEVSTJZSA-N 0 0 428.492 4.894 50 5 IJBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)c1 ZINC000008816635 132294839 /nfs/dbraw/zinc/29/48/39/132294839.db2.gz QPGVJUNBQNCFMT-UHFFFAOYSA-N 0 0 444.535 4.520 50 5 IJBARN CCOc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])cc1 ZINC000009312852 132313477 /nfs/dbraw/zinc/31/34/77/132313477.db2.gz OFHNRZRVDPWFHU-UHFFFAOYSA-N 0 0 448.527 4.568 50 5 IJBARN COc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)Nc2ccc(F)cc2)cc1 ZINC000035727328 523341172 /nfs/dbraw/zinc/34/11/72/523341172.db2.gz HGLYUADIASCSIC-UHFFFAOYSA-N 0 0 432.411 4.848 50 5 IJBARN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000035912305 524390458 /nfs/dbraw/zinc/39/04/58/524390458.db2.gz ATAQGXZGRGWGNN-HSZRJFAPSA-N 0 0 449.488 4.634 50 5 IJBARN Cc1ccc(Cl)cc1NC(=O)c1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12 ZINC000012342164 524754705 /nfs/dbraw/zinc/75/47/05/524754705.db2.gz HHCXLYAPZLFGLW-UHFFFAOYSA-N 0 0 448.866 4.875 50 5 IJBARN C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012517161 524913368 /nfs/dbraw/zinc/91/33/68/524913368.db2.gz WFPXLOAGJBHUHZ-ZDUSSCGKSA-N 0 0 439.409 4.847 50 5 IJBARN Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1 ZINC000012856127 525861850 /nfs/dbraw/zinc/86/18/50/525861850.db2.gz ULQZXSJPSJLGPN-UHFFFAOYSA-N 0 0 443.463 4.959 50 5 IJBARN Cc1c2ccccc2oc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012542401 525983475 /nfs/dbraw/zinc/98/34/75/525983475.db2.gz CIPQETSZYKDDFT-NSHDSACASA-N 0 0 436.342 4.852 50 5 IJBARN Cc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000035537684 526211324 /nfs/dbraw/zinc/21/13/24/526211324.db2.gz DNZDHGMAWYOVAJ-OAQYLSRUSA-N 0 0 428.448 4.667 50 5 IJBARN O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012870786 526814487 /nfs/dbraw/zinc/81/44/87/526814487.db2.gz DCPFGJSOHSURRZ-LJQANCHMSA-N 0 0 433.942 4.957 50 5 IJBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000012601672 527453690 /nfs/dbraw/zinc/45/36/90/527453690.db2.gz MFFYQUPRNWJZRX-QFIPXVFZSA-N 0 0 445.454 4.730 50 5 IJBARN O=C(/C=C\c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)Nc1ccc2c(c1)OCO2 ZINC000012844362 527656681 /nfs/dbraw/zinc/65/66/81/527656681.db2.gz YIVLWIOBCZVWII-DAXSKMNVSA-N 0 0 449.375 4.676 50 5 IJBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002312862 555767847 /nfs/dbraw/zinc/76/78/47/555767847.db2.gz BBODGCDGZSBEJG-UHFFFAOYSA-N 0 0 448.324 4.846 50 5 IJBARN Cn1nccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643847 556543261 /nfs/dbraw/zinc/54/32/61/556543261.db2.gz CMAHOVIAGGRRSM-UHFFFAOYSA-N 0 0 433.447 4.892 50 5 IJBARN O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000032976537 556600661 /nfs/dbraw/zinc/60/06/61/556600661.db2.gz JXBJIDFCMYJKTE-UHFFFAOYSA-N 0 0 440.765 4.627 50 5 IJBARN CC(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000033000256 556653707 /nfs/dbraw/zinc/65/37/07/556653707.db2.gz RZNVSCQBTSJABP-UHFFFAOYSA-N 0 0 431.452 4.870 50 5 IJBARN CCOC(=O)N1CC[C@@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242309 556658873 /nfs/dbraw/zinc/65/88/73/556658873.db2.gz MMJJNHOIVCGAAP-INIZCTEOSA-N 0 0 437.949 4.790 50 5 in-vivo IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(C)cc1)OC2=O ZINC000011851805 556661512 /nfs/dbraw/zinc/66/15/12/556661512.db2.gz FJIFYBOBIPQWRT-NRFANRHFSA-N 0 0 432.432 4.618 50 5 IJBARN COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc([N+](=O)[O-])o2)cc1 ZINC000019318780 556736124 /nfs/dbraw/zinc/73/61/24/556736124.db2.gz JTAYDDBVTLOJER-UHFFFAOYSA-N 0 0 437.496 4.612 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1sc2ccccc2c1Cl ZINC000003240327 556806577 /nfs/dbraw/zinc/80/65/77/556806577.db2.gz RRBXBNFPCVUEMC-SNVBAGLBSA-N 0 0 434.857 4.656 50 5 IJBARN CCCCn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007475 557019520 /nfs/dbraw/zinc/01/95/20/557019520.db2.gz CEWGZFOOPAMREB-UHFFFAOYSA-N 0 0 435.528 4.983 50 5 IJBARN Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(Cc3ccc([N+](=O)[O-])cc3)c2n1 ZINC000046053753 557027005 /nfs/dbraw/zinc/02/70/05/557027005.db2.gz UKVRIHCSIQKBSS-UHFFFAOYSA-N 0 0 433.851 4.546 50 5 IJBARN CCOc1ccc(C(=O)Nc2ccc3[nH]c(Cc4ccccc4F)nc3c2)cc1[N+](=O)[O-] ZINC000048361629 557073616 /nfs/dbraw/zinc/07/36/16/557073616.db2.gz SVLFZVOMLGJXAZ-UHFFFAOYSA-N 0 0 434.427 4.852 50 5 IJBARN COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000675838 557132588 /nfs/dbraw/zinc/13/25/88/557132588.db2.gz PRFJTOBMEQTZGK-UHFFFAOYSA-N 0 0 440.477 4.988 50 5 IJBARN Nc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 ZINC000257173345 557338138 /nfs/dbraw/zinc/33/81/38/557338138.db2.gz KPROXCNWNQANIT-UHFFFAOYSA-N 0 0 436.415 4.937 50 5 IJBARN CN(c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000023607397 557367818 /nfs/dbraw/zinc/36/78/18/557367818.db2.gz PVLRVDZFIIWHAU-UHFFFAOYSA-N 0 0 435.461 4.760 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 ZINC000000859837 557830464 /nfs/dbraw/zinc/83/04/64/557830464.db2.gz LYMQMKCPVZERPL-UHFFFAOYSA-N 0 0 426.498 4.982 50 5 IJBARN Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000000868188 557840256 /nfs/dbraw/zinc/84/02/56/557840256.db2.gz PIMNHOYSPVIZMY-UHFFFAOYSA-N 0 0 441.443 4.796 50 5 aggregator IJBARN O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000000878049 557841020 /nfs/dbraw/zinc/84/10/20/557841020.db2.gz MNMTXPXPOILXEL-UHFFFAOYSA-N 0 0 436.424 4.669 50 5 IJBARN Cc1cccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000008586911 562950227 /nfs/dbraw/zinc/95/02/27/562950227.db2.gz LPPYSAZDMLQSAY-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009631228 562974381 /nfs/dbraw/zinc/97/43/81/562974381.db2.gz IGOLGUAMUQLEAB-UHFFFAOYSA-N 0 0 441.852 4.570 50 5 IJBARN O=[N+]([O-])c1ccc(CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 ZINC000001026535 568652988 /nfs/dbraw/zinc/65/29/88/568652988.db2.gz UXNXJTVLPUJCHH-NRFANRHFSA-N 0 0 446.488 4.980 50 5 IJBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1cccn2cc(-c3ccccc3)nc12 ZINC000001075907 568656821 /nfs/dbraw/zinc/65/68/21/568656821.db2.gz HFVWCLMSQCLDER-UHFFFAOYSA-N 0 0 444.476 4.517 50 5 IJBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)cc1I ZINC000001122012 568660051 /nfs/dbraw/zinc/66/00/51/568660051.db2.gz CPMXREVTMCFZKL-UHFFFAOYSA-N 0 0 430.629 4.722 50 5 IJBARN CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 ZINC000001139976 568661978 /nfs/dbraw/zinc/66/19/78/568661978.db2.gz ZOZQZVVNBNVCGN-AVRDEDQJSA-N 0 0 429.856 4.721 50 5 IJBARN O=Cc1ccc(-c2ccc(Br)cc2C(=O)OCc2ccc([N+](=O)[O-])cc2)o1 ZINC000001161197 568664139 /nfs/dbraw/zinc/66/41/39/568664139.db2.gz PQOSUEBEPDSTSH-UHFFFAOYSA-N 0 0 430.210 4.787 50 5 IJBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 ZINC000001167586 568664378 /nfs/dbraw/zinc/66/43/78/568664378.db2.gz OIUSXAISOMKIAM-UHFFFAOYSA-N 0 0 437.843 4.551 50 5 IJBARN Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1 ZINC000001175339 568732571 /nfs/dbraw/zinc/73/25/71/568732571.db2.gz XITNBEXYRJVQFD-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2ccccc2o1 ZINC000001173663 568732690 /nfs/dbraw/zinc/73/26/90/568732690.db2.gz WLIGYGUMWPMAHB-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579147 568736405 /nfs/dbraw/zinc/73/64/05/568736405.db2.gz RVTLAANSORGHHA-HYBUGGRVSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000001196850 568736667 /nfs/dbraw/zinc/73/66/67/568736667.db2.gz ALPNYQHYIXKHFC-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000084498003 568798205 /nfs/dbraw/zinc/79/82/05/568798205.db2.gz SWUOEIYVPRRUOR-UHFFFAOYSA-N 0 0 447.335 4.595 50 5 IJBARN COc1ccc(Br)cc1CSCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000019218605 568807547 /nfs/dbraw/zinc/80/75/47/568807547.db2.gz UAZCMOVTIIXPAS-UHFFFAOYSA-N 0 0 426.288 4.666 50 5 IJBARN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000015856422 568844859 /nfs/dbraw/zinc/84/48/59/568844859.db2.gz LYPZZPLXXZVMPZ-UHFFFAOYSA-N 0 0 447.476 4.542 50 5 IJBARN COc1ccc(-c2nc3c(c4nc5ccccc5n42)c(=O)c(C)nn3-c2ccccc2)cc1 ZINC000006143813 568845914 /nfs/dbraw/zinc/84/59/14/568845914.db2.gz ANMNSJINSCELCT-UHFFFAOYSA-N 0 0 433.471 4.566 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000015868276 568851172 /nfs/dbraw/zinc/85/11/72/568851172.db2.gz OIQIABYSSCQNOY-INIZCTEOSA-N 0 0 449.492 4.571 50 5 IJBARN CCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000015930339 568858876 /nfs/dbraw/zinc/85/88/76/568858876.db2.gz BQAFOVZKBHXQNT-FRKPEAEDSA-N 0 0 443.670 4.889 50 5 IJBARN C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000016044838 568868084 /nfs/dbraw/zinc/86/80/84/568868084.db2.gz PTZOFLJJMRNFBC-SNVBAGLBSA-N 0 0 428.388 4.504 50 5 IJBARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O ZINC000001838454 568916365 /nfs/dbraw/zinc/91/63/65/568916365.db2.gz BALZWFYGELRMEN-YBEGLDIGSA-N 0 0 443.246 4.740 50 5 IJBARN CC(C)CCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792385 568927326 /nfs/dbraw/zinc/92/73/26/568927326.db2.gz QIOBJSUZTMFSJC-MRXNPFEDSA-N 0 0 427.504 4.522 50 5 biogenic IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059776 569152378 /nfs/dbraw/zinc/15/23/78/569152378.db2.gz KWYNUJKVCACJPF-FGZHOGPDSA-N 0 0 425.448 4.568 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060325 569152575 /nfs/dbraw/zinc/15/25/75/569152575.db2.gz SLGNPWHSIIKNRG-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016899410 569165869 /nfs/dbraw/zinc/16/58/69/569165869.db2.gz IVWQPRDMIXCHPL-AWEZNQCLSA-N 0 0 445.806 4.709 50 5 IJBARN C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1Cc1cccc([N+](=O)[O-])c1 ZINC000037356549 569172098 /nfs/dbraw/zinc/17/20/98/569172098.db2.gz CHPVUDJDWXNTIS-MRXNPFEDSA-N 0 0 439.903 4.541 50 5 IJBARN CC(C)Oc1nc(-c2cccs2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385157 569192365 /nfs/dbraw/zinc/19/23/65/569192365.db2.gz OIYGEUGPBHHHDB-UHFFFAOYSA-N 0 0 449.492 4.944 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccccc3Cl)nc21 ZINC000002210622 569201198 /nfs/dbraw/zinc/20/11/98/569201198.db2.gz GMAJKLJZWXXXTG-UHFFFAOYSA-N 0 0 427.891 4.617 50 5 IJBARN O=c1c2ccccc2sc2nc(-c3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c(=O)c12 ZINC000002230768 569210418 /nfs/dbraw/zinc/21/04/18/569210418.db2.gz UIZHUSGBPFSVCG-UHFFFAOYSA-N 0 0 441.468 4.595 50 5 IJBARN Cc1cc2nc3sc(=Cc4ccc(-c5cc(C)c(C)c([N+](=O)[O-])c5)o4)c(=O)n3c2cc1C ZINC000252677364 569210537 /nfs/dbraw/zinc/21/05/37/569210537.db2.gz YMLXTSMDZLGUSZ-UHFFFAOYSA-N 0 0 445.500 4.859 50 5 IJBARN CC(C)COC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002249921 569214904 /nfs/dbraw/zinc/21/49/04/569214904.db2.gz DNWJSJNDDRLNFN-UHFFFAOYSA-N 0 0 439.859 4.530 50 5 IJBARN O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522299 569250185 /nfs/dbraw/zinc/25/01/85/569250185.db2.gz DVACLULQCNUNCO-ZHZULCJRSA-N 0 0 427.888 4.924 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCCC[C@@H]3C)c2c1C ZINC000027534521 569267752 /nfs/dbraw/zinc/26/77/52/569267752.db2.gz KHNKXKIICSOUKV-LBPRGKRZSA-N 0 0 441.513 4.548 50 5 IJBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002306740 569271837 /nfs/dbraw/zinc/27/18/37/569271837.db2.gz UDEJJXCSLIGXBN-UHFFFAOYSA-N 0 0 427.508 4.655 50 5 IJBARN COc1ccc(C)cc1-n1c2nc3ccccc3nc2c2c1ncn(CCC(C)C)c2=O ZINC000002377502 569289545 /nfs/dbraw/zinc/28/95/45/569289545.db2.gz CGKUJHRZALOJCU-UHFFFAOYSA-N 0 0 427.508 4.647 50 5 IJBARN Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009226441 569294499 /nfs/dbraw/zinc/29/44/99/569294499.db2.gz PCXZGDDFSGZVHX-UHFFFAOYSA-N 0 0 425.807 4.682 50 5 IJBARN Cn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009327577 569295596 /nfs/dbraw/zinc/29/55/96/569295596.db2.gz OGIZWUZFPBKJET-UHFFFAOYSA-N 0 0 428.857 4.765 50 5 IJBARN Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002393815 569298094 /nfs/dbraw/zinc/29/80/94/569298094.db2.gz FOVNQFVLSLINDJ-UHFFFAOYSA-N 0 0 438.447 4.722 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(F)cc2)cc1 ZINC000002440612 569304154 /nfs/dbraw/zinc/30/41/54/569304154.db2.gz GXQPITHZYRUYLH-UHFFFAOYSA-N 0 0 442.446 4.560 50 5 IJBARN COc1ccc2c(c1)oc1nc(C3CCCCC3)n(CCc3ccccc3)c(=O)c1c2=O ZINC000002442301 569304264 /nfs/dbraw/zinc/30/42/64/569304264.db2.gz QWHKBZXOMVDHDE-UHFFFAOYSA-N 0 0 430.504 4.802 50 5 IJBARN Cc1cc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c([N+](=O)[O-])cc1C ZINC000012982791 569305707 /nfs/dbraw/zinc/30/57/07/569305707.db2.gz AVSUFRDHYQKLJX-NRFANRHFSA-N 0 0 427.551 4.921 50 5 IJBARN CCOc1ccc(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 ZINC000013063429 569308748 /nfs/dbraw/zinc/30/87/48/569308748.db2.gz DAZSSKVXUICEEK-UHFFFAOYSA-N 0 0 443.481 4.547 50 5 IJBARN CC(C)c1ccc(-n2nnnc2S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000013112469 569310135 /nfs/dbraw/zinc/31/01/35/569310135.db2.gz XFNHBZVPIZPPLG-CYBMUJFWSA-N 0 0 437.485 4.597 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1ccc2cc(Br)ccc2c1 ZINC000013133687 569311229 /nfs/dbraw/zinc/31/12/29/569311229.db2.gz WIEQZSVYCHVRBJ-GFCCVEGCSA-N 0 0 445.269 4.925 50 5 IJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 ZINC000013135117 569311369 /nfs/dbraw/zinc/31/13/69/569311369.db2.gz HSAFBWBIMQDDDZ-UHFFFAOYSA-N 0 0 445.522 4.567 50 5 IJBARN C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013135045 569311377 /nfs/dbraw/zinc/31/13/77/569311377.db2.gz UJIICLOCLZEUQP-GFCCVEGCSA-N 0 0 443.506 4.609 50 5 IJBARN O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Cc2ccccc2)c1O ZINC000019800215 569329790 /nfs/dbraw/zinc/32/97/90/569329790.db2.gz PTJTXUYUMYBIQA-UHFFFAOYSA-N 0 0 427.254 4.906 50 5 IJBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc[nH]c3=O)c12 ZINC000079482372 569331026 /nfs/dbraw/zinc/33/10/26/569331026.db2.gz HNZOQONZEPWAMS-UHFFFAOYSA-N 0 0 444.491 4.970 50 5 IJBARN C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 ZINC000020156282 569353741 /nfs/dbraw/zinc/35/37/41/569353741.db2.gz SEFLKVAMNNVGHQ-RDPSFJRHSA-N 0 0 429.432 4.917 50 5 IJBARN CC1=Nc2nc3ccccc3n2[C@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1 ZINC000020281757 569358659 /nfs/dbraw/zinc/35/86/59/569358659.db2.gz OZDXTCMMGYSYAZ-HSZRJFAPSA-N 0 0 440.459 4.977 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCC[C@H]2c2nc(Cc3ccc(Br)cc3)no2)c(F)c1 ZINC000095394838 569363569 /nfs/dbraw/zinc/36/35/69/569363569.db2.gz KVLRXKZEZXNKNN-KRWDZBQOSA-N 0 0 447.264 4.812 50 5 IJBARN C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc(F)c([N+](=O)[O-])cc1F)c1ccccc1 ZINC000095971815 569377460 /nfs/dbraw/zinc/37/74/60/569377460.db2.gz AJFGDFYGIQTZGI-CYBMUJFWSA-N 0 0 425.391 4.616 50 5 IJBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NCc1ccncc1 ZINC000096276255 569388507 /nfs/dbraw/zinc/38/85/07/569388507.db2.gz XEGBOMJVSLFECN-IBGZPJMESA-N 0 0 434.883 4.963 50 5 IJBARN O=C(c1cccs1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000096277841 569388831 /nfs/dbraw/zinc/38/88/31/569388831.db2.gz VSFTUPVQKAUHON-UHFFFAOYSA-N 0 0 426.498 4.724 50 5 IJBARN COc1ccc(OC)c(NC(=O)c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)c1 ZINC000002761538 569420696 /nfs/dbraw/zinc/42/06/96/569420696.db2.gz HYUHYVRKKCXYRA-UHFFFAOYSA-N 0 0 432.816 4.690 50 5 IJBARN CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c12 ZINC000002808895 569422362 /nfs/dbraw/zinc/42/23/62/569422362.db2.gz ZDNNCRAZQNVPRB-UHFFFAOYSA-N 0 0 447.524 4.647 50 5 IJBARN O=C(N[C@@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000003014974 569435455 /nfs/dbraw/zinc/43/54/55/569435455.db2.gz XPXXIBAOHILXSP-AWEZNQCLSA-N 0 0 446.699 4.954 50 5 IJBARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccccc4[N+](=O)[O-])cc3)sc2c1 ZINC000003273411 569443636 /nfs/dbraw/zinc/44/36/36/569443636.db2.gz RPEKOIFYZBQJAS-UHFFFAOYSA-N 0 0 447.472 4.975 50 5 IJBARN O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000003322397 569446051 /nfs/dbraw/zinc/44/60/51/569446051.db2.gz AROOVHOZXCWHDT-VCHYOVAHSA-N 0 0 449.350 4.779 50 5 IJBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000003350732 569447392 /nfs/dbraw/zinc/44/73/92/569447392.db2.gz JQRHGAKCLXYKMW-UHFFFAOYSA-N 0 0 425.422 4.547 50 5 IJBARN COc1cc(C(=O)N[C@@H](c2ccccc2)C2CCCCC2)c([N+](=O)[O-])c(OC)c1OC ZINC000031798640 569457457 /nfs/dbraw/zinc/45/74/57/569457457.db2.gz GMBFNRLJLYRUDF-IBGZPJMESA-N 0 0 428.485 4.672 50 5 IJBARN COC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ccccc1Br ZINC000008397485 569463248 /nfs/dbraw/zinc/46/32/48/569463248.db2.gz JZLRVLMLAGPUMQ-UHFFFAOYSA-N 0 0 428.220 4.595 50 5 IJBARN Cc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1 ZINC000008711531 569471025 /nfs/dbraw/zinc/47/10/25/569471025.db2.gz LRDHIRTUXGJVMT-IBGZPJMESA-N 0 0 448.426 4.892 50 5 IJBARN CCCCCn1c2ccccc2nc1[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008740705 569472463 /nfs/dbraw/zinc/47/24/63/569472463.db2.gz WRSAVSUWHWLHEM-AWEZNQCLSA-N 0 0 425.445 4.534 50 5 IJBARN O=C(Nc1ccc(Br)cc1)C(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1Cl ZINC000008763242 569474420 /nfs/dbraw/zinc/47/44/20/569474420.db2.gz NWFKNFLQKMGNPH-UHFFFAOYSA-N 0 0 448.660 4.623 50 5 IJBARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009128719 569505480 /nfs/dbraw/zinc/50/54/80/569505480.db2.gz MWWHFURRFKMQSL-AWEZNQCLSA-N 0 0 447.871 4.514 50 5 IJBARN COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009413813 569531899 /nfs/dbraw/zinc/53/18/99/569531899.db2.gz NYPDSLUMJBLKBF-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009439402 569535062 /nfs/dbraw/zinc/53/50/62/569535062.db2.gz YFSSCCFCXAFBKW-OAQYLSRUSA-N 0 0 449.419 4.657 50 5 IJBARN CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1 ZINC000009593972 569550527 /nfs/dbraw/zinc/55/05/27/569550527.db2.gz KWESBEKFPVXHMV-LBPRGKRZSA-N 0 0 431.905 4.646 50 5 IJBARN CNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCCCC2 ZINC000009599758 569551345 /nfs/dbraw/zinc/55/13/45/569551345.db2.gz VUHDVLVLNVBZPM-UHFFFAOYSA-N 0 0 429.523 4.752 50 5 IJBARN Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009716341 569563200 /nfs/dbraw/zinc/56/32/00/569563200.db2.gz OTSBPQBICNUVBU-UHFFFAOYSA-N 0 0 431.404 4.507 50 5 IJBARN CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009762161 569566460 /nfs/dbraw/zinc/56/64/60/569566460.db2.gz FJNUAEZJRLHKHI-UHFFFAOYSA-N 0 0 434.901 4.637 50 5 IJBARN COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)c2ccccc2Cl)cc1OC ZINC000009906265 569573138 /nfs/dbraw/zinc/57/31/38/569573138.db2.gz RUHFMVYFINTEAV-UHFFFAOYSA-N 0 0 440.839 4.749 50 5 IJBARN COc1c(F)c(F)c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(F)c1F ZINC000009934660 569573772 /nfs/dbraw/zinc/57/37/72/569573772.db2.gz HFPAOYCKJRLUQR-UHFFFAOYSA-N 0 0 427.335 4.536 50 5 IJBARN COc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000010187617 569578639 /nfs/dbraw/zinc/57/86/39/569578639.db2.gz ZOQVIVJWACFGJS-KPKJPENVSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(/C=C/c1ccccc1)N[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275964 193951806 /nfs/dbraw/zinc/95/18/06/193951806.db2.gz IJCSJOIXJMASLL-UPMCQBDUSA-N 0 0 440.459 4.758 50 5 IJBARN Cc1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)c(C)c1 ZINC000003206794 132262286 /nfs/dbraw/zinc/26/22/86/132262286.db2.gz PAQGBFGTQAYWSX-UHFFFAOYSA-N 0 0 425.238 4.928 50 5 IJBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601717 132323036 /nfs/dbraw/zinc/32/30/36/132323036.db2.gz GGKIEUNWEIBVGO-SFHVURJKSA-N 0 0 448.498 4.869 50 5 IJBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000013114523 132344885 /nfs/dbraw/zinc/34/48/85/132344885.db2.gz YBIVZSKYGQVYQH-UHFFFAOYSA-N 0 0 435.911 4.729 50 5 IJBARN CCc1nc(COC(=O)c2ccccc2C(=O)c2ccc(SC)c([N+](=O)[O-])c2)cs1 ZINC000012883106 522361796 /nfs/dbraw/zinc/36/17/96/522361796.db2.gz PGOBYXZRXWWXGT-UHFFFAOYSA-N 0 0 442.518 4.924 50 5 IJBARN COc1cc(OC)cc([C@H](Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000012551363 522883153 /nfs/dbraw/zinc/88/31/53/522883153.db2.gz CCRRNVLSCRYERH-SFHVURJKSA-N 0 0 436.390 4.566 50 5 IJBARN COc1ccc(CN(C)c2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2[N+](=O)[O-])cc1 ZINC000020897760 524010944 /nfs/dbraw/zinc/01/09/44/524010944.db2.gz NENDUTUHFQXMFC-UHFFFAOYSA-N 0 0 446.463 4.965 50 5 IJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4ccccc4Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739798 524624429 /nfs/dbraw/zinc/62/44/29/524624429.db2.gz XODOHNUJXRUERG-FHLIZLRMSA-N 0 0 441.915 4.828 50 5 IJBARN Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccc(C)cc3)cs2)n1 ZINC000012441917 525163471 /nfs/dbraw/zinc/16/34/71/525163471.db2.gz POPLCNDRBCVSKK-UHFFFAOYSA-N 0 0 433.493 4.702 50 5 IJBARN O=C(Oc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001313321 526442246 /nfs/dbraw/zinc/44/22/46/526442246.db2.gz COJLKZRKTMOPEP-UHFFFAOYSA-N 0 0 442.767 4.595 50 5 IJBARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012561776 526571923 /nfs/dbraw/zinc/57/19/23/526571923.db2.gz KEMKOUDZQRKCGN-UHFFFAOYSA-N 0 0 442.928 4.643 50 5 IJBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1c(Cl)cccc1C(F)(F)F ZINC000009544652 526912829 /nfs/dbraw/zinc/91/28/29/526912829.db2.gz SKERIGIVZFHAGE-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN O=C(Nc1ccccc1I)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012042236 527424446 /nfs/dbraw/zinc/42/44/46/527424446.db2.gz XYBPUVRYSNBSMC-UHFFFAOYSA-N 0 0 434.189 4.712 50 5 IJBARN O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NC[C@H]3CCCO3)nn12 ZINC000000632171 555515172 /nfs/dbraw/zinc/51/51/72/555515172.db2.gz PCMVVRNXXSVMMW-MRXNPFEDSA-N 0 0 428.517 4.715 50 5 IJBARN CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000004575899 556002312 /nfs/dbraw/zinc/00/23/12/556002312.db2.gz BKABMAUUXBWEBF-LJQANCHMSA-N 0 0 425.481 4.791 50 5 IJBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccc1 ZINC000008425341 556168305 /nfs/dbraw/zinc/16/83/05/556168305.db2.gz QZEOTAXTMIWQSQ-VIZOYTHASA-N 0 0 447.359 4.767 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccccc1-c1nc2ccccc2s1 ZINC000032958144 556446599 /nfs/dbraw/zinc/44/65/99/556446599.db2.gz UIVWMWGSNDRQEM-UHFFFAOYSA-N 0 0 435.461 4.898 50 5 IJBARN CCOc1ccc(C(=O)N2CCC[C@H]2c2cc(Br)ccc2OC)cc1[N+](=O)[O-] ZINC000072280484 556461807 /nfs/dbraw/zinc/46/18/07/556461807.db2.gz QKFCDWBKQZROLB-INIZCTEOSA-N 0 0 449.301 4.742 50 5 IJBARN CN1c2ccc(I)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000004420016 556502330 /nfs/dbraw/zinc/50/23/30/556502330.db2.gz HTSBIZWEKAANKU-LJQANCHMSA-N 0 0 448.260 4.729 50 5 IJBARN Cc1c(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000011087290 556537837 /nfs/dbraw/zinc/53/78/37/556537837.db2.gz CJYZOGFVAICQKE-UHFFFAOYSA-N 0 0 426.476 4.745 50 5 IJBARN Cc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccnc1 ZINC000013546512 556695941 /nfs/dbraw/zinc/69/59/41/556695941.db2.gz JAGSFOKAXBDAGM-JAIQZWGSSA-N 0 0 434.477 4.634 50 5 IJBARN Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000013619111 556703915 /nfs/dbraw/zinc/70/39/15/556703915.db2.gz NBOWBXNEJXDNJA-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COC(=O)c1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000013749679 556724615 /nfs/dbraw/zinc/72/46/15/556724615.db2.gz IRIFTAIIXPTRIT-GMAHTHKFSA-N 0 0 429.432 4.624 50 5 IJBARN COc1cc(C(=O)O[C@H](C)c2nnc(C)o2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000048354568 557072549 /nfs/dbraw/zinc/07/25/49/557072549.db2.gz DTDBIKHTSOUVSO-SNVBAGLBSA-N 0 0 433.804 4.659 50 5 IJBARN Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000010902287 557089130 /nfs/dbraw/zinc/08/91/30/557089130.db2.gz UJRPWVWTRBZKBQ-UHFFFAOYSA-N 0 0 445.932 4.526 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1 ZINC000000668725 557130656 /nfs/dbraw/zinc/13/06/56/557130656.db2.gz WSHOMCJJMRJFSS-JTQLQIEISA-N 0 0 435.933 4.812 50 5 IJBARN O=C(Nc1cccc(OC(=O)c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000716840 557144331 /nfs/dbraw/zinc/14/43/31/557144331.db2.gz CIWSGFPSNKSLEL-UHFFFAOYSA-N 0 0 441.237 4.829 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1ncc(-c2ccc(F)cc2)o1 ZINC000011497398 557153735 /nfs/dbraw/zinc/15/37/35/557153735.db2.gz IKQJCKABZVDQIE-UHFFFAOYSA-N 0 0 428.419 4.692 50 5 IJBARN O=C1C[C@H](c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101127460 557261461 /nfs/dbraw/zinc/26/14/61/557261461.db2.gz WOHVOOVYGXTEPL-OAQYLSRUSA-N 0 0 425.444 4.645 50 5 IJBARN C[C@]1(CNC(=O)C[C@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CCCO1 ZINC000102467923 557323553 /nfs/dbraw/zinc/32/35/53/557323553.db2.gz CTQYOMOWRAMAOC-UQBPGWFLSA-N 0 0 435.524 4.868 50 5 IJBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)o1 ZINC000014667174 557347382 /nfs/dbraw/zinc/34/73/82/557347382.db2.gz NHCBDFRDURRNGW-UHFFFAOYSA-N 0 0 442.475 4.674 50 5 IJBARN O=[N+]([O-])c1ccc(/C=C2/c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000102776137 557382342 /nfs/dbraw/zinc/38/23/42/557382342.db2.gz