smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1 ZINC000409332169 559248020 /nfs/dbraw/zinc/24/80/20/559248020.db2.gz KIBYBAAAJDRCGZ-JXMROGBWSA-N -1 0 422.828 4.623 40 5 HJBBRM O=C([O-])c1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000020145308 526370226 /nfs/dbraw/zinc/37/02/26/526370226.db2.gz UEQCPVPJPRVJMV-JXMROGBWSA-N -1 0 412.785 4.858 40 5 HJBBRM Cc1nnc(S/C(=C/c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])o1 ZINC000408632088 559222431 /nfs/dbraw/zinc/22/24/31/559222431.db2.gz PYTPTNVQGOJNKU-MHWRWJLKSA-N -1 0 415.452 4.655 40 5 HJBBRM Cc1ccc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1[N+](=O)[O-] ZINC000408634093 559222587 /nfs/dbraw/zinc/22/25/87/559222587.db2.gz OWIPHTAKIHIIAA-OQLLNIDSSA-N -1 0 417.830 4.824 40 5 HJBBRM O=C1S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409213023 560695965 /nfs/dbraw/zinc/69/59/65/560695965.db2.gz RXBOEFGHEWUIPH-WLRTZDKTSA-N -1 0 411.222 4.848 40 5 HJBBRM CCCCN1C(=O)c2cccc3c(-c4cccc(C(=O)[O-])c4)c([N+](=O)[O-])cc(c23)C1=O ZINC000408999634 559236952 /nfs/dbraw/zinc/23/69/52/559236952.db2.gz XAZUKIIHQLOIJG-UHFFFAOYSA-N -1 0 418.405 4.509 40 5 HJBBRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000226768636 568823526 /nfs/dbraw/zinc/82/35/26/568823526.db2.gz FALYTCOGMZIEGK-UHFFFAOYSA-N -1 0 404.378 4.813 40 5 HJBBRM CCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000408631186 559222307 /nfs/dbraw/zinc/22/23/07/559222307.db2.gz FTRDRBCSXGIBON-ZSOIEALJSA-N -1 0 421.818 4.671 40 5 HJBBRM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c(C(F)(F)F)c1 ZINC000005395379 560578941 /nfs/dbraw/zinc/57/89/41/560578941.db2.gz WBMOMFSNSVJPNU-UHFFFAOYSA-N -1 0 415.176 4.721 40 5 HJBBRM CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])c1[O-] ZINC000408557930 559218090 /nfs/dbraw/zinc/21/80/90/559218090.db2.gz QQWBSTQAHHZQAH-UHFFFAOYSA-N -1 0 401.644 4.727 40 5 HJBBRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409189777 559244516 /nfs/dbraw/zinc/24/45/16/559244516.db2.gz IQAJVZRCIPRPCK-OQLLNIDSSA-N -1 0 420.830 4.593 40 5 HJBBRM O=C1S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409190429 560689193 /nfs/dbraw/zinc/68/91/93/560689193.db2.gz MZSWRNJEEODKHY-AWNIVKPZSA-N -1 0 411.222 4.848 40 5 HJBBRM Cc1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1[N+](=O)[O-] ZINC000409095145 559240692 /nfs/dbraw/zinc/24/06/92/559240692.db2.gz BOBNQRNALAEYFM-GZTJUZNOSA-N -1 0 423.812 4.914 40 5 HJBBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1[O-] ZINC000409214662 560696580 /nfs/dbraw/zinc/69/65/80/560696580.db2.gz ZIMSZWMPYQGNJO-VIZOYTHASA-N -1 0 420.830 4.593 40 5 HJBBRM O=C([O-])/C=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000226341610 568831864 /nfs/dbraw/zinc/83/18/64/568831864.db2.gz