smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)Nc1ccc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1 ZINC000012852834 195155503 /nfs/dbraw/zinc/15/55/03/195155503.db2.gz OIQCOFZIPKVYKD-UHFFFAOYSA-N -1 3 463.563 4.297 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102800807 130310068 /nfs/dbraw/zinc/31/00/68/130310068.db2.gz JQDZDUMKGIAKNK-HOGKFDNTSA-N -1 3 460.442 4.238 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102857961 130327629 /nfs/dbraw/zinc/32/76/29/130327629.db2.gz XMUAUSSBINBPLD-NXLSWJSLSA-N -1 3 475.497 4.434 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000102867543 130340786 /nfs/dbraw/zinc/34/07/86/130340786.db2.gz WWZRIMOGBSFPBN-MOBKVPTQSA-N -1 3 460.442 4.238 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000012379142 519226300 /nfs/dbraw/zinc/22/63/00/519226300.db2.gz CGLWXRVTHSRTOX-UHFFFAOYSA-N -1 3 490.339 4.238 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009272845 519720611 /nfs/dbraw/zinc/72/06/11/519720611.db2.gz FSHWRBNFJFQGQZ-QFIPXVFZSA-N -1 3 457.442 4.336 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009272825 519721318 /nfs/dbraw/zinc/72/13/18/519721318.db2.gz FSEYWSSIBVQTFD-JOCHJYFZSA-N -1 3 457.442 4.336 50 30 JIEAHM CCOC(=O)C(=N[N-]c1ccc(C(C)=O)cc1)C(=O)CSc1ccc(Br)cc1 ZINC000015636966 520395663 /nfs/dbraw/zinc/39/56/63/520395663.db2.gz BQNKWIIZGTULRH-NMWGTECJSA-N -1 3 463.353 4.344 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)o2)cc(OC)c1OC ZINC000012349956 522921716 /nfs/dbraw/zinc/92/17/16/522921716.db2.gz LSKWEPSIGXDQEZ-FKIZINRSSA-N -1 3 451.479 4.001 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000009560058 525228804 /nfs/dbraw/zinc/22/88/04/525228804.db2.gz UAVIKYRNXPTPOK-BBRMVZONSA-N -1 3 472.335 4.176 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009460789 525389790 /nfs/dbraw/zinc/38/97/90/525389790.db2.gz UDCVESBTAJMXND-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009379674 525390938 /nfs/dbraw/zinc/39/09/38/525390938.db2.gz NQTDKFIQHSRMTK-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020650790 527122276 /nfs/dbraw/zinc/12/22/76/527122276.db2.gz ZHIPDQWPXRJNRV-OCKHKDLRSA-N -1 3 458.308 4.233 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C=C(N[N-]S(=O)(=O)c3c(Cl)cc(C)cc3Cl)C2)cc1 ZINC000000849601 553797732 /nfs/dbraw/zinc/79/77/32/553797732.db2.gz DALFQLYDUARRPS-AWEZNQCLSA-N -1 3 455.363 4.124 50 30 JIEAHM C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12 ZINC000001873057 553999884 /nfs/dbraw/zinc/99/98/84/553999884.db2.gz KGURXCNSWFBEOQ-NZEOBHLKSA-N -1 3 494.555 4.211 50 30 JIEAHM Cc1cc(/C=N/NC(=S)Nc2ccccc2)c([O-])c(/C=N/NC(=S)Nc2ccccc2)c1 ZINC000002262185 554122650 /nfs/dbraw/zinc/12/26/50/554122650.db2.gz OUAHOTCVVONHBZ-KOJZRSEWSA-N -1 3 462.604 4.342 50 30 JIEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(Cl)s3)o2)cc1 ZINC000002723573 554309381 /nfs/dbraw/zinc/30/93/81/554309381.db2.gz UEMYLMVVXWJQAF-UHFFFAOYSA-N -1 3 464.956 4.067 50 30 JIEAHM CCOC(=O)c1sc([N-]C(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)c(C#N)c1C ZINC000002792173 554347717 /nfs/dbraw/zinc/34/77/17/554347717.db2.gz AQQWHWVGULPXRF-UHFFFAOYSA-N -1 3 455.393 4.275 50 30 JIEAHM CCc1c(C)sc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1C#N ZINC000002797592 554351239 /nfs/dbraw/zinc/35/12/39/554351239.db2.gz ZQSPIADCRLKCNN-UHFFFAOYSA-N -1 3 488.418 4.071 50 30 JIEAHM COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1[O-] ZINC000002884842 554405842 /nfs/dbraw/zinc/40/58/42/554405842.db2.gz KWPFWLJJVGDPOB-QGZVFWFLSA-N -1 3 498.704 4.013 50 30 JIEAHM CCCCCCOc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008833828 554731268 /nfs/dbraw/zinc/73/12/68/554731268.db2.gz OHEVWUIETJPJHX-FQEVSTJZSA-N -1 3 467.566 4.232 50 30 JIEAHM [O-]c1cc(O)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br ZINC000008872325 554768582 /nfs/dbraw/zinc/76/85/82/554768582.db2.gz HBFDRJRPZMGHOR-YDZHTSKRSA-N -1 3 484.358 4.225 50 30 JIEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951430 554834533 /nfs/dbraw/zinc/83/45/33/554834533.db2.gz KKNJIIOHHAFLES-ANKPHQHTSA-N -1 3 475.434 4.128 50 30 JIEAHM Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1C#N ZINC000009579208 555382471 /nfs/dbraw/zinc/38/24/71/555382471.db2.gz HOWOQQSMWDWWMN-UHFFFAOYSA-N -1 3 477.609 4.477 50 30 JIEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308969 555765345 /nfs/dbraw/zinc/76/53/45/555765345.db2.gz NIKNHNJRCKSGAA-JOCHJYFZSA-N -1 3 470.953 4.140 50 30 JIEAHM COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1 ZINC000100253404 569756372 /nfs/dbraw/zinc/75/63/72/569756372.db2.gz DLUOBCVYMOFHFQ-PMDYYOJLSA-N -1 3 494.310 4.017 50 30 JIEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)c1 ZINC000100829993 569771833 /nfs/dbraw/zinc/77/18/33/569771833.db2.gz DMIIDXSDAPTVHQ-QXMHVHEDSA-N -1 3 464.499 4.227 50 30 JIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313259 569792076 /nfs/dbraw/zinc/79/20/76/569792076.db2.gz NDVYKEWDGINUQZ-ZHHPLPSFSA-N -1 3 460.486 4.491 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104124576 569841512 /nfs/dbraw/zinc/84/15/12/569841512.db2.gz PBKJJJPFLZSGSW-ZHHPLPSFSA-N -1 3 487.468 4.188 50 30 JIEAHM N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1-c1cccc([O-])c1 ZINC000020814286 195228985 /nfs/dbraw/zinc/22/89/85/195228985.db2.gz POQBIVZFCMCZCA-UHFFFAOYSA-N -1 3 480.347 4.273 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000102513340 130166765 /nfs/dbraw/zinc/16/67/65/130166765.db2.gz GWMCQGWWBZHCCM-YDJIHCHBSA-N -1 3 457.368 4.213 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102543724 130199888 /nfs/dbraw/zinc/19/98/88/130199888.db2.gz UYWKCNLFYDZTEY-JBCNATCCSA-N -1 3 480.542 4.499 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102583550 130216876 /nfs/dbraw/zinc/21/68/76/130216876.db2.gz GXQFTBXRUUNDTR-SBXHHDGASA-N -1 3 475.497 4.347 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1 ZINC000102622684 130226227 /nfs/dbraw/zinc/22/62/27/130226227.db2.gz RJLRAVGFLZZCMV-NXLSWJSLSA-N -1 3 472.497 4.289 50 30 JIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@@H](O)c1ccccc1 ZINC000036206060 518800898 /nfs/dbraw/zinc/80/08/98/518800898.db2.gz UHKGHHPPFATJCU-HXUWFJFHSA-N -1 3 477.586 4.390 50 30 JIEAHM CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000009076178 520399093 /nfs/dbraw/zinc/39/90/93/520399093.db2.gz AJSDOTSRKVQTHZ-YMSFFTPVSA-N -1 3 458.971 4.469 50 30 JIEAHM COCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N\c1ccccc1 ZINC000008662716 523785872 /nfs/dbraw/zinc/78/58/72/523785872.db2.gz RRSXNCSSNNVYAN-WJCPARMISA-N -1 3 480.327 4.247 50 30 JIEAHM COc1ccc(O)c(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)c1 ZINC000022001438 524725064 /nfs/dbraw/zinc/72/50/64/524725064.db2.gz KJTXCHGOSIBFIL-IWIPYMOSSA-N -1 3 478.513 4.064 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009460787 525221697 /nfs/dbraw/zinc/22/16/97/525221697.db2.gz UDCVESBTAJMXND-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009088694 525225151 /nfs/dbraw/zinc/22/51/51/525225151.db2.gz XBFKZILCQVJSKF-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc([O-])c(I)c1 ZINC000009323663 527328318 /nfs/dbraw/zinc/32/83/18/527328318.db2.gz PIYVSFMASSAVQU-FBCYGCLPSA-N -1 3 451.142 4.370 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Br)cc3)nc(N3CCCC3)n2)cc1 ZINC000014921293 527369835 /nfs/dbraw/zinc/36/98/35/527369835.db2.gz ZEUIJFYYYPBSBB-LPYMAVHISA-N -1 3 483.330 4.332 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000001117517 553910434 /nfs/dbraw/zinc/91/04/34/553910434.db2.gz