BALQLWQVHHNXPW-APSNUPSMSA-N 0 0 434.320 4.889 50 5 IJBARN COC(=O)c1ccccc1C(=O)c1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1 ZINC000024987344 557806304 /nfs/dbraw/zinc/80/63/04/557806304.db2.gz YVJSKYCYRKDLDF-IBGZPJMESA-N 0 0 432.432 4.548 50 5 IJBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC ZINC000001218451 562920988 /nfs/dbraw/zinc/92/09/88/562920988.db2.gz DHNNLEVUIKFPQW-OAQYLSRUSA-N 0 0 431.448 4.604 50 5 IJBARN Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1 ZINC000008666731 562960576 /nfs/dbraw/zinc/96/05/76/562960576.db2.gz WGSNYRFRQPLLKN-UHFFFAOYSA-N 0 0 425.872 4.779 50 5 aggregator IJBARN COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)c1 ZINC000008682931 562961846 /nfs/dbraw/zinc/96/18/46/562961846.db2.gz OSFCUWKCATZCES-UHFFFAOYSA-N 0 0 444.516 4.784 50 5 IJBARN Cc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)c1 ZINC000008687305 562962962 /nfs/dbraw/zinc/96/29/62/562962962.db2.gz MRRPZMLOSSTMBR-LDADJPATSA-N 0 0 425.828 4.559 50 5 IJBARN O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Cl ZINC000015019005 568627998 /nfs/dbraw/zinc/62/79/98/568627998.db2.gz PRBCLXSUCJTEBV-UHFFFAOYSA-N 0 0 440.264 4.839 50 5 IJBARN COc1cc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)ccc1OC(C)=O ZINC000001074560 568654793 /nfs/dbraw/zinc/65/47/93/568654793.db2.gz ISLCUMBXTLHZIX-UHFFFAOYSA-N 0 0 438.461 4.932 50 5 IJBARN Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000001064657 568655623 /nfs/dbraw/zinc/65/56/23/568655623.db2.gz HBYAREBTMHZNNN-UHFFFAOYSA-N 0 0 446.488 4.516 50 5 IJBARN CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000001068738 568655635 /nfs/dbraw/zinc/65/56/35/568655635.db2.gz WFJMEDXVGOSYJL-JOCHJYFZSA-N 0 0 443.463 4.548 50 5 IJBARN O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccc(F)cc1 ZINC000001108215 568657944 /nfs/dbraw/zinc/65/79/44/568657944.db2.gz ZNGVJGBBSYLWSL-UHFFFAOYSA-N 0 0 448.479 4.880 50 5 IJBARN O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000001122407 568660092 /nfs/dbraw/zinc/66/00/92/568660092.db2.gz VKHFFULRLZWPQC-UHFFFAOYSA-N 0 0 439.807 4.507 50 5 IJBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccco2)cc1Cl ZINC000001120887 568660097 /nfs/dbraw/zinc/66/00/97/568660097.db2.gz HCEBLUHAGDWXTP-WQRHYEAKSA-N 0 0 425.828 4.559 50 5 IJBARN CC[C@H](OC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1 ZINC000001137309 568661866 /nfs/dbraw/zinc/66/18/66/568661866.db2.gz NEHZWUIEAYOOAT-NRFANRHFSA-N 0 0 432.432 4.665 50 5 IJBARN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000001154747 568662582 /nfs/dbraw/zinc/66/25/82/568662582.db2.gz ASXZTNUYSCHVPN-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN COc1cc([N+](=O)[O-])cc2cc(C(=O)Nc3ccccc3Oc3ccccc3)c(=O)oc21 ZINC000001158874 568662835 /nfs/dbraw/zinc/66/28/35/568662835.db2.gz IRWZOJOERMUHAC-UHFFFAOYSA-N 0 0 432.388 4.754 50 5 IJBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000001171026 568732411 /nfs/dbraw/zinc/73/24/11/568732411.db2.gz INRHYVOTERBSLR-UHFFFAOYSA-N 0 0 442.427 4.858 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2 ZINC000034736687 568737571 /nfs/dbraw/zinc/73/75/71/568737571.db2.gz IMZVRABGGAFPTB-GDAGCXPBSA-N 0 0 428.510 5.000 50 5 IJBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC(C)C)cc1 ZINC000025782222 568780256 /nfs/dbraw/zinc/78/02/56/568780256.db2.gz AVWHCELVKJARDM-STZFKDTASA-N 0 0 447.491 4.706 50 5 IJBARN Cc1c(C(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cccc1[N+](=O)[O-] ZINC000084041554 568790328 /nfs/dbraw/zinc/79/03/28/568790328.db2.gz GDCXILRHUYECMX-UHFFFAOYSA-N 0 0 432.263 4.672 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccccc3[N+](=O)[O-])sc2c1 ZINC000015868277 568851244 /nfs/dbraw/zinc/85/12/44/568851244.db2.gz KBAFHZIZMYGESY-OAHLLOKOSA-N 0 0 449.492 4.571 50 5 IJBARN C[C@@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000016044222 568868167 /nfs/dbraw/zinc/86/81/67/568868167.db2.gz PHPLRBKCMJSSQB-MRVPVSSYSA-N 0 0 444.416 4.844 50 5 IJBARN Cc1nnc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)n1-c1cccc(Cl)c1 ZINC000006280779 568881641 /nfs/dbraw/zinc/88/16/41/568881641.db2.gz JJXPOORLSAZLDM-GFCCVEGCSA-N 0 0 431.905 4.565 50 5 IJBARN Cc1ccc(S(=O)(=O)n2c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000006296841 568882337 /nfs/dbraw/zinc/88/23/37/568882337.db2.gz CMYVPNZBFRYTTH-UHFFFAOYSA-N 0 0 439.518 4.782 50 5 IJBARN O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016545785 568920931 /nfs/dbraw/zinc/92/09/31/568920931.db2.gz VZLDPJDQKQUNQA-UHFFFAOYSA-N 0 0 429.398 4.729 50 5 IJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001973285 568924132 /nfs/dbraw/zinc/92/41/32/568924132.db2.gz PDOODUQRKWBMCH-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN O=C1OC(c2ccc(F)cc2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054731 568940985 /nfs/dbraw/zinc/94/09/85/568940985.db2.gz PSKSOJVTOANCHS-WQRHYEAKSA-N 0 0 449.350 4.779 50 5 IJBARN COc1ccc(N([C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247681 568981557 /nfs/dbraw/zinc/98/15/57/568981557.db2.gz VMUYJGUTOOVFQE-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN COc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247725 568982463 /nfs/dbraw/zinc/98/24/63/568982463.db2.gz XRYCTHQNHKVDEI-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN Cc1ccc(-c2cc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc3sc(=O)oc32)cc1 ZINC000016742464 569160657 /nfs/dbraw/zinc/16/06/57/569160657.db2.gz HKDQOOBNJLPMBR-UHFFFAOYSA-N 0 0 437.429 4.723 50 5 IJBARN CC(C)OC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000002080092 569174044 /nfs/dbraw/zinc/17/40/44/569174044.db2.gz OOOXSRREYCNUAM-NSHDSACASA-N 0 0 447.469 4.507 50 5 IJBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C(=O)OC(C)C ZINC000002084751 569177257 /nfs/dbraw/zinc/17/72/57/569177257.db2.gz SQDVKAASXLUYPM-UHFFFAOYSA-N 0 0 448.497 4.656 50 5 IJBARN CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037385202 569192383 /nfs/dbraw/zinc/19/23/83/569192383.db2.gz WQTAQPPPECMTCY-UHFFFAOYSA-N 0 0 447.426 4.633 50 5 IJBARN COc1ccc(-c2nc(-c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)no2)c(OC)c1 ZINC000037547687 569200327 /nfs/dbraw/zinc/20/03/27/569200327.db2.gz YZGHROQNUZOHQD-UHFFFAOYSA-N 0 0 433.420 4.908 50 5 IJBARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(F)cc2)CC(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000037575658 569201576 /nfs/dbraw/zinc/20/15/76/569201576.db2.gz DTHZWAVGWVANOI-OAQYLSRUSA-N 0 0 440.471 4.723 50 5 IJBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(C1CCCC1)c2=O ZINC000002249420 569214686 /nfs/dbraw/zinc/21/46/86/569214686.db2.gz HUEIYPFQEIPTHU-UHFFFAOYSA-N 0 0 439.519 4.775 50 5 IJBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)cc1 ZINC000002258190 569215404 /nfs/dbraw/zinc/21/54/04/569215404.db2.gz VXJFMQZCVBZHOQ-UHFFFAOYSA-N 0 0 431.499 4.699 50 5 IJBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O ZINC000027501041 569216590 /nfs/dbraw/zinc/21/65/90/569216590.db2.gz YRMAVGPWVDHDIO-UHFFFAOYSA-N 0 0 445.387 4.837 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)cc([N+](=O)[O-])c1 ZINC000002255384 569216790 /nfs/dbraw/zinc/21/67/90/569216790.db2.gz OZFZQVQJNZZWPY-UHFFFAOYSA-N 0 0 426.392 4.511 50 5 IJBARN Cc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002255291 569216817 /nfs/dbraw/zinc/21/68/17/569216817.db2.gz ZXZGNRAMORUMMC-UHFFFAOYSA-N 0 0 426.392 4.761 50 5 IJBARN Cc1ccc(NC=C2N=C(C=Cc3cccc([N+](=O)[O-])c3)OC2=O)c(Br)c1 ZINC000027519251 569217820 /nfs/dbraw/zinc/21/78/20/569217820.db2.gz MDCRRJLCIILZDV-BRHQFWLOSA-N 0 0 428.242 4.588 50 5 IJBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(C)cc(C)c1 ZINC000027521911 569224933 /nfs/dbraw/zinc/22/49/33/569224933.db2.gz MHCMHHZIIVAZFF-JCMHNJIXSA-N 0 0 445.475 4.630 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3ccccc3Cl)nc21 ZINC000002323922 569274318 /nfs/dbraw/zinc/27/43/18/569274318.db2.gz MWBHXEMZWNYPPJ-UHFFFAOYSA-N 0 0 431.854 4.697 50 5 IJBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002340306 569275081 /nfs/dbraw/zinc/27/50/81/569275081.db2.gz XYNOWBDAHCLDKM-UHFFFAOYSA-N 0 0 440.459 4.677 50 5 IJBARN O=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)CCCC3 ZINC000009191502 569294140 /nfs/dbraw/zinc/29/41/40/569294140.db2.gz AECLFSCAZNNKHZ-UHFFFAOYSA-N 0 0 444.516 4.860 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009601535 569297458 /nfs/dbraw/zinc/29/74/58/569297458.db2.gz YUVUNMUAFPOMQI-UHFFFAOYSA-N 0 0 431.905 4.566 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002434710 569303657 /nfs/dbraw/zinc/30/36/57/569303657.db2.gz FJJFTKZPCASRJN-CQSZACIVSA-N 0 0 443.507 4.580 50 5 IJBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019759881 569328732 /nfs/dbraw/zinc/32/87/32/569328732.db2.gz LAAVPDRZWFXNQG-UHFFFAOYSA-N 0 0 435.911 4.796 50 5 IJBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCC4)c3-c3ccc[nH]c3=O)c2ccc1O ZINC000079491735 569331252 /nfs/dbraw/zinc/33/12/52/569331252.db2.gz UYVQWRXZMZXKEA-UHFFFAOYSA-N 0 0 444.491 4.889 50 5 IJBARN CCOc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020211702 569356200 /nfs/dbraw/zinc/35/62/00/569356200.db2.gz LPISCDHLLNWOGD-CXUHLZMHSA-N 0 0 449.488 4.751 50 5 IJBARN Cc1ccc(NN2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)cc1C ZINC000095470756 569371697 /nfs/dbraw/zinc/37/16/97/569371697.db2.gz NPVZURLVNXCDPB-UHFFFAOYSA-N 0 0 440.253 4.750 50 5 IJBARN CCc1cccc2c([C@H](CC(=O)NCc3ccncc3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275704 569388400 /nfs/dbraw/zinc/38/84/00/569388400.db2.gz USGQKVMOUNZUQL-JOCHJYFZSA-N 0 0 428.492 4.872 50 5 IJBARN O=C(c1cccc(F)c1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277024 569388618 /nfs/dbraw/zinc/38/86/18/569388618.db2.gz SFQHTDMNJQAEDC-UHFFFAOYSA-N 0 0 438.459 4.802 50 5 IJBARN CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096276967 569388651 /nfs/dbraw/zinc/38/86/51/569388651.db2.gz KGIUDNWLAPVPBR-UHFFFAOYSA-N 0 0 428.876 4.639 50 5 IJBARN CC[C@@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096277106 569388761 /nfs/dbraw/zinc/38/87/61/569388761.db2.gz LBLPYMCABVYAFW-CQSZACIVSA-N 0 0 428.876 4.782 50 5 IJBARN CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096277777 569388880 /nfs/dbraw/zinc/38/88/80/569388880.db2.gz HSTWGRJYUBJVCJ-INIZCTEOSA-N 0 0 434.374 4.791 50 5 IJBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCc1ccncc1 ZINC000096278100 569388949 /nfs/dbraw/zinc/38/89/49/569388949.db2.gz RMJKONONPBAALF-IBGZPJMESA-N 0 0 434.883 4.963 50 5 IJBARN O=C(Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002955875 569432067 /nfs/dbraw/zinc/43/20/67/569432067.db2.gz GAHSAJMBXCYYOE-RGVLZGJSSA-N 0 0 448.818 4.812 50 5 IJBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1 ZINC000003325391 569446216 /nfs/dbraw/zinc/44/62/16/569446216.db2.gz MVJNKPKSQRGHNQ-AWEZNQCLSA-N 0 0 440.477 4.906 50 5 IJBARN COc1cc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000003362254 569447986 /nfs/dbraw/zinc/44/79/86/569447986.db2.gz YXHNMUNYSAAZPP-UHFFFAOYSA-N 0 0 427.453 4.699 50 5 IJBARN CCOc1ccc(-c2cc3c(SCC(=O)c4cccc([N+](=O)[O-])c4)nccn3n2)cc1 ZINC000038651956 569465746 /nfs/dbraw/zinc/46/57/46/569465746.db2.gz JXVTWCLGSKLMHW-UHFFFAOYSA-N 0 0 434.477 4.678 50 5 IJBARN O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000008691819 569470044 /nfs/dbraw/zinc/47/00/44/569470044.db2.gz QPYUZMLLUSGQOY-UHFFFAOYSA-N 0 0 446.282 4.744 50 5 IJBARN O=[N+]([O-])c1ccc2sc(SCc3nc4sccn4c3Br)nc2c1 ZINC000008817680 569476948 /nfs/dbraw/zinc/47/69/48/569476948.db2.gz YXIOZINQZBYLBC-UHFFFAOYSA-N 0 0 427.330 4.969 50 5 IJBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000008997568 569495881 /nfs/dbraw/zinc/49/58/81/569495881.db2.gz GVGMLBZPBVEISN-UHFFFAOYSA-N 0 0 448.870 4.645 50 5 IJBARN CCn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000009009753 569496426 /nfs/dbraw/zinc/49/64/26/569496426.db2.gz SSJLMDLIIRMBAL-UHFFFAOYSA-N 0 0 435.443 4.946 50 5 IJBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4ccccc4Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343710 569504555 /nfs/dbraw/zinc/50/45/55/569504555.db2.gz XODOHNUJXRUERG-JLSDUUJJSA-N 0 0 441.915 4.828 50 5 IJBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nc(C(F)(F)F)nc4ccccc43)o2)cc1 ZINC000009256307 569516700 /nfs/dbraw/zinc/51/67/00/569516700.db2.gz FZIBRSQEHORXQK-UHFFFAOYSA-N 0 0 433.371 4.899 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000009281710 569518609 /nfs/dbraw/zinc/51/86/09/569518609.db2.gz IZMSJMCKUOEWOU-CQSZACIVSA-N 0 0 443.507 4.580 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009281911 569518635 /nfs/dbraw/zinc/51/86/35/569518635.db2.gz ANHJUHSFHOXLNV-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000009287733 569519333 /nfs/dbraw/zinc/51/93/33/569519333.db2.gz JBDNENXGOGSNMV-LJQANCHMSA-N 0 0 436.807 4.693 50 5 IJBARN O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1cccc([N+](=O)[O-])c1 ZINC000009381108 569528096 /nfs/dbraw/zinc/52/80/96/569528096.db2.gz NUSQPAADFGPDMZ-UHFFFAOYSA-N 0 0 445.500 4.964 50 5 IJBARN O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009518474 569544098 /nfs/dbraw/zinc/54/40/98/569544098.db2.gz IYZHZMFTQXKUAV-UHFFFAOYSA-N 0 0 445.387 4.574 50 5 IJBARN COc1cccc(N2C(=O)c3cccc4c3c(cc([N+](=O)[O-])c4N3CCCCC3)C2=O)c1 ZINC000004172062 132270748 /nfs/dbraw/zinc/27/07/48/132270748.db2.gz MTNKRUAPUNVNTE-UHFFFAOYSA-N 0 0 431.448 4.548 50 5 IJBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000008816626 132294871 /nfs/dbraw/zinc/29/48/71/132294871.db2.gz ZEUMDDDLRAEOBI-UHFFFAOYSA-N 0 0 444.535 4.520 50 5 IJBARN COc1ccccc1N1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc32)CC1 ZINC000008818255 132295057 /nfs/dbraw/zinc/29/50/57/132295057.db2.gz RDBUREJMGDFNAD-UHFFFAOYSA-N 0 0 441.491 4.540 50 5 IJBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc(N2CCCCC2)cc1 ZINC000009155432 132307120 /nfs/dbraw/zinc/30/71/20/132307120.db2.gz FFOBXHJBPKOJNS-UHFFFAOYSA-N 0 0 428.539 4.926 50 5 IJBARN CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000009273259 132312132 /nfs/dbraw/zinc/31/21/32/132312132.db2.gz GTPAFDUSPZQRFE-UHFFFAOYSA-N 0 0 448.527 4.568 50 5 IJBARN CCOc1cc2c(cc1NC(=O)Cn1c3ccccc3c(=O)c3ccccc31)O[C@@H](C)C2 ZINC000012609089 520794058 /nfs/dbraw/zinc/79/40/58/520794058.db2.gz KIIMVUNZVXVINK-INIZCTEOSA-N 0 0 428.488 4.516 50 5 IJBARN CCOc1ccccc1-c1noc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000012267779 521444539 /nfs/dbraw/zinc/44/45/39/521444539.db2.gz NFRLOKXYHLNFED-UHFFFAOYSA-N 0 0 435.392 4.661 50 5 IJBARN CCOC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3c3ccccc32)cc1 ZINC000012139472 521475271 /nfs/dbraw/zinc/47/52/71/521475271.db2.gz IQYGBEOWPOBNHI-UHFFFAOYSA-N 0 0 430.529 4.973 50 5 IJBARN CCCN(CC(=O)Nc1nc(-c2ccccc2)cs1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035450367 521553811 /nfs/dbraw/zinc/55/38/11/521553811.db2.gz JNCLISDRAMEFOS-UHFFFAOYSA-N 0 0 438.509 4.518 50 5 IJBARN CNC(=O)c1ccc(CN(Cc2ccco2)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000012545243 521810188 /nfs/dbraw/zinc/81/01/88/521810188.db2.gz MYIMUFINYZXWGH-UHFFFAOYSA-N 0 0 433.386 4.773 50 5 IJBARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(c1ccc([N+](=O)[O-])cc1)C(=O)C2 ZINC000020446049 523048961 /nfs/dbraw/zinc/04/89/61/523048961.db2.gz ZXKGLZKSPCVKDX-QHCPKHFHSA-N 0 0 438.867 4.944 50 5 IJBARN Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cccc([N+](=O)[O-])c4C)c(=O)c23)cc1 ZINC000012921557 525788366 /nfs/dbraw/zinc/78/83/66/525788366.db2.gz LDBCMURSCIAGQI-UHFFFAOYSA-N 0 0 448.504 4.679 50 5 IJBARN Cc1ccc(-c2nc3ccccc3c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000020663731 525825851 /nfs/dbraw/zinc/82/58/51/525825851.db2.gz XHCUXRXKIPQNKN-UHFFFAOYSA-N 0 0 425.492 4.840 50 5 IJBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 ZINC000012578446 526083039 /nfs/dbraw/zinc/08/30/39/526083039.db2.gz WCCPKPIISTYWBX-CQSZACIVSA-N 0 0 438.484 4.872 50 5 IJBARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012564718 526571786 /nfs/dbraw/zinc/57/17/86/526571786.db2.gz FJAVYIVARYBBGA-UHFFFAOYSA-N 0 0 442.928 4.643 50 5 IJBARN O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012870792 526815134 /nfs/dbraw/zinc/81/51/34/526815134.db2.gz DCPFGJSOHSURRZ-IBGZPJMESA-N 0 0 433.942 4.957 50 5 IJBARN O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000020458048 527124735 /nfs/dbraw/zinc/12/47/35/527124735.db2.gz ZGAAQTBQQYQWLC-UHFFFAOYSA-N 0 0 439.221 4.950 50 5 IJBARN O=C(Nc1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2O)no1 ZINC000012848738 527129944 /nfs/dbraw/zinc/12/99/44/527129944.db2.gz CBHQDNOHBQCLJK-UHFFFAOYSA-N 0 0 433.376 4.706 50 5 IJBARN Cc1nc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2c(=O)n1-c1ccccc1 ZINC000023143761 527146377 /nfs/dbraw/zinc/14/63/77/527146377.db2.gz ZLTLCRDDYUETNH-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000843994 527302895 /nfs/dbraw/zinc/30/28/95/527302895.db2.gz NFSTUYXGYJNVDP-UHFFFAOYSA-N 0 0 425.404 4.841 50 5 IJBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000012561648 527379426 /nfs/dbraw/zinc/37/94/26/527379426.db2.gz SAECPGVEFLJJHH-GBXCKJPGSA-N 0 0 429.432 4.608 50 5 IJBARN CCn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000009109196 556247444 /nfs/dbraw/zinc/24/74/44/556247444.db2.gz HVYVOWPWODPTDR-UHFFFAOYSA-N 0 0 435.443 4.946 50 5 IJBARN CC[C@]1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4ccccc4)n23)CO1 ZINC000013811469 556312599 /nfs/dbraw/zinc/31/25/99/556312599.db2.gz IFPNKPCBUDUBKC-OAQYLSRUSA-N 0 0 436.566 4.520 50 5 IJBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000011026015 556435625 /nfs/dbraw/zinc/43/56/25/556435625.db2.gz RGIJHIMFACKZPR-UHFFFAOYSA-N 0 0 448.866 4.816 50 5 IJBARN Cn1nccc1-c1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 ZINC000013644303 556543231 /nfs/dbraw/zinc/54/32/31/556543231.db2.gz NENCVHNEBJESLH-UHFFFAOYSA-N 0 0 441.398 4.567 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@H](C)C2)cc1 ZINC000033834182 556639039 /nfs/dbraw/zinc/63/90/39/556639039.db2.gz GDTJARVTKFOISF-HJPURHCSSA-N 0 0 439.512 4.859 50 5 IJBARN Cc1cc2oc(=O)cc(COC(=O)CCn3ncc4ccc([N+](=O)[O-])cc43)c2cc1C(C)C ZINC000032933302 556676633 /nfs/dbraw/zinc/67/66/33/556676633.db2.gz HRJJQLZENNWXAW-UHFFFAOYSA-N 0 0 449.463 4.616 50 5 IJBARN Cc1ccc(C)c(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013584017 556699374 /nfs/dbraw/zinc/69/93/74/556699374.db2.gz OWDSOTVTWIZSTQ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1C ZINC000013597401 556701369 /nfs/dbraw/zinc/70/13/69/556701369.db2.gz HFJOBAIHYASLTG-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013661712 556707835 /nfs/dbraw/zinc/70/78/35/556707835.db2.gz JDSWXSHMMSHKPR-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000033077543 556854549 /nfs/dbraw/zinc/85/45/49/556854549.db2.gz OURHSDFTGKGPCV-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1C ZINC000011277424 557033386 /nfs/dbraw/zinc/03/33/86/557033386.db2.gz LFQHSOFXZNUSRU-LJQANCHMSA-N 0 0 427.500 4.895 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1cc(C)c(Br)cc1C(C)C ZINC000000674707 557132521 /nfs/dbraw/zinc/13/25/21/557132521.db2.gz ZHEGCWJZPOWTBW-UHFFFAOYSA-N 0 0 437.290 4.815 50 5 IJBARN O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000100012456 557152860 /nfs/dbraw/zinc/15/28/60/557152860.db2.gz NSEVVJIYKQUECO-UHFFFAOYSA-N 0 0 440.328 4.807 50 5 IJBARN Cn1c2ccc(Br)cc2s/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100846051 557192716 /nfs/dbraw/zinc/19/27/16/557192716.db2.gz BKASHKJRSNHKJE-ZPHPHTNESA-N 0 0 448.323 4.866 50 5 IJBARN CCOC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1 ZINC000044088213 557210183 /nfs/dbraw/zinc/21/01/83/557210183.db2.gz YSZGELHWDCEZNS-UHFFFAOYSA-N 0 0 449.435 4.704 50 5 IJBARN O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000823294 557266388 /nfs/dbraw/zinc/26/63/88/557266388.db2.gz QHRMIEFFIJFLGM-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000014009420 557277422 /nfs/dbraw/zinc/27/74/22/557277422.db2.gz CFFFRPRUGHIGAZ-FHNWIRHTSA-N 0 0 429.860 4.518 50 5 IJBARN CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000014009418 557277486 /nfs/dbraw/zinc/27/74/86/557277486.db2.gz CFFFRPRUGHIGAZ-NCUBORBFSA-N 0 0 429.860 4.518 50 5 IJBARN CNC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)C[C@@H](C)CC2 ZINC000012064272 557526184 /nfs/dbraw/zinc/52/61/84/557526184.db2.gz JNMLPUJWQQRMLW-ZDUSSCGKSA-N 0 0 446.528 4.744 50 5 IJBARN O=C(Nc1ccc(I)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000000851282 557830893 /nfs/dbraw/zinc/83/08/93/557830893.db2.gz JZHVWUIANLUNAK-UHFFFAOYSA-N 0 0 441.224 4.803 50 5 IJBARN O=C(CN(Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 ZINC000000860549 557832269 /nfs/dbraw/zinc/83/22/69/557832269.db2.gz PVDTVXJICSQSEU-UHFFFAOYSA-N 0 0 448.262 4.776 50 5 IJBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC ZINC000001218452 562920972 /nfs/dbraw/zinc/92/09/72/562920972.db2.gz DHNNLEVUIKFPQW-NRFANRHFSA-N 0 0 431.448 4.604 50 5 IJBARN COc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1 ZINC000000940500 568641654 /nfs/dbraw/zinc/64/16/54/568641654.db2.gz YBKSLAMUOQZLFC-UHFFFAOYSA-N 0 0 433.372 4.721 50 5 IJBARN O=c1c2cn(-c3ccc(F)cc3)c3cc(Cl)c([N+](=O)[O-])cc3c-2nn1-c1ccccc1 ZINC000000978735 568647561 /nfs/dbraw/zinc/64/75/61/568647561.db2.gz ALHXFQVQFUKNJZ-UHFFFAOYSA-N 0 0 434.814 4.982 50 5 IJBARN O=C(Oc1c2cccc3c2n(c(=O)c1-c1ccccc1)CCC3)c1cccc([N+](=O)[O-])c1 ZINC000001036084 568653702 /nfs/dbraw/zinc/65/37/02/568653702.db2.gz VVLUVMRBSGDDPC-UHFFFAOYSA-N 0 0 426.428 4.742 50 5 IJBARN COc1ccccc1NC(=O)c1c(C)c(C)sc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001055491 568654588 /nfs/dbraw/zinc/65/45/88/568654588.db2.gz IBYKPGHKULCJPF-UHFFFAOYSA-N 0 0 439.493 4.715 50 5 IJBARN COC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 ZINC000001083464 568657499 /nfs/dbraw/zinc/65/74/99/568657499.db2.gz YLJUPKJJTGEWLP-UHFFFAOYSA-N 0 0 444.465 4.792 50 5 IJBARN COC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc([N+](=O)[O-])c1 ZINC000001097976 568658726 /nfs/dbraw/zinc/65/87/26/568658726.db2.gz VXLDKOROXHISGY-UHFFFAOYSA-N 0 0 438.823 4.518 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21 ZINC000001117013 568659473 /nfs/dbraw/zinc/65/94/73/568659473.db2.gz UXFMBPYKYQDGBU-UHFFFAOYSA-N 0 0 443.415 4.800 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001144692 568661090 /nfs/dbraw/zinc/66/10/90/568661090.db2.gz PSZRKWQMTHACBW-UHFFFAOYSA-N 0 0 430.869 4.642 50 5 IJBARN O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001136429 568661785 /nfs/dbraw/zinc/66/17/85/568661785.db2.gz GEUBOBMCXXVZOY-UHFFFAOYSA-N 0 0 430.766 4.729 50 5 IJBARN CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O ZINC000001167079 568664225 /nfs/dbraw/zinc/66/42/25/568664225.db2.gz MEUBFCIAJGCUHS-CXUHLZMHSA-N 0 0 434.857 4.589 50 5 IJBARN COc1ccc(-c2cc(=O)oc3cc(OCc4cc([N+](=O)[O-])ccc4OC)ccc32)cc1 ZINC000001165033 568664940 /nfs/dbraw/zinc/66/49/40/568664940.db2.gz XTCYLTBGWJRNIN-UHFFFAOYSA-N 0 0 433.416 4.964 50 5 IJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000001178620 568734158 /nfs/dbraw/zinc/73/41/58/568734158.db2.gz YWELYIQNGMZDGR-UHFFFAOYSA-N 0 0 444.447 4.717 50 5 IJBARN O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(ccc3c(=O)c(-c4ccccc4F)coc32)O1 ZINC000263588871 568761406 /nfs/dbraw/zinc/76/14/06/568761406.db2.gz ZJBUJNBEQMCGIO-INIZCTEOSA-N 0 0 431.375 4.948 50 5 IJBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000001454849 568818119 /nfs/dbraw/zinc/81/81/19/568818119.db2.gz JTLFAQDOXMSPCL-UHFFFAOYSA-N 0 0 432.461 4.864 50 5 IJBARN O=C1N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947378 568859174 /nfs/dbraw/zinc/85/91/74/568859174.db2.gz KBNAAPDHVVBNHO-ZRKSWWEUSA-N 0 0 446.532 4.984 50 5 IJBARN O=C1N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947380 568859249 /nfs/dbraw/zinc/85/92/49/568859249.db2.gz KBNAAPDHVVBNHO-OMCJBDSBSA-N 0 0 446.532 4.984 50 5 IJBARN Cc1[nH]c(CN(C)C(=O)c2cc(C)c(OC(F)F)c(C)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000089587301 568938739 /nfs/dbraw/zinc/93/87/39/568938739.db2.gz WVXJWYAYJDMAMY-UHFFFAOYSA-N 0 0 444.438 4.784 50 5 IJBARN O=C1OC(c2ccccc2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054732 568940426 /nfs/dbraw/zinc/94/04/26/568940426.db2.gz WUANTKBNQSMDLH-LDADJPATSA-N 0 0 431.360 4.640 50 5 IJBARN Cc1cccc(C2=N/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C(=O)O2)c1 ZINC000002054839 568940964 /nfs/dbraw/zinc/94/09/64/568940964.db2.gz HWETZXUQVKJHJV-XDHOZWIPSA-N 0 0 445.387 4.948 50 5 IJBARN COc1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247421 568982309 /nfs/dbraw/zinc/98/23/09/568982309.db2.gz ATUZAXLMZGAZMK-UHFFFAOYSA-N 0 0 432.885 4.652 50 5 IJBARN COc1ccccc1[C@H](C)N(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036248018 