OHRZPKXSCGGQEH-ZZXKWVIFSA-N -1 0 412.623 4.688 40 5 HJBBRM O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1Cl ZINC000007688049 569300461 /nfs/dbraw/zinc/30/04/61/569300461.db2.gz OHIGBHWOELPZES-UHFFFAOYSA-N -1 0 406.876 4.644 40 5 HJBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(C2C3CC4CC(C3)CC2C4)cc1 ZINC000006362294 569331717 /nfs/dbraw/zinc/33/17/17/569331717.db2.gz BSRDTXBBVGMJNL-UHFFFAOYSA-N -1 0 412.511 4.935 40 5 HJBBRM O=S(=O)([O-])c1ccc2c(Br)c3ccccc3c(Br)c2c1 ZINC000002562364 557356566 /nfs/dbraw/zinc/35/65/66/557356566.db2.gz GKVAYKWWVFDEOJ-UHFFFAOYSA-N -1 0 416.090 4.765 40 5 in-vitro HJBBRM Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(C(=O)[O-])c3C)o2)c([N+](=O)[O-])c1 ZINC000020151001 568590413 /nfs/dbraw/zinc/59/04/13/568590413.db2.gz DSFBMYALUBGVLR-DHZHZOJOSA-N -1 0 406.394 4.822 40 5 HJBBRM Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C)c(O)c(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1 ZINC000020151009 568590453 /nfs/dbraw/zinc/59/04/53/568590453.db2.gz SVOAKXZQSTYSCC-VMPITWQZSA-N -1 0 422.393 4.527 40 5 HJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000408630288 559222984 /nfs/dbraw/zinc/22/29/84/559222984.db2.gz RCAHKHIWPMYOET-UHFFFAOYSA-N -1 0 412.511 4.863 40 5 HJBBRM O=C1S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)C(=O)N1c1ccccc1 ZINC000408811819 560644097 /nfs/dbraw/zinc/64/40/97/560644097.db2.gz MXOUOBQBPQZPQF-WQRHYEAKSA-N -1 0 408.391 4.801 40 5 HJBBRM COc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@H]3c4ccccc4C[C@H]32)cc1[N+](=O)[O-] ZINC000408998988 560663494 /nfs/dbraw/zinc/66/34/94/560663494.db2.gz JRYSZGDTLOMUKZ-YSZBQJHXSA-N -1 0 416.433 4.773 40 5 HJBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2c(C)c(C(=O)[O-])c3ccccc32)o1 ZINC000226769060 568823513 /nfs/dbraw/zinc/82/35/13/568823513.db2.gz UZLDBBKADUNYOM-UHFFFAOYSA-N -1 0 420.377 4.513 40 5 HJBBRM O=C([O-])/C(=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1)Sc1nc2ccccc2[nH]1 ZINC000408634136 559222619 /nfs/dbraw/zinc/22/26/19/559222619.db2.gz PONWGSZOESKFDG-CPNJWEJPSA-N -1 0 424.482 4.679 40 5 HJBBRM CCCSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408751073 559226231 /nfs/dbraw/zinc/22/62/31/559226231.db2.gz WCJMEDBNAMFSFP-UHFFFAOYSA-N -1 0 417.468 4.657 40 5 HJBBRM COc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@H]3c4ccccc4C[C@@H]32)cc1[N+](=O)[O-] ZINC000408998983 560663500 /nfs/dbraw/zinc/66/35/00/560663500.db2.gz JRYSZGDTLOMUKZ-NMNUPHIUSA-N -1 0 416.433 4.773 40 5 HJBBRM Cc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)[O-])c(Cl)c3)o2)c([N+](=O)[O-])c1 ZINC000020140581 525747553 /nfs/dbraw/zinc/74/75/53/525747553.db2.gz VEOANPVGZLGIMA-UHFFFAOYSA-N -1 0 400.774 4.767 40 5 HJBBRM CCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408631657 559222338 /nfs/dbraw/zinc/22/23/38/559222338.db2.gz LBFLJJUWDQFCAT-ZSOIEALJSA-N -1 0 421.818 4.671 40 5 HJBBRM O=C([O-])c1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1Cl ZINC000020145324 568590136 /nfs/dbraw/zinc/59/01/36/568590136.db2.gz BAJOAJLDOJCCSP-JXMROGBWSA-N -1 0 412.785 4.858 40 5 HJBBRM O=C([O-])c1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)cc1Cl ZINC000020145082 568590311 /nfs/dbraw/zinc/59/03/11/568590311.db2.gz QCBXWMYTQYDJCK-DUXPYHPUSA-N -1 0 415.616 4.905 40 5 HJBBRM Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc(C(=O)[O-])c1O ZINC000020151047 568590480 /nfs/dbraw/zinc/59/04/80/568590480.db2.gz NCFAUNAUPSPQDA-VMPITWQZSA-N -1 0 422.393 4.527 40 5 HJBBRM CCc1nnc(S/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000214859531 569283923 /nfs/dbraw/zinc/28/39/23/569283923.db2.gz JYHQQKFRKIJIPC-SXGWCWSVSA-N -1 0 415.427 4.635 40 5 HJBBRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409214663 559244548 /nfs/dbraw/zinc/24/45/48/559244548.db2.gz ZJEPGTNLAYGCPK-OVCLIPMQSA-N -1 0 420.830 4.593 40 5 HJBBRM O=C1S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1CCCc1ccccc1 ZINC000409147598 559242437 /nfs/dbraw/zinc/24/24/37/559242437.db2.gz VJNFVLHBOKYHBY-MHWRWJLKSA-N -1 0 418.858 4.623 40 5 HJBBRM Cc1cc([O-])c(C2=Nc3ccccc3N[C@@H](/C=C/c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000227173100 559274308 /nfs/dbraw/zinc/27/43/08/559274308.db2.gz UUTIJNYQTKEXDQ-FSNWXROXSA-N -1 0 417.421 4.580 40 5 HJBBRM Cc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000020151028 568590664 /nfs/dbraw/zinc/59/06/64/568590664.db2.gz YPQHJQPHKZTQNU-JXMROGBWSA-N -1 0 406.394 4.822 40 5 HJBBRM C[C@H]1CCc2c(oc3ccc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc32)C1 ZINC000008765735 571115647 /nfs/dbraw/zinc/11/56/47/571115647.db2.gz OXSHESPNDOSYGO-NSHDSACASA-N -1 0 420.874 4.920 40 5 HJBBRM O=S(=O)([N-]c1ccnc2c3ccccc3ccc12)c1ccc(Br)cc1 ZINC000040384334 527255039 /nfs/dbraw/zinc/25/50/39/527255039.db2.gz DSHMZBBWBAQMLB-UHFFFAOYSA-N -1 0 413.296 4.951 40 5 HJBBRM Cc1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])o1 ZINC000408632087 559222437 /nfs/dbraw/zinc/22/24/37/559222437.db2.gz PUTIRSNHNSXWKJ-MHWRWJLKSA-N -1 0 415.452 4.655 40 5 HJBBRM COc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3c4ccccc4C[C@H]32)cc1[N+](=O)[O-] ZINC000408996102 560662700 /nfs/dbraw/zinc/66/27/00/560662700.db2.gz KXTACCABWGQOOH-QIJUGHKUSA-N -1 0 416.433 4.773 40 5 HJBBRM COc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3c4ccccc4C[C@H]32)cc1[N+](=O)[O-] ZINC000408998980 560663499 /nfs/dbraw/zinc/66/34/99/560663499.db2.gz JRYSZGDTLOMUKZ-LEOXJPRUSA-N -1 0 416.433 4.773 40 5 HJBBRM