NIDMXELJAIRVJP-UHFFFAOYSA-N -1 3 475.368 4.339 50 30 JIEAHM CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc12 ZINC000001872583 553999906 /nfs/dbraw/zinc/99/99/06/553999906.db2.gz JNDZLDZCWGGDJB-JBBSTVMTSA-N -1 3 481.354 4.045 50 30 JIEAHM O=C1[N-]/C(=N/N=C/c2ccc(N3CCOCC3)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000009086890 554889272 /nfs/dbraw/zinc/88/92/72/554889272.db2.gz MFFPBKZVRROHNR-RUDKWAFVSA-N -1 3 476.574 4.002 50 30 JIEAHM CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000013424206 555398108 /nfs/dbraw/zinc/39/81/08/555398108.db2.gz AJSDOTSRKVQTHZ-ZNXJRTHMSA-N -1 3 458.971 4.469 50 30 JIEAHM CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020310549 555769129 /nfs/dbraw/zinc/76/91/29/555769129.db2.gz FAVHNSUDQCHTSU-DEOSSOPVSA-N -1 3 466.578 4.410 50 30 JIEAHM C=C(C)COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCSCC2)ccc1OC ZINC000096117507 569735810 /nfs/dbraw/zinc/73/58/10/569735810.db2.gz WGSNFIBQYCQXOI-HXUWFJFHSA-N -1 3 461.609 4.395 50 30 JIEAHM COc1cc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102046280 569809275 /nfs/dbraw/zinc/80/92/75/569809275.db2.gz LQOFWYSQVALTGH-JOCHJYFZSA-N -1 3 475.545 4.392 50 30 JIEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccco1 ZINC000245238054 570057369 /nfs/dbraw/zinc/05/73/69/570057369.db2.gz DVZRMSGKLFQKGV-VSKRKVRLSA-N -1 3 459.527 4.451 50 30 JIEAHM O=C(N[C@@H](C(=O)OCC(=N[O-])c1ccc(Br)cc1)c1ccccc1)c1ccccc1 ZINC000252627367 570088654 /nfs/dbraw/zinc/08/86/54/570088654.db2.gz RSRSYNDNTAJBSA-OAQYLSRUSA-N -1 3 467.319 4.342 50 30 JIEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1ccccc1[O-] ZINC000334158232 570184237 /nfs/dbraw/zinc/18/42/37/570184237.db2.gz AAKPUEDJLRDSTJ-UHFFFAOYSA-N -1 3 477.933 4.023 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102491828 130146260 /nfs/dbraw/zinc/14/62/60/130146260.db2.gz DDZAVKMNCRHCLJ-AYWGPLOBSA-N -1 3 457.482 4.498 50 30 JIEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020649774 520741869 /nfs/dbraw/zinc/74/18/69/520741869.db2.gz GVFMBWPIEVKFNN-OCKHKDLRSA-N -1 3 460.324 4.479 50 30 JIEAHM COc1ccc(C(C)=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)cc1OC ZINC000035677674 523364212 /nfs/dbraw/zinc/36/42/12/523364212.db2.gz UANBHSGQDFJKQO-FMCGGJTJSA-N -1 3 490.383 4.396 50 30 JIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)cc1OC ZINC000035677674 523364218 /nfs/dbraw/zinc/36/42/18/523364218.db2.gz UANBHSGQDFJKQO-FMCGGJTJSA-N -1 3 490.383 4.396 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000012389110 525235303 /nfs/dbraw/zinc/23/53/03/525235303.db2.gz RHLWEISRBKNQDQ-FPTDNZKUSA-N -1 3 478.505 4.084 50 30 JIEAHM Cc1ccc(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)[N-]S(=O)(=O)c2ccccc2C)cc1 ZINC000012312120 525941365 /nfs/dbraw/zinc/94/13/65/525941365.db2.gz QLRCMUKDBSDAIA-UHFFFAOYSA-N -1 3 462.980 4.071 50 30 JIEAHM Cc1oc(-c2ccc([N-]S(=O)(=O)Cc3ccccc3)cc2)nc1CNC(=O)C#Cc1ccccc1 ZINC000011912321 526732697 /nfs/dbraw/zinc/73/26/97/526732697.db2.gz CJROJYNCCQYXAC-UHFFFAOYSA-N -1 3 485.565 4.260 50 30 JIEAHM O=C(CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1)Nc1cccc(Br)c1 ZINC000020608387 527049342 /nfs/dbraw/zinc/04/93/42/527049342.db2.gz JBVXSZUJLCGSBJ-LSHDLFTRSA-N -1 3 470.356 4.225 50 30 JIEAHM O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1)Nc1cccc(Br)c1 ZINC000020608387 527049350 /nfs/dbraw/zinc/04/93/50/527049350.db2.gz JBVXSZUJLCGSBJ-LSHDLFTRSA-N -1 3 470.356 4.225 50 30 JIEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102511012 535688581 /nfs/dbraw/zinc/68/85/81/535688581.db2.gz BNIVYDDGDHLWKG-YDJIHCHBSA-N -1 3 450.516 4.491 50 30 JIEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001287804 553940045 /nfs/dbraw/zinc/94/00/45/553940045.db2.gz