568982616 /nfs/dbraw/zinc/98/26/16/568982616.db2.gz VPIKISVHMRVTTL-KRWDZBQOSA-N 0 0 426.494 4.868 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010059805 569152324 /nfs/dbraw/zinc/15/23/24/569152324.db2.gz SGZLPCHOFAAKHP-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN COc1ccc2nc(N(Cc3ccncc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000010254289 569154118 /nfs/dbraw/zinc/15/41/18/569154118.db2.gz AQMOMIGYCSDHNW-VMPITWQZSA-N 0 0 446.488 4.855 50 5 IJBARN Cc1ccc(C2=N/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000013925337 569157385 /nfs/dbraw/zinc/15/73/85/569157385.db2.gz HROUAHGLIBSAGP-UNOMPAQXSA-N 0 0 445.387 4.948 50 5 IJBARN CCOP(=O)(OCC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1 ZINC000016752202 569161139 /nfs/dbraw/zinc/16/11/39/569161139.db2.gz XKGBWUUWZCWAKC-UHFFFAOYSA-N 0 0 431.385 4.753 50 5 IJBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000016899407 569165947 /nfs/dbraw/zinc/16/59/47/569165947.db2.gz QBLMQABJFWWJLV-CQSZACIVSA-N 0 0 445.806 4.709 50 5 IJBARN Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1C ZINC000017122618 569174126 /nfs/dbraw/zinc/17/41/26/569174126.db2.gz PZYACAXONDWGIZ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002246973 569214520 /nfs/dbraw/zinc/21/45/20/569214520.db2.gz YGWHPARTUYNTFJ-HNNXBMFYSA-N 0 0 427.508 4.631 50 5 IJBARN Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002292733 569268300 /nfs/dbraw/zinc/26/83/00/569268300.db2.gz PZEHXVLZJPOISP-UHFFFAOYSA-N 0 0 435.219 4.905 50 5 IJBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)c1 ZINC000002302656 569271488 /nfs/dbraw/zinc/27/14/88/569271488.db2.gz VATWCUPQXDNMSC-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002304079 569271540 /nfs/dbraw/zinc/27/15/40/569271540.db2.gz AJLWWNDZZVVGJH-UHFFFAOYSA-N 0 0 427.508 4.873 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1Cc1ccccc1 ZINC000002355663 569285864 /nfs/dbraw/zinc/28/58/64/569285864.db2.gz DNSWBAZHIOFHGN-UHFFFAOYSA-N 0 0 437.890 4.985 50 5 IJBARN Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008767798 569290334 /nfs/dbraw/zinc/29/03/34/569290334.db2.gz CCBQVDRBUZKSCE-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN COc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000009226376 569294575 /nfs/dbraw/zinc/29/45/75/569294575.db2.gz JETGUYWIOXONSW-UHFFFAOYSA-N 0 0 433.420 4.738 50 5 IJBARN O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1 ZINC000009906341 569298425 /nfs/dbraw/zinc/29/84/25/569298425.db2.gz IHFZWTKEYLYIQN-UHFFFAOYSA-N 0 0 441.896 4.954 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000002400343 569299477 /nfs/dbraw/zinc/29/94/77/569299477.db2.gz VMKSIUZRPXAHFN-UHFFFAOYSA-N 0 0 447.926 4.672 50 5 IJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000002412282 569301007 /nfs/dbraw/zinc/30/10/07/569301007.db2.gz SJUILCPRNPMXLX-UHFFFAOYSA-N 0 0 441.535 4.592 50 5 IJBARN CC1CCN(c2ccc(C(=O)Nc3c4nsnc4ccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000020100683 569333813 /nfs/dbraw/zinc/33/38/13/569333813.db2.gz XWWMBIORLWRWJR-UHFFFAOYSA-N 0 0 431.905 4.742 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@@H](C)C2)cc1 ZINC000020108241 569334330 /nfs/dbraw/zinc/33/43/30/569334330.db2.gz GDTJARVTKFOISF-WAIKUNEKSA-N 0 0 439.512 4.859 50 5 IJBARN Nc1c2cc3c(nc2sc1C(=O)c1ccc([N+](=O)[O-])cc1)CCN(Cc1ccccc1)C3 ZINC000020289834 569359259 /nfs/dbraw/zinc/35/92/59/569359259.db2.gz CHHCHYHZUGTNAQ-UHFFFAOYSA-N 0 0 444.516 4.576 50 5 IJBARN CCc1cccc2c([C@H](CC(=O)NCCc3ccccn3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275984 569388380 /nfs/dbraw/zinc/38/83/80/569388380.db2.gz WAWOZOBCJNNMFK-HSZRJFAPSA-N 0 0 442.519 4.914 50 5 IJBARN Cc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 ZINC000096277774 569388879 /nfs/dbraw/zinc/38/88/79/569388879.db2.gz WHVVHRIDVPDWHX-OAQYLSRUSA-N 0 0 428.448 4.667 50 5 IJBARN C[C@@]1(CNC(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccc([N+](=O)[O-])cc2)CCCO1 ZINC000096292518 569391370 /nfs/dbraw/zinc/39/13/70/569391370.db2.gz OJJDKBACVAJUBM-MBSDFSHPSA-N 0 0 441.915 4.937 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000002506174 569405807 /nfs/dbraw/zinc/40/58/07/569405807.db2.gz ZHMCHBUZSKDJOH-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN COc1ccc(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1[N+](=O)[O-] ZINC000002636386 569412996 /nfs/dbraw/zinc/41/29/96/569412996.db2.gz XNJYNFOLUACWFG-HSZRJFAPSA-N 0 0 430.416 4.866 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000002704787 569417308 /nfs/dbraw/zinc/41/73/08/569417308.db2.gz VAQMWBNHWCFMNG-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN CSc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002763959 569420481 /nfs/dbraw/zinc/42/04/81/569420481.db2.gz KYLJHFJSJHMZLR-UHFFFAOYSA-N 0 0 447.314 4.576 50 5 IJBARN NC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])scc1-c1ccc(Cl)cc1 ZINC000002762978 569420602 /nfs/dbraw/zinc/42/06/02/569420602.db2.gz GWDSHMFCVFACFV-UHFFFAOYSA-N 0 0 436.276 4.981 50 5 IJBARN O=[N+]([O-])c1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)o2)cc1 ZINC000002788134 569421145 /nfs/dbraw/zinc/42/11/45/569421145.db2.gz IZUUXRRLKFTAFN-UHFFFAOYSA-N 0 0 447.476 4.965 50 5 IJBARN Cc1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000002820055 569423000 /nfs/dbraw/zinc/42/30/00/569423000.db2.gz MIDKRBSIAIUPEO-UHFFFAOYSA-N 0 0 448.435 4.933 50 5 IJBARN O=C(NCc1ccco1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000002830629 569423150 /nfs/dbraw/zinc/42/31/50/569423150.db2.gz XLVXTYSKKHILNB-UHFFFAOYSA-N 0 0 445.884 4.574 50 5 IJBARN COc1cccc2cc(-c3nc(-c4cc5cc([N+](=O)[O-])ccc5oc4=O)cs3)c(=O)oc21 ZINC000002878967 569423821 /nfs/dbraw/zinc/42/38/21/569423821.db2.gz BMJMLDAUSZPWNQ-UHFFFAOYSA-N 0 0 448.412 4.607 50 5 IJBARN COCCn1c(C)cc(C(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C ZINC000002890910 569424309 /nfs/dbraw/zinc/42/43/09/569424309.db2.gz GRNJOOVFGWJZOS-UHFFFAOYSA-N 0 0 431.539 4.758 50 5 IJBARN Cc1nn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000002902509 569424605 /nfs/dbraw/zinc/42/46/05/569424605.db2.gz ADNJREHMPIFDED-UHFFFAOYSA-N 0 0 443.353 4.943 50 5 IJBARN COC(=O)c1ccc2c3nc4ccccc4n3c(SCC(=O)c3ccccc3)nc2c1 ZINC000002970619 569433391 /nfs/dbraw/zinc/43/33/91/569433391.db2.gz YVPRZJGMROEPBL-UHFFFAOYSA-N 0 0 427.485 4.797 50 5 IJBARN CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000003005781 569435143 /nfs/dbraw/zinc/43/51/43/569435143.db2.gz DICIEQTYJWFKGW-OAQYLSRUSA-N 0 0 442.512 4.553 50 5 IJBARN O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003043219 569438386 /nfs/dbraw/zinc/43/83/86/569438386.db2.gz BSEAYEZZGFJQMH-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN CC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000003131459 569440681 /nfs/dbraw/zinc/44/06/81/569440681.db2.gz ZQHFXYHTFUMZCG-UHFFFAOYSA-N 0 0 443.415 4.780 50 5 IJBARN CCOC(=O)Cc1ccc(NC(=O)c2ccc(C)c(OCc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000003178052 569441200 /nfs/dbraw/zinc/44/12/00/569441200.db2.gz GPNJXPPKANQBKA-UHFFFAOYSA-N 0 0 448.475 4.840 50 5 IJBARN Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000003187471 569441342 /nfs/dbraw/zinc/44/13/42/569441342.db2.gz YIDYLYJMXJEYCB-KGENOOAVSA-N 0 0 435.867 4.966 50 5 IJBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCc1ccc(Cl)cc1Cl ZINC000003448403 569451518 /nfs/dbraw/zinc/45/15/18/569451518.db2.gz UQUMZWXDDLFCSF-UHFFFAOYSA-N 0 0 449.246 4.635 50 5 IJBARN COCCCN1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C1=O ZINC000008385913 569462674 /nfs/dbraw/zinc/46/26/74/569462674.db2.gz VNXSGKTYAZXUCA-UHFFFAOYSA-N 0 0 439.855 4.778 50 5 IJBARN O=C(N/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCCCC1)c1ccccc1 ZINC000008441266 569464457 /nfs/dbraw/zinc/46/44/57/569464457.db2.gz PUVZRLBCPZDNQN-HEHNFIMWSA-N 0 0 445.475 4.638 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827406 569477626 /nfs/dbraw/zinc/47/76/26/569477626.db2.gz YCJSYXBBVIAZDS-IBGZPJMESA-N 0 0 447.472 4.833 50 5 IJBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCS[C@@H]1c1ccc2c3c(cccc31)CC2 ZINC000008834480 569477912 /nfs/dbraw/zinc/47/79/12/569477912.db2.gz CJRLJNCTPTWBNT-JOCHJYFZSA-N 0 0 435.461 4.643 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(C(C)C)nc2c1c(C)nn2C(C)(C)C ZINC000040130842 569490347 /nfs/dbraw/zinc/49/03/47/569490347.db2.gz OHBFBLFDYZWIKB-UHFFFAOYSA-N 0 0 425.489 4.787 50 5 IJBARN C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008984388 569494772 /nfs/dbraw/zinc/49/47/72/569494772.db2.gz FQBDWCIHHANRIN-LBPRGKRZSA-N 0 0 443.916 4.826 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009109414 569501934 /nfs/dbraw/zinc/50/19/34/569501934.db2.gz LDCZFVJSWIPHJA-QFIPXVFZSA-N 0 0 441.443 4.771 50 5 IJBARN Cc1cccc2c1N(CCCn1c3nc4ccccc4nc3c3cccc(C)c31)C(=O)C2=O ZINC000009253542 569516195 /nfs/dbraw/zinc/51/61/95/569516195.db2.gz YVWJOOSDUAGRLQ-UHFFFAOYSA-N 0 0 434.499 4.974 50 5 IJBARN COc1ccc(-c2coc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1OC ZINC000009281155 569518566 /nfs/dbraw/zinc/51/85/66/569518566.db2.gz LLAHVFYEABNTBS-UHFFFAOYSA-N 0 0 433.416 4.964 50 5 biogenic IJBARN Cc1c(Cl)cccc1NC(=O)c1c(N)c(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000009316957 569522314 /nfs/dbraw/zinc/52/23/14/569522314.db2.gz UXUHXIZLDSOURB-UHFFFAOYSA-N 0 0 448.866 4.875 50 5 IJBARN O=C(Nc1c2ccccc2oc1C(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000009328370 569522877 /nfs/dbraw/zinc/52/28/77/569522877.db2.gz ASUXYFYOUQXHAD-UHFFFAOYSA-N 0 0 430.372 4.553 50 5 IJBARN Cc1ccc(-c2csc3ncn(CC(=O)c4ccc(C)c([N+](=O)[O-])c4)c(=O)c23)s1 ZINC000009794167 569568414 /nfs/dbraw/zinc/56/84/14/569568414.db2.gz QPKZLNWCQCRCLN-UHFFFAOYSA-N 0 0 425.491 4.594 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2c(cccc2F)s1 ZINC000009829715 569570122 /nfs/dbraw/zinc/57/01/22/569570122.db2.gz WLLQVLIFJLIXMF-MDZDMXLPSA-N 0 0 434.452 4.985 50 5 IJBARN COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000009944290 569574068 /nfs/dbraw/zinc/57/40/68/569574068.db2.gz JBUICIZQHYFPGG-JXMROGBWSA-N 0 0 437.452 4.705 50 5 IJBARN C[C@@H](NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1Cl ZINC000010022024 569577213 /nfs/dbraw/zinc/57/72/13/569577213.db2.gz MBSDNHLEUJTOKR-NXEZZACHSA-N 0 0 445.686 4.978 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(Nc2cccc(C)c2)s1 ZINC000010022452 569577282 /nfs/dbraw/zinc/57/72/82/569577282.db2.gz VODUTWUZZOMWAT-GFCCVEGCSA-N 0 0 445.526 4.626 50 5 IJBARN CCc1cc([N+](=O)[O-])c(Oc2c(F)c(F)nc(N3CCOCC3)c2F)c(C(C)(C)C)c1 ZINC000002200242 132248714 /nfs/dbraw/zinc/24/87/14/132248714.db2.gz UCYXTBDAJGDKTH-UHFFFAOYSA-N 0 0 439.434 4.896 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)cc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008737758 132292301 /nfs/dbraw/zinc/29/23/01/132292301.db2.gz JPTUJGFZHNHDRO-UHFFFAOYSA-N 0 0 430.770 4.502 50 5 IJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(Cl)nc3ccccc32)CC1 ZINC000009721001 132327459 /nfs/dbraw/zinc/32/74/59/132327459.db2.gz SXOSEVYRPBGYDQ-UHFFFAOYSA-N 0 0 437.809 4.537 50 5 IJBARN Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(Cl)c1 ZINC000013946144 132355520 /nfs/dbraw/zinc/35/55/20/132355520.db2.gz RIEWMELMIWDZPT-UHFFFAOYSA-N 0 0 427.810 4.538 50 5 IJBARN CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035778209 521601694 /nfs/dbraw/zinc/60/16/94/521601694.db2.gz JDMVKMFTVGUZDY-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN CC[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Br)cc1 ZINC000012517147 522367371 /nfs/dbraw/zinc/36/73/71/522367371.db2.gz OKIXLAXGNBWILE-SFHVURJKSA-N 0 0 446.345 4.841 50 5 IJBARN COc1cc2ccc3c(CCN(C)C(=O)C4CCC4)cc(OC)c(OC)c3c2cc1OC ZINC000263586149 523058723 /nfs/dbraw/zinc/05/87/23/523058723.db2.gz QPXIULKSHYMQLV-UHFFFAOYSA-N 0 0 437.536 4.828 50 5 biogenic IJBARN COc1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000022289039 523336657 /nfs/dbraw/zinc/33/66/57/523336657.db2.gz DJTYDQJIFQNPOI-DEDYPNTBSA-N 0 0 435.461 4.631 50 5 IJBARN CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-] ZINC000012855366 523624952 /nfs/dbraw/zinc/62/49/52/523624952.db2.gz SEBPYCGYVJWGDO-ISZGNANSSA-N 0 0 438.452 4.816 50 5 IJBARN COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)C2)c2ccccc12 ZINC000012897863 523641130 /nfs/dbraw/zinc/64/11/30/523641130.db2.gz GUJFFICGKSICBK-KRWDZBQOSA-N 0 0 447.491 4.556 50 5 IJBARN COc1ccc(NC(=O)[C@H](Oc2ccc(C)nc2[N+](=O)[O-])c2ccccc2)cc1Cl ZINC000023042883 524610422 /nfs/dbraw/zinc/61/04/22/524610422.db2.gz UDCRBSXKMIGASS-LJQANCHMSA-N 0 0 427.844 4.719 50 5 IJBARN COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012909197 524886635 /nfs/dbraw/zinc/88/66/35/524886635.db2.gz NTTCVAKSDVWDJD-CYBMUJFWSA-N 0 0 448.401 4.641 50 5 IJBARN C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1sccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012380749 525938813 /nfs/dbraw/zinc/93/88/13/525938813.db2.gz LRKVGEGFJVAWES-NSHDSACASA-N 0 0 447.419 4.593 50 5 IJBARN CSc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000012628359 525968497 /nfs/dbraw/zinc/96/84/97/525968497.db2.gz JDCYGZYHCDTQND-LJQANCHMSA-N 0 0 446.532 4.917 50 5 IJBARN O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000003000137 526437760 /nfs/dbraw/zinc/43/77/60/526437760.db2.gz AYQLTGXEKKDUPA-UHFFFAOYSA-N 0 0 431.444 4.558 50 5 IJBARN Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1[N+](=O)[O-] ZINC000021112553 526458204 /nfs/dbraw/zinc/45/82/04/526458204.db2.gz LVVLIHNSIODTAP-BJMVGYQFSA-N 0 0 433.873 4.824 50 5 IJBARN Cn1c(C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)nc2ccccc21 ZINC000012628949 527066100 /nfs/dbraw/zinc/06/61/00/527066100.db2.gz OVEQJWTVHIXKQO-FQEVSTJZSA-N 0 0 434.883 4.849 50 5 IJBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 ZINC000012561615 527394709 /nfs/dbraw/zinc/39/47/09/527394709.db2.gz XMWZKNZIBMDOBD-RDPSFJRHSA-N 0 0 429.432 4.608 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000009730810 527607920 /nfs/dbraw/zinc/60/79/20/527607920.db2.gz ACEXRXMFCLJAQM-QHHAFSJGSA-N 0 0 440.714 4.917 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1CCc1ccccc1 ZINC000002318026 555768319 /nfs/dbraw/zinc/76/83/19/555768319.db2.gz XOIJQGJMMWJTQB-UHFFFAOYSA-N 0 0 431.499 4.585 50 5 IJBARN Cc1nn(Cc2ccccc2C(=O)Nc2ccc(OC(F)F)cc2C)c(C)c1[N+](=O)[O-] ZINC000002796579 556145827 /nfs/dbraw/zinc/14/58/27/556145827.db2.gz INANGQSOMBZXKE-UHFFFAOYSA-N 0 0 430.411 4.619 50 5 IJBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(C)C)cc2)c1=O ZINC000008836781 556226036 /nfs/dbraw/zinc/22/60/36/556226036.db2.gz XRCAIZGGPFGWNV-UHFFFAOYSA-N 0 0 441.535 4.834 50 5 IJBARN CCNc1ccc(C(=O)OCC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc1[N+](=O)[O-] ZINC000014358576 556414222 /nfs/dbraw/zinc/41/42/22/556414222.db2.gz QNYMQGUUIBWAJS-UHFFFAOYSA-N 0 0 449.507 4.727 50 5 IJBARN Cc1c2cc(Cl)ccc2oc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000015821226 556553521 /nfs/dbraw/zinc/55/35/21/556553521.db2.gz DCCLGOFVYSMESH-UHFFFAOYSA-N 0 0 434.279 4.919 50 5 IJBARN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000005070678 556630623 /nfs/dbraw/zinc/63/06/23/556630623.db2.gz TZSILJTZDGVKQM-SFHVURJKSA-N 0 0 425.481 4.853 50 5 IJBARN CC(C)(C)OC(=O)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000005082022 556631901 /nfs/dbraw/zinc/63/19/01/556631901.db2.gz VLMCTPFWZOAEEA-UHFFFAOYSA-N 0 0 425.481 4.937 50 5 IJBARN Cc1ccc2[nH]c(=O)c(CN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3C)cc2c1 ZINC000013659740 556707794 /nfs/dbraw/zinc/70/77/94/556707794.db2.gz SGOOJYULLLQUOV-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1ccc(OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)cc1 ZINC000033027822 556708239 /nfs/dbraw/zinc/70/82/39/556708239.db2.gz SFAWQJSXVSGZGJ-UHFFFAOYSA-N 0 0 445.426 4.802 50 5 IJBARN COc1cc(CN2COc3c(C)c4oc(=O)c5ccccc5c4cc3C2)cc(OC)c1OC ZINC000061997671 556763777 /nfs/dbraw/zinc/76/37/77/556763777.db2.gz VIOMPOANMKJJPP-UHFFFAOYSA-N 0 0 447.487 4.633 50 5 biogenic IJBARN O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013946290 556974602 /nfs/dbraw/zinc/97/46/02/556974602.db2.gz AAWANSQQDFRXKS-UHFFFAOYSA-N 0 0 442.475 4.933 50 5 IJBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 ZINC000010904804 557086681 /nfs/dbraw/zinc/08/66/81/557086681.db2.gz PMYOVZCJFJJKAS-UHFFFAOYSA-N 0 0 435.814 4.773 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCCCC2)cc1 ZINC000049629689 557115860 /nfs/dbraw/zinc/11/58/60/557115860.db2.gz AKFNHAJRYZQDCF-JOCHJYFZSA-N 0 0 425.485 4.613 50 5 IJBARN O=C(N/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCCCC1)c1ccccc1 ZINC000033343209 557121965 /nfs/dbraw/zinc/12/19/65/557121965.db2.gz PUVZRLBCPZDNQN-FXBPSFAMSA-N 0 0 445.475 4.638 50 5 IJBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000000647192 557123932 /nfs/dbraw/zinc/12/39/32/557123932.db2.gz WWIHXCOXPPEJJU-UHFFFAOYSA-N 0 0 441.900 4.977 50 5 IJBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000000675540 557132586 /nfs/dbraw/zinc/13/25/86/557132586.db2.gz GZZLPOSGIIQTAO-IBGZPJMESA-N 0 0 433.449 4.932 50 5 IJBARN O=C(Oc1cc(=O)n(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000000704371 557138261 /nfs/dbraw/zinc/13/82/61/557138261.db2.gz DHBZAPZRFFXMCB-UHFFFAOYSA-N 0 0 447.834 4.680 50 5 IJBARN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2 ZINC000000716121 557144341 /nfs/dbraw/zinc/14/43/41/557144341.db2.gz HEZSEVAJPMMFHQ-HSZRJFAPSA-N 0 0 436.439 4.539 50 5 IJBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2C)no1 ZINC000044086877 557209845 /nfs/dbraw/zinc/20/98/45/557209845.db2.gz AEHJJYNYXJIDGE-UHFFFAOYSA-N 0 0 449.492 4.783 50 5 IJBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccccc3c2=O)cc1OC ZINC000101192123 557263012 /nfs/dbraw/zinc/26/30/12/557263012.db2.gz ZZJQXHFPIGSJLK-UHFFFAOYSA-N 0 0 446.415 4.638 50 5 IJBARN O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC([C@H](O)c2ccccc2)CC1 ZINC000023384807 557352132 /nfs/dbraw/zinc/35/21/32/557352132.db2.gz RHEIFBUQCCRRNV-XMMPIXPASA-N 0 0 431.492 4.924 50 5 IJBARN CCN(Cc1ccccc1)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000102784097 557387832 /nfs/dbraw/zinc/38/78/32/557387832.db2.gz JFVMSUFCMAMXCN-OAQYLSRUSA-N 0 0 429.476 4.668 50 5 IJBARN CCOc1cc(C(=O)Nc2ccc(OC)c(OC3CCCC3)c2)c([N+](=O)[O-])cc1OC ZINC000024507331 557435897 /nfs/dbraw/zinc/43/58/97/557435897.db2.gz MIAMZAXJFGODQH-UHFFFAOYSA-N 0 0 430.457 4.584 50 5 IJBARN O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000110470770 557514267 /nfs/dbraw/zinc/51/42/67/557514267.db2.gz NDQQYPACYFLENU-LJQANCHMSA-N 0 0 434.883 4.963 50 5 IJBARN CCOC(=O)c1c(C)n(C[C@H](O)c2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc21 ZINC000000896348 557858855 /nfs/dbraw/zinc/85/88/55/557858855.db2.gz HIJHYCPFDGELSB-NRFANRHFSA-N 0 0 434.448 4.627 50 5 IJBARN O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl ZINC000008667166 562960646 /nfs/dbraw/zinc/96/06/46/562960646.db2.gz JDTZIGISGMVZKK-UHFFFAOYSA-N 0 0 437.752 4.777 50 5 IJBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)Nc2nc3ccccc3n21 ZINC000013124557 562984822 /nfs/dbraw/zinc/98/48/22/562984822.db2.gz WPGNVRCXQYUTIU-QFIPXVFZSA-N 0 0 425.448 4.981 50 5 IJBARN Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 ZINC000001023800 568652946 /nfs/dbraw/zinc/65/29/46/568652946.db2.gz QUVSXJZDXQMWMX-UHFFFAOYSA-N 0 0 430.869 4.642 50 5 IJBARN O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001132186 568661482 /nfs/dbraw/zinc/66/14/82/568661482.db2.gz ZOYQLRQHDUSQBE-UHFFFAOYSA-N 0 0 427.214 4.746 50 5 IJBARN O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001134089 568661819 /nfs/dbraw/zinc/66/18/19/568661819.db2.gz QHQDCSUOICNKAT-UHFFFAOYSA-N 0 0 445.475 4.878 50 5 IJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1 ZINC000001164773 568664244 /nfs/dbraw/zinc/66/42/44/568664244.db2.gz PEDJMLAEKQQSOM-KRXBUXKQSA-N 0 0 428.613 4.505 50 5 IJBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000001173594 568732348 /nfs/dbraw/zinc/73/23/48/568732348.db2.gz XDPDOGUCRUNWAA-UHFFFAOYSA-N 0 0 447.822 4.793 50 5 IJBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000001173979 568732660 /nfs/dbraw/zinc/73/26/60/568732660.db2.gz WXNNIVUDKXFMLE-UHFFFAOYSA-N 0 0 432.933 4.674 50 5 IJBARN O=C(Nc1ccc(I)cc1Cl)c1ccc([N+](=O)[O-])cc1Cl ZINC000001217198 568737799 /nfs/dbraw/zinc/73/77/99/568737799.db2.gz SJHUCJGQXYCXLU-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN Cc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCCCC2)n1 ZINC000015838358 568844253 /nfs/dbraw/zinc/84/42/53/568844253.db2.gz MBYKRPZLNSATBK-UHFFFAOYSA-N 0 0 432.484 4.679 50 5 IJBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000015856559 568844839 /nfs/dbraw/zinc/84/48/39/568844839.db2.gz MCAYIGZDDBXICA-MDWZMJQESA-N 0 0 443.488 4.665 50 5 IJBARN COC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000016046900 568868930 /nfs/dbraw/zinc/86/89/30/568868930.db2.gz UAAJRJSHKYVAFP-QNGOZBTKSA-N 0 0 426.432 4.556 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(I)ccc1Cl ZINC000016156602 568872044 /nfs/dbraw/zinc/87/20/44/568872044.db2.gz YRYJDRVQLNWKEY-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN O=C1S/C(=C/c2ccc(Br)s2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000016156502 568872098 /nfs/dbraw/zinc/87/20/98/568872098.db2.gz CXDSBYGYJPXZAQ-KPKJPENVSA-N 0 0 425.285 4.655 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)Oc1cc(C)c(I)cc1C ZINC000001560690 568875514 /nfs/dbraw/zinc/87/55/14/568875514.db2.gz SKMALKQLULZUBS-UHFFFAOYSA-N 0 0 426.210 4.736 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccc2ccccc2c1Br ZINC000016382083 568886369 /nfs/dbraw/zinc/88/63/69/568886369.db2.gz ZBBHPNPUJXCOKR-UHFFFAOYSA-N 0 0 431.242 4.537 50 5 IJBARN O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016447940 568903357 /nfs/dbraw/zinc/90/33/57/568903357.db2.gz NKBBNOGCDCATRC-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000006878433 569094643 /nfs/dbraw/zinc/09/46/43/569094643.db2.gz WWQPGGYCSZCZMT-UHFFFAOYSA-N 0 0 431.905 4.566 50 5 IJBARN C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1Cc1cccc([N+](=O)[O-])c1 ZINC000037356550 569172169 /nfs/dbraw/zinc/17/21/69/569172169.db2.gz CHPVUDJDWXNTIS-INIZCTEOSA-N 0 0 439.903 4.541 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 ZINC000017101500 569173254 /nfs/dbraw/zinc/17/32/54/569173254.db2.gz CXFVNHBYFKCZGL-RTBURBONSA-N 0 0 437.525 4.517 50 5 IJBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1cccc(F)c1F ZINC000037574938 569201361 /nfs/dbraw/zinc/20/13/61/569201361.db2.gz BLAFOTYJJRLTMN-SFHVURJKSA-N 0 0 444.434 4.615 50 5 IJBARN CCOC(=O)c1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)c1 ZINC000002214473 569202803 /nfs/dbraw/zinc/20/28/03/569202803.db2.gz CAKYRMDVHHZKNJ-UHFFFAOYSA-N 0 0 439.431 4.721 50 5 IJBARN CCCCn1c(=O)nc2n(-c3ccc(OC)c(Cl)c3)c3cc(Cl)ccc3cc-2c1=O ZINC000002222310 569204566 /nfs/dbraw/zinc/20/45/66/569204566.db2.gz UHAVMJUUSIZCOD-UHFFFAOYSA-N 0 0 444.318 4.768 50 5 IJBARN COc1ccccc1-n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000002223082 569204732 /nfs/dbraw/zinc/20/47/32/569204732.db2.gz GHFBIRFKQTVCHE-UHFFFAOYSA-N 0 0 447.498 4.649 50 5 IJBARN C[C@@H](c1ccccc1)n1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(F)cc1 ZINC000002225293 569205837 /nfs/dbraw/zinc/20/58/37/569205837.db2.gz CNHJUNHFTAWTIJ-INIZCTEOSA-N 0 0 425.463 4.664 50 5 IJBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccccc3)c2=O)cc1 ZINC000002247655 569214652 /nfs/dbraw/zinc/21/46/52/569214652.db2.gz QIFLNTVMPNIQJD-UHFFFAOYSA-N 0 0 431.499 4.949 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CC(C)C)c3=O)cc1Cl ZINC000002250159 569214893 /nfs/dbraw/zinc/21/48/93/569214893.db2.gz FWNVNTMNIVQTJG-UHFFFAOYSA-N 0 0 433.899 4.602 50 5 IJBARN Cc1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)c1 ZINC000027521683 569218224 /nfs/dbraw/zinc/21/82/24/569218224.db2.gz IUCRBAXBLVNCOE-KGENOOAVSA-N 0 0 435.867 4.966 50 5 IJBARN Cc1ccc(C)c(C(=O)COC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000027519977 569218236 /nfs/dbraw/zinc/21/82/36/569218236.db2.gz VHJDNWLTFAYVOL-UHFFFAOYSA-N 0 0 432.432 4.504 50 5 IJBARN O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027522717 569262478 /nfs/dbraw/zinc/26/24/78/569262478.db2.gz OMBANAUCPBCOJV-UHFFFAOYSA-N 0 0 428.235 4.888 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)cc1 ZINC000002302603 569271575 /nfs/dbraw/zinc/27/15/75/569271575.db2.gz RXRRMUDZCBXADP-UHFFFAOYSA-N 0 0 447.498 4.649 50 5 IJBARN Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000027637032 569282553 /nfs/dbraw/zinc/28/25/53/569282553.db2.gz BKKQDZSOZQJOED-UHFFFAOYSA-N 0 0 425.876 4.794 50 5 IJBARN Cc1ccc(NC(=O)CCc2nnc(SCc3ccccc3[N+](=O)[O-])n2C)cc1Cl ZINC000009328782 569295574 /nfs/dbraw/zinc/29/55/74/569295574.db2.gz YLPITBXXTLKPJQ-UHFFFAOYSA-N 