Cc1cc(C(=O)[O-])ccc1NC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000020151035 568590514 /nfs/dbraw/zinc/59/05/14/568590514.db2.gz ISOHAHIUMRGBNO-UXBLZVDNSA-N -1 0 406.394 4.822 40 5 HJBBRM COc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000020150999 523768027 /nfs/dbraw/zinc/76/80/27/523768027.db2.gz UUCZKJPRSOSYAU-UXBLZVDNSA-N -1 0 422.393 4.522 40 5 HJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)Sc2ccccc2O3)cc1 ZINC000005582949 560626008 /nfs/dbraw/zinc/62/60/08/560626008.db2.gz KSGNPJZUHJLONN-UHFFFAOYSA-N -1 0 400.437 4.653 40 5 HJBBRM CCCCN(CCCC)c1ccc(-n2c3ccccc3cc3c(=O)[n-]c(=O)nc2-3)cc1 ZINC000059497759 568708211 /nfs/dbraw/zinc/70/82/11/568708211.db2.gz YUVDVZDESCRVKF-UHFFFAOYSA-N -1 0 416.525 4.585 40 5 HJBBRM C[C@@H]1CCc2c(oc3ccc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc32)C1 ZINC000008765734 571115579 /nfs/dbraw/zinc/11/55/79/571115579.db2.gz OXSHESPNDOSYGO-LLVKDONJSA-N -1 0 420.874 4.920 40 5 HJBBRM CCc1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])o1 ZINC000408633351 559222585 /nfs/dbraw/zinc/22/25/85/559222585.db2.gz XVGRQYLEDXXSPJ-ZSOIEALJSA-N -1 0 421.818 4.671 40 5 HJBBRM O=C1/C(=C\C=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1[O-] ZINC000005946241 568831369 /nfs/dbraw/zinc/83/13/69/568831369.db2.gz GKLBDKSHIXELKD-ADCWSOHQSA-N -1 0 411.417 4.691 40 5 HJBBRM Cc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3Cl)o2)c([N+](=O)[O-])c1 ZINC000020140558 525746900 /nfs/dbraw/zinc/74/69/00/525746900.db2.gz HCYPXBFYJRPQMX-UHFFFAOYSA-N -1 0 400.774 4.767 40 5 HJBBRM CC(C)Sc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408748613 559226464 /nfs/dbraw/zinc/22/64/64/559226464.db2.gz BCFQELTVBGLIHN-UHFFFAOYSA-N -1 0 417.468 4.656 40 5 HJBBRM COc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@@H]32)cc1[N+](=O)[O-] ZINC000408996100 559236625 /nfs/dbraw/zinc/23/66/25/559236625.db2.gz KXTACCABWGQOOH-NYVOZVTQSA-N -1 0 416.433 4.773 40 5 HJBBRM CCCCN1C(=O)c2cccc3c(-c4ccc(C(=O)[O-])cc4)c([N+](=O)[O-])cc(c23)C1=O ZINC000408995261 560662616 /nfs/dbraw/zinc/66/26/16/560662616.db2.gz LOAYAWSYAJAVKW-UHFFFAOYSA-N -1 0 418.405 4.509 40 5 HJBBRM O=C([O-])/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000211515702 568917402 /nfs/dbraw/zinc/91/74/02/568917402.db2.gz WVIBIYNLYWFLMX-ZROIWOOFSA-N -1 0 403.803 4.516 40 5 HJBBRM COc1ccccc1Nc1nc([N-]c2c3nsnc3ccc2C)nc(C)c1[N+](=O)[O-] ZINC000016348812 558787546 /nfs/dbraw/zinc/78/75/46/558787546.db2.gz KAONUAGKTWSVHP-UHFFFAOYSA-N -1 0 423.458 4.502 40 5 HJBBRM O=C1NC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccccc1 ZINC000409020723 559236982 /nfs/dbraw/zinc/23/69/82/559236982.db2.gz SLUPEAWOCLYTBF-GZTJUZNOSA-N -1 0 409.785 4.606 40 5 HJBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)Sc1ccccc1O2 