HKXSSZSWKCXRAD-LGJNPRDNSA-N -1 3 477.933 4.241 50 30 JIEAHM CCOC(=O)c1c(C)c(C(=O)N2CCCCC2)sc1[N-]C(=O)[C@@](F)(OC)C(F)(F)F ZINC000002190843 554085972 /nfs/dbraw/zinc/08/59/72/554085972.db2.gz VKWWKRHNXHIQLV-QGZVFWFLSA-N -1 3 454.442 4.322 50 30 JIEAHM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)ccc2[O-])C1=O ZINC000006227900 554520329 /nfs/dbraw/zinc/52/03/29/554520329.db2.gz DFAHSKJYZSRLEC-BOPFTXTBSA-N -1 3 488.359 4.325 50 30 JIEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1O ZINC000008872642 554769281 /nfs/dbraw/zinc/76/92/81/554769281.db2.gz WZBVGVXKRVKTDD-BUVRLJJBSA-N -1 3 478.513 4.064 50 30 JIEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102577 555634564 /nfs/dbraw/zinc/63/45/64/555634564.db2.gz SSGVCCSCIBRJAP-ADLMAVQZSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102577 555634567 /nfs/dbraw/zinc/63/45/67/555634567.db2.gz SSGVCCSCIBRJAP-ADLMAVQZSA-N -1 3 453.520 4.161 50 30 JIEAHM CCOc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023451090 556065622 /nfs/dbraw/zinc/06/56/22/556065622.db2.gz QGEBVXDCWDGJSN-UHFFFAOYSA-N -1 3 490.633 4.003 50 30 JIEAHM Cc1nc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)/C=C/c1ccccc1[O-] ZINC000025585560 556226797 /nfs/dbraw/zinc/22/67/97/556226797.db2.gz QHYFFCMFNHVIAL-DHZHZOJOSA-N -1 3 468.516 4.088 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000033732587 569632523 /nfs/dbraw/zinc/63/25/23/569632523.db2.gz ZCBANYVKKBWWQY-LIUKBUMOSA-N -1 3 491.968 4.011 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000101502796 569801042 /nfs/dbraw/zinc/80/10/42/569801042.db2.gz BYLWVIPRQFSBEA-MOBKVPTQSA-N -1 3 457.442 4.180 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101503829 569801070 /nfs/dbraw/zinc/80/10/70/569801070.db2.gz QBQKSKQWAFLHSX-HOGKFDNTSA-N -1 3 457.442 4.180 50 30 JIEAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000245311338 570063594 /nfs/dbraw/zinc/06/35/94/570063594.db2.gz NTZYRNMWDDLBAP-UBFVSLLYSA-N -1 3 453.498 4.398 50 30 JIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000004067075 194374479 /nfs/dbraw/zinc/37/44/79/194374479.db2.gz DCIXLNUOWUEUQF-LJQANCHMSA-N -1 3 462.340 4.251 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102865245 130337706 /nfs/dbraw/zinc/33/77/06/130337706.db2.gz XCQQKPHHRMOGJK-YDJIHCHBSA-N -1 3 450.516 4.403 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102880665 130356985 /nfs/dbraw/zinc/35/69/85/130356985.db2.gz FVZPWILAZYICTC-NHFXJNLRSA-N -1 3 492.553 4.490 50 30 JIEAHM CCCCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004127390 520561576 /nfs/dbraw/zinc/56/15/76/520561576.db2.gz ILGVDTURVSQZSL-HXUWFJFHSA-N -1 3 492.947 4.205 50 30 JIEAHM CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000012402042 520617439 /nfs/dbraw/zinc/61/74/39/520617439.db2.gz AYWZDWJOUWFZHO-RMPRMWFFSA-N -1 3 467.573 4.359 50 30 JIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000012409978 522930892 /nfs/dbraw/zinc/93/08/92/522930892.db2.gz ZDPQOFSWVWFFKL-WLRWDXFRSA-N -1 3 454.508 4.136 50 30 JIEAHM Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000009459468 524157270 /nfs/dbraw/zinc/15/72/70/524157270.db2.gz FLDBZKHCXZRHKO-XODNFHPESA-N -1 3 466.501 4.329 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1 ZINC000009353867 525223404 /nfs/dbraw/zinc/22/34/04/525223404.db2.gz SUORYFPCSOMTMF-XMMPIXPASA-N -1 3 472.497 4.445 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000012389634 525233004 /nfs/dbraw/zinc/23/30/04/525233004.db2.gz OGPGFLBFYTZVFQ-LFVRLGFBSA-N -1 3 478.505 4.084 50 30 JIEAHM O=[N+]([O-])c1cc2c(cc1C=N[N-]c1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2 ZINC000006473806 527341333 /nfs/dbraw/zinc/34/13/33/527341333.db2.gz DONLEWNHMMOKBG-ZMOGYAJESA-N -1 3 470.449 4.442 50 30 JIEAHM COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000000861441 553802180 /nfs/dbraw/zinc/80/21/80/553802180.db2.gz STWVZCZILTWXNP-VFNWGFHPSA-N -1 3 475.969 4.380 50 30 biogenic JIEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000000861440 553802193 /nfs/dbraw/zinc/80/21/93/553802193.db2.gz STWVZCZILTWXNP-QVKFZJNVSA-N -1 3 475.969 4.380 50 30 biogenic JIEAHM COc1ccc(Cl)cc1NC(=N)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1 ZINC000002191145 554086199 /nfs/dbraw/zinc/08/61/99/554086199.db2.gz ZQLORCLKHWEYIT-UHFFFAOYSA-N -1 3 450.351 4.436 50 30 JIEAHM COc1cc(S(=O)(=O)c2ccc(/N=C/c3c4c(ccc3[O-])oc3c4CCCC3)cc2)nc(OC)n1 ZINC000002281924 554131347 /nfs/dbraw/zinc/13/13/47/554131347.db2.gz QKWMQCLCVCWPFK-VULFUBBASA-N -1 3 493.541 4.408 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002740589 554321577 /nfs/dbraw/zinc/32/15/77/554321577.db2.gz QQHQCCLYJAEYGP-IBGZPJMESA-N -1 3 464.356 4.475 50 30 JIEAHM [O-]c1c(Cl)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872010 554768096 /nfs/dbraw/zinc/76/80/96/554768096.db2.gz PDCGQRPJWRPGAV-YDZHTSKRSA-N -1 3 494.825 4.420 50 30 JIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Br)cc1 ZINC000009158625 554948363 /nfs/dbraw/zinc/94/83/63/554948363.db2.gz ODJPFBRSDRYYNI-OAHLLOKOSA-N -1 3 452.102 4.096 50 30 JIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(Br)c1 ZINC000020308975 555765331 /nfs/dbraw/zinc/76/53/31/555765331.db2.gz ULFJBXRSONWXBB-IBGZPJMESA-N -1 3 493.785 4.338 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1ccc(C)cc1 ZINC000020309285 555765952 /nfs/dbraw/zinc/76/59/52/555765952.db2.gz PEAAYRLEBINWSH-NRFANRHFSA-N -1 3 487.394 4.383 50 30 JIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000020310004 555767744 /nfs/dbraw/zinc/76/77/44/555767744.db2.gz AVEYTFRZZXVOAX-DEOSSOPVSA-N -1 3 466.578 4.326 50 30 JIEAHM CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000020310541 555769243 /nfs/dbraw/zinc/76/92/43/555769243.db2.gz JDSIJBYICUNEDR-XMMPIXPASA-N -1 3 482.577 4.028 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000018197115 556304081 /nfs/dbraw/zinc/30/40/81/556304081.db2.gz FGIVTBRWZRWIHA-QKKBWIMNSA-N -1 3 477.517 4.108 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC ZINC000018197108 556304098 /nfs/dbraw/zinc/30/40/98/556304098.db2.gz ARPVDVXXZDYFOY-AOMKIAJQSA-N -1 3 460.534 4.157 50 30 JIEAHM O=C1c2ccccc2C(=O)C(N2CCC(Cc3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000100899509 569774710 /nfs/dbraw/zinc/77/47/10/569774710.db2.gz BIPQTQLFKJUJMH-UHFFFAOYSA-N -1 3 492.622 4.272 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000104089525 569840646 /nfs/dbraw/zinc/84/06/46/569840646.db2.gz RCFNIHZKGVUJHH-MOBKVPTQSA-N -1 3 460.442 4.238 50 30 JIEAHM COC(=O)c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(NC(C)=O)cc2)c1 ZINC000057692914 195357834 /nfs/dbraw/zinc/35/78/34/195357834.db2.gz YDVIXOIZUKTIFI-HSZRJFAPSA-N -1 3 470.481 4.215 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102925366 130395549 /nfs/dbraw/zinc/39/55/49/130395549.db2.gz SWHVYESPLFTUND-YDJIHCHBSA-N -1 3 450.516 4.403 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(NC(=O)CC)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171419 518874656 /nfs/dbraw/zinc/87/46/56/518874656.db2.gz HCUFLTQDTYHOQC-UHFFFAOYSA-N -1 3 471.579 4.082 50 30 JIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009068368 519024088 /nfs/dbraw/zinc/02/40/88/519024088.db2.gz FDJUKFAXEKWNPX-DEOSSOPVSA-N -1 3 472.497 4.447 50 30 JIEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000016043971 519249059 /nfs/dbraw/zinc/24/90/59/519249059.db2.gz ATHBDSRFRMIZDO-UHFFFAOYSA-N -1 3 482.547 4.141 50 30 JIEAHM CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000012402041 520617047 /nfs/dbraw/zinc/61/70/47/520617047.db2.gz