0 0 445.932 4.549 50 5 IJBARN O=C(Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012988984 569305963 /nfs/dbraw/zinc/30/59/63/569305963.db2.gz YZZDJDPAQHXLDL-UHFFFAOYSA-N 0 0 428.857 4.509 50 5 IJBARN CCOc1ccc(C(=O)c2ccccc2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000013059186 569308556 /nfs/dbraw/zinc/30/85/56/569308556.db2.gz HKXHXLMEGBVNFS-UHFFFAOYSA-N 0 0 449.459 4.980 50 5 IJBARN Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000013145524 569311481 /nfs/dbraw/zinc/31/14/81/569311481.db2.gz YYLFIYOHKDZBEZ-IBGZPJMESA-N 0 0 449.492 4.764 50 5 IJBARN O=[N+]([O-])c1cc2c(cc1C1N(Cc3ccccc3)CCCN1Cc1ccccc1)OCO2 ZINC000019323851 569318275 /nfs/dbraw/zinc/31/82/75/569318275.db2.gz FZTVVKPNQZSUBU-UHFFFAOYSA-N 0 0 431.492 4.730 50 5 IJBARN CCN(CC)C(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 ZINC000019893162 569331673 /nfs/dbraw/zinc/33/16/73/569331673.db2.gz SASYIUHYFKQOAI-CJLVFECKSA-N 0 0 447.491 4.803 50 5 IJBARN C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1cccc([N+](=O)[O-])c1)C(=O)N2c1ccccc1 ZINC000020156286 569336324 /nfs/dbraw/zinc/33/63/24/569336324.db2.gz IZALYFWTAGNKDG-RDPSFJRHSA-N 0 0 429.432 4.917 50 5 IJBARN COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc2oc3ccccc3c(=O)c2c1 ZINC000095457282 569368945 /nfs/dbraw/zinc/36/89/45/569368945.db2.gz NMKBJFCJUPKHLP-UHFFFAOYSA-N 0 0 445.471 4.955 50 5 IJBARN CC[C@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccccc1Cl ZINC000096288382 569390435 /nfs/dbraw/zinc/39/04/35/569390435.db2.gz ZROOLEVRHXKLSP-AWEZNQCLSA-N 0 0 428.876 4.782 50 5 IJBARN Cc1cccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)C3CCCCC3)n2)c1 ZINC000096293615 569391687 /nfs/dbraw/zinc/39/16/87/569391687.db2.gz GRKDNNBSCCNZLW-UHFFFAOYSA-N 0 0 434.496 4.971 50 5 IJBARN Cc1sc(NC(=O)c2cccc(Cn3cc([N+](=O)[O-])cn3)c2)nc1-c1ccc(C)cc1 ZINC000002735336 569419667 /nfs/dbraw/zinc/41/96/67/569419667.db2.gz ZMWWFWSGYRQTEM-UHFFFAOYSA-N 0 0 433.493 4.832 50 5 IJBARN CCCCOc1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC ZINC000002844711 569423228 /nfs/dbraw/zinc/42/32/28/569423228.db2.gz SAPAWTBQWLAJOA-MHWRWJLKSA-N 0 0 430.844 4.780 50 5 IJBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000002871452 569423734 /nfs/dbraw/zinc/42/37/34/569423734.db2.gz YZBJWACTONYMGD-UHFFFAOYSA-N 0 0 444.495 4.736 50 5 IJBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000002875421 569423860 /nfs/dbraw/zinc/42/38/60/569423860.db2.gz PIBJWLPNVCFKPH-UHFFFAOYSA-N 0 0 445.504 4.882 50 5 IJBARN CCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002917378 569424870 /nfs/dbraw/zinc/42/48/70/569424870.db2.gz VNHLHHSLPGMIHM-DZZUKKPASA-N 0 0 425.470 4.776 50 5 IJBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029068813 569425883 /nfs/dbraw/zinc/42/58/83/569425883.db2.gz SNWKPANSYCETLB-QFIPXVFZSA-N 0 0 427.464 4.591 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1 ZINC000002939918 569426556 /nfs/dbraw/zinc/42/65/56/569426556.db2.gz VJOJKBWMURHMKO-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000003057387 569439049 /nfs/dbraw/zinc/43/90/49/569439049.db2.gz QSJVYEDRDWZDIS-IBGZPJMESA-N 0 0 433.449 4.932 50 5 IJBARN Cc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000003165131 569441104 /nfs/dbraw/zinc/44/11/04/569441104.db2.gz KSLBUQXEMHZRRD-UHFFFAOYSA-N 0 0 432.845 4.809 50 5 IJBARN CCCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000003321838 569445948 /nfs/dbraw/zinc/44/59/48/569445948.db2.gz WWMFWBBAVRIYJJ-UHFFFAOYSA-N 0 0 439.859 4.674 50 5 IJBARN O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1F ZINC000058174733 569449607 /nfs/dbraw/zinc/44/96/07/569449607.db2.gz UWLXMTXBEHLMFY-FQEVSTJZSA-N 0 0 441.846 4.887 50 5 IJBARN Cc1ccc(-n2c(SCC(=O)c3cc([N+](=O)[O-])c[nH]3)nnc2-c2ccccc2)cc1C ZINC000003438212 569451125 /nfs/dbraw/zinc/45/11/25/569451125.db2.gz UVHWMDJGMGYPGI-UHFFFAOYSA-N 0 0 433.493 4.762 50 5 IJBARN Cc1ccc(-n2c(Sc3ccc(C(N)=O)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1C ZINC000003449943 569451605 /nfs/dbraw/zinc/45/16/05/569451605.db2.gz JEPKZYQGEMAVSZ-UHFFFAOYSA-N 0 0 445.504 4.709 50 5 IJBARN O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003770708 569456429 /nfs/dbraw/zinc/45/64/29/569456429.db2.gz GTQQNJYYNBEZMF-UHFFFAOYSA-N 0 0 434.502 4.998 50 5 IJBARN COc1cc(C(=O)N[C@H](c2ccccc2)C2CCCCC2)c([N+](=O)[O-])c(OC)c1OC ZINC000031798635 569457481 /nfs/dbraw/zinc/45/74/81/569457481.db2.gz GMBFNRLJLYRUDF-LJQANCHMSA-N 0 0 428.485 4.672 50 5 IJBARN Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)c1 ZINC000004090888 569458954 /nfs/dbraw/zinc/45/89/54/569458954.db2.gz FXNYDTAQYAMWSJ-UHFFFAOYSA-N 0 0 448.504 4.591 50 5 IJBARN CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OC ZINC000004290078 569461743 /nfs/dbraw/zinc/46/17/43/569461743.db2.gz XMIJQJAPUQKBHX-WEVVVXLNSA-N 0 0 435.274 4.807 50 5 IJBARN C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008453331 569464964 /nfs/dbraw/zinc/46/49/64/569464964.db2.gz ZIBVJAULSWTVGC-VIFPVBQESA-N 0 0 444.079 4.526 50 5 IJBARN O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccnc1Oc1ccccc1 ZINC000008649294 569469588 /nfs/dbraw/zinc/46/95/88/569469588.db2.gz FYOXZUYZIXAQKG-UHFFFAOYSA-N 0 0 446.385 4.643 50 5 IJBARN CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1 ZINC000008868927 569480356 /nfs/dbraw/zinc/48/03/56/569480356.db2.gz SNKKBKNTAYEYPA-UHFFFAOYSA-N 0 0 445.412 4.677 50 5 IJBARN CCC(=O)Oc1cn(CCc2ccc(OC)cc2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871209 569480789 /nfs/dbraw/zinc/48/07/89/569480789.db2.gz HSGZSPUIMPYKDW-UHFFFAOYSA-N 0 0 442.519 4.966 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)C3=O ZINC000009015666 569496776 /nfs/dbraw/zinc/49/67/76/569496776.db2.gz QLRKUAIKBDMSIB-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3nc2-c2cccc([N+](=O)[O-])c2)c1 ZINC000009076555 569500276 /nfs/dbraw/zinc/50/02/76/569500276.db2.gz DGSJULOVZUYMOA-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000009088035 569500817 /nfs/dbraw/zinc/50/08/17/569500817.db2.gz HHYWIRMIZUXHSQ-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN Cc1cccc(NC(=O)COc2cccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)c2)c1 ZINC000040488344 569506859 /nfs/dbraw/zinc/50/68/59/569506859.db2.gz MLYYLZRYBVDBCG-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN Nc1c(C(=O)Nc2cccc(Cl)c2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316891 569522285 /nfs/dbraw/zinc/52/22/85/569522285.db2.gz KCTABRDFIMDSBW-UHFFFAOYSA-N 0 0 434.839 4.566 50 5 IJBARN Cc1ccc(OCC(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009414304 569531996 /nfs/dbraw/zinc/53/19/96/569531996.db2.gz OGRXKTOWLXUVBE-UHFFFAOYSA-N 0 0 445.431 4.919 50 5 IJBARN CNc1ccc(-c2nn(-c3ncc(Cl)cc3Cl)c(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000009509185 569542495 /nfs/dbraw/zinc/54/24/95/569542495.db2.gz VLQHXWJNLZLKNR-UHFFFAOYSA-N 0 0 442.262 4.704 50 5 IJBARN Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])s2)cc1 ZINC000009510262 569542677 /nfs/dbraw/zinc/54/26/77/569542677.db2.gz WTYOVIBEDOECFY-UHFFFAOYSA-N 0 0 429.527 4.846 50 5 IJBARN CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000009529493 569544825 /nfs/dbraw/zinc/54/48/25/569544825.db2.gz ISKJFHQBVNOOAF-UHFFFAOYSA-N 0 0 427.533 4.833 50 5 IJBARN COc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000010187614 569578633 /nfs/dbraw/zinc/57/86/33/569578633.db2.gz FCCKTRRCNUCVIX-UHFFFAOYSA-N 0 0 426.479 4.517 50 5 IJBARN Cc1ccc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(-c3ccccc3)c2c1 ZINC000009064998 132301739 /nfs/dbraw/zinc/30/17/39/132301739.db2.gz QRAWBDSETUFKKI-UHFFFAOYSA-N 0 0 425.492 4.840 50 5 IJBARN CC(=O)Oc1cccc2ccc(/C=C/c3cc(Cl)cc([N+](=O)[O-])c3OC(C)=O)nc21 ZINC000012380046 519759781 /nfs/dbraw/zinc/75/97/81/519759781.db2.gz TXQGBMMHHIIYDI-VQHVLOKHSA-N 0 0 426.812 4.817 50 5 IJBARN CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000009971679 534612841 /nfs/dbraw/zinc/61/28/41/534612841.db2.gz HMDWPOGXGFUFQV-UHFFFAOYSA-N 0 0 430.936 4.669 50 5 IJBARN CCn1ncc(Cl)c1-c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000017101721 523690951 /nfs/dbraw/zinc/69/09/51/523690951.db2.gz CKGOPJDIOCAUJK-UHFFFAOYSA-N 0 0 437.838 4.751 50 5 IJBARN COc1cccc2c1N(S(=O)(=O)c1ccc3oc4cc([N+](=O)[O-])ccc4c3c1)CCC2 ZINC000012371696 524231294 /nfs/dbraw/zinc/23/12/94/524231294.db2.gz MDOJDTLSEHURJM-UHFFFAOYSA-N 0 0 438.461 4.644 50 5 IJBARN COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017138993 524366285 /nfs/dbraw/zinc/36/62/85/524366285.db2.gz QKAFGFQGVKGHOM-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000017159464 524531505 /nfs/dbraw/zinc/53/15/05/524531505.db2.gz PIUOATMXBMVOEM-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN Cc1ccc(Cl)cc1Nc1nnc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1 ZINC000020664019 524760290 /nfs/dbraw/zinc/76/02/90/524760290.db2.gz WRZOJIXEWWJSSB-UHFFFAOYSA-N 0 0 431.905 4.655 50 5 IJBARN Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1 ZINC000012442040 525163201 /nfs/dbraw/zinc/16/32/01/525163201.db2.gz TXARNKYZECUXRC-UHFFFAOYSA-N 0 0 437.456 4.533 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371476 525483339 /nfs/dbraw/zinc/48/33/39/525483339.db2.gz JQPDCTQLWUKKLR-QFIPXVFZSA-N 0 0 433.489 4.934 50 5 IJBARN COc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1ccccc1C(F)(F)F ZINC000020663647 525600188 /nfs/dbraw/zinc/60/01/88/525600188.db2.gz LVUKFXSMHJVFKE-UHFFFAOYSA-N 0 0 426.394 4.821 50 5 IJBARN Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012427820 527066056 /nfs/dbraw/zinc/06/60/56/527066056.db2.gz NLULGAPWWSMOBR-UHFFFAOYSA-N 0 0 448.957 4.785 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012342259 527157975 /nfs/dbraw/zinc/15/79/75/527157975.db2.gz QWRFFTIWIYJWEY-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=C(Nc1nccs1)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1ccc(Cl)cc1 ZINC000020616595 527527722 /nfs/dbraw/zinc/52/77/22/527527722.db2.gz HYJZRDPMIVVDEF-PYCFMQQDSA-N 0 0 426.841 4.936 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 ZINC000008444805 556179290 /nfs/dbraw/zinc/17/92/90/556179290.db2.gz DZLWUMPIXKQDOB-UHFFFAOYSA-N 0 0 435.665 4.508 50 5 IJBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-] ZINC000008831354 556225158 /nfs/dbraw/zinc/22/51/58/556225158.db2.gz ACVQGEXNEWGNLB-UHFFFAOYSA-N 0 0 447.822 4.793 50 5 IJBARN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000011083719 556533418 /nfs/dbraw/zinc/53/34/18/556533418.db2.gz GGCQJGDBCLMVEQ-UHFFFAOYSA-N 0 0 441.491 4.855 50 5 IJBARN COc1cc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)ccc1OC(F)F ZINC000013643734 556542881 /nfs/dbraw/zinc/54/28/81/556542881.db2.gz CFJGOJJQVYOUOZ-UHFFFAOYSA-N 0 0 427.436 4.781 50 5 IJBARN CC(C)OC(=O)/C(NC(=O)c1ccccc1)=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000015684577 556543092 /nfs/dbraw/zinc/54/30/92/556543092.db2.gz WKGBATGKEOCSML-FCQUAONHSA-N 0 0 428.444 4.716 50 5 IJBARN COc1ccc(NC2=C[C@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100705427 556650952 /nfs/dbraw/zinc/65/09/52/556650952.db2.gz HPPHFUFOTKNXSL-HSZRJFAPSA-N 0 0 431.448 4.696 50 5 IJBARN COc1cc(CCC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)cc(OC)c1 ZINC000011128346 556710807 /nfs/dbraw/zinc/71/08/07/556710807.db2.gz YLZLXLWOQMLWAQ-UHFFFAOYSA-N 0 0 432.904 4.750 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccco1 ZINC000013778481 556731305 /nfs/dbraw/zinc/73/13/05/556731305.db2.gz NQOBZJDWGPBNKC-IBGZPJMESA-N 0 0 436.807 4.693 50 5 IJBARN Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000017180734 557034483 /nfs/dbraw/zinc/03/44/83/557034483.db2.gz FWJHCDSXNLZRQI-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)C1c3ccccc3C2c2ccccc21 ZINC000017748052 557115474 /nfs/dbraw/zinc/11/54/74/557115474.db2.gz INGNBOWBXDLSJJ-JQBYJRRVSA-N 0 0 430.847 4.645 50 5 IJBARN O=c1/c(=C/C=C/c2ccc([N+](=O)[O-])o2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 ZINC000033334870 557118990 /nfs/dbraw/zinc/11/89/90/557118990.db2.gz IYEYAAGTWAFIPX-DTLUPDQHSA-N 0 0 441.468 4.804 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc2ccccc2c1Br ZINC000000672434 557132121 /nfs/dbraw/zinc/13/21/21/557132121.db2.gz RZGKIVKZXKBGKR-UHFFFAOYSA-N 0 0 431.242 4.537 50 5 IJBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1nccs1 ZINC000044086075 557209892 /nfs/dbraw/zinc/20/98/92/557209892.db2.gz HGGMBTOOWAQQFR-UHFFFAOYSA-N 0 0 437.506 4.635 50 5 IJBARN CC1(C)OC(=O)N(c2ccccc2)[C@@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 ZINC000000833888 557278118 /nfs/dbraw/zinc/27/81/18/557278118.db2.gz FVKKWBRHKHNXLX-LJQANCHMSA-N 0 0 431.242 4.895 50 5 IJBARN C[C@H]1CC(=O)N(c2ccc(N[C@@H](Cc3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)C1=O ZINC000102603466 557358259 /nfs/dbraw/zinc/35/82/59/557358259.db2.gz FICXGMCTSCHDNS-JTSKRJEESA-N 0 0 429.476 4.890 50 5 IJBARN COc1ccc(CN2C(=O)C(=O)C(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000045928209 557550406 /nfs/dbraw/zinc/55/04/06/557550406.db2.gz DINCEVNMWXLRKO-HSZRJFAPSA-N 0 0 446.459 4.665 50 5 IJBARN O=C(N/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCCC1)c1ccccc1 ZINC000000852056 557830617 /nfs/dbraw/zinc/83/06/17/557830617.db2.gz HOCGGWABDPGSMZ-OQKWZONESA-N 0 0 445.475 4.638 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000000867614 557832016 /nfs/dbraw/zinc/83/20/16/557832016.db2.gz QZCAQQMRIOXVFL-OAHLLOKOSA-N 0 0 449.492 4.863 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccccc1 ZINC000002685932 562929744 /nfs/dbraw/zinc/92/97/44/562929744.db2.gz DMKYKEANVNWMTC-OAQYLSRUSA-N 0 0 439.830 4.571 50 5 IJBARN COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000008687288 562962982 /nfs/dbraw/zinc/96/29/82/562962982.db2.gz TXPLAFSIWUPBRF-QFIPXVFZSA-N 0 0 446.419 4.503 50 5 aggregator IJBARN Cc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000008691986 562963523 /nfs/dbraw/zinc/96/35/23/562963523.db2.gz COHWFKJGCBMCPO-UHFFFAOYSA-N 0 0 437.368 4.716 50 5 aggregator IJBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000036408626 563095143 /nfs/dbraw/zinc/09/51/43/563095143.db2.gz PGMOKPXIUVCHPT-WSOYEBOPSA-N 0 0 426.472 4.591 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000001001105 568649767 /nfs/dbraw/zinc/64/97/67/568649767.db2.gz GYCOEWBCAZVTOA-XMMPIXPASA-N 0 0 441.443 4.593 50 5 biogenic IJBARN CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000025423153 568657270 /nfs/dbraw/zinc/65/72/70/568657270.db2.gz WQCXDPWPFMRHNX-UHFFFAOYSA-N 0 0 430.423 4.948 50 5 IJBARN CC[C@@H](OC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1 ZINC000001137310 568661749 /nfs/dbraw/zinc/66/17/49/568661749.db2.gz NEHZWUIEAYOOAT-OAQYLSRUSA-N 0 0 432.432 4.665 50 5 IJBARN CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 ZINC000001139970 568661974 /nfs/dbraw/zinc/66/19/74/568661974.db2.gz ZOZQZVVNBNVCGN-XMSQKQJNSA-N 0 0 429.856 4.721 50 5 IJBARN COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1[N+](=O)[O-] ZINC000001156635 568662609 /nfs/dbraw/zinc/66/26/09/568662609.db2.gz NNLMBDJNDBRZKS-UHFFFAOYSA-N 0 0 434.271 4.742 50 5 IJBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 ZINC000001166960 568664894 /nfs/dbraw/zinc/66/48/94/568664894.db2.gz ZBYNLVXVDFEKCG-UHFFFAOYSA-N 0 0 431.452 4.597 50 5 IJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000001188824 568736020 /nfs/dbraw/zinc/73/60/20/568736020.db2.gz FNCWYAONLDZHSY-UHFFFAOYSA-N 0 0 437.411 4.801 50 5 IJBARN Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3O)oc2cc1C ZINC000001206626 568737131 /nfs/dbraw/zinc/73/71/31/568737131.db2.gz LMWJCWUXEGPZMW-UHFFFAOYSA-N 0 0 433.420 4.743 50 5 IJBARN COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1ccco1 ZINC000001218124 568737800 /nfs/dbraw/zinc/73/78/00/568737800.db2.gz RAKBDMZUPRPXRB-UHFFFAOYSA-N 0 0 447.403 4.961 50 5 IJBARN O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000015391684 568761684 /nfs/dbraw/zinc/76/16/84/568761684.db2.gz AVFBAJNFPDPKJO-UHFFFAOYSA-N 0 0 443.337 4.535 50 5 IJBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000015722890 568811582 /nfs/dbraw/zinc/81/15/82/568811582.db2.gz BVGDUDZRCQVHIN-LDADJPATSA-N 0 0 425.828 4.559 50 5 IJBARN CC(=O)NC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1ccc(OC(F)(F)F)cc1 ZINC000001516020 568839598 /nfs/dbraw/zinc/83/95/98/568839598.db2.gz RADRKLOOMKBVML-SLMZUGIISA-N 0 0 440.377 4.993 50 5 IJBARN COc1ccc(N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000006136541 568845011 /nfs/dbraw/zinc/84/50/11/568845011.db2.gz DPLOPMLYOFNCMQ-OAHLLOKOSA-N 0 0 448.690 4.638 50 5 IJBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000015944901 568859217 /nfs/dbraw/zinc/85/92/17/568859217.db2.gz JUDXJLVATQKRBF-CJLVFECKSA-N 0 0 449.463 4.776 50 5 IJBARN CSc1nc2sc3c(c2c2nnc(SCc4ccc([N+](=O)[O-])cc4)n21)CCC3 ZINC000001862261 568917096 /nfs/dbraw/zinc/91/70/96/568917096.db2.gz CELLOLMLMMUUKD-UHFFFAOYSA-N 0 0 429.552 4.750 50 5 IJBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002064396 568941185 /nfs/dbraw/zinc/94/11/85/568941185.db2.gz VMUZOCKXSWUEMS-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN Cc1nn(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1 ZINC000002060588 568941189 /nfs/dbraw/zinc/94/11/89/568941189.db2.gz VVSXBJKZDJSWKI-UHFFFAOYSA-N 0 0 432.845 4.809 50 5 IJBARN COc1ccc(N([C@H](C)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247655 568982402 /nfs/dbraw/zinc/98/24/02/568982402.db2.gz PGRMMJYHAQCQFQ-MRXNPFEDSA-N 0 0 442.493 4.569 50 5 IJBARN Cc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060274 569152432 /nfs/dbraw/zinc/15/24/32/569152432.db2.gz RDNAJHPRTMPXRM-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN COc1ccccc1[C@H](C)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000089909834 569167154 /nfs/dbraw/zinc/16/71/54/569167154.db2.gz OQYATFJIKPLPND-HNNXBMFYSA-N 0 0 427.482 4.577 50 5 IJBARN COc1ccc([C@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=S)NCc2ccccc2)cc1 ZINC000252488731 569186667 /nfs/dbraw/zinc/18/66/67/569186667.db2.gz IXRPSOSLEMKDGL-HSZRJFAPSA-N 0 0 446.532 4.829 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3nc2-c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000002235086 569211927 /nfs/dbraw/zinc/21/19/27/569211927.db2.gz ZJNYLMIKPTUXCS-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN COCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(Cl)cc1Cl ZINC000002241802 569213616 /nfs/dbraw/zinc/21/36/16/569213616.db2.gz RGNAJCFKSAQODD-UHFFFAOYSA-N 0 0 431.275 4.513 50 5 IJBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1CCCOC ZINC000002300216 569269276 /nfs/dbraw/zinc/26/92/76/569269276.db2.gz QDKWDFLNURHBNQ-UHFFFAOYSA-N 0 0 447.926 4.536 50 5 IJBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2Cl)cc1 ZINC000002352822 569284343 /nfs/dbraw/zinc/28/43/43/569284343.db2.gz IARLMZVFLWMMCQ-UHFFFAOYSA-N 0 0 444.874 4.880 50 5 IJBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002359022 569286166 /nfs/dbraw/zinc/28/61/66/569286166.db2.gz WKZFOIKWXARRGF-OAQYLSRUSA-N 0 0 445.471 4.865 50 5 IJBARN Cn1ccnc1COc1ccc(-c2c3cnn(C)c3nc3c4ccc(O)cc4oc32)cc1 ZINC000252478647 569287956 /nfs/dbraw/zinc/28/79/56/569287956.db2.gz ARCPYZUHNWBCAZ-UHFFFAOYSA-N 0 0 425.448 4.553 50 5 IJBARN CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000009192628 569294094 /nfs/dbraw/zinc/29/40/94/569294094.db2.gz DKCPFPFYGKGJOA-UHFFFAOYSA-N 0 0 430.892 4.839 50 5 IJBARN O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(=S)N1c1ccc(Cl)cc1 ZINC000009295886 569295096 /nfs/dbraw/zinc/29/50/96/569295096.db2.gz XLIBPOUHVPADGF-WJDWOHSUSA-N 0 0 425.853 4.770 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000002400286 569299481 /nfs/dbraw/zinc/29/94/81/569299481.db2.gz HVEVMWSWFGAIRR-AWEZNQCLSA-N 0 0 443.507 4.580 50 5 IJBARN CC[C@H](C)N(CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096276168 569388500 /nfs/dbraw/zinc/38/85/00/569388500.db2.gz ATRWOHBXRCHGPN-AWEZNQCLSA-N 0 0 428.876 4.782 50 5 IJBARN O=C(C[C@@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCc1ccncc1 ZINC000096276657 569388687 /nfs/dbraw/zinc/38/86/87/569388687.db2.gz POCAEGHFNDSNHO-HXUWFJFHSA-N 0 0 428.492 4.894 50 5 IJBARN Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 ZINC000096277773 569388847 /nfs/dbraw/zinc/38/88/47/569388847.db2.gz WHVVHRIDVPDWHX-NRFANRHFSA-N 0 0 428.448 4.667 50 5 IJBARN CC[C@H](C)N1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000096564754 569401302 /nfs/dbraw/zinc/40/13/02/569401302.db2.gz UALPBKASMGNCSM-NJPLLEPOSA-N 0 0 429.454 4.626 50 5 IJBARN O=C(NCCc1ccccc1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000002695296 569416990 /nfs/dbraw/zinc/41/69/90/569416990.db2.gz VIZZVEKJIHHREW-UHFFFAOYSA-N 0 0 449.532 4.760 50 5 IJBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CC[C@@H](CC)C2 ZINC000002736326 569419041 /nfs/dbraw/zinc/41/90/41/569419041.db2.gz ZILRMSQYTRQLRK-LLVKDONJSA-N 0 0 447.469 4.508 50 5 IJBARN CC[C@H](C(=O)Nc1cc(Sc2ccc(C)cc2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1 ZINC000002805252 569422633 /nfs/dbraw/zinc/42/26/33/569422633.db2.gz QKERFVMHUQRPLT-LJQANCHMSA-N 0 0 441.469 4.749 50 5 IJBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 ZINC000002861768 569423649 /nfs/dbraw/zinc/42/36/49/569423649.db2.gz ZOKGTFBLKHIUSY-OAQYLSRUSA-N 0 0 430.391 4.586 50 5 IJBARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000003206546 569441708 /nfs/dbraw/zinc/44/17/08/569441708.db2.gz DPZOYXHCYAHWRO-QHCPKHFHSA-N 0 0 445.471 4.803 50 5 IJBARN COc1ccc(NC(=O)c2cnn3c2nc(-c2ccccc2)cc3C(F)F)c([N+](=O)[O-])c1 ZINC000008454753 569464969 /nfs/dbraw/zinc/46/49/69/569464969.db2.gz ZLUASOBAOSVJNI-UHFFFAOYSA-N 0 0 439.378 4.503 50 5 IJBARN Cn1c2ccc(-c3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)[nH]3)cc2n(C)c1=O ZINC000008701185 569470193 /nfs/dbraw/zinc/47/01/93/569470193.db2.gz RZSRCQRSNNKALI-UHFFFAOYSA-N 0 0 425.448 4.509 50 5 IJBARN O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008741177 569472896 /nfs/dbraw/zinc/47/28/96/569472896.db2.gz FXZXUWQRXODLNR-UHFFFAOYSA-N 0 0 429.436 4.651 50 5 IJBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(Cc2cccs2)c3=O)cc1 ZINC000008836068 569478017 /nfs/dbraw/zinc/47/80/17/569478017.db2.gz QRTJUNRVWGHGPO-UHFFFAOYSA-N 0 0 437.528 4.761 50 5 IJBARN COc1cc(/C=C2/SC(=N)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008853479 569479556 /nfs/dbraw/zinc/47/95/56/569479556.db2.gz DKUJZALKSVSROU-CHHVJCJISA-N 0 0 439.371 4.553 50 5 IJBARN CCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000008872263 569480903 /nfs/dbraw/zinc/48/09/03/569480903.db2.gz JIWZPVBKYMEVTB-UHFFFAOYSA-N 0 0 431.857 4.801 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000009009540 569496414 /nfs/dbraw/zinc/49/64/14/569496414.db2.gz OUWYHEPQOUFSTG-JOCHJYFZSA-N 0 0 441.443 4.771 50 5 IJBARN Cc1ccc2[nH]c3c(cc(NCCN4CCCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009010006 569496451 /nfs/dbraw/zinc/49/64/51/569496451.db2.gz MXMZDJIAOUMNCG-UHFFFAOYSA-N 0 0 439.515 4.757 50 5 IJBARN CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009030673 569497087 /nfs/dbraw/zinc/49/70/87/569497087.db2.gz NHPNKJKPRALXKU-UHFFFAOYSA-N 0 0 442.493 4.742 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009161399 569508731 /nfs/dbraw/zinc/50/87/31/569508731.db2.gz VMEZCIRVHZAMFN-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000009201761 569511221 /nfs/dbraw/zinc/51/12/21/569511221.db2.gz CTQAYMHFKXZUHE-LBPRGKRZSA-N 0 0 432.889 4.562 50 5 IJBARN Nc1c(C(=O)Nc2cccc(Cl)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316893 569522322 /nfs/dbraw/zinc/52/23/22/569522322.db2.gz NEOCWRWYFBVWEI-UHFFFAOYSA-N 0 0 434.839 4.566 50 5 IJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(C(C)=O)cc2)c([N+](=O)[O-])c1 ZINC000009464472 569537685 /nfs/dbraw/zinc/53/76/85/569537685.db2.gz HIOCMKJLLHIKHR-UHFFFAOYSA-N 0 0 440.477 4.805 50 5 IJBARN C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009493528 569540736 /nfs/dbraw/zinc/54/07/36/569540736.db2.gz PHPLRBKCMJSSQB-QMMMGPOBSA-N 0 0 444.416 4.844 50 5 IJBARN C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009646138 569556282 /nfs/dbraw/zinc/55/62/82/569556282.db2.gz QLPRTRLHWONFLB-JTQLQIEISA-N 0 0 433.490 4.508 50 5 IJBARN COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])nc21 ZINC000009829763 569570166 /nfs/dbraw/zinc/57/01/66/569570166.db2.gz RABLZMVGQQGNTC-UHFFFAOYSA-N 0 0 434.477 4.764 50 5 IJBARN Cn1c(C[C@H](NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc21 ZINC000010115997 569577995 /nfs/dbraw/zinc/57/79/95/569577995.db2.gz HAGSGRGYGJZHOF-IBGZPJMESA-N 0 0 434.883 4.849 50 5 IJBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010139996 569578139 /nfs/dbraw/zinc/57/81/39/569578139.db2.gz PLYZZVXQBGASSG-CQSZACIVSA-N 0 0 426.904 4.936 50 5 IJBARN O=C1N2CCC[C@]2(C[N+](=O)[O-])N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000002635351 132255564 /nfs/dbraw/zinc/25/55/64/132255564.db2.gz UQOHVZPFLKZWIE-LJQANCHMSA-N 0 0 435.267 4.629 50 5 IJBARN CCOc1ccccc1N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000003613375 132266358 /nfs/dbraw/zinc/26/63/58/132266358.db2.gz IBDPJIRXIOMYLB-UHFFFAOYSA-N 0 0 445.928 4.824 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000008995714 132300179 /nfs/dbraw/zinc/30/01/79/132300179.db2.gz SBFWGHNUZGYYAC-FPYGCLRLSA-N 0 0 439.821 4.629 50 5 IJBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601731 132323026 /nfs/dbraw/zinc/32/30/26/132323026.db2.gz UKUVXBWMMSYOPQ-IBGZPJMESA-N 0 0 430.508 4.730 50 5 IJBARN CCOc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c([N+](=O)[O-])cc1OC ZINC000021046947 520668171 /nfs/dbraw/zinc/66/81/71/520668171.db2.gz PLFIQGDMPKBDCQ-UHFFFAOYSA-N 0 0 428.441 4.686 50 5 IJBARN COc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)n2)cc1 ZINC000012529124 523168944 /nfs/dbraw/zinc/16/89/44/523168944.db2.gz FNAMXMYIHYVVBV-UHFFFAOYSA-N 0 0 438.509 4.970 50 5 IJBARN Cc1cccc(-c2noc([C@H](Cc3ccccc3)NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000035845229 524136683 /nfs/dbraw/zinc/13/66/83/524136683.db2.gz SEIRCQWZKLJCHL-NRFANRHFSA-N 0 0 428.448 4.667 50 5 IJBARN COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012909191 524886562 /nfs/dbraw/zinc/88/65/62/524886562.db2.gz NTTCVAKSDVWDJD-ZDUSSCGKSA-N 0 0 448.401 4.641 50 5 IJBARN Cc1ccc(N2C(=O)CS[C@H]2c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035910855 524921795 /nfs/dbraw/zinc/92/17/95/524921795.db2.gz HUWSDYTYLDPUDM-QHCPKHFHSA-N 0 0 433.489 4.934 50 5 IJBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000018283151 524927774 /nfs/dbraw/zinc/92/77/74/524927774.db2.gz MCNWONKSIUGNBT-DDBVPJQNSA-N 0 0 438.483 4.648 50 5 IJBARN Cc1c(Cl)cccc1NC(=O)c1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12 ZINC000012342155 525776328 /nfs/dbraw/zinc/77/63/28/525776328.db2.gz OGMHEKVUQNRQJC-UHFFFAOYSA-N 0 0 448.866 4.875 50 5 IJBARN Cc1nc(-c2ccc(CNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cc2)cs1 ZINC000022319851 526569241 /nfs/dbraw/zinc/56/92/41/526569241.db2.gz FFONMHNMKNMQDO-UHFFFAOYSA-N 0 0 439.540 4.903 50 5 IJBARN Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012756935 527114915 /nfs/dbraw/zinc/11/49/15/527114915.db2.gz BOEOBQLHKWBBMH-MRXNPFEDSA-N 0 0 431.496 4.560 50 5 IJBARN O=C(Nc1ccc(-c2nnc3n2CCCCCC3)cc1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000012798601 527144411 /nfs/dbraw/zinc/14/44/11/527144411.db2.gz QTUAIKVMLZYKFC-UHFFFAOYSA-N 0 0 425.876 4.876 50 5 IJBARN O=C(Nc1ccc(N2CCCN(Cc3ccccc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000037545163 527226979 /nfs/dbraw/zinc/22/69/79/527226979.db2.gz MIHFZTFHDVCCSX-UHFFFAOYSA-N 0 0 430.464 4.679 50 5 IJBARN O=C(Nc1cccc([C@@H]2SCC(=O)N2c2cccc(F)c2)c1)c1cccc([N+](=O)[O-])c1 ZINC000035927304 527372389 /nfs/dbraw/zinc/37/23/89/527372389.db2.gz IUVNNCDSIQQBNF-QFIPXVFZSA-N 0 0 437.452 4.765 50 5 IJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccccc1 ZINC000033636422 556614503 /nfs/dbraw/zinc/61/45/03/556614503.db2.gz GAPGLUKMXOZCED-UHFFFAOYSA-N 0 0 434.477 4.673 50 5 IJBARN CCCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000013476240 556748477 /nfs/dbraw/zinc/74/84/77/556748477.db2.gz FJZQXSRKIHMMPW-CJLVFECKSA-N 0 0 447.491 4.850 50 5 IJBARN CCCCn1c(=O)c2c(=O)c3ccccc3oc2nc1-c1ccc(Br)cc1 ZINC000002330411 556760466 /nfs/dbraw/zinc/76/04/66/556760466.db2.gz LHLNTBXLNBYCBX-UHFFFAOYSA-N 0 0 425.282 4.733 50 5 IJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000013897808 556802936 /nfs/dbraw/zinc/80/29/36/556802936.db2.gz KCGNRNQUNPOCII-QHCPKHFHSA-N 0 0 433.489 4.621 50 5 IJBARN COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000013941964 556974298 /nfs/dbraw/zinc/97/42/98/556974298.db2.gz MJUDFZQXZJPCBJ-CXUHLZMHSA-N 0 0 449.282 4.602 50 5 IJBARN O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000013946274 556974324 /nfs/dbraw/zinc/97/43/24/556974324.db2.gz MGXJPNBCUBOOAX-UHFFFAOYSA-N 0 0 444.491 4.629 50 5 IJBARN CSCC[C@@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2[nH]1 ZINC000049649893 557117598 /nfs/dbraw/zinc/11/75/98/557117598.db2.gz NJMOKDFLRCGBJP-GOSISDBHSA-N 0 0 436.493 4.955 50 5 IJBARN CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000693655 557136406 /nfs/dbraw/zinc/13/64/06/557136406.db2.gz WLPPYRWIYWJXIH-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN CCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103198414 557427143 /nfs/dbraw/zinc/42/71/43/557427143.db2.gz QYHUZAYSXUYRBL-UHFFFAOYSA-N 0 0 448.401 4.759 50 5 IJBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccc1Sc1ccccc1 ZINC000034691142 557849071 /nfs/dbraw/zinc/84/90/71/557849071.db2.gz BUWWWYNLQFUPFG-UHFFFAOYSA-N 0 0 448.548 4.507 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(C(C)(C)C)cc3)nc21 ZINC000002432394 562927615 /nfs/dbraw/zinc/92/76/15/562927615.db2.gz LXMBQUROTUVXAA-UHFFFAOYSA-N 0 0 439.515 4.854 50 5 IJBARN COc1ccc(-c2noc(-c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586959 562950243 /nfs/dbraw/zinc/95/02/43/562950243.db2.gz NPIMPXQJUMABHK-UHFFFAOYSA-N 0 0 446.463 4.984 50 5 aggregator IJBARN COC(=O)c1ccc(Oc2coc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1 ZINC000008684642 562962240 /nfs/dbraw/zinc/96/22/40/562962240.db2.gz UQTKLXFYDMANEU-UHFFFAOYSA-N 0 0 447.399 4.859 50 5 biogenic IJBARN O=[N+]([O-])c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019800223 563023108 /nfs/dbraw/zinc/02/31/08/563023108.db2.gz QNSGKAUXQAMFRL-UHFFFAOYSA-N 0 0 432.549 4.699 50 5 IJBARN Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000001115163 568659459 /nfs/dbraw/zinc/65/94/59/568659459.db2.gz REEJQPDCFHRURA-SFHVURJKSA-N 0 0 433.445 4.524 50 5 IJBARN O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccc2c(Br)cccc12 ZINC000001181319 568735833 /nfs/dbraw/zinc/73/58/33/568735833.db2.gz OYGHMLVMIQBMAQ-UHFFFAOYSA-N 0 0 430.283 4.637 50 5 IJBARN O=C(Nc1ccc(I)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001218386 568737968 /nfs/dbraw/zinc/73/79/68/568737968.db2.gz STGRYRZYXNOENH-UHFFFAOYSA-N 0 0 437.020 4.759 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N2NC(C(F)(F)F)=C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006075354 568820679 /nfs/dbraw/zinc/82/06/79/568820679.db2.gz MYQOODGBTUGQKK-FQEVSTJZSA-N 0 0 435.402 4.502 50 5 IJBARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccccc3[N+](=O)[O-])sc2c1 ZINC000015868278 568851278 /nfs/dbraw/zinc/85/12/78/568851278.db2.gz KBAFHZIZMYGESY-HNNXBMFYSA-N 0 0 449.492 4.571 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000015882475 568856749 /nfs/dbraw/zinc/85/67/49/568856749.db2.gz HHORFFOHDHFQPU-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN COc1cc(/C=C2/SC(=N)NC2=O)ccc1Oc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000016212393 568873020 /nfs/dbraw/zinc/87/30/20/568873020.db2.gz NDLZSETXDCCTSY-CHHVJCJISA-N 0 0 439.371 4.553 50 5 IJBARN Cc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000016383715 568885795 /nfs/dbraw/zinc/88/57/95/568885795.db2.gz SHUGICACRPVLBP-UHFFFAOYSA-N 0 0 442.324 4.882 50 5 IJBARN Cc1cc(C(=O)N2CCC(c3nc(-c4ccc(Cl)cc4)no3)CC2)ccc1[N+](=O)[O-] ZINC000064818339 568966423 /nfs/dbraw/zinc/96/64/23/568966423.db2.gz BGFBVAVHFJVCBD-UHFFFAOYSA-N 0 0 426.860 4.626 50 5 IJBARN O=C(c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCC(=O)[C@@H]2CCCC[C@@H]21 ZINC000036611224 569123447 /nfs/dbraw/zinc/12/34/47/569123447.db2.gz CYZUYGNTKLBRLG-MOPGFXCFSA-N 0 0 442.899 4.801 50 5 IJBARN Cn1ncc2c1[nH]c1c(oc3cc(O)cc(=O)c31)c2-c1cccc(OCc2cccnc2)c1 ZINC000524732854 569127004 /nfs/dbraw/zinc/12/70/04/569127004.db2.gz ULPXNDDPWKOMIZ-UHFFFAOYSA-N 0 0 438.443 4.920 50 5 IJBARN CCOC(=O)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002209554 569194053 /nfs/dbraw/zinc/19/40/53/569194053.db2.gz UJNGWICGANNQQF-UHFFFAOYSA-N 0 0 439.431 4.721 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3nc2-c2cccc([N+](=O)[O-])c2)cc1OC ZINC000002220518 569204611 /nfs/dbraw/zinc/20/46/11/569204611.db2.gz VXYUHWRJNVRCFI-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc(Cl)cc3)nc21 ZINC000002229128 569208341 /nfs/dbraw/zinc/20/83/41/569208341.db2.gz DVSKNOCULDSYAI-UHFFFAOYSA-N 0 0 427.891 4.617 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c(=O)n1CC(C)C ZINC000002251824 569214134 /nfs/dbraw/zinc/21/41/34/569214134.db2.gz JLZVFBUGEDLAHH-UHFFFAOYSA-N 0 0 431.927 4.961 50 5 IJBARN O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1cccc([N+](=O)[O-])c1)CCCC3 ZINC000027534367 569267784 /nfs/dbraw/zinc/26/77/84/569267784.db2.gz WQZJXEOMZZHOFX-UHFFFAOYSA-N 0 0 431.517 4.884 50 5 IJBARN O=c1c2ccccc2oc2nc(-c3ccc(Br)cc3)n(Cc3ccco3)c(=O)c12 ZINC000002353902 569285799 /nfs/dbraw/zinc/28/57/99/569285799.db2.gz NBPZBADYZFDWOF-UHFFFAOYSA-N 0 0 449.260 4.574 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(Cl)cc1 ZINC000009070847 569293526 /nfs/dbraw/zinc/29/35/26/569293526.db2.gz ZQNCKSWTKZGTJY-UHFFFAOYSA-N 0 0 431.905 4.566 50 5 IJBARN COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000009292207 569295055 /nfs/dbraw/zinc/29/50/55/569295055.db2.gz XJLKVLBBDAZPGQ-UHFFFAOYSA-N 0 0 446.419 4.581 50 5 IJBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-] ZINC000009320078 569295488 /nfs/dbraw/zinc/29/54/88/569295488.db2.gz JCEXBZJVYXACNN-UHFFFAOYSA-N 0 0 442.522 4.552 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(C)cc3C)cc12 ZINC000019800385 569329766 /nfs/dbraw/zinc/32/97/66/569329766.db2.gz PGPYMFNMCRYAEV-UHFFFAOYSA-N 0 0 443.459 4.934 50 5 IJBARN COc1ccc([C@H](CC(=O)c2ccc(F)cc2)Cc2onc(C)c2[N+](=O)[O-])cc1OC ZINC000019872731 569331134 /nfs/dbraw/zinc/33/11/34/569331134.db2.gz IWFUIFPWIGJWNQ-MRXNPFEDSA-N 0 0 428.416 4.647 50 5 IJBARN O=C(c1cc2c(s1)-c1ccccc1SC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020414556 569364326 /nfs/dbraw/zinc/36/43/26/569364326.db2.gz BFXJXLAIXICEQB-UHFFFAOYSA-N 0 0 437.546 4.891 50 5 IJBARN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096582142 569401812 /nfs/dbraw/zinc/40/18/12/569401812.db2.gz GRIXOKVMPHDADS-DEOSSOPVSA-N 0 0 427.460 4.873 50 5 IJBARN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1C ZINC000022064361 569402303 /nfs/dbraw/zinc/40/23/03/569402303.db2.gz MPNXWVURGRCHGY-AWEZNQCLSA-N 0 0 440.887 4.563 50 5 IJBARN O=C(CCCOC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000002630148 569412183 /nfs/dbraw/zinc/41/21/83/569412183.db2.gz KUNROIYXSHCXCT-UHFFFAOYSA-N 0 0 426.650 4.831 50 5 IJBARN CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccccc5[N+](=O)[O-])o4)nc3c12 ZINC000002791806 569421875 /nfs/dbraw/zinc/42/18/75/569421875.db2.gz YBKGMZRDYQDEAE-UHFFFAOYSA-N 0 0 435.465 4.957 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000002929290 569425423 /nfs/dbraw/zinc/42/54/23/569425423.db2.gz MJIAVJYWPKKORZ-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=C1[C@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N12 ZINC000002964407 569432881 /nfs/dbraw/zinc/43/28/81/569432881.db2.gz RAOVEQVQRDROHD-NRFANRHFSA-N 0 0 442.500 4.729 50 5 IJBARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 ZINC000002986822 569433736 /nfs/dbraw/zinc/43/37/36/569433736.db2.gz HGVMHOVHSDYQDT-CJLVFECKSA-N 0 0 444.443 4.706 50 5 IJBARN CCN1C(=O)c2cccc3c2c1ccc3NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl ZINC000003223859 569442065 /nfs/dbraw/zinc/44/20/65/569442065.db2.gz IZQITMIAZISLBB-UHFFFAOYSA-N 0 0 440.799 4.542 50 5 IJBARN O=C(COc1ncnc2scc(-c3ccc(F)cc3)c21)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003330124 569446399 /nfs/dbraw/zinc/44/63/99/569446399.db2.gz SAXHRAUBNSDPPR-UHFFFAOYSA-N 0 0 442.403 4.562 50 5 IJBARN Cc1cccc(-c2c3c(c4c(-c5ccccc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)c1 ZINC000003644484 569455596 /nfs/dbraw/zinc/45/55/96/569455596.db2.gz MQHCNLHGIMQSKY-UHFFFAOYSA-N 0 0 446.510 4.681 50 5 IJBARN COc1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c([N+](=O)[O-])c1 ZINC000004289931 569461758 /nfs/dbraw/zinc/46/17/58/569461758.db2.gz XBEONOUZBUACMR-UHFFFAOYSA-N 0 0 437.290 4.681 50 5 IJBARN Cc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@](O)(C(F)(F)F)C2)cc1 ZINC000008711528 569470981 /nfs/dbraw/zinc/47/09/81/569470981.db2.gz LRDHIRTUXGJVMT-LJQANCHMSA-N 0 0 448.426 4.892 50 5 IJBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3nc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000008836486 569478094 /nfs/dbraw/zinc/47/80/94/569478094.db2.gz YYFBTNQHWLKIHS-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN Cc1ccccc1-n1c(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2nc3ccccc3nc21 ZINC000008836504 569478114 /nfs/dbraw/zinc/47/81/14/569478114.db2.gz FHZSPSMVEQDREH-UHFFFAOYSA-N 0 0 426.392 4.761 50 5 IJBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N(Cc1ccco1)Cc1cccnc1 ZINC000040050522 569484234 /nfs/dbraw/zinc/48/42/34/569484234.db2.gz MVSCILFENWPAKC-UHFFFAOYSA-N 0 0 434.496 4.806 50 5 IJBARN Cc1csc(Sc2ccc(C(=O)OCc3nc(C(C)(C)C)no3)cc2[N+](=O)[O-])n1 ZINC000040051177 569484413 /nfs/dbraw/zinc/48/44/13/569484413.db2.gz WYGVVPXDDQKQKD-UHFFFAOYSA-N 0 0 434.499 4.548 50 5 IJBARN Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000009009687 569496462 /nfs/dbraw/zinc/49/64/62/569496462.db2.gz VDCUMEJNYFDNEG-QFIPXVFZSA-N 0 0 441.443 4.771 50 5 IJBARN C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009128761 569505521 /nfs/dbraw/zinc/50/55/21/569505521.db2.gz CMWCQVBNDFWKTF-LBPRGKRZSA-N 0 0 442.855 4.596 50 5 IJBARN C[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000009140972 569507263 /nfs/dbraw/zinc/50/72/63/569507263.db2.gz DECKZFMHAHRGSL-VIFPVBQESA-N 0 0 447.658 4.504 50 5 IJBARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009283934 569518968 /nfs/dbraw/zinc/51/89/68/569518968.db2.gz XVFQGYKKLFPCNJ-SECBINFHSA-N 0 0 447.658 4.504 50 5 IJBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000009347976 569524338 /nfs/dbraw/zinc/52/43/38/569524338.db2.gz ZVEZQTIDGHTHQE-UHFFFAOYSA-N 0 0 433.493 4.652 50 5 IJBARN Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)n1 ZINC000069949645 569525173 /nfs/dbraw/zinc/52/51/73/569525173.db2.gz WUSKNPVQWBIBFA-UHFFFAOYSA-N 0 0 435.509 4.979 50 5 IJBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cccc(C(F)(F)F)c1 ZINC000009404459 569529674 /nfs/dbraw/zinc/52/96/74/569529674.db2.gz VZUYXAWSXGJAGZ-UHFFFAOYSA-N 0 0 434.399 4.798 50 5 IJBARN CCOc1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1 ZINC000009440031 569535133 /nfs/dbraw/zinc/53/51/33/569535133.db2.gz IKXJNFHUBMMWGF-UHFFFAOYSA-N 0 0 434.857 4.657 50 5 IJBARN CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1cccs1 ZINC000009539590 569545665 /nfs/dbraw/zinc/54/56/65/569545665.db2.gz INNYEQIEVFZGSS-JTQLQIEISA-N 0 0 437.934 4.707 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000010186533 569578357 /nfs/dbraw/zinc/57/83/57/569578357.db2.gz VAEIHEQQYMOJFN-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccn(Cc2c(F)cccc2Cl)c1=O ZINC000010187774 569578710 /nfs/dbraw/zinc/57/87/10/569578710.db2.gz YFRBDFBJQBTUGN-UHFFFAOYSA-N 0 0 436.226 4.503 50 5 IJBARN O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003314864 569583529 /nfs/dbraw/zinc/58/35/29/569583529.db2.gz WYKCNFXOKCPHCZ-UHFFFAOYSA-N 0 0 427.294 4.638 50 5 IJBARN O=[N+]([O-])c1ccc2[nH]c(SCc3nnc(-c4ccc(Br)cc4)o3)nc2c1 ZINC000009849663 193906890 /nfs/dbraw/zinc/90/68/90/193906890.db2.gz AENGJJMARBOUFU-UHFFFAOYSA-N 0 0 432.259 4.576 50 5 IJBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CCOCC3)nn12 ZINC000000632178 132228124 /nfs/dbraw/zinc/22/81/24/132228124.db2.gz XNXVURNZBROOIL-UHFFFAOYSA-N 0 0 448.935 4.614 50 5 IJBARN O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009569227 132231859 /nfs/dbraw/zinc/23/18/59/132231859.db2.gz KUVVOVDLWGOGRS-UHFFFAOYSA-N 0 0 425.828 4.687 50 5 IJBARN O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004045093 132268863 /nfs/dbraw/zinc/26/88/63/132268863.db2.gz WJRTZZALFDZGOO-HSZRJFAPSA-N 0 0 433.533 4.777 50 5 IJBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000008970043 132299223 /nfs/dbraw/zinc/29/92/23/132299223.db2.gz LYDZCIIRGQRUEA-UHFFFAOYSA-N 0 0 436.556 4.671 50 5 IJBARN O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000009422454 132316518 /nfs/dbraw/zinc/31/65/18/132316518.db2.gz UGMIGFOYOMCJKF-UHFFFAOYSA-N 0 0 429.904 4.535 50 5 IJBARN COc1cc2c(cc1NC(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)oc1ccccc12 ZINC000009493993 132319550 /nfs/dbraw/zinc/31/95/50/132319550.db2.gz CHFKRUZENNRMHI-UHFFFAOYSA-N 0 0 447.447 4.592 50 5 IJBARN Cc1ccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000010273868 132335516 /nfs/dbraw/zinc/33/55/16/132335516.db2.gz PDJUQCCOXNMKTF-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN CCNc1nc2c3sc4nc(C(F)F)cc(-c5cnn(C)c5C)c4c3[nH]c(=O)c2s1 ZINC000020607631 520359310 /nfs/dbraw/zinc/35/93/10/520359310.db2.gz WLILXHPLNHWHGM-UHFFFAOYSA-N 0 0 446.508 4.826 50 5 IJBARN CCCCOC(=O)[C@H]1CS[C@H](C2CCCCC2)N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035690912 520720386 /nfs/dbraw/zinc/72/03/86/520720386.db2.gz SPSUJBOBOCOEIM-FWWKFRTMSA-N 0 0 446.569 4.802 50 5 IJBARN COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000019637844 524625251 /nfs/dbraw/zinc/62/52/51/524625251.db2.gz LUWGNCCXVGNLTG-UHFFFAOYSA-N 0 0 443.415 4.800 50 5 IJBARN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1OC(F)F ZINC000012607814 524627033 /nfs/dbraw/zinc/62/70/33/524627033.db2.gz VGZSVMGXUYUMOB-UHFFFAOYSA-N 0 0 435.427 4.693 50 5 IJBARN Cc1ccc(N2C(=O)CS[C@@H]2c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035910856 524920250 /nfs/dbraw/zinc/92/02/50/524920250.db2.gz HUWSDYTYLDPUDM-HSZRJFAPSA-N 0 0 433.489 4.934 50 5 IJBARN Cc1c(C)n(C(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 ZINC000012408988 525681643 /nfs/dbraw/zinc/68/16/43/525681643.db2.gz UXNKAXYQZJHPKX-UHFFFAOYSA-N 0 0 441.509 4.679 50 5 IJBARN Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)CN(c1cccc([N+](=O)[O-])c1)CO3 ZINC000020933954 525965679 /nfs/dbraw/zinc/96/56/79/525965679.db2.gz RMBGHVNMZJMFTJ-UHFFFAOYSA-N 0 0 428.444 4.957 50 5 IJBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012797105 526078018 /nfs/dbraw/zinc/07/80/18/526078018.db2.gz ASGBSGVSFRXMSE-ZDUSSCGKSA-N 0 0 438.484 4.892 50 5 IJBARN Cc1ccc(C(=O)Nc2ccc([C@H]3SCC(=O)N3c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000035908749 526223199 /nfs/dbraw/zinc/22/31/99/526223199.db2.gz NPUFCGVPFQUJHA-HSZRJFAPSA-N 0 0 433.489 4.934 50 5 IJBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907863 526582099 /nfs/dbraw/zinc/58/20/99/526582099.db2.gz LPBLDCGNFQFCID-HXUWFJFHSA-N 0 0 441.940 4.839 50 5 IJBARN O=C(NCc1ccccc1Cl)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012553791 526745929 /nfs/dbraw/zinc/74/59/29/526745929.db2.gz ZGZHAMCOEVPTOA-UHFFFAOYSA-N 0 0 441.837 4.800 50 5 IJBARN O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000012630626 527131898 /nfs/dbraw/zinc/13/18/98/527131898.db2.gz OMMFVWVGNVAFLJ-UHFFFAOYSA-N 0 0 438.823 4.503 50 5 IJBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000011859598 527146147 /nfs/dbraw/zinc/14/61/47/527146147.db2.gz GFTIEXKSENVTLN-AWEZNQCLSA-N 0 0 445.806 4.709 50 5 IJBARN O=C(Nc1ccc(Br)cc1Cl)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012515577 527158105 /nfs/dbraw/zinc/15/81/05/527158105.db2.gz BWQFQUSVTBJZPR-UHFFFAOYSA-N 0 0 438.709 4.866 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(Cc2cccc(F)c2)n1 ZINC000012428776 527324441 /nfs/dbraw/zinc/32/44/41/527324441.db2.gz QVBISKAPTMGDMP-UHFFFAOYSA-N 0 0 433.321 4.715 50 5 IJBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 ZINC000012561619 527394042 /nfs/dbraw/zinc/39/40/42/527394042.db2.gz XMWZKNZIBMDOBD-HYBUGGRVSA-N 0 0 429.432 4.608 50 5 IJBARN O=C(Nc1nccs1)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(Cl)c1 ZINC000020616593 527527073 /nfs/dbraw/zinc/52/70/73/527527073.db2.gz ROJQWPIZQAFOCB-PYCFMQQDSA-N 0 0 426.841 4.936 50 5 IJBARN COc1cc(-c2nnc(-c3cc4c(ccc5ccccc54)oc3=O)o2)cc(OC)c1OC ZINC000000856250 555571136 /nfs/dbraw/zinc/57/11/36/555571136.db2.gz JKWZHVPHWDUCMK-UHFFFAOYSA-N 0 0 430.416 4.689 50 5 IJBARN COc1cc(-c2noc(CCCCCNc3ccc4ncccc4c3[N+](=O)[O-])n2)ccc1O ZINC000072280829 556462322 /nfs/dbraw/zinc/46/23/22/556462322.db2.gz UVZLLCRGEPZWNX-UHFFFAOYSA-N 0 0 449.467 4.732 50 5 IJBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(Cn3nc(C(F)F)cc3C(F)F)nc12 ZINC000017099468 556664615 /nfs/dbraw/zinc/66/46/15/556664615.db2.gz BTUUDHFWZNWOQE-UHFFFAOYSA-N 0 0 435.410 4.624 50 5 IJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)C1CCN(C(=O)c2cccs2)CC1 ZINC000017134293 556669065 /nfs/dbraw/zinc/66/90/65/556669065.db2.gz LQJDGDZRTBVNQB-UHFFFAOYSA-N 0 0 447.512 4.603 50 5 IJBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 ZINC000013533781 556684920 /nfs/dbraw/zinc/68/49/20/556684920.db2.gz MVJGQZQVDYQQHP-NRFANRHFSA-N 0 0 441.896 4.788 50 5 IJBARN CC(C)c1nc(-c2ccccc2NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)n[nH]1 ZINC000058052017 556755423 /nfs/dbraw/zinc/75/54/23/556755423.db2.gz OOWGPVGOPGSISC-UHFFFAOYSA-N 0 0 437.503 4.702 50 5 IJBARN COc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033155015 556878752 /nfs/dbraw/zinc/87/87/52/556878752.db2.gz XOKYZMSXGFNSFX-CHHVJCJISA-N 0 0 433.423 4.633 50 5 IJBARN O=C(Nc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000013942051 556974362 /nfs/dbraw/zinc/97/43/62/556974362.db2.gz YJYDGOLUEOLBEC-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN COc1ccc2oc(-c3csc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)cc2c1 ZINC000010883415 557068001 /nfs/dbraw/zinc/06/80/01/557068001.db2.gz FMFYBYOZPMYDGL-UHFFFAOYSA-N 0 0 440.393 4.634 50 5 IJBARN COc1ccc(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)n[nH]2)cc1 ZINC000033326958 557108824 /nfs/dbraw/zinc/10/88/24/557108824.db2.gz SSZAJYDFFXOEHB-UHFFFAOYSA-N 0 0 427.493 4.570 50 5 IJBARN CCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000000696929 557137721 /nfs/dbraw/zinc/13/77/21/557137721.db2.gz IGKDRKWWCONTSX-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1[N+](=O)[O-] ZINC000000726718 557151065 /nfs/dbraw/zinc/15/10/65/557151065.db2.gz MCNWONKSIUGNBT-LSSDNNNWSA-N 0 0 438.483 4.648 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(-c2cccc(Cl)c2)no1 ZINC000010723131 557224316 /nfs/dbraw/zinc/22/43/16/557224316.db2.gz UTESSCPAIMVUAG-UHFFFAOYSA-N 0 0 445.862 4.602 50 5 IJBARN O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000018068006 557234998 /nfs/dbraw/zinc/23/49/98/557234998.db2.gz KVTAJVAUQWIWDV-UHFFFAOYSA-N 0 0 427.631 4.699 50 5 IJBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(Br)cc1 ZINC000000850656 557830163 /nfs/dbraw/zinc/83/01/63/557830163.db2.gz UFPZVECQICDYEV-UHFFFAOYSA-N 0 0 439.221 4.950 50 5 IJBARN C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000018532356 557833689 /nfs/dbraw/zinc/83/36/89/557833689.db2.gz ZMJDZDMIRIVWEQ-SECBINFHSA-N 0 0 439.280 4.826 50 5 IJBARN O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000991232 562919966 /nfs/dbraw/zinc/91/99/66/562919966.db2.gz CTFVQQHOYXWADM-UHFFFAOYSA-N 0 0 445.383 4.533 50 5 IJBARN COc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000008682401 562961802 /nfs/dbraw/zinc/96/18/02/562961802.db2.gz VXIMLLVXINFCQP-UHFFFAOYSA-N 0 0 434.477 4.673 50 5 IJBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000000994616 568648307 /nfs/dbraw/zinc/64/83/07/568648307.db2.gz WZBWMKAODQRXSI-IBGZPJMESA-N 0 0 433.449 4.932 50 5 IJBARN COc1ccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000993555 568649369 /nfs/dbraw/zinc/64/93/69/568649369.db2.gz PEVBCIBSULXXHD-DEOSSOPVSA-N 0 0 427.460 4.873 50 5 biogenic IJBARN Cc1ccc(OCc2ccc(C(=O)Nc3ccc(Cn4cccn4)cc3)o2)c([N+](=O)[O-])c1 ZINC000001012090 568651963 /nfs/dbraw/zinc/65/19/63/568651963.db2.gz AMPLDTQJIOPFKJ-UHFFFAOYSA-N 0 0 432.436 4.572 50 5 IJBARN COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl ZINC000001031360 568653700 /nfs/dbraw/zinc/65/37/00/568653700.db2.gz VCCAQOGSAYGWPI-UHFFFAOYSA-N 0 0 448.646 4.534 50 5 IJBARN O=[N+]([O-])c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000025435994 568657518 /nfs/dbraw/zinc/65/75/18/568657518.db2.gz OQRYKPYLXGJCAG-UHFFFAOYSA-N 0 0 448.504 4.891 50 5 IJBARN O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001140594 568660728 /nfs/dbraw/zinc/66/07/28/568660728.db2.gz IFYDPBSNMBQUMA-UHFFFAOYSA-N 0 0 445.504 4.632 50 5 IJBARN CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1CC ZINC000001140836 568660819 /nfs/dbraw/zinc/66/08/19/568660819.db2.gz QPXRRMJKUGMBMA-UHFFFAOYSA-N 0 0 439.541 4.729 50 5 IJBARN C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001148546 568661033 /nfs/dbraw/zinc/66/10/33/568661033.db2.gz GZGYDHDHDOFYHK-QGZVFWFLSA-N 0 0 449.532 4.958 50 5 IJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1I ZINC000001145153 568661084 /nfs/dbraw/zinc/66/10/84/568661084.db2.gz