ZINC000005582854 560626028 /nfs/dbraw/zinc/62/60/28/560626028.db2.gz SDLRLGOGUPLRJU-UHFFFAOYSA-N -1 0 400.437 4.653 40 5 HJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3cccc4ccccc43)c2)[nH]1 ZINC000409324987 560710906 /nfs/dbraw/zinc/71/09/06/560710906.db2.gz VSRFPCJKFCLQFT-QXMHVHEDSA-N -1 0 415.405 4.699 40 5 HJBBRM Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1 ZINC000020140564 568590336 /nfs/dbraw/zinc/59/03/36/568590336.db2.gz LIIISGASCJFPNL-UHFFFAOYSA-N -1 0 400.774 4.767 40 5 HJBBRM Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)[O-])ccc3C)o2)c([N+](=O)[O-])c1 ZINC000020150998 568590510 /nfs/dbraw/zinc/59/05/10/568590510.db2.gz UZIAIQUNCMPZHX-JXMROGBWSA-N -1 0 406.394 4.822 40 5 HJBBRM CCCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408749347 559226415 /nfs/dbraw/zinc/22/64/15/559226415.db2.gz GBVFBYHMZBTKAV-UHFFFAOYSA-N -1 0 417.468 4.657 40 5 HJBBRM CC(C)Sc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408750584 559226450 /nfs/dbraw/zinc/22/64/50/559226450.db2.gz PANRRWBHZFGTLB-UHFFFAOYSA-N -1 0 417.468 4.656 40 5 HJBBRM COc1ccc(-c2ccc(C(=O)n3c(C)c(C(=O)[O-])c4ccccc43)o2)c([N+](=O)[O-])c1 ZINC000226767842 568823494 /nfs/dbraw/zinc/82/34/94/568823494.db2.gz VANWHAJXOOTMPU-UHFFFAOYSA-N -1 0 420.377 4.513 40 5 HJBBRM Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)[O-])cc3C)o2)c([N+](=O)[O-])c1 ZINC000020151003 568590450 /nfs/dbraw/zinc/59/04/50/568590450.db2.gz POWGMRVUTHUSEZ-UXBLZVDNSA-N -1 0 406.394 4.822 40 5 HJBBRM CCc1nnc(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])o1 ZINC000408631136 559222330 /nfs/dbraw/zinc/22/23/30/559222330.db2.gz FDMRNHJPEHBKHM-ZSOIEALJSA-N -1 0 421.818 4.671 40 5 HJBBRM COc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3c4ccccc4C[C@@H]32)cc1[N+](=O)[O-] ZINC000408998985 560663503 /nfs/dbraw/zinc/66/35/03/560663503.db2.gz JRYSZGDTLOMUKZ-TZYHBYERSA-N -1 0 416.433 4.773 40 5 HJBBRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000226768390 568823490 /nfs/dbraw/zinc/82/34/90/568823490.db2.gz ZFFQQLSYPNCSRI-UHFFFAOYSA-N -1 0 404.378 4.813 40 5 HJBBRM COc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000020151030 568590501 /nfs/dbraw/zinc/59/05/01/568590501.db2.gz IJXKBKOQGBSIMD-UXBLZVDNSA-N -1 0 422.393 4.522 40 5 HJBBRM O=C([O-])c1cn(C(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c2ccccc12 ZINC000226767432 568823485 /nfs/dbraw/zinc/82/34/85/568823485.db2.gz NJFZAHLSROWQNP-UHFFFAOYSA-N -1 0 410.769 4.850 40 5 HJBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1 ZINC000033470118 569350552 /nfs/dbraw/zinc/35/05/52/569350552.db2.gz CBLGWZAOAFLOCE-UHFFFAOYSA-N -1 0 404.831 4.841 40 5 HJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3cccc4ccccc43)cc2)[nH]1 ZINC000409301466 