AYWZDWJOUWFZHO-NXZIREILSA-N -1 3 467.573 4.359 50 30 JIEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000009559957 520777124 /nfs/dbraw/zinc/77/71/24/520777124.db2.gz YDNNZNOXPPBIMH-ZBFHGGJFSA-N -1 3 471.937 4.466 50 30 JIEAHM COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1[O-] ZINC000015015923 521967743 /nfs/dbraw/zinc/96/77/43/521967743.db2.gz IJDQSUSJWJBVLE-ZSOIEALJSA-N -1 3 470.263 4.036 50 30 JIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1OC ZINC000012321497 522831348 /nfs/dbraw/zinc/83/13/48/522831348.db2.gz IMIRGKNDWFKLGP-YBTHPKLGSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)o2)cc(OC)c1OC ZINC000012349977 522957170 /nfs/dbraw/zinc/95/71/70/522957170.db2.gz LSKWEPSIGXDQEZ-ODXCJYRJSA-N -1 3 451.479 4.001 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379774 523566833 /nfs/dbraw/zinc/56/68/33/523566833.db2.gz ADSYONFDAPWKNG-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009379673 525222682 /nfs/dbraw/zinc/22/26/82/525222682.db2.gz NQTDKFIQHSRMTK-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000012389636 525233984 /nfs/dbraw/zinc/23/39/84/525233984.db2.gz OGPGFLBFYTZVFQ-PSLXWICFSA-N -1 3 478.505 4.084 50 30 JIEAHM CCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21 ZINC000002253680 554117135 /nfs/dbraw/zinc/11/71/35/554117135.db2.gz LZVSNPNYKHZMHC-RPPGKUMJSA-N -1 3 481.354 4.047 50 30 JIEAHM C=CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308967 555765375 /nfs/dbraw/zinc/76/53/75/555765375.db2.gz NIKNHNJRCKSGAA-QFIPXVFZSA-N -1 3 470.953 4.140 50 30 JIEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3I)sc2C1 ZINC000012655724 556098731 /nfs/dbraw/zinc/09/87/31/556098731.db2.gz IADDLPKIGAKUAX-JTQLQIEISA-N -1 3 481.384 4.476 50 30 JIEAHM CCOc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018197105 556303982 /nfs/dbraw/zinc/30/39/82/556303982.db2.gz DKWUOJYPUZSSRZ-AOMKIAJQSA-N -1 3 461.518 4.489 50 30 JIEAHM CCOc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018197105 556303985 /nfs/dbraw/zinc/30/39/85/556303985.db2.gz DKWUOJYPUZSSRZ-AOMKIAJQSA-N -1 3 461.518 4.489 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2c(C)nc3sccn32)cc1OC ZINC000018198311 556305364 /nfs/dbraw/zinc/30/53/64/556305364.db2.gz ARPQBRJZVGLWAU-DJJJIMSYSA-N -1 3 477.546 4.108 50 30 JIEAHM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000032682233 556470205 /nfs/dbraw/zinc/47/02/05/556470205.db2.gz DJBVLTVGTOIFEH-SFHVURJKSA-N -1 3 460.515 4.171 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101503837 569801053 /nfs/dbraw/zinc/80/10/53/569801053.db2.gz BCHJMJIYVPFNTN-HOGKFDNTSA-N -1 3 457.442 4.180 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 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ZINC000009139814 520256897 /nfs/dbraw/zinc/25/68/97/520256897.db2.gz TWCXQESAYPJADL-OAQYLSRUSA-N -1 3 479.540 4.117 50 30 JIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009139809 520258893 /nfs/dbraw/zinc/25/88/93/520258893.db2.gz TWCXQESAYPJADL-NRFANRHFSA-N -1 3 479.540 4.117 50 30 JIEAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103241 521349430 /nfs/dbraw/zinc/34/94/30/521349430.db2.gz SCFVJZRDPFDMFG-QGZVFWFLSA-N -1 3 468.325 4.388 50 30 JIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000012409980 522931840 /nfs/dbraw/zinc/93/18/40/522931840.db2.gz ZDPQOFSWVWFFKL-WYRIXSBYSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000012390561 525235398 /nfs/dbraw/zinc/23/53/98/525235398.db2.gz AVSXJGRPRLYXLD-QKKBWIMNSA-N -1 3 478.505 4.084 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000012390562 525400870 /nfs/dbraw/zinc/40/08/70/525400870.db2.gz AVSXJGRPRLYXLD-SZNDQCEHSA-N -1 3 478.505 4.084 50 30 JIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000012408717 525430471 /nfs/dbraw/zinc/43/04/71/525430471.db2.gz ROYAQOKIEQYAGS-ADLMAVQZSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348505 525440532 /nfs/dbraw/zinc/44/05/32/525440532.db2.gz RAUUMVTUKMQTQF-HXUWFJFHSA-N -1 3 475.545 4.392 50 30 JIEAHM O=C1[N-]c2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1/CCCc2c3ccccc3[nH]c21 ZINC000012436491 527087858 /nfs/dbraw/zinc/08/78/58/527087858.db2.gz KYIXHDGTJPUCGM-IWIPYMOSSA-N -1 3 452.268 4.320 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3c(O)ccc4ccccc43)nc(N3CCCC3)n2)cc1 ZINC000015134571 527369267 /nfs/dbraw/zinc/36/92/67/527369267.db2.gz YGLKXEKROXLLTB-MFKUBSTISA-N -1 3 470.493 4.428 50 30 JIEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001252973 553937711 /nfs/dbraw/zinc/93/77/11/553937711.db2.gz DFYROCGCJKEHOI-MZJWZYIUSA-N -1 3 471.542 4.204 50 30 JIEAHM COc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1[O-] ZINC000001838739 553993805 /nfs/dbraw/zinc/99/38/05/553993805.db2.gz FSFFWOATZALGKI-MFKUBSTISA-N -1 3 484.350 4.469 50 30 JIEAHM CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002098473 554041739 /nfs/dbraw/zinc/04/17/39/554041739.db2.gz MZLBJHIMRWGJDD-UHFFFAOYSA-N -1 3 480.402 4.487 50 30 JIEAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCC#Cc1ccccc1 ZINC000014108887 555689589 /nfs/dbraw/zinc/68/95/89/555689589.db2.gz XETLVWCHJHNCDJ-KRWDZBQOSA-N -1 3 459.596 4.441 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309704 555767362 /nfs/dbraw/zinc/76/73/62/555767362.db2.gz OIVKUSDCRQYPLJ-HSZRJFAPSA-N -1 3 452.551 4.054 50 30 JIEAHM CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020310534 555769212 /nfs/dbraw/zinc/76/92/12/555769212.db2.gz YYACEQXENAEYFV-XMMPIXPASA-N -1 3 466.578 4.410 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000018197095 556303741 /nfs/dbraw/zinc/30/37/41/556303741.db2.gz YFNCDRUDKPLAJE-NYHFZMIOSA-N -1 3 477.517 4.108 50 30 JIEAHM CCCCCCCCS(=O)(=O)[N-]/N=C(\C)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000101419560 569797391 /nfs/dbraw/zinc/79/73/91/569797391.db2.gz SUGVHPXHLILVAR-SYUFFQTLSA-N -1 3 461.628 4.370 50 30 JIEAHM COc1cc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102046274 569809253 /nfs/dbraw/zinc/80/92/53/569809253.db2.gz LQOFWYSQVALTGH-QFIPXVFZSA-N -1 3 475.545 4.392 50 30 JIEAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000102761478 569821931 /nfs/dbraw/zinc/82/19/31/569821931.db2.gz NTZYRNMWDDLBAP-CCDWMCETSA-N -1 3 453.498 4.398 50 30 JIEAHM COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(I)c1[O-] ZINC000252603627 570085392 /nfs/dbraw/zinc/08/53/92/570085392.db2.gz FSPKIPHIJAJEIJ-RBVMOECKSA-N -1 3 466.300 4.239 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102706638 130252997 /nfs/dbraw/zinc/25/29/97/130252997.db2.gz ZLQQXQRXGKUQGY-NPJIAGGLSA-N -1 3 480.605 4.499 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2OCC(C)(C)C1=O ZINC000009171463 518874260 /nfs/dbraw/zinc/87/42/60/518874260.db2.gz DIUJIUUDNUCSOS-UHFFFAOYSA-N -1 3 450.944 4.087 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009272826 519720849 /nfs/dbraw/zinc/72/08/49/519720849.db2.gz FSEYWSSIBVQTFD-QFIPXVFZSA-N -1 3 457.442 4.336 50 30 JIEAHM CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1[O-] ZINC000009296000 520777724 /nfs/dbraw/zinc/77/77/24/520777724.db2.gz WKVATDLMGKROBN-SFHVURJKSA-N -1 3 470.319 4.295 50 30 JIEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002927255 521709825 /nfs/dbraw/zinc/70/98/25/521709825.db2.gz CUFTURFAMUTMKG-LJQANCHMSA-N -1 3 496.423 4.428 50 30 biogenic,in-vitro JIEAHM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000009436502 522171520 /nfs/dbraw/zinc/17/15/20/522171520.db2.gz HVJOUJWRRIFQGX-FQEVSTJZSA-N -1 3 451.862 4.498 50 30 JIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1OC