TYVVRGJLXFRDGV-SOFGYWHQSA-N 0 0 428.613 4.505 50 5 IJBARN COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001132481 568661463 /nfs/dbraw/zinc/66/14/63/568661463.db2.gz CIPJXUMCAWSIJG-JLHYYAGUSA-N 0 0 447.447 4.516 50 5 IJBARN COc1cccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)c1 ZINC000001132260 568662175 /nfs/dbraw/zinc/66/21/75/568662175.db2.gz AHPWRQBWKRXCQI-UHFFFAOYSA-N 0 0 433.372 4.721 50 5 biogenic IJBARN O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000001171400 568735506 /nfs/dbraw/zinc/73/55/06/568735506.db2.gz VDMYBDYIJYJULQ-GZTJUZNOSA-N 0 0 439.221 4.962 50 5 IJBARN CCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000005895985 568738416 /nfs/dbraw/zinc/73/84/16/568738416.db2.gz KMMTZFILIJDVQJ-UHFFFAOYSA-N 0 0 425.485 4.650 50 5 IJBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000015833748 568842350 /nfs/dbraw/zinc/84/23/50/568842350.db2.gz GNBJLJSEIWDGKK-UHFFFAOYSA-N 0 0 441.491 4.634 50 5 IJBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000015882474 568856667 /nfs/dbraw/zinc/85/66/67/568856667.db2.gz QBMDBBPIICGDDR-UHFFFAOYSA-N 0 0 448.866 4.816 50 5 IJBARN Cc1ccc(OCCOc2ccc(NC(=O)CC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000001761845 568905340 /nfs/dbraw/zinc/90/53/40/568905340.db2.gz HOXQAVFREWBGJA-UHFFFAOYSA-N 0 0 434.448 4.573 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Br)c1 ZINC000016662567 568931703 /nfs/dbraw/zinc/93/17/03/568931703.db2.gz KUYBLEVUKQWQLJ-UHFFFAOYSA-N 0 0 440.253 4.862 50 5 IJBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002058434 568940470 /nfs/dbraw/zinc/94/04/70/568940470.db2.gz NCVVYQOJOXHWAZ-YVLHZVERSA-N 0 0 439.767 4.761 50 5 IJBARN Cc1nn(Cc2ccc(C(=O)N[C@@H](C)c3cccc(-n4cccc4)c3)cc2)c(C)c1[N+](=O)[O-] ZINC000036611138 569123493 /nfs/dbraw/zinc/12/34/93/569123493.db2.gz OONYATIMMUZOSM-KRWDZBQOSA-N 0 0 443.507 4.738 50 5 IJBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000016899406 569165922 /nfs/dbraw/zinc/16/59/22/569165922.db2.gz QBLMQABJFWWJLV-AWEZNQCLSA-N 0 0 445.806 4.709 50 5 IJBARN COc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000017195742 569175888 /nfs/dbraw/zinc/17/58/88/569175888.db2.gz IHELEQUVGQHXDK-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CC(C)COc1nc(-c2ccco2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384907 569192227 /nfs/dbraw/zinc/19/22/27/569192227.db2.gz OGIMUSWPYZZSJO-UHFFFAOYSA-N 0 0 447.451 4.723 50 5 IJBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2C2CCCCCC2)cc1 ZINC000002203133 569192677 /nfs/dbraw/zinc/19/26/77/569192677.db2.gz KOXPPUMYETWTFF-UHFFFAOYSA-N 0 0 429.520 4.819 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C2CCCCC2)c3=O)cc1 ZINC000002273873 569217795 /nfs/dbraw/zinc/21/77/95/569217795.db2.gz UPMKMVYYEDTJBL-UHFFFAOYSA-N 0 0 425.492 4.797 50 5 IJBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002317931 569272567 /nfs/dbraw/zinc/27/25/67/569272567.db2.gz AQGRBIZNZBPGGB-UHFFFAOYSA-N 0 0 445.526 4.894 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccccc2Cl)c1=O ZINC000002421223 569302017 /nfs/dbraw/zinc/30/20/17/569302017.db2.gz BLUFVYRKGCNIFB-UHFFFAOYSA-N 0 0 447.926 4.672 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000011361847 569302163 /nfs/dbraw/zinc/30/21/63/569302163.db2.gz ALLVMRCNNXXDRP-UHFFFAOYSA-N 0 0 434.452 4.683 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002434711 569303709 /nfs/dbraw/zinc/30/37/09/569303709.db2.gz FJJFTKZPCASRJN-AWEZNQCLSA-N 0 0 443.507 4.580 50 5 IJBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371457 569304028 /nfs/dbraw/zinc/30/40/28/569304028.db2.gz TXMKZFJLSHIOGC-AREMUKBSSA-N 0 0 441.487 4.802 50 5 IJBARN CC(C)Oc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CCC5)cc1 ZINC000002452281 569305558 /nfs/dbraw/zinc/30/55/58/569305558.db2.gz SRIWDPNVUPMLSA-UHFFFAOYSA-N 0 0 436.566 4.555 50 5 IJBARN CSCc1c2ccccc2oc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013147816 569311943 /nfs/dbraw/zinc/31/19/43/569311943.db2.gz MSDBKUWIBMHEKM-UHFFFAOYSA-N 0 0 425.422 4.611 50 5 IJBARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(C)=N2 ZINC000020135803 569335785 /nfs/dbraw/zinc/33/57/85/569335785.db2.gz YYTNXKMHUADSHS-SFHVURJKSA-N 0 0 445.545 4.711 50 5 IJBARN Cc1ccc(NN2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c43)C2=O)c(C)c1 ZINC000095470755 569371699 /nfs/dbraw/zinc/37/16/99/569371699.db2.gz UQCJSDMNWIPGBR-UHFFFAOYSA-N 0 0 440.253 4.750 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1Cl ZINC000095470782 569371700 /nfs/dbraw/zinc/37/17/00/569371700.db2.gz RBIYNRGEFVFPAR-UHFFFAOYSA-N 0 0 431.629 4.965 50 5 IJBARN C[C@H](NC(=O)c1ccccc1NC(=O)c1cc(F)c([N+](=O)[O-])cc1F)c1ccccc1 ZINC000095971814 569377494 /nfs/dbraw/zinc/37/74/94/569377494.db2.gz AJFGDFYGIQTZGI-ZDUSSCGKSA-N 0 0 425.391 4.616 50 5 IJBARN O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275963 569388402 /nfs/dbraw/zinc/38/84/02/569388402.db2.gz IJCSJOIXJMASLL-GSTVHYHFSA-N 0 0 440.459 4.758 50 5 IJBARN COc1ccccc1-c1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)no1 ZINC000096280758 569389646 /nfs/dbraw/zinc/38/96/46/569389646.db2.gz OUDARWFKVUKSQM-UHFFFAOYSA-N 0 0 433.420 4.908 50 5 IJBARN COc1ccc(-c2nc(-c3ccc(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)no2)cc1 ZINC000096280752 569389650 /nfs/dbraw/zinc/38/96/50/569389650.db2.gz WNEGUSGKBMNMAZ-UHFFFAOYSA-N 0 0 433.420 4.908 50 5 IJBARN C[C@@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CCCO1 ZINC000096292419 569391330 /nfs/dbraw/zinc/39/13/30/569391330.db2.gz PFESBDCRRSGPFA-HXOBKFHXSA-N 0 0 441.915 4.937 50 5 IJBARN O=[N+]([O-])C1=NN(c2ccc(Br)cc2)[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000096592674 569402071 /nfs/dbraw/zinc/40/20/71/569402071.db2.gz RASHTBJKQJYDDO-VQTJNVASSA-N 0 0 437.297 4.889 50 5 IJBARN Cn1c2ccccc2c(C(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)c1-c1ccccc1 ZINC000028004967 569405837 /nfs/dbraw/zinc/40/58/37/569405837.db2.gz TXUCMPLNBZCFLS-UHFFFAOYSA-N 0 0 427.416 4.544 50 5 IJBARN O=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002720096 569417758 /nfs/dbraw/zinc/41/77/58/569417758.db2.gz UTVGKYUPMOFQCD-UHFFFAOYSA-N 0 0 431.926 4.735 50 5 IJBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000002769857 569420672 /nfs/dbraw/zinc/42/06/72/569420672.db2.gz ALSRIJGLSSWUOT-UHFFFAOYSA-N 0 0 427.342 4.634 50 5 IJBARN Cc1nn(Cc2ccccc2C(=O)Nc2ccc(C)cc2OC(F)F)c(C)c1[N+](=O)[O-] ZINC000002796532 569422129 /nfs/dbraw/zinc/42/21/29/569422129.db2.gz YFGQYTKQLMMNNN-UHFFFAOYSA-N 0 0 430.411 4.619 50 5 IJBARN CC[C@@H](C(=O)Nc1cc(Sc2ccc(C)cc2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1 ZINC000002805251 569422670 /nfs/dbraw/zinc/42/26/70/569422670.db2.gz QKERFVMHUQRPLT-IBGZPJMESA-N 0 0 441.469 4.749 50 5 IJBARN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)c1 ZINC000002890879 569424291 /nfs/dbraw/zinc/42/42/91/569424291.db2.gz MYHAPPBLLQNDIR-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n23)c(C)c1 ZINC000002916210 569424806 /nfs/dbraw/zinc/42/48/06/569424806.db2.gz PHYWVVZKTGIKQV-NHDPSOOVSA-N 0 0 445.500 4.859 50 5 IJBARN CCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002917374 569424887 /nfs/dbraw/zinc/42/48/87/569424887.db2.gz VNHLHHSLPGMIHM-XAVKZTDYSA-N 0 0 425.470 4.776 50 5 IJBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CC=C(c2ccccc2)CC1 ZINC000002965618 569433042 /nfs/dbraw/zinc/43/30/42/569433042.db2.gz GUTAPCYKLJPUPV-UHFFFAOYSA-N 0 0 431.495 4.930 50 5 IJBARN COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3o2)cc1OC ZINC000002978393 569433350 /nfs/dbraw/zinc/43/33/50/569433350.db2.gz SCECTXYFKDDNLX-UHFFFAOYSA-N 0 0 433.420 4.981 50 5 IJBARN COc1cc(C(=O)Nc2ccc(N(C)C)nc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000030117560 569440794 /nfs/dbraw/zinc/44/07/94/569440794.db2.gz JJCIVWLCYMSBAK-UHFFFAOYSA-N 0 0 442.859 4.762 50 5 IJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c2ccccc2nc2c1CCCCC2 ZINC000003332007 569446468 /nfs/dbraw/zinc/44/64/68/569446468.db2.gz ZZYBVNOGSPSXMM-UHFFFAOYSA-N 0 0 434.448 4.635 50 5 IJBARN CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc32)cc1 ZINC000003404106 569449866 /nfs/dbraw/zinc/44/98/66/569449866.db2.gz DXMVUBDUPBJFLH-QFIPXVFZSA-N 0 0 428.492 4.704 50 5 IJBARN CCCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000003769560 569456355 /nfs/dbraw/zinc/45/63/55/569456355.db2.gz OVIOFJSEGFBNDX-XDHOZWIPSA-N 0 0 428.466 4.629 50 5 IJBARN CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000004013087 569458106 /nfs/dbraw/zinc/45/81/06/569458106.db2.gz BGCYRLBZZNVBQP-UHFFFAOYSA-N 0 0 446.481 4.716 50 5 IJBARN CCOC(=O)c1cc(C(=O)N(Cc2ccc(CC)cc2)Cc2cccnc2)cc([N+](=O)[O-])c1 ZINC000032505209 569461918 /nfs/dbraw/zinc/46/19/18/569461918.db2.gz KMXKNEOOACARHX-UHFFFAOYSA-N 0 0 447.491 4.572 50 5 IJBARN Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000008741343 569472841 /nfs/dbraw/zinc/47/28/41/569472841.db2.gz SBQYGDHWGFHAOZ-UHFFFAOYSA-N 0 0 438.919 4.823 50 5 IJBARN Cc1ccc(NC(=O)[C@H](Nc2ccc3c(c2)NC(=O)CS3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000008779855 569475576 /nfs/dbraw/zinc/47/55/76/569475576.db2.gz JZBYQHMXFBOUJY-JOCHJYFZSA-N 0 0 448.504 4.739 50 5 IJBARN C[C@@H](Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-])C(=O)N1CCCCC1 ZINC000040149330 569492470 /nfs/dbraw/zinc/49/24/70/569492470.db2.gz WIYZXYKPYZZFCA-QGZVFWFLSA-N 0 0 446.507 4.813 50 5 IJBARN COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009076278 569500327 /nfs/dbraw/zinc/50/03/27/569500327.db2.gz SNKWHBDHAPHEKE-UHFFFAOYSA-N 0 0 443.459 4.600 50 5 IJBARN CC(C)C(=O)N(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000245330361 569504037 /nfs/dbraw/zinc/50/40/37/569504037.db2.gz XWGCDHWXSAWKSP-URXFXBBRSA-N 0 0 441.547 4.843 50 5 IJBARN Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C ZINC000009127080 569505104 /nfs/dbraw/zinc/50/51/04/569505104.db2.gz KAUQNLLENHPPTA-CYBMUJFWSA-N 0 0 429.527 4.926 50 5 IJBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000009287737 569519284 /nfs/dbraw/zinc/51/92/84/569519284.db2.gz JBDNENXGOGSNMV-IBGZPJMESA-N 0 0 436.807 4.693 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1nccs1)C3=O ZINC000009328339 569522875 /nfs/dbraw/zinc/52/28/75/569522875.db2.gz CVOMRZIFLGJURD-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1nccs1)C3=O ZINC000009328342 569522937 /nfs/dbraw/zinc/52/29/37/569522937.db2.gz ISZYJXOVZBAYIE-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN Cc1c2nc(N3CCN(C(=O)/C=C/c4cccc([N+](=O)[O-])c4)CC3)sc2ccc1Cl ZINC000009345629 569524155 /nfs/dbraw/zinc/52/41/55/569524155.db2.gz SBZNHOHXHOFQCB-VMPITWQZSA-N 0 0 442.928 4.528 50 5 IJBARN Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(-c3ccc(F)cc3)nc21 ZINC000009348187 569524462 /nfs/dbraw/zinc/52/44/62/569524462.db2.gz YRDWTYKCINLOGW-UHFFFAOYSA-N 0 0 431.854 4.697 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 ZINC000009349223 569524702 /nfs/dbraw/zinc/52/47/02/569524702.db2.gz VAEUPOPJMFVROU-OAHLLOKOSA-N 0 0 438.145 4.711 50 5 IJBARN COc1ccccc1CN(C)C(=O)CSc1nc2ccccc2c2nc3ccccc3n21 ZINC000009638210 569554963 /nfs/dbraw/zinc/55/49/63/569554963.db2.gz GPCQHBAXUMUBIK-UHFFFAOYSA-N 0 0 442.544 4.795 50 5 IJBARN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1C ZINC000009668816 569558014 /nfs/dbraw/zinc/55/80/14/569558014.db2.gz BYFCJULYPVVBNM-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)c1cccnc1Cl)c1ccccc1 ZINC000009703570 569561339 /nfs/dbraw/zinc/56/13/39/569561339.db2.gz YMTZEASIVKHMHU-KRWDZBQOSA-N 0 0 446.246 4.833 50 5 IJBARN COc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccccc2OC)c1 ZINC000009731123 569564538 /nfs/dbraw/zinc/56/45/38/569564538.db2.gz VBZNUONBNCIZDV-IZHYLOQSSA-N 0 0 445.431 4.843 50 5 IJBARN CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009850094 569571390 /nfs/dbraw/zinc/57/13/90/569571390.db2.gz SJTJRZVWLJZWKL-UHFFFAOYSA-N 0 0 432.505 4.925 50 5 IJBARN O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1c(Cl)cccc1C(F)(F)F ZINC000009982442 569576566 /nfs/dbraw/zinc/57/65/66/569576566.db2.gz ANPRPWCSGUCIOD-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN COc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000010187615 569578644 /nfs/dbraw/zinc/57/86/44/569578644.db2.gz HLRIOMJIRNCPDP-DHZHZOJOSA-N 0 0 446.488 4.855 50 5 IJBARN O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000003017383 132260453 /nfs/dbraw/zinc/26/04/53/132260453.db2.gz TZLHOSGGUCYXJK-UHFFFAOYSA-N 0 0 437.496 4.848 50 5 IJBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCCCC2)ccc1[N+](=O)[O-] ZINC000009065257 132301760 /nfs/dbraw/zinc/30/17/60/132301760.db2.gz ILDDVKHEWKNZCM-UHFFFAOYSA-N 0 0 426.476 4.951 50 5 IJBARN Cc1cc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1F ZINC000011007032 132336901 /nfs/dbraw/zinc/33/69/01/132336901.db2.gz UVJKDKAFXKVDGE-UHFFFAOYSA-N 0 0 439.409 4.594 50 5 IJBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013320499 132346267 /nfs/dbraw/zinc/34/62/67/132346267.db2.gz KUBTZFPJIUSKCF-UHFFFAOYSA-N 0 0 428.798 4.621 50 5 IJBARN CC(C)COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCC(C)C)cc1 ZINC000015944883 519749973 /nfs/dbraw/zinc/74/99/73/519749973.db2.gz RONTWJMFFCPUKI-XKZIYDEJSA-N 0 0 440.496 4.600 50 5 IJBARN CCOc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000012137688 521119576 /nfs/dbraw/zinc/11/95/76/521119576.db2.gz UFVYRCFKUJJAMS-MRXNPFEDSA-N 0 0 449.463 4.652 50 5 IJBARN COc1cc(/C=C/C(=O)N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000012772775 521926906 /nfs/dbraw/zinc/92/69/06/521926906.db2.gz LNNDBYVWXRFSTM-BQYQJAHWSA-N 0 0 430.407 4.534 50 5 IJBARN COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000016601850 523101538 /nfs/dbraw/zinc/10/15/38/523101538.db2.gz GDKLLHKRNSZNKR-QGZVFWFLSA-N 0 0 442.475 4.947 50 5 IJBARN COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c2ccccc12 ZINC000012767162 523620831 /nfs/dbraw/zinc/62/08/31/523620831.db2.gz SNNWSVHIBFNTRM-UHFFFAOYSA-N 0 0 447.491 4.556 50 5 IJBARN CN(C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000012649181 523966272 /nfs/dbraw/zinc/96/62/72/523966272.db2.gz QJQZJSFCGZADEF-UHFFFAOYSA-N 0 0 438.572 4.757 50 5 IJBARN C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036393988 524280718 /nfs/dbraw/zinc/28/07/18/524280718.db2.gz PPQUKZFDUPGRJB-ZDUSSCGKSA-N 0 0 428.876 4.596 50 5 IJBARN COc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035910906 524390410 /nfs/dbraw/zinc/39/04/10/524390410.db2.gz IFNYOVIPQXJJFV-HSZRJFAPSA-N 0 0 449.488 4.634 50 5 IJBARN Cc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)c1C ZINC000012342018 524657953 /nfs/dbraw/zinc/65/79/53/524657953.db2.gz MFENTKXIBRJTEG-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)cc1 ZINC000022135332 524989284 /nfs/dbraw/zinc/98/92/84/524989284.db2.gz SLSQYMISHPHQPZ-FYJGNVAPSA-N 0 0 435.867 4.966 50 5 IJBARN Cc1c(C)n(C(C)C)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1S(=O)(=O)c1ccccc1 ZINC000012408306 525680699 /nfs/dbraw/zinc/68/06/99/525680699.db2.gz HFXSNRCDTAHZTA-UHFFFAOYSA-N 0 0 441.509 4.679 50 5 IJBARN Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(N)=O ZINC000012040469 525739878 /nfs/dbraw/zinc/73/98/78/525739878.db2.gz VFFWSQNQJDJDEK-UHFFFAOYSA-N 0 0 429.885 4.560 50 5 IJBARN O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012696970 526376140 /nfs/dbraw/zinc/37/61/40/526376140.db2.gz USODDXWYPKTYGC-UHFFFAOYSA-N 0 0 440.230 4.838 50 5 IJBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(-c2ccco2)nc2ccccc21 ZINC000035088100 526423752 /nfs/dbraw/zinc/42/37/52/526423752.db2.gz IXJIMTLZOIBQSJ-UHFFFAOYSA-N 0 0 432.388 4.627 50 5 IJBARN Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1[N+](=O)[O-] ZINC000021112564 526458228 /nfs/dbraw/zinc/45/82/28/526458228.db2.gz PIKDLLZZGFKEHR-CMDGGOBGSA-N 0 0 433.873 4.824 50 5 IJBARN O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000035537687 526608909 /nfs/dbraw/zinc/60/89/09/526608909.db2.gz WAAQJNSNDHAPSX-QFIPXVFZSA-N 0 0 442.475 4.678 50 5 IJBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccccc1 ZINC000014409526 527078069 /nfs/dbraw/zinc/07/80/69/527078069.db2.gz KZKMZWKWFIQJLS-UHFFFAOYSA-N 0 0 431.477 4.573 50 5 IJBARN O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000012223510 527343967 /nfs/dbraw/zinc/34/39/67/527343967.db2.gz RVCBNWGJERMNIB-UHFFFAOYSA-N 0 0 440.799 4.661 50 5 IJBARN O=[N+]([O-])c1ccc(S(=O)(=O)c2cn3cc(-c4ccc(Cl)s4)nc3s2)cc1 ZINC000012548336 527377116 /nfs/dbraw/zinc/37/71/16/527377116.db2.gz KOWPNWZDPBIOFI-UHFFFAOYSA-N 0 0 425.900 4.519 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3ccc(F)cc3)n(CCc3ccccc3)c(=O)c1c2=O ZINC000002362959 556083932 /nfs/dbraw/zinc/08/39/32/556083932.db2.gz HAZMJVOFKIQCIS-UHFFFAOYSA-N 0 0 442.446 4.560 50 5 IJBARN COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000248245960 556677042 /nfs/dbraw/zinc/67/70/42/556677042.db2.gz MAMKIQCRECKRFS-URXFXBBRSA-N 0 0 431.448 4.854 50 5 IJBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)C1c3ccccc3C2c2ccccc21 ZINC000013552444 556696697 /nfs/dbraw/zinc/69/66/97/556696697.db2.gz INGNBOWBXDLSJJ-UJKMTWAASA-N 0 0 430.847 4.645 50 5 IJBARN Cc1csc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000013592955 556700438 /nfs/dbraw/zinc/70/04/38/556700438.db2.gz SKGDMIUQYDHKIW-GOSISDBHSA-N 0 0 433.445 4.524 50 5 IJBARN CC[C@H](NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1nnc2n1CCCCC2 ZINC000072318845 556709331 /nfs/dbraw/zinc/70/93/31/556709331.db2.gz VFMGCPHWNHNGQA-SFHVURJKSA-N 0 0 434.500 4.537 50 5 IJBARN CC(C)OC(=O)[C@@H](Cc1ccccc1)N1COc2ccc3c4ccccc4c(=O)oc3c2C1 ZINC000020109933 556984752 /nfs/dbraw/zinc/98/47/52/556984752.db2.gz SQNAZAYNEKHQLU-HSZRJFAPSA-N 0 0 443.499 4.661 50 5 IJBARN Cc1ccc(C(=O)c2cn(Cc3ccc([N+](=O)[O-])cc3)c3nc(C)ccc3c2=O)c(C)c1 ZINC000046053813 557027000 /nfs/dbraw/zinc/02/70/00/557027000.db2.gz ZIXQDCLVDOTNFJ-UHFFFAOYSA-N 0 0 427.460 4.509 50 5 IJBARN COc1cc(C(=O)O[C@@H](C)c2nnc(C)o2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000048354569 557072630 /nfs/dbraw/zinc/07/26/30/557072630.db2.gz DTDBIKHTSOUVSO-JTQLQIEISA-N 0 0 433.804 4.659 50 5 IJBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccnn1Cc1ccccc1 ZINC000023228446 557119180 /nfs/dbraw/zinc/11/91/80/557119180.db2.gz PDLWLNDUNSVHSA-UHFFFAOYSA-N 0 0 436.415 4.589 50 5 IJBARN COc1cc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc1Cl ZINC000014716654 557124233 /nfs/dbraw/zinc/12/42/33/557124233.db2.gz FPGSKDUPCYGYCH-UHFFFAOYSA-N 0 0 433.892 4.754 50 5 IJBARN CCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000696930 557137594 /nfs/dbraw/zinc/13/75/94/557137594.db2.gz CWUMPWDBTAGCFN-UHFFFAOYSA-N 0 0 443.463 4.802 50 5 IJBARN C[C@H]1CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCN1C(=O)OC(C)(C)C ZINC000072297199 557207708 /nfs/dbraw/zinc/20/77/08/557207708.db2.gz JRUYLNHDNSTICF-ZDUSSCGKSA-N 0 0 449.891 4.590 50 5 IJBARN Cc1ccc2cc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(C)nc3c2n1 ZINC000100015616 557237355 /nfs/dbraw/zinc/23/73/55/557237355.db2.gz YMWCRDXLDDCILP-UHFFFAOYSA-N 0 0 434.368 4.868 50 5 IJBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013525083 557335501 /nfs/dbraw/zinc/33/55/01/557335501.db2.gz ZLZJJNHSMGDKQE-UHFFFAOYSA-N 0 0 444.443 4.812 50 5 IJBARN CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccccc1Cl ZINC000103069988 557418059 /nfs/dbraw/zinc/41/80/59/557418059.db2.gz RVQBGDXJSYVURB-UHFFFAOYSA-N 0 0 428.876 4.783 50 5 IJBARN CCOc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OCC)cc([N+](=O)[O-])c1 ZINC000000851628 557830366 /nfs/dbraw/zinc/83/03/66/557830366.db2.gz PTHDALLEWJKBRJ-UHFFFAOYSA-N 0 0 449.463 4.897 50 5 IJBARN O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000000878051 557841029 /nfs/dbraw/zinc/84/10/29/557841029.db2.gz TWXQCVRVVFSGHX-UHFFFAOYSA-N 0 0 436.424 4.669 50 5 IJBARN COc1ccccc1-n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C)cc2)c1=O ZINC000002365991 562927198 /nfs/dbraw/zinc/92/71/98/562927198.db2.gz YSQSVBLWCVGLJY-UHFFFAOYSA-N 0 0 433.471 4.590 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c1=O ZINC000002436649 562927702 /nfs/dbraw/zinc/92/77/02/562927702.db2.gz LJNOUJWUPLFOIM-UHFFFAOYSA-N 0 0 445.567 4.920 50 5 IJBARN Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000008586890 562950162 /nfs/dbraw/zinc/95/01/62/562950162.db2.gz KUVPNHMGZJCYJA-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(C)cc2)cc([N+](=O)[O-])c1 ZINC000008682558 562961800 /nfs/dbraw/zinc/96/18/00/562961800.db2.gz VZXQLBZUZNULIW-UHFFFAOYSA-N 0 0 439.428 4.528 50 5 IJBARN COc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC(C)C ZINC000000980001 568648562 /nfs/dbraw/zinc/64/85/62/568648562.db2.gz AVABCTBLPQZSTA-WQRHYEAKSA-N 0 0 428.466 4.627 50 5 IJBARN COc1ccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000993554 568649309 /nfs/dbraw/zinc/64/93/09/568649309.db2.gz PEVBCIBSULXXHD-XMMPIXPASA-N 0 0 427.460 4.873 50 5 biogenic IJBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1-c1cc2ccccc2oc1=O ZINC000001070942 568654754 /nfs/dbraw/zinc/65/47/54/568654754.db2.gz XLUVODZYJDVNMW-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN CCOc1ccccc1N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000025425107 568657295 /nfs/dbraw/zinc/65/72/95/568657295.db2.gz RJAWEMOTCVDLIK-UHFFFAOYSA-N 0 0 431.492 4.551 50 5 IJBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001099247 568658400 /nfs/dbraw/zinc/65/84/00/568658400.db2.gz HLJADLKXQVVZDX-UHFFFAOYSA-N 0 0 429.432 4.813 50 5 IJBARN CC(=O)N(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000001110490 568659349 /nfs/dbraw/zinc/65/93/49/568659349.db2.gz XXTOMGSGFDGNEZ-UHFFFAOYSA-N 0 0 426.476 4.996 50 5 IJBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000001157710 568662591 /nfs/dbraw/zinc/66/25/91/568662591.db2.gz UCYJDSVFFKIMLH-UHFFFAOYSA-N 0 0 425.828 4.518 50 5 IJBARN O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000001155283 568662645 /nfs/dbraw/zinc/66/26/45/568662645.db2.gz HWARUGMLIJSSGH-UHFFFAOYSA-N 0 0 439.221 4.950 50 5 IJBARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001193048 568736590 /nfs/dbraw/zinc/73/65/90/568736590.db2.gz MBVDWDPCNMDEIY-UHFFFAOYSA-N 0 0 426.450 4.761 50 5 IJBARN COc1ccc(C(=O)Nc2ccc3nn(-c4cccc5ccccc54)nc3c2)cc1[N+](=O)[O-] ZINC000001207946 568736925 /nfs/dbraw/zinc/73/69/25/568736925.db2.gz OZHYKTXSFSVECQ-UHFFFAOYSA-N 0 0 439.431 4.743 50 5 IJBARN COc1ccc(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000012946170 568870898 /nfs/dbraw/zinc/87/08/98/568870898.db2.gz GHWMPEIBYFHNNS-INIZCTEOSA-N 0 0 433.464 4.689 50 5 IJBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000016346036 568877305 /nfs/dbraw/zinc/87/73/05/568877305.db2.gz NLYNNLVJBORTPF-UHFFFAOYSA-N 0 0 442.522 4.513 50 5 IJBARN COc1ccc(OC)c(CNC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)c1 ZINC000013012853 568901210 /nfs/dbraw/zinc/90/12/10/568901210.db2.gz AMLCKQLTDOVUAP-UHFFFAOYSA-N 0 0 442.468 4.832 50 5 IJBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000169694829 569076601 /nfs/dbraw/zinc/07/66/01/569076601.db2.gz PNFFNIAEDMZJNK-NHCUHLMSSA-N 0 0 431.492 4.568 50 5 IJBARN Cc1cc(OCc2ccc(C=C3NC(=S)N(C4CCCCC4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000036611172 569123444 /nfs/dbraw/zinc/12/34/44/569123444.db2.gz QDIMFLALYSLFMY-UNOMPAQXSA-N 0 0 441.509 4.877 50 5 IJBARN CCCCn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000065322347 569136554 /nfs/dbraw/zinc/13/65/54/569136554.db2.gz SVYDRACYNLJRAV-UHFFFAOYSA-N 0 0 435.528 4.983 50 5 IJBARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1 ZINC000238924292 569137873 /nfs/dbraw/zinc/13/78/73/569137873.db2.gz RSBJEZXJRKBQLG-NGSHPTGOSA-N 0 0 426.472 4.591 50 5 IJBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059772 569152368 /nfs/dbraw/zinc/15/23/68/569152368.db2.gz KEBZSSMKBBSQKI-FGZHOGPDSA-N 0 0 425.448 4.568 50 5 IJBARN O=C1OC(c2ccccc2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000013924818 569157482 /nfs/dbraw/zinc/15/74/82/569157482.db2.gz WUANTKBNQSMDLH-PDGQHHTCSA-N 0 0 431.360 4.640 50 5 IJBARN CC(C)(C(=O)NCc1ccccc1[N+](=O)[O-])[C@H](O)c1cccc(OCc2ccccc2)c1 ZINC000089621115 569159973 /nfs/dbraw/zinc/15/99/73/569159973.db2.gz FGAAYEUWDZCUPF-HSZRJFAPSA-N 0 0 434.492 4.550 50 5 IJBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 ZINC000017101495 569173769 /nfs/dbraw/zinc/17/37/69/569173769.db2.gz NREGKOVGZOJEGN-RBUKOAKNSA-N 0 0 437.525 4.517 50 5 IJBARN COCCCN1C(=O)c2cccc3c(Nc4ccc(Cl)cc4)c([N+](=O)[O-])cc(c23)C1=O ZINC000017185575 569175661 /nfs/dbraw/zinc/17/56/61/569175661.db2.gz LOKASQWZYBGZMT-UHFFFAOYSA-N 0 0 439.855 4.778 50 5 IJBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccco3)c2ncn1Cc1ccccc1Cl ZINC000002251721 569214109 /nfs/dbraw/zinc/21/41/09/569214109.db2.gz FHPWYKQLHXUIJW-UHFFFAOYSA-N 0 0 441.878 4.637 50 5 IJBARN Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000009190300 