559247390 /nfs/dbraw/zinc/24/73/90/559247390.db2.gz FWXHYMZJZIYXNM-RAXLEYEMSA-N -1 0 415.405 4.699 40 5 HJBBRM COc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3c4ccccc4C[C@@H]32)cc1[N+](=O)[O-] ZINC000408996097 560662725 /nfs/dbraw/zinc/66/27/25/560662725.db2.gz KXTACCABWGQOOH-BWAGFHJFSA-N -1 0 416.433 4.773 40 5 HJBBRM O=c1[nH]c(C=Cc2cn(Cc3ccccc3Cl)c3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000409329202 560710013 /nfs/dbraw/zinc/71/00/13/560710013.db2.gz BYJHWCVMKATCLQ-KTKRTIGZSA-N -1 0 422.828 4.623 40 5 HJBBRM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)Nc2cccc(C(=O)[O-])c2C)o1 ZINC000020151032 568590519 /nfs/dbraw/zinc/59/05/19/568590519.db2.gz GDFGKRVUVBPNHO-DHZHZOJOSA-N -1 0 406.394 4.822 40 5 HJBBRM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1 ZINC000020485164 568612438 /nfs/dbraw/zinc/61/24/38/568612438.db2.gz MMYSTOIBJUKHLU-UHFFFAOYSA-N -1 0 418.858 4.982 40 5 HJBBRM O=C([O-])c1cn(C(=O)c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c2ccccc12 ZINC000226768847 568823527 /nfs/dbraw/zinc/82/35/27/568823527.db2.gz DVEXYCDBXKCOLV-UHFFFAOYSA-N -1 0 410.769 4.850 40 5 HJBBRM O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1cccc2ccccc21 ZINC000014131935 559153116 /nfs/dbraw/zinc/15/31/16/559153116.db2.gz KHSLKHUEFYGORV-YBFXNURJSA-N -1 0 406.419 4.690 40 5 HJBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc3c4c(oc3c(Cl)c2)CCCC4)c1 ZINC000005100832 559245289 /nfs/dbraw/zinc/24/52/89/559245289.db2.gz HGBODIYSZFGAOG-UHFFFAOYSA-N -1 0 406.847 4.674 40 5 HJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccccc3Cl)c3ccccc23)[nH]1 ZINC000409316578 560709348 /nfs/dbraw/zinc/70/93/48/560709348.db2.gz LNYJNVXMJCVJJU-KTKRTIGZSA-N -1 0 422.828 4.623 40 5 HJBBRM Cc1cc([O-])c(C2=Nc3ccccc3N[C@H](/C=C/c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000227173104 568828468 /nfs/dbraw/zinc/82/84/68/568828468.db2.gz UUTIJNYQTKEXDQ-YXMGTMDOSA-N -1 0 417.421 4.580 40 5 HJBBRM Cc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1[N+](=O)[O-] ZINC000408632916 559222607 /nfs/dbraw/zinc/22/26/07/559222607.db2.gz HLMRPTUDVBONJQ-OQLLNIDSSA-N -1 0 416.846 4.560 40 5 HJBBRM COc1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@H]32)cc1[N+](=O)[O-] ZINC000408996099 560662763 /nfs/dbraw/zinc/66/27/63/560662763.db2.gz KXTACCABWGQOOH-COPCDDAFSA-N -1 0 416.433 4.773 40 5 HJBBRM O=C([O-])c1cc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1Cl ZINC000020145312 568590066 /nfs/dbraw/zinc/59/00/66/568590066.db2.gz NCNFTLAYHFWPMD-JXMROGBWSA-N -1 0 412.785 4.858 40 5 HJBBRM O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000007688032 569300457 /nfs/dbraw/zinc/30/04/57/569300457.db2.gz QDOIMPZJSDETAF-UHFFFAOYSA-N -1 0 406.876 4.644 40 5 HJBBRM