569294129 /nfs/dbraw/zinc/29/41/29/569294129.db2.gz LBHWZFMNSNCZRJ-UHFFFAOYSA-N 0 0 425.807 4.682 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002401009 569299493 /nfs/dbraw/zinc/29/94/93/569299493.db2.gz DXJCWKNWXNJBCF-UHFFFAOYSA-N 0 0 447.926 4.672 50 5 IJBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000002400285 569299526 /nfs/dbraw/zinc/29/95/26/569299526.db2.gz HVEVMWSWFGAIRR-CQSZACIVSA-N 0 0 443.507 4.580 50 5 IJBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c1=O ZINC000002415768 569301388 /nfs/dbraw/zinc/30/13/88/569301388.db2.gz RKMIXTYSGPGPCX-AWEZNQCLSA-N 0 0 443.507 4.580 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 ZINC000225518812 569305561 /nfs/dbraw/zinc/30/55/61/569305561.db2.gz QQGABZXWRHVLEH-QGZVFWFLSA-N 0 0 440.799 4.741 50 5 IJBARN O=[N+]([O-])c1ccc(Cl)c(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000013095811 569309303 /nfs/dbraw/zinc/30/93/03/569309303.db2.gz VMUXRBUEMMQJRQ-UHFFFAOYSA-N 0 0 426.207 4.629 50 5 IJBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000013145525 569311538 /nfs/dbraw/zinc/31/15/38/569311538.db2.gz YYLFIYOHKDZBEZ-LJQANCHMSA-N 0 0 449.492 4.764 50 5 IJBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000019642698 569324919 /nfs/dbraw/zinc/32/49/19/569324919.db2.gz NAWMDEQZPGQPHO-UHFFFAOYSA-N 0 0 445.262 4.564 50 5 IJBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019792466 569329215 /nfs/dbraw/zinc/32/92/15/569329215.db2.gz QCYZBFFAGWLCEK-DTQAZKPQSA-N 0 0 427.504 4.542 50 5 IJBARN CCOc1ccc2nc(SCC(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])sc2c1 ZINC000020176152 569354095 /nfs/dbraw/zinc/35/40/95/569354095.db2.gz FJLXLISIYLCCFQ-UHFFFAOYSA-N 0 0 433.511 4.733 50 5 IJBARN CCn1nc(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)c1Oc1ccccc1[N+](=O)[O-] ZINC000096203725 569386278 /nfs/dbraw/zinc/38/62/78/569386278.db2.gz ONPFOMSREJDBRN-UHFFFAOYSA-N 0 0 448.401 4.861 50 5 IJBARN O=C(CCc1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000096275931 569388408 /nfs/dbraw/zinc/38/84/08/569388408.db2.gz ULJXTDBPRNDNFG-UHFFFAOYSA-N 0 0 448.523 4.981 50 5 IJBARN CC[C@@H](C)[C@@H](NC(=O)COc1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096275960 569388423 /nfs/dbraw/zinc/38/84/23/569388423.db2.gz IMJUSCLTZCLUGM-BFUOFWGJSA-N 0 0 444.875 4.581 50 5 IJBARN CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Nc1ccc(F)cc1F ZINC000096276170 569388502 /nfs/dbraw/zinc/38/85/02/569388502.db2.gz KPBVOPCLVINLEZ-UHFFFAOYSA-N 0 0 445.426 4.656 50 5 IJBARN O=C(c1cccs1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096292176 569391212 /nfs/dbraw/zinc/39/12/12/569391212.db2.gz WBCJYBGAGBORMR-UHFFFAOYSA-N 0 0 434.477 4.591 50 5 IJBARN CC[C@@H](C)N1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000096564752 569401340 /nfs/dbraw/zinc/40/13/40/569401340.db2.gz UALPBKASMGNCSM-HJPCULJESA-N 0 0 429.454 4.626 50 5 IJBARN Cc1ccc2oc(C(=O)Nc3cc(Sc4ccccn4)cc([N+](=O)[O-])c3)cc(=O)c2c1 ZINC000096594113 569402123 /nfs/dbraw/zinc/40/21/23/569402123.db2.gz MCLKYYLCBXBKOZ-UHFFFAOYSA-N 0 0 433.445 4.808 50 5 IJBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccccc1Br ZINC000002483534 569404985 /nfs/dbraw/zinc/40/49/85/569404985.db2.gz JBLKLDOQTGSPBJ-UHFFFAOYSA-N 0 0 445.298 4.542 50 5 IJBARN Cc1ccc(OCc2ccc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)o2)c([N+](=O)[O-])c1 ZINC000002755185 569420221 /nfs/dbraw/zinc/42/02/21/569420221.db2.gz OXEJRDFRQGOLCI-UHFFFAOYSA-N 0 0 443.481 4.611 50 5 IJBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000002754131 569420374 /nfs/dbraw/zinc/42/03/74/569420374.db2.gz ZNXZPROGBHXQJC-SNVBAGLBSA-N 0 0 435.933 4.812 50 5 IJBARN NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)scc1-c1ccc(Cl)cc1 ZINC000002760804 569420503 /nfs/dbraw/zinc/42/05/03/569420503.db2.gz DPOQDVWVCBWSBS-UHFFFAOYSA-N 0 0 436.276 4.981 50 5 IJBARN O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000002856455 569423455 /nfs/dbraw/zinc/42/34/55/569423455.db2.gz ZNJZBVDLLDPAEA-UHFFFAOYSA-N 0 0 448.431 4.532 50 5 IJBARN Cc1cc2c(nc3s/c(=C\c4ccc(-c5cc(C)c(C)cc5[N+](=O)[O-])o4)c(=O)n23)c(C)c1 ZINC000002914851 569424747 /nfs/dbraw/zinc/42/47/47/569424747.db2.gz PEEODTSMUPRWHN-NHDPSOOVSA-N 0 0 445.500 4.859 50 5 IJBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1 ZINC000002991261 569434823 /nfs/dbraw/zinc/43/48/23/569434823.db2.gz QDMSZKKJXFZDDB-UHFFFAOYSA-N 0 0 448.460 4.538 50 5 IJBARN CCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-] ZINC000003020738 569435938 /nfs/dbraw/zinc/43/59/38/569435938.db2.gz SUFZKJSBNZZBBP-UHFFFAOYSA-N 0 0 439.896 4.648 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1Cl ZINC000003240326 569442575 /nfs/dbraw/zinc/44/25/75/569442575.db2.gz RRBXBNFPCVUEMC-JTQLQIEISA-N 0 0 434.857 4.656 50 5 IJBARN COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1C)c1ccccc1 ZINC000003287095 569444104 /nfs/dbraw/zinc/44/41/04/569444104.db2.gz OCZWNNAFRJVUII-QFIPXVFZSA-N 0 0 434.448 4.757 50 5 IJBARN Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000030835609 569449202 /nfs/dbraw/zinc/44/92/02/569449202.db2.gz TYHRXFJTOOGEKS-UHFFFAOYSA-N 0 0 425.872 4.779 50 5 IJBARN C[C@H](Sc1ncnc2ccccc21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003451437 569451682 /nfs/dbraw/zinc/45/16/82/569451682.db2.gz MBCUFAZECJTRPP-LBPRGKRZSA-N 0 0 437.506 4.781 50 5 IJBARN Cc1ccc(-c2c3c(c4c(-c5ccccc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000003644466 569455572 /nfs/dbraw/zinc/45/55/72/569455572.db2.gz QRZUQRPUAFTRGE-UHFFFAOYSA-N 0 0 446.510 4.681 50 5 IJBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000004177339 569460662 /nfs/dbraw/zinc/46/06/62/569460662.db2.gz STHUVHFWYDDGDI-AWEZNQCLSA-N 0 0 429.542 4.857 50 5 IJBARN Cc1sc2c(c1C)C(=O)N[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc1)N2 ZINC000008721972 569471762 /nfs/dbraw/zinc/47/17/62/569471762.db2.gz QQYOVIMJNQNOTA-LJQANCHMSA-N 0 0 437.477 4.655 50 5 IJBARN CC(C)CN1c2cc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])ccc2OCC(C)(C)C1=O ZINC000008959755 569490339 /nfs/dbraw/zinc/49/03/39/569490339.db2.gz BKBCAFYXLOVINB-UHFFFAOYSA-N 0 0 445.903 4.908 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)C3=O ZINC000009015665 569496765 /nfs/dbraw/zinc/49/67/65/569496765.db2.gz QLRKUAIKBDMSIB-HXUWFJFHSA-N 0 0 447.834 4.808 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009111205 569502295 /nfs/dbraw/zinc/50/22/95/569502295.db2.gz DVFDIMXIEJNIFU-JOCHJYFZSA-N 0 0 441.443 4.771 50 5 IJBARN O=[N+]([O-])c1cccnc1Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000009120755 569503955 /nfs/dbraw/zinc/50/39/55/569503955.db2.gz JNTJORBTIFTEJF-UHFFFAOYSA-N 0 0 438.387 4.553 50 5 IJBARN Cc1cc(C)cc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)c1 ZINC000009316608 569522224 /nfs/dbraw/zinc/52/22/24/569522224.db2.gz UTEAGDXUELOAGO-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN Cc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)c(C)c1 ZINC000009316560 569522248 /nfs/dbraw/zinc/52/22/48/569522248.db2.gz CZTJAERJCUQFNE-UHFFFAOYSA-N 0 0 428.448 4.530 50 5 IJBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009439410 569535098 /nfs/dbraw/zinc/53/50/98/569535098.db2.gz YFSSCCFCXAFBKW-NRFANRHFSA-N 0 0 449.419 4.657 50 5 IJBARN O=C1c2ccccc2N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2 ZINC000009469913 569538861 /nfs/dbraw/zinc/53/88/61/569538861.db2.gz GKPGDAAWCHRZEX-OAQYLSRUSA-N 0 0 437.839 4.744 50 5 IJBARN O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000009493582 569540726 /nfs/dbraw/zinc/54/07/26/569540726.db2.gz OEOHRDVMIUNQBA-UHFFFAOYSA-N 0 0 429.281 4.566 50 5 IJBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccnc1Cl ZINC000009690960 569560963 /nfs/dbraw/zinc/56/09/63/569560963.db2.gz OIBWIYXGTTYJDX-UHFFFAOYSA-N 0 0 431.857 4.801 50 5 IJBARN C[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1Cl ZINC000010022030 569577223 /nfs/dbraw/zinc/57/72/23/569577223.db2.gz MBSDNHLEUJTOKR-ZJUUUORDSA-N 0 0 445.686 4.978 50 5 IJBARN C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000010022017 569577227 /nfs/dbraw/zinc/57/72/27/569577227.db2.gz BENZILKSESQRKV-OAHLLOKOSA-N 0 0 438.867 4.699 50 5 IJBARN Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000010186530 569578378 /nfs/dbraw/zinc/57/83/78/569578378.db2.gz YHZFTJZRKNFKOO-UHFFFAOYSA-N 0 0 434.839 4.508 50 5 IJBARN O=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3)Oc3ccccc3)CC2)cc1 ZINC000003878821 132268045 /nfs/dbraw/zinc/26/80/45/132268045.db2.gz DTUHFXBETRTMSY-UHFFFAOYSA-N 0 0 439.408 4.983 50 5 IJBARN O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006444726 132277361 /nfs/dbraw/zinc/27/73/61/132277361.db2.gz WRNBJZUPZLBADJ-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN CC(=O)c1ccc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000015170291 518340726 /nfs/dbraw/zinc/34/07/26/518340726.db2.gz LCHGJXZLYUANMD-UHFFFAOYSA-N 0 0 429.782 4.545 50 5 IJBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccco2)cc1 ZINC000012381669 519014676 /nfs/dbraw/zinc/01/46/76/519014676.db2.gz IROHBIFHJCLIAB-JCMHNJIXSA-N 0 0 447.491 4.573 50 5 IJBARN CCOc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])cc1OC ZINC000012796824 520658061 /nfs/dbraw/zinc/65/80/61/520658061.db2.gz MDEOMWKTJWXSQP-CQSZACIVSA-N 0 0 441.509 4.632 50 5 IJBARN COc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3n2)cc1 ZINC000008431951 523101614 /nfs/dbraw/zinc/10/16/14/523101614.db2.gz IDGWACXWOHBMHZ-UHFFFAOYSA-N 0 0 444.403 4.979 50 5 IJBARN CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000012818430 523193127 /nfs/dbraw/zinc/19/31/27/523193127.db2.gz UXTDGEYMLPVVOU-UHFFFAOYSA-N 0 0 445.269 4.655 50 5 IJBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc(C(F)(F)F)nn5C)nc34)c21 ZINC000017103216 524208264 /nfs/dbraw/zinc/20/82/64/524208264.db2.gz RZTYNFUASMVCDL-UHFFFAOYSA-N 0 0 439.373 4.553 50 5 IJBARN COc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035910905 524390623 /nfs/dbraw/zinc/39/06/23/524390623.db2.gz IFNYOVIPQXJJFV-QHCPKHFHSA-N 0 0 449.488 4.634 50 5 IJBARN Cc1ccccc1CN(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012556070 525117500 /nfs/dbraw/zinc/11/75/00/525117500.db2.gz BZQPAQBKSUBCFX-UHFFFAOYSA-N 0 0 435.446 4.797 50 5 IJBARN Cc1ccc(-n2c(/C=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc3ccccc3c2=O)cc1 ZINC000020662536 525892997 /nfs/dbraw/zinc/89/29/97/525892997.db2.gz YCPSHERFGBWUNO-DHZHZOJOSA-N 0 0 427.416 4.501 50 5 IJBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000012816015 527125809 /nfs/dbraw/zinc/12/58/09/527125809.db2.gz CGEGSJUNHYWHDW-UHFFFAOYSA-N 0 0 433.367 4.533 50 5 IJBARN O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000012651658 527131662 /nfs/dbraw/zinc/13/16/62/527131662.db2.gz HHLZEPMOFUCKAK-UHFFFAOYSA-N 0 0 445.834 4.736 50 5 IJBARN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NCc1ccc(CN2CCOCC2)cc1 ZINC000022358752 527328036 /nfs/dbraw/zinc/32/80/36/527328036.db2.gz OROUUCRNCOILMW-UHFFFAOYSA-N 0 0 429.826 4.711 50 5 IJBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000015799372 527608137 /nfs/dbraw/zinc/60/81/37/527608137.db2.gz IOHZFQRVODRUPM-QHHAFSJGSA-N 0 0 440.714 4.917 50 5 IJBARN CC(C)CNc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009971916 535171052 /nfs/dbraw/zinc/17/10/52/535171052.db2.gz MDJJZGWJBRMMDN-UHFFFAOYSA-N 0 0 438.572 4.923 50 5 IJBARN CCc1ccc(N2C[C@H](C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)CC2=O)cc1 ZINC000013131634 556480712 /nfs/dbraw/zinc/48/07/12/556480712.db2.gz GBLCFNBXBQCEDK-LJQANCHMSA-N 0 0 441.483 4.605 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000016346460 556601398 /nfs/dbraw/zinc/60/13/98/556601398.db2.gz KXWWOVUWAHFBJH-UHFFFAOYSA-N 0 0 436.255 4.799 50 5 IJBARN Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)nc2c3ccccc3oc(=O)c12 ZINC000011726697 556647955 /nfs/dbraw/zinc/64/79/55/556647955.db2.gz NSZZGOPYRCKFDB-UHFFFAOYSA-N 0 0 429.259 4.974 50 5 IJBARN CCOC(=O)c1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1/C=C/N(C)C ZINC000013765993 556727969 /nfs/dbraw/zinc/72/79/69/556727969.db2.gz SEYMYYHRLOLKRR-BUHFOSPRSA-N 0 0 430.464 4.748 50 5 IJBARN COc1ccc(Br)cc1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013856272 556745775 /nfs/dbraw/zinc/74/57/75/556745775.db2.gz WJOOFAAGZGEAIP-UHFFFAOYSA-N 0 0 434.271 4.742 50 5 IJBARN CC(C)(C)NC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000013476236 556746012 /nfs/dbraw/zinc/74/60/12/556746012.db2.gz KDJQICWLBJZQSU-HMMYKYKNSA-N 0 0 433.464 4.540 50 5 IJBARN CCCCc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000013896614 556749442 /nfs/dbraw/zinc/74/94/42/556749442.db2.gz UMYBEUAQTUCCNA-UHFFFAOYSA-N 0 0 445.479 4.689 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2c1ccc1ccc3cccnc3c12 ZINC000019912529 556943342 /nfs/dbraw/zinc/94/33/42/556943342.db2.gz JCGUKQUXKZDWMP-UHFFFAOYSA-N 0 0 439.427 4.957 50 5 IJBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCCCC2)cc1 ZINC000049629691 557115935 /nfs/dbraw/zinc/11/59/35/557115935.db2.gz AKFNHAJRYZQDCF-QFIPXVFZSA-N 0 0 425.485 4.613 50 5 IJBARN Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1 ZINC000000676103 557132094 /nfs/dbraw/zinc/13/20/94/557132094.db2.gz ZMOMHEZQXBWIGZ-UHFFFAOYSA-N 0 0 443.674 4.631 50 5 IJBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 ZINC000015016263 557242466 /nfs/dbraw/zinc/24/24/66/557242466.db2.gz LQYDYSZYCBODDD-IBGZPJMESA-N 0 0 433.449 4.835 50 5 IJBARN Cn1cc(C2(c3cn(C)c4ccccc34)C(=O)Nc3ccc([N+](=O)[O-])cc32)c2ccccc21 ZINC000015016674 557242557 /nfs/dbraw/zinc/24/25/57/557242557.db2.gz YFCPRUMMHBGAGA-UHFFFAOYSA-N 0 0 436.471 4.865 50 5 IJBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000101344042 557279550 /nfs/dbraw/zinc/27/95/50/557279550.db2.gz KVSWOAWQWXBYAF-UHFFFAOYSA-N 0 0 446.440 4.818 50 5 IJBARN Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)c1 ZINC000033660062 557341798 /nfs/dbraw/zinc/34/17/98/557341798.db2.gz YNLCIGDUXXNAHC-UHFFFAOYSA-N 0 0 439.493 4.573 50 5 IJBARN O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008774509 562964085 /nfs/dbraw/zinc/96/40/85/562964085.db2.gz NFOIXBJKGZKKCD-UHFFFAOYSA-N 0 0 441.852 4.570 50 5 aggregator IJBARN O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c32)cc1 ZINC000016052813 563020939 /nfs/dbraw/zinc/02/09/39/563020939.db2.gz DDSBPUYZPWNNGH-UHFFFAOYSA-N 0 0 443.389 4.504 50 5 in-vitro IJBARN CCOC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n2Cc1ccccn1 ZINC000025144132 568640742 /nfs/dbraw/zinc/64/07/42/568640742.db2.gz MDFXXVCVQMMPLW-UHFFFAOYSA-N 0 0 448.504 4.857 50 5 IJBARN COC(=O)c1cc(OCc2ccc([N+](=O)[O-])cc2)c2c(c1)Oc1nc3ccccc3nc1O2 ZINC000000984204 568648821 /nfs/dbraw/zinc/64/88/21/568648821.db2.gz GMIAIXBMHKRQTP-UHFFFAOYSA-N 0 0 445.387 4.802 50 5 IJBARN O=C(OCc1ccccc1)N1CCc2cc3c(cc2[C@@H]1Cc1ccccc1[N+](=O)[O-])OCO3 ZINC000001024128 568652958 /nfs/dbraw/zinc/65/29/58/568652958.db2.gz BFEGKVIBCBIALS-QFIPXVFZSA-N 0 0 446.459 4.802 50 5 IJBARN Cn1c(SCC(=O)n2c3ccccc3c3c2CCCC3)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000001124937 568660044 /nfs/dbraw/zinc/66/00/44/568660044.db2.gz NCAIXCVNPNDRSU-UHFFFAOYSA-N 0 0 447.520 4.656 50 5 IJBARN CC(C)NC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000001121871 568660102 /nfs/dbraw/zinc/66/01/02/568660102.db2.gz QEWZAMSJTZNRBV-CJLVFECKSA-N 0 0 429.476 4.912 50 5 IJBARN O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)c1ccccc1 ZINC000001161278 568664029 /nfs/dbraw/zinc/66/40/29/568664029.db2.gz IDTXBWSDAFXSHG-NDENLUEZSA-N 0 0 434.429 4.774 50 5 IJBARN Cc1ccc(C(=O)CN2C(=O)SC(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001166702 568664402 /nfs/dbraw/zinc/66/44/02/568664402.db2.gz RDBYYTYUHIGLGP-BKUYFWCQSA-N 0 0 447.472 4.613 50 5 IJBARN Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)ccc2o1 ZINC000001172492 568732428 /nfs/dbraw/zinc/73/24/28/568732428.db2.gz WJZAREVEHOSMDF-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1cccc2c(Br)cccc12 ZINC000001180664 568735889 /nfs/dbraw/zinc/73/58/89/568735889.db2.gz SUQZTLBNKCCMKY-UHFFFAOYSA-N 0 0 448.273 4.776 50 5 IJBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000001205579 568736946 /nfs/dbraw/zinc/73/69/46/568736946.db2.gz PAYYNFGWYRKCBJ-UHFFFAOYSA-N 0 0 425.828 4.518 50 5 IJBARN O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1[N+](=O)[O-] ZINC000001470873 568820779 /nfs/dbraw/zinc/82/07/79/568820779.db2.gz YWVKYBBDASYNSE-UHFFFAOYSA-N 0 0 439.129 4.678 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3nc2-c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000006148259 568846602 /nfs/dbraw/zinc/84/66/02/568846602.db2.gz UAVVDEZHSFQYIN-UHFFFAOYSA-N 0 0 427.420 4.561 50 5 IJBARN CC(C)CC(=O)Nc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000026326454 568876690 /nfs/dbraw/zinc/87/66/90/568876690.db2.gz RMSXDOCNCGHSJN-UHFFFAOYSA-N 0 0 427.504 4.778 50 5 IJBARN Cc1cccc(C2=N/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)c1 ZINC000002069082 568941380 /nfs/dbraw/zinc/94/13/80/568941380.db2.gz FMOFWVPLCPDUKN-XDHOZWIPSA-N 0 0 445.387 4.948 50 5 IJBARN CC(C)N(CC(F)(F)F)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000036391934 569098200 /nfs/dbraw/zinc/09/82/00/569098200.db2.gz JSEBXIAWSGZKNN-UHFFFAOYSA-N 0 0 441.372 4.629 50 5 IJBARN C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1)c1ccc(Cl)cc1Cl ZINC000009910204 569150430 /nfs/dbraw/zinc/15/04/30/569150430.db2.gz XLAQOBPSWIXIHD-SECBINFHSA-N 0 0 438.296 4.662 50 5 IJBARN Cc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060315 569152477 /nfs/dbraw/zinc/15/24/77/569152477.db2.gz DWQYBGOYPLVMPB-PKTZIBPZSA-N 0 0 439.475 4.876 50 5 IJBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 ZINC000017101502 569173546 /nfs/dbraw/zinc/17/35/46/569173546.db2.gz CXFVNHBYFKCZGL-MOPGFXCFSA-N 0 0 437.525 4.517 50 5 IJBARN CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017163189 569175132 /nfs/dbraw/zinc/17/51/32/569175132.db2.gz MAGZTDOAYGZDEV-UHFFFAOYSA-N 0 0 443.459 4.682 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2 ZINC000002081907 569177272 /nfs/dbraw/zinc/17/72/72/569177272.db2.gz IMZVRABGGAFPTB-QSYFUGGGSA-N 0 0 428.510 5.000 50 5 IJBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000002217118 569196465 /nfs/dbraw/zinc/19/64/65/569196465.db2.gz DWMUCJSIAQJBSV-UHFFFAOYSA-N 0 0 433.493 4.652 50 5 IJBARN CCCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002281818 569263347 /nfs/dbraw/zinc/26/33/47/569263347.db2.gz YZMUNYFVXBUSAV-PGMHBOJBSA-N 0 0 433.464 4.542 50 5 IJBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002285189 569263840 /nfs/dbraw/zinc/26/38/40/569263840.db2.gz AKOOAYCYXYIVRK-UHFFFAOYSA-N 0 0 427.508 4.655 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002298135 569268386 /nfs/dbraw/zinc/26/83/86/569268386.db2.gz DQRUZZNRZHPCKW-UHFFFAOYSA-N 0 0 441.535 4.932 50 5 IJBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(C)cc2)cc1 ZINC000002364388 569287952 /nfs/dbraw/zinc/28/79/52/569287952.db2.gz HFWWJDCGUYKYSN-UHFFFAOYSA-N 0 0 438.483 4.730 50 5 IJBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2cc(C)cc(C)c2)c3=O)cc1 ZINC000002367599 569288463 /nfs/dbraw/zinc/28/84/63/569288463.db2.gz BMXJXZVLHDMTQA-UHFFFAOYSA-N 0 0 447.498 4.898 50 5 IJBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009306316 569295199 /nfs/dbraw/zinc/29/51/99/569295199.db2.gz KAHBGJOSZNDYSF-IBGZPJMESA-N 0 0 439.541 4.626 50 5 IJBARN COc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Br ZINC000009317669 569295490 /nfs/dbraw/zinc/29/54/90/569295490.db2.gz NNDJQRDUWRTPMK-UHFFFAOYSA-N 0 0 434.271 4.742 50 5 IJBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(CC)c2)c1=O ZINC000002401362 569299670 /nfs/dbraw/zinc/29/96/70/569299670.db2.gz JUNCTYFCWVIZCG-UHFFFAOYSA-N 0 0 441.535 4.581 50 5 IJBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002404613 569299975 /nfs/dbraw/zinc/29/99/75/569299975.db2.gz QSFWQONQPPPXSI-UHFFFAOYSA-N 0 0 448.324 4.765 50 5 IJBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c1=O ZINC000002414231 569301214 /nfs/dbraw/zinc/30/12/14/569301214.db2.gz JBPKCFDACOLRPP-UHFFFAOYSA-N 0 0 431.540 4.612 50 5 IJBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCCOc2ccccc2F)n1 ZINC000013097909 569309795 /nfs/dbraw/zinc/30/97/95/569309795.db2.gz YALSMTIJWFEAIQ-UHFFFAOYSA-N 0 0 434.470 4.886 50 5 IJBARN CC(C)(C)NS(=O)(=O)c1ccc(SCc2c(F)cccc2Cl)c([N+](=O)[O-])c1 ZINC000013140745 569311536 /nfs/dbraw/zinc/31/15/36/569311536.db2.gz JXTBAEDNAZPKGX-UHFFFAOYSA-N 0 0 432.926 4.756 50 5 IJBARN COc1ccccc1-n1cc(-c2ccc(Cl)cc2)nc1Sc1c([N+](=O)[O-])ncn1C ZINC000013138618 569311556 /nfs/dbraw/zinc/31/15/56/569311556.db2.gz RAPFDLSPOIWVSV-UHFFFAOYSA-N 0 0 441.900 4.994 50 5 IJBARN COc1cc(OC)c(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000079189242 569327912 /nfs/dbraw/zinc/32/79/12/569327912.db2.gz KZJXKUWRDTZGKO-UHFFFAOYSA-N 0 0 449.463 4.603 50 5 biogenic IJBARN COc1ccc([C@@H](CC(=O)c2ccc(F)cc2)Cc2onc(C)c2[N+](=O)[O-])cc1OC ZINC000019872729 569331148 /nfs/dbraw/zinc/33/11/48/569331148.db2.gz IWFUIFPWIGJWNQ-INIZCTEOSA-N 0 0 428.416 4.647 50 5 IJBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccc1 ZINC000095682013 569375000 /nfs/dbraw/zinc/37/50/00/569375000.db2.gz PTLJHQKGVXRBRF-UHFFFAOYSA-N 0 0 434.320 4.889 50 5 IJBARN CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Nc1ccc(F)cc1F ZINC000096276042 569388428 /nfs/dbraw/zinc/38/84/28/569388428.db2.gz UGWWINDLJHMCOA-UHFFFAOYSA-N 0 0 445.426 4.800 50 5 IJBARN O=C(CCc1ccccc1)N[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000096277794 569388888 /nfs/dbraw/zinc/38/88/88/569388888.db2.gz HMUXUVWDYKYUIS-JOCHJYFZSA-N 0 0 442.475 4.678 50 5 IJBARN O=C(c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096278093 569388980 /nfs/dbraw/zinc/38/89/80/569388980.db2.gz WJGXXMHFAFJLAM-UHFFFAOYSA-N 0 0 442.475 4.572 50 5 IJBARN Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000002506203 569405874 /nfs/dbraw/zinc/40/58/74/569405874.db2.gz DZCMTKSNSCHBMZ-UHFFFAOYSA-N 0 0 434.408 4.624 50 5 IJBARN Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1C[C@@H]1CCCO1 ZINC000002620399 569410890 /nfs/dbraw/zinc/41/08/90/569410890.db2.gz QGVQIDPLUGPHON-HNNXBMFYSA-N 0 0 431.539 4.777 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002749135 569420059 /nfs/dbraw/zinc/42/00/59/569420059.db2.gz PIFOUEYTYFONCF-QHCPKHFHSA-N 0 0 442.431 4.772 50 5 IJBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1 ZINC000002754130 569420407 /nfs/dbraw/zinc/42/04/07/569420407.db2.gz ZNXZPROGBHXQJC-JTQLQIEISA-N 0 0 435.933 4.812 50 5 IJBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)c1ccccc1 ZINC000002836287 569423070 /nfs/dbraw/zinc/42/30/70/569423070.db2.gz CLOQEJBTWYMJNT-UHFFFAOYSA-N 0 0 430.489 4.877 50 5 IJBARN Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915207 569425174 /nfs/dbraw/zinc/42/51/74/569425174.db2.gz YPBBPGWKPLATIX-DNQXCXABSA-N 0 0 437.459 4.707 50 5 IJBARN O=C1[C@@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N12 ZINC000002964409 569432840 /nfs/dbraw/zinc/43/28/40/569432840.db2.gz RAOVEQVQRDROHD-OAQYLSRUSA-N 0 0 442.500 4.729 50 5 IJBARN O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003192773 569441509 /nfs/dbraw/zinc/44/15/09/569441509.db2.gz WTPMMQQVKKTUBU-BOPFTXTBSA-N 0 0 439.221 4.962 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc21 ZINC000003241897 569442638 /nfs/dbraw/zinc/44/26/38/569442638.db2.gz PWDDGXPYARLLSF-UHFFFAOYSA-N 0 0 430.416 4.705 50 5 IJBARN O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1csc([N+](=O)[O-])c1 ZINC000057996825 569444391 /nfs/dbraw/zinc/44/43/91/569444391.db2.gz WYDJHASZQNDRTD-UHFFFAOYSA-N 0 0 425.344 4.773 50 5 IJBARN C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003322806 569446026 /nfs/dbraw/zinc/44/60/26/569446026.db2.gz UPROBGVUTAAOGS-INIZCTEOSA-N 0 0 441.443 4.994 50 5 IJBARN Cc1ccc(C(=O)CSc2nc3ccccc3c3nc(=O)c(-c4ccccc4)nn23)cc1 ZINC000058159432 569449100 /nfs/dbraw/zinc/44/91/00/569449100.db2.gz CDLJWEJZTGOFMG-UHFFFAOYSA-N 0 0 438.512 4.588 50 5 IJBARN CCOc1ccccc1OCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003406510 569449962 /nfs/dbraw/zinc/44/99/62/569449962.db2.gz YJWAFEIJRTYSMN-UHFFFAOYSA-N 0 0 427.482 4.915 50 5 IJBARN CCN(c1cccc(C)c1)[C@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003626198 569455188 /nfs/dbraw/zinc/45/51/88/569455188.db2.gz PXQMRTAHVVGGOA-QHCPKHFHSA-N 0 0 439.512 4.648 50 5 IJBARN CC(C)c1ccc(-c2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1 ZINC000031487199 569456577 /nfs/dbraw/zinc/45/65/77/569456577.db2.gz PRLRVJGZINSFET-UHFFFAOYSA-N 0 0 436.537 4.804 50 5 IJBARN C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008453332 569464968 /nfs/dbraw/zinc/46/49/68/569464968.db2.gz ZIBVJAULSWTVGC-SECBINFHSA-N 0 0 444.079 4.526 50 5 IJBARN Cc1sc2c(c1C)C(=O)N[C@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc1)N2 ZINC000008721971 569471750 /nfs/dbraw/zinc/47/17/50/569471750.db2.gz QQYOVIMJNQNOTA-IBGZPJMESA-N 0 0 437.477 4.655 50 5 IJBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCS[C@H]1c1ccc2c3c(cccc31)CC2 ZINC000008834481 569477891 /nfs/dbraw/zinc/47/78/91/569477891.db2.gz CJRLJNCTPTWBNT-QFIPXVFZSA-N 0 0 435.461 4.643 50 5 IJBARN O=c1nc2n(c3sc4c(c31)CCCC4)[C@@H](CSc1ccc([N+](=O)[O-])cc1)CS2 ZINC000008844780 569478670 /nfs/dbraw/zinc/47/86/70/569478670.db2.gz AEBGOHOTHZBCCO-LBPRGKRZSA-N 0 0 431.564 4.684 50 5 IJBARN CCC(=O)Oc1cn(Cc2ccc(OC)cc2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871205 569480720 /nfs/dbraw/zinc/48/07/20/569480720.db2.gz SSAWUSJOPFMBET-UHFFFAOYSA-N 0 0 428.492 4.772 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009016109 569496774 /nfs/dbraw/zinc/49/67/74/569496774.db2.gz YPEULVNYBQAOGW-FQEVSTJZSA-N 0 0 447.834 4.808 50 5 IJBARN C[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009166854 569508957 /nfs/dbraw/zinc/50/89/57/569508957.db2.gz GUSINYJEBAONKL-GFCCVEGCSA-N 0 0 437.433 4.649 50 5 IJBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(Cc1ccco1)C3=O ZINC000009357694 569525633 /nfs/dbraw/zinc/52/56/33/569525633.db2.gz RXNMHFAUGOJPNU-NRFANRHFSA-N 0 0 430.416 4.656 50 5 IJBARN CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1 ZINC000009404456 569529652 /nfs/dbraw/zinc/52/96/52/569529652.db2.gz HJALVNYEBIMTDV-UHFFFAOYSA-N 0 0 438.509 4.959 50 5 IJBARN Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009428258 569533464 /nfs/dbraw/zinc/53/34/64/569533464.db2.gz CVSYJMWDIBFUBJ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN CC[C@H](Sc1nc2ccccc2c2nc3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009529498 569544894 /nfs/dbraw/zinc/54/48/94/569544894.db2.gz AGLTZCHNFTUZII-NRFANRHFSA-N 0 0 427.533 4.618 50 5 IJBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(C(C)=O)c2)c([N+](=O)[O-])c1 ZINC000009595499 569550779 /nfs/dbraw/zinc/55/07/79/569550779.db2.gz BPPQSWSZPQZURR-UHFFFAOYSA-N 0 0 440.477 4.805 50 5 IJBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000009665873 569557615 /nfs/dbraw/zinc/55/76/15/569557615.db2.gz HFOIIBQAIYAKOT-UHFFFAOYSA-N 0 0 437.296 4.692 50 5 IJBARN CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000009720912 569563296 /nfs/dbraw/zinc/56/32/96/569563296.db2.gz GSUXEPBITOEHAI-UHFFFAOYSA-N 0 0 447.944 4.818 50 5 IJBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2c(cccc2F)s1 ZINC000009829716 569570144 /nfs/dbraw/zinc/57/01/44/569570144.db2.gz RIMGLSWFDVVYET-FLIBITNWSA-N 0 0 434.452 4.985 50 5 IJBARN Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1C ZINC000009282600 132312337 /nfs/dbraw/zinc/31/23/37/132312337.db2.gz ZTJQUIQKTIISSX-UHFFFAOYSA-N 0 0 432.528 4.787 50 5 IJBARN CC(=O)N1N=C(COc2ccc(Cl)cc2Cl)O[C@]1(C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000021091525 519638373 /nfs/dbraw/zinc/63/83/73/519638373.db2.gz WJOQVTCIKQPZFC-LJQANCHMSA-N 0 0 438.267 4.654 50 5 IJBARN CCOc1ccc(CN(CC)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC ZINC000012521610 520964149 /nfs/dbraw/zinc/96/41/49/520964149.db2.gz IFAFLLLFWOIUCK-UHFFFAOYSA-N 0 0 444.531 4.611 50 5 IJBARN CCN(Cc1ccccc1)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000020740458 521376438 /nfs/dbraw/zinc/37/64/38/521376438.db2.gz JFVMSUFCMAMXCN-NRFANRHFSA-N 0 0 429.476 4.668 50 5 IJBARN CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012321921 521620355 /nfs/dbraw/zinc/62/03/55/521620355.db2.gz OAPPNENKHDAKQA-UHFFFAOYSA-N 0 0 441.509 4.508 50 5 IJBARN CCc1cccc2c([C@H](CC(=O)NCc3ccncc3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000036000347 521795910 /nfs/dbraw/zinc/79/59/10/521795910.db2.gz XMKWFFYVBRRMSN-JOCHJYFZSA-N 0 0 428.492 4.872 50 5 IJBARN CCc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)sc2c1 ZINC000013146035 524060215 /nfs/dbraw/zinc/06/02/15/524060215.db2.gz MMZMLKUEZVGMOL-UHFFFAOYSA-N 0 0 435.509 4.881 50 5 IJBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccccc1C ZINC000012591336 524301935 /nfs/dbraw/zinc/30/19/35/524301935.db2.gz RKAGGRHJGJCNBW-UHFFFAOYSA-N 0 0 448.504 4.982 50 5 IJBARN Cc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1C ZINC000021117393 524924106 /nfs/dbraw/zinc/92/41/06/524924106.db2.gz DWMHEEJQPYOUIX-UHFFFAOYSA-N 0 0 437.477 4.547 50 5 IJBARN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2nc(-c3ccc(F)cc3)cs2)n1 ZINC000012442016 525252735 /nfs/dbraw/zinc/25/27/35/525252735.db2.gz NZYVAAQYIYMRKD-UHFFFAOYSA-N 0 0 437.456 4.912 50 5 IJBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 ZINC000016050543 525469598 /nfs/dbraw/zinc/46/95/98/525469598.db2.gz KMMFHDIIQDLGNN-UHFFFAOYSA-N 0 0 430.416 4.938 50 5 IJBARN Cc1cc(Br)ccc1NC(=O)COc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000012522146 526170704 /nfs/dbraw/zinc/17/07/04/526170704.db2.gz QSTZRLPOVKFPEA-UHFFFAOYSA-N 0 0 437.293 4.770 50 5 IJBARN Cc1ccc(C(=O)N[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000016447606 526208559 /nfs/dbraw/zinc/20/85/59/526208559.db2.gz UBIXXSXJDJGSMJ-NRFANRHFSA-N 0 0 438.867 4.771 50 5 IJBARN Cn1c(C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)nc2ccccc21 ZINC000012628946 527066293 /nfs/dbraw/zinc/06/62/93/527066293.db2.gz OVEQJWTVHIXKQO-HXUWFJFHSA-N 0 0 434.883 4.849 50 5 IJBARN O=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000035707242 527221717 /nfs/dbraw/zinc/22/17/17/527221717.db2.gz SZMXMRIYYGMLMT-UHFFFAOYSA-N 0 0 436.512 4.510 50 5 IJBARN O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000012651531 527263094 /nfs/dbraw/zinc/26/30/94/527263094.db2.gz LUIJMGBCLBZMCO-UHFFFAOYSA-N 0 0 427.844 4.597 50 5 IJBARN O=C(Nc1cccc(OCc2ccccn2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000033181749 527368578 /nfs/dbraw/zinc/36/85/78/527368578.db2.gz BBOPCJYWXOSODU-UHFFFAOYSA-N 0 0 432.480 4.811 50 5 IJBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)Nc1ccccc1SC(F)F ZINC000012044362 527605877 /nfs/dbraw/zinc/60/58/77/527605877.db2.gz KUJNJEHQSCXMAX-SOFGYWHQSA-N 0 0 442.827 4.758 50 5 IJBARN COc1ccc2c(c1)oc1nc(-c3ccc([N+](=O)[O-])cc3)n3c4ccccc4nc3c1c2=O ZINC000009002143 556240000 /nfs/dbraw/zinc/24/00/00/556240000.db2.gz ALZIOQZBSPOSTJ-UHFFFAOYSA-N 0 0 438.399 4.726 50 5 IJBARN COc1ccccc1CN(Cc1cccs1)C(=O)CCOc1ccc([N+](=O)[O-])cc1 ZINC000032818898 556393784 /nfs/dbraw/zinc/39/37/84/556393784.db2.gz OPEONBHYTGHQLC-UHFFFAOYSA-N 0 0 426.494 4.663 50 5 IJBARN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013576608 556526492 /nfs/dbraw/zinc/52/64/92/556526492.db2.gz ZYEMZDIVVZOFEQ-INIZCTEOSA-N 0 0 441.480 4.559 50 5 IJBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(F)ccc1OCC(F)(F)F ZINC000032906151 556551885 /nfs/dbraw/zinc/55/18/85/556551885.db2.gz PPDBGXDHJRYKCG-UHFFFAOYSA-N 0 0 444.384 4.874 50 5 IJBARN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016448242 556608528 /nfs/dbraw/zinc/60/85/28/556608528.db2.gz AKUUQXNKUBUNQC-UHFFFAOYSA-N 0 0 434.688 4.690 50 5 IJBARN COc1cccc(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000011758405 556652654 /nfs/dbraw/zinc/65/26/54/556652654.db2.gz VLIXYIBISICFCB-UHFFFAOYSA-N 0 0 431.404 4.854 50 5 IJBARN Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000055402555 556741193 /nfs/dbraw/zinc/74/11/93/556741193.db2.gz PTVHXLCIZXJROP-IBGZPJMESA-N 0 0 425.481 4.709 50 5 IJBARN Cc1nnc2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccc(Cl)c(C)c3)c(N)c1-2 ZINC000004654587 556857612 /nfs/dbraw/zinc/85/76/12/556857612.db2.gz ZTEYRXMANUAJHA-UHFFFAOYSA-N 0 0 440.916 4.699 50 5 IJBARN COc1ccc(CCN2COc3c(C)c4oc(=O)c5ccccc5c4cc3C2)cc1OC ZINC000019890947 556939470 /nfs/dbraw/zinc/93/94/70/556939470.db2.gz PIZBITNPJQTWDW-UHFFFAOYSA-N 0 0 431.488 4.666 50 5 biogenic IJBARN Cc1ccc(C)c(C(=O)c2cn(Cc3ccc([N+](=O)[O-])cc3)c3nc(C)ccc3c2=O)c1 ZINC000046053777 557027013 /nfs/dbraw/zinc/02/70/13/557027013.db2.gz SHHBFELZLZPRHL-UHFFFAOYSA-N 0 0 427.460 4.509 50 5 IJBARN CCOC(=O)c1cc(Br)cc(F)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000072275404 557027396 /nfs/dbraw/zinc/02/73/96/557027396.db2.gz UPHLASBCYMMLHR-UHFFFAOYSA-N 0 0 445.628 4.579 50 5 IJBARN CCCOc1ccc2ccccc2c1CN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000017281627 557044610 /nfs/dbraw/zinc/04/46/10/557044610.db2.gz KNHLEQDYTQIMNM-UHFFFAOYSA-N 0 0 428.510 4.577 50 5 IJBARN Cc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000033324983 557106907 /nfs/dbraw/zinc/10/69/07/557106907.db2.gz BWHBBXWEAYTQEU-UHFFFAOYSA-N 0 0 430.420 4.638 50 5 IJBARN COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC ZINC000017949732 557130258 /nfs/dbraw/zinc/13/02/58/557130258.db2.gz PZUSKQAPZIFDNZ-UHFFFAOYSA-N 0 0 447.447 4.954 50 5 IJBARN COC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000000669090 557130469 /nfs/dbraw/zinc/13/04/69/557130469.db2.gz KGNAFJBVOKUESF-CYBMUJFWSA-N 0 0 446.525 4.611 50 5 IJBARN Cc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C(C)C)cc1Br ZINC000000674710 557132611 /nfs/dbraw/zinc/13/26/11/557132611.db2.gz LHZUNXPCVOOLSL-UHFFFAOYSA-N 0 0 425.254 4.946 50 5 IJBARN O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000000706432 557140304 /nfs/dbraw/zinc/14/03/04/557140304.db2.gz JYERYIXEYYAAGL-UHFFFAOYSA-N 0 0 436.533 4.905 50 5 IJBARN COc1cc([C@H](C[N+](=O)[O-])c2c3ccccc3n(O)c2-c2ccccc2)cc(OC)c1OC ZINC000000723809 557151270 /nfs/dbraw/zinc/15/12/70/557151270.db2.gz ZHMGZZYVGVWYCP-IBGZPJMESA-N 0 0 448.475 4.980 50 5 IJBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N[C@H](C)CCc2ccccc2)cc1 ZINC000014128675 557309010 /nfs/dbraw/zinc/30/90/10/557309010.db2.gz CVLRVJKOAOJCNU-GOSISDBHSA-N 0 0 434.492 4.787 50 5 IJBARN O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC([C@@H](O)c2ccccc2)CC1 ZINC000023384809 557352178 /nfs/dbraw/zinc/35/21/78/557352178.db2.gz RHEIFBUQCCRRNV-DEOSSOPVSA-N 0 0 431.492 4.924 50 5 IJBARN COc1ccc(NC2=C[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100331027 557400153 /nfs/dbraw/zinc/40/01/53/557400153.db2.gz KCERKWZRCYBBQU-HSZRJFAPSA-N 0 0 431.448 4.696 50 5 IJBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 ZINC000004016006 562940826 /nfs/dbraw/zinc/94/08/26/562940826.db2.gz LWDDOUINTHHAAH-IBGZPJMESA-N 0 0 446.257 4.795 50 5 IJBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)Nc2nc3ccccc3n21 ZINC000013124556 562984819 /nfs/dbraw/zinc/98/48/19/562984819.db2.gz WPGNVRCXQYUTIU-JOCHJYFZSA-N 0 0 425.448 4.981 50 5 IJBARN C[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(-c2ccccc2)cc1 ZINC000015020004 568628295 /nfs/dbraw/zinc/62/82/95/568628295.db2.gz VJBNZFPDVDQLAI-KRWDZBQOSA-N 0 0 445.475 4.827 50 5 IJBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3cccc(C)c3)cc12 ZINC000001100687 568659133 /nfs/dbraw/zinc/65/91/33/568659133.db2.gz YASRGOYCAZAEJD-UHFFFAOYSA-N 0 0 429.432 4.626 50 5 IJBARN COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001112270 568659276 /nfs/dbraw/zinc/65/92/76/568659276.db2.gz GLCZQNMPUBXOES-UHFFFAOYSA-N 0 0 444.447 4.717 50 5 IJBARN CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 ZINC000001139972 568662083 /nfs/dbraw/zinc/66/20/83/568662083.db2.gz ZOZQZVVNBNVCGN-GCJKJVERSA-N 0 0 429.856 4.721 50 5 IJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 ZINC000001162923 568664236 /nfs/dbraw/zinc/66/42/36/568664236.db2.gz BROHXNXAFWDWPG-UHFFFAOYSA-N 0 0 448.442 4.914 50 5 IJBARN Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1 ZINC000001172999 568732395 /nfs/dbraw/zinc/73/23/95/568732395.db2.gz SOUSKPKOODXQSR-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000001173210 568732404 /nfs/dbraw/zinc/73/24/04/568732404.db2.gz WXHQZTDNYQFNQS-UHFFFAOYSA-N 0 0 432.461 4.838 50 5 IJBARN Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001174747 568732686 /nfs/dbraw/zinc/73/26/86/568732686.db2.gz ZWMJMENMNAPIKA-UHFFFAOYSA-N 0 0 431.477 4.573 50 5 IJBARN O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000001200365 568736828 /nfs/dbraw/zinc/73/68/28/568736828.db2.gz KVDTUXDYFGIGDW-UHFFFAOYSA-N 0 0 435.911 4.796 50 5 IJBARN C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667949 568799733 /nfs/dbraw/zinc/79/97/33/568799733.db2.gz BNKCONGRNDDQDW-CYBMUJFWSA-N 0 0 448.310 4.835 50 5 IJBARN CC(C)CCOc1cccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2Br)c1 ZINC000001473172 568822378 /nfs/dbraw/zinc/82/23/78/568822378.db2.gz DWVVXCKJUVNMAV-UHFFFAOYSA-N 0 0 437.290 4.800 50 5 IJBARN CCOc1ccc2nc3sc(C(=O)Nc4ccc(OC)cc4[N+](=O)[O-])c(N)c3cc2c1 ZINC000006134270 568845091 /nfs/dbraw/zinc/84/50/91/568845091.db2.gz JHTPYBAFYMNHIU-UHFFFAOYSA-N 0 0 438.465 4.600 50 5 IJBARN O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000015978486 568861644 /nfs/dbraw/zinc/86/16/44/568861644.db2.gz AROOVHOZXCWHDT-ZDLGFXPLSA-N 0 0 449.350 4.779 50 5 IJBARN Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)[C@H](F)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000006245486 568880872 /nfs/dbraw/zinc/88/08/72/568880872.db2.gz CGTBJXCDRBCMFT-CQSZACIVSA-N 0 0 442.337 4.914 50 5 IJBARN O=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000001794511 568908135 /nfs/dbraw/zinc/90/81/35/568908135.db2.gz JXWDUIFWLNAFMG-UHFFFAOYSA-N 0 0 435.767 4.906 50 5 IJBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001909365 568919846 /nfs/dbraw/zinc/91/98/46/568919846.db2.gz AMPIOFUSBWBRBL-UHFFFAOYSA-N 0 0 425.784 4.640 50 5 IJBARN O=C(Oc1ccccc1/C=C1\N=C(c2ccccc2Cl)OC1=O)c1ccc([N+](=O)[O-])cc1 ZINC000002052039 568940413 /nfs/dbraw/zinc/94/04/13/568940413.db2.gz DXGWQWYXSUCUDO-UYRXBGFRSA-N 0 0 448.818 4.812 50 5 IJBARN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010059801 569152296 /nfs/dbraw/zinc/15/22/96/569152296.db2.gz NJKYZRSTXAXTIQ-GOTSBHOMSA-N 0 0 439.475 4.876 50 5 IJBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Nc1ccc(F)c(Cl)c1 ZINC000089769889 569162500 /nfs/dbraw/zinc/16/25/00/569162500.db2.gz NBNAOLDAFOLUMT-UHFFFAOYSA-N 0 0 427.885 4.696 50 5 IJBARN COc1ccc(C(=O)N(c2ccccc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000037559877 569200855 /nfs/dbraw/zinc/20/08/55/569200855.db2.gz COXLCWXEOPAFDV-UHFFFAOYSA-N 0 0 445.519 4.915 50 5 IJBARN O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1 ZINC000027475012 569214170 /nfs/dbraw/zinc/21/41/70/569214170.db2.gz REBZZEDLLSTDTN-UHFFFAOYSA-N 0 0 446.150 4.597 50 5 IJBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(C2CCCC2)c3=O)cc1 ZINC000002253427 569216595 /nfs/dbraw/zinc/21/65/95/569216595.db2.gz UQJCIEGVWWQSCG-UHFFFAOYSA-N 0 0 439.519 4.661 50 5 IJBARN O=C(Nc1cccc(F)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522216 569253701 /nfs/dbraw/zinc/25/37/01/569253701.db2.gz FMYVQXGUAPGECM-JAIQZWGSSA-N 0 0 439.830 4.797 50 5 IJBARN O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1N=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 ZINC000253430476 569267781 /nfs/dbraw/zinc/26/77/81/569267781.db2.gz WLCBQYMAOJIWGQ-QGZVFWFLSA-N 0 0 440.799 4.741 50 5 IJBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002298030 569268381 /nfs/dbraw/zinc/26/83/81/569268381.db2.gz OKWYQXKZKGYTBS-UHFFFAOYSA-N 0 0 427.508 4.873 50 5 IJBARN COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017968075 569282935 /nfs/dbraw/zinc/28/29/35/569282935.db2.gz JELHJEVKKOPHBL-UHFFFAOYSA-N 0 0 446.415 4.598 50 5 IJBARN CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000008853771 569291150 /nfs/dbraw/zinc/29/11/50/569291150.db2.gz ORLTUQWIKCWLNO-LQDNNDEMSA-N 0 0 444.874 4.819 50 5 IJBARN O=C(Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(Cl)cc1Cl ZINC000008838310 569291174 /nfs/dbraw/zinc/29/11/74/569291174.db2.gz KMIQOMCOZHBZDH-UHFFFAOYSA-N 0 0 440.268 4.976 50 5 IJBARN COc1ccc(-c2cnn3c2ncc(-n2nc(C)cc2C)c3-c2cccc([N+](=O)[O-])c2)cc1 ZINC000008873582 569291850 /nfs/dbraw/zinc/29/18/50/569291850.db2.gz GJRGOTLCECFAPJ-UHFFFAOYSA-N 0 0 440.463 4.783 50 5 IJBARN CC1=Nc2nc3ccccc3n2[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OC(C)C ZINC000009289248 569295097 /nfs/dbraw/zinc/29/50/97/569295097.db2.gz IAYJICHGIWOWDZ-IBGZPJMESA-N 0 0 426.860 4.838 50 5 IJBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009489266 569296715 /nfs/dbraw/zinc/29/67/15/569296715.db2.gz WAUFYERFGGBLOA-PGAZUGQPSA-N 0 0 438.483 4.864 50 5 IJBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009489267 569296833 /nfs/dbraw/zinc/29/68/33/569296833.db2.gz WAUFYERFGGBLOA-AYIBLLACSA-N 0 0 438.483 4.864 50 5 IJBARN O=C(CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(Br)cc1 ZINC000009971531 569298716 /nfs/dbraw/zinc/29/87/16/569298716.db2.gz HVNMMHJPRMMMOE-UHFFFAOYSA-N 0 0 449.286 4.528 50 5 IJBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(CCC(C)C)c2=O ZINC000002425453 569302534 /nfs/dbraw/zinc/30/25/34/569302534.db2.gz KVBYKQWAYVPSDS-UHFFFAOYSA-N 0 0 441.535 4.706 50 5 IJBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccccc2OC)c1=O ZINC000002431314 569303319 /nfs/dbraw/zinc/30/33/19/569303319.db2.gz ZTCHOBWFJXSSOI-UHFFFAOYSA-N 0 0 427.508 4.873 50 5 IJBARN CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1 ZINC000002448380 569304172 /nfs/dbraw/zinc/30/41/72/569304172.db2.gz XFJNAIHGSHQRLA-UHFFFAOYSA-N 0 0 433.493 4.929 50 5 IJBARN COc1ccc(C(=O)OCC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)cc1[N+](=O)[O-] ZINC000013004717 569306111 /nfs/dbraw/zinc/30/61/11/569306111.db2.gz IRINJLJZHRGBFN-UHFFFAOYSA-N 0 0 440.496 4.952 50 5 IJBARN CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc([N+](=O)[O-])s3)ccc21 ZINC000013133663 569311273 /nfs/dbraw/zinc/31/12/73/569311273.db2.gz DBNAVFKVMODCHZ-ZDUSSCGKSA-N 0 0 437.477 4.968 50 5 IJBARN CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)c(C)ccc1[N+](=O)[O-] ZINC000013138090 569311569 /nfs/dbraw/zinc/31/15/69/569311569.db2.gz DKGWULSBJIYOKK-UHFFFAOYSA-N 0 0 439.541 4.535 50 5 IJBARN Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1 ZINC000013304919 569312762 /nfs/dbraw/zinc/31/27/62/569312762.db2.gz AWXPTSZOCLLILH-UHFFFAOYSA-N 0 0 445.884 4.610 50 5 IJBARN Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000019642701 569324875 /nfs/dbraw/zinc/32/48/75/569324875.db2.gz KUKGNJWVSMMJIL-UHFFFAOYSA-N 0 0 445.262 4.564 50 5 IJBARN O=C1c2n[nH]c(-c3ccc(Cl)cc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000020076485 569333834 /nfs/dbraw/zinc/33/38/34/569333834.db2.gz RSPOJGKSHGYSHV-OAQYLSRUSA-N 0 0 431.839 4.783 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1SC1CCCC1)N1CCO[C@@H](c2cccc(F)c2)C1 ZINC000095449291 569367615 /nfs/dbraw/zinc/36/76/15/569367615.db2.gz JJUUJDRSCGXDOG-HXUWFJFHSA-N 0 0 430.501 4.982 50 5 IJBARN O=C(c1cc([N+](=O)[O-])ccc1SC1CCCC1)N1CCO[C@H](c2cccc(F)c2)C1 ZINC000095449290 569367627 /nfs/dbraw/zinc/36/76/27/569367627.db2.gz JJUUJDRSCGXDOG-FQEVSTJZSA-N 0 0 430.501 4.982 50 5 IJBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1Nc1cccc(Cl)c1 ZINC000095470753 569371681 /nfs/dbraw/zinc/37/16/81/569371681.db2.gz QNZYQUJBDHDJRS-UHFFFAOYSA-N 0 0 446.644 4.787 50 5 IJBARN Cc1cccc(C)c1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470825 569371824 /nfs/dbraw/zinc/37/18/24/569371824.db2.gz IYKLEPWNZGOEGZ-UHFFFAOYSA-N 0 0 425.238 4.928 50 5 IJBARN CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096278630 569389100 /nfs/dbraw/zinc/38/91/00/569389100.db2.gz DASIZJPNHSWUGG-UHFFFAOYSA-N 0 0 428.876 4.783 50 5 IJBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@H](c3ncc[nH]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000225814730 569409090 /nfs/dbraw/zinc/40/90/90/569409090.db2.gz SPZLKWHFBOIQPV-FQEVSTJZSA-N 0 0 443.529 4.545 50 5 IJBARN COc1ccc([C@@H](c2c[nH]c3ccccc32)N(C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028288755 569409584 /nfs/dbraw/zinc/40/95/84/569409584.db2.gz UDBVNEVBIKYPBL-VWLOTQADSA-N 0 0 445.475 4.712 50 5 IJBARN CCCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](C)C2 ZINC000002738725 569419266 /nfs/dbraw/zinc/41/92/66/569419266.db2.gz HQKKPGUGTYHTHC-DPQIITEBSA-N 0 0 428.510 5.000 50 5 IJBARN CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002842823 569423293 /nfs/dbraw/zinc/42/32/93/569423293.db2.gz WIXFXXJIEFNCEC-UHFFFAOYSA-N 0 0 430.511 4.674 50 5 IJBARN Cn1c(=O)c2c3c(sc2nc1Sc1nc2ccc([N+](=O)[O-])cc2s1)CCCC3 ZINC000002909188 569424561 /nfs/dbraw/zinc/42/45/61/569424561.db2.gz MSSPIAHOPKIXKL-UHFFFAOYSA-N 0 0 430.536 4.543 50 5 IJBARN COc1ccc(Cn2c(=O)c3sccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002908652 569424600 /nfs/dbraw/zinc/42/46/00/569424600.db2.gz BXDSLYGECCAGLH-UHFFFAOYSA-N 0 0 439.518 4.715 50 5 IJBARN COc1ccc(-c2nc(CN3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)cs2)cc1 ZINC000057352225 569431346 /nfs/dbraw/zinc/43/13/46/569431346.db2.gz PZEFOBIZZSIMBV-UHFFFAOYSA-N 0 0 444.944 4.703 50 5 IJBARN O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000057364131 569432178 /nfs/dbraw/zinc/43/21/78/569432178.db2.gz LXVOYXGPMQGVHD-UHFFFAOYSA-N 0 0 440.297 4.675 50 5 IJBARN O=C1[C@@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N12 ZINC000002964405 569432849 /nfs/dbraw/zinc/43/28/49/569432849.db2.gz CUEZYTFSQWHIHW-OAQYLSRUSA-N 0 0 442.500 4.729 50 5 IJBARN CCOCCCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021407 569435939 /nfs/dbraw/zinc/43/59/39/569435939.db2.gz PRBXHVFUKFTOLI-UHFFFAOYSA-N 0 0 439.331 4.665 50 5 IJBARN CC(C)c1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccn2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003132360 569440671 /nfs/dbraw/zinc/44/06/71/569440671.db2.gz AMCLPPDMIOIJJN-HSZRJFAPSA-N 0 0 438.505 4.901 50 5 IJBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003304281 569445161 /nfs/dbraw/zinc/44/51/61/569445161.db2.gz FBMRNDMBXQOEKT-UHFFFAOYSA-N 0 0 437.157 4.716 50 5 IJBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004091554 569458890 /nfs/dbraw/zinc/45/88/90/569458890.db2.gz VEGDOOJKBWKRER-GOSISDBHSA-N 0 0 448.498 4.869 50 5 IJBARN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c([N+](=O)[O-])c1 ZINC000004290378 569461806 /nfs/dbraw/zinc/46/18/06/569461806.db2.gz WBFUPLHLHDKRCR-UKTHLTGXSA-N 0 0 434.448 4.843 50 5 IJBARN C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCCc1c[nH]c2ccccc12 ZINC000008790851 569476087 /nfs/dbraw/zinc/47/60/87/569476087.db2.gz GIOYKNPTIPKEMU-MRXNPFEDSA-N 0 0 426.472 4.554 50 5 biogenic IJBARN CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc1-c1ccccc1 ZINC000008872044 569480860 /nfs/dbraw/zinc/48/08/60/569480860.db2.gz DAOPJGUIADHKSX-UHFFFAOYSA-N 0 0 431.857 4.801 50 5 IJBARN CCN(CC(=O)Nc1ccccc1OC)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000068838053 569482065 /nfs/dbraw/zinc/48/20/65/569482065.db2.gz CASYEKWONZCVTK-UHFFFAOYSA-N 0 0 431.798 4.741 50 5 IJBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009019333 569496927 /nfs/dbraw/zinc/49/69/27/569496927.db2.gz MRPAJQGRCHYRHK-SFHVURJKSA-N 0 0 440.799 4.741 50 5 IJBARN Cc1ccc2cc(CN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3C)c(=O)[nH]c2c1 ZINC000009076003 569500244 /nfs/dbraw/zinc/50/02/44/569500244.db2.gz YEOKYGNUEDNBGQ-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccccc2)cc1OC ZINC000009085978 569500650 /nfs/dbraw/zinc/50/06/50/569500650.db2.gz YEGNFTUGWCJALS-GBXCKJPGSA-N 0 0 431.448 4.854 50 5 IJBARN Cc1ccnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009111206 569502291 /nfs/dbraw/zinc/50/22/91/569502291.db2.gz DVFDIMXIEJNIFU-QFIPXVFZSA-N 0 0 441.443 4.771 50 5 IJBARN O=C(CSCc1ccccc1)Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1 ZINC000009391019 569528831 /nfs/dbraw/zinc/52/88/31/569528831.db2.gz QFPKHVOXCPBIHF-UHFFFAOYSA-N 0 0 432.552 4.611 50 5 IJBARN Cc1cccc(OCC(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009414301 569532023 /nfs/dbraw/zinc/53/20/23/569532023.db2.gz YGMOXOWOGCQJOG-UHFFFAOYSA-N 0 0 445.431 4.919 50 5 IJBARN Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009428046 569533484 /nfs/dbraw/zinc/53/34/84/569533484.db2.gz MDEAJHOLJAIGBW-UHFFFAOYSA-N 0 0 427.460 4.900 50 5 IJBARN CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000009440883 569535304 /nfs/dbraw/zinc/53/53/04/569535304.db2.gz FFAOUVUAVNLEBU-UHFFFAOYSA-N 0 0 448.806 4.784 50 5 IJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000009553896 569546750 /nfs/dbraw/zinc/54/67/50/569546750.db2.gz KCGNRNQUNPOCII-HSZRJFAPSA-N 0 0 433.489 4.621 50 5 IJBARN Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(C)nc4[N+](=O)[O-])cc3)sc2c1 ZINC000009630684 569553650 /nfs/dbraw/zinc/55/36/50/569553650.db2.gz UJQMUUDRPCFOPR-UHFFFAOYSA-N 0 0 434.477 4.901 50 5 IJBARN O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 ZINC000009754784 569566171 /nfs/dbraw/zinc/56/61/71/569566171.db2.gz FPCGYKRFUCAPRS-INIZCTEOSA-N 0 0 438.509 4.605 50 5 IJBARN CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009906408 569573141 /nfs/dbraw/zinc/57/31/41/569573141.db2.gz JBQIHIHAWCCCDI-UHFFFAOYSA-N 0 0 445.479 4.932 50 5 IJBARN O=C(Nc1cccc2ccccc21)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000078239573 569586637 /nfs/dbraw/zinc/58/66/37/569586637.db2.gz MNHCWHXLXAVGIT-UHFFFAOYSA-N 0 0 448.456 4.768 50 5 IJBARN