ZINC000012321500 522836194 /nfs/dbraw/zinc/83/61/94/522836194.db2.gz IMIRGKNDWFKLGP-BIBXISHDSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000012389108 525233510 /nfs/dbraw/zinc/23/35/10/525233510.db2.gz RHLWEISRBKNQDQ-RCDICMHDSA-N -1 3 478.505 4.084 50 30 JIEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\C=C\c1ccccc1 ZINC000041584779 527123603 /nfs/dbraw/zinc/12/36/03/527123603.db2.gz NLCCTPSGZQKVPY-ZMQRKFFMSA-N -1 3 466.537 4.346 50 30 JIEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3[nH]c2=O)cc1 ZINC000020156486 555676260 /nfs/dbraw/zinc/67/62/60/555676260.db2.gz UHCMMHZXQUJJKV-JLPGSUDCSA-N -1 3 455.514 4.107 50 30 biogenic JIEAHM CCOc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000018198561 556305492 /nfs/dbraw/zinc/30/54/92/556305492.db2.gz HBFGMZWKBZYJPI-NYHFZMIOSA-N -1 3 491.544 4.498 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1[O-] ZINC000095326472 569722236 /nfs/dbraw/zinc/72/22/36/569722236.db2.gz MMOYQJAGQWNGCT-UHFFFAOYSA-N -1 3 489.351 4.059 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000101502793 569800970 /nfs/dbraw/zinc/80/09/70/569800970.db2.gz BYLWVIPRQFSBEA-HOGKFDNTSA-N -1 3 457.442 4.180 50 30 JIEAHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000001125037 194035607 /nfs/dbraw/zinc/03/56/07/194035607.db2.gz DJMFOVDEEDNTAB-UHFFFAOYSA-N -1 3 450.383 4.315 50 30 JIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccc(C)cc3)c([O-])c2c1 ZINC000004654431 194393412 /nfs/dbraw/zinc/39/34/12/194393412.db2.gz YUTYNXBFUIWOAN-UHFFFAOYSA-N -1 3 487.581 4.148 50 30 JIEAHM Cc1ccccc1CN(CC1CCC(C(=O)N[O-])CC1)S(=O)(=O)c1cccc(Cl)c1 ZINC000020665342 195198363 /nfs/dbraw/zinc/19/83/63/195198363.db2.gz VIHKVSFSILSNRI-UHFFFAOYSA-N -1 3 450.988 4.151 50 30 JIEAHM COC(=O)c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(NC(C)=O)cc2)c1 ZINC000057692924 195357662 /nfs/dbraw/zinc/35/76/62/195357662.db2.gz YDVIXOIZUKTIFI-QHCPKHFHSA-N -1 3 470.481 4.215 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1 ZINC000102622676 130226304 /nfs/dbraw/zinc/22/63/04/130226304.db2.gz RJLRAVGFLZZCMV-SBXHHDGASA-N -1 3 472.497 4.289 50 30 JIEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccco1 ZINC000102862232 130333973 /nfs/dbraw/zinc/33/39/73/130333973.db2.gz DVZRMSGKLFQKGV-FSSWDIPSSA-N -1 3 459.527 4.451 50 30 JIEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1ccco1 ZINC000102862225 130334132 /nfs/dbraw/zinc/33/41/32/130334132.db2.gz DVZRMSGKLFQKGV-FKBYEOEOSA-N -1 3 459.527 4.451 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OCC(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171490 518874294 /nfs/dbraw/zinc/87/42/94/518874294.db2.gz DGASEMCHNSECAM-UHFFFAOYSA-N -1 3 458.580 4.460 50 30 JIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009068366 519024471 /nfs/dbraw/zinc/02/44/71/519024471.db2.gz FDJUKFAXEKWNPX-XMMPIXPASA-N -1 3 472.497 4.447 50 30 JIEAHM CCOc1ccc(N[C@]2(C(=O)OC)C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000009008818 521138986 /nfs/dbraw/zinc/13/89/86/521138986.db2.gz DTKCUHLOBICJIZ-MUUNZHRXSA-N -1 3 486.524 4.417 50 30 JIEAHM CCOc1ccc(N[C@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000009008818 521138988 /nfs/dbraw/zinc/13/89/88/521138988.db2.gz DTKCUHLOBICJIZ-MUUNZHRXSA-N -1 3 486.524 4.417 50 30 JIEAHM CCOC(=O)[C@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103242 521173753 /nfs/dbraw/zinc/17/37/53/521173753.db2.gz SCFVJZRDPFDMFG-KRWDZBQOSA-N -1 3 468.325 4.388 50 30 JIEAHM CCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2[O-])sc2c1CCN(C)C2 ZINC000009299935 521374690 /nfs/dbraw/zinc/37/46/90/521374690.db2.gz MJUCADPLJDBFPJ-ZVBGSRNCSA-N -1 3 453.358 4.140 50 30 JIEAHM COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc(Br)c1[O-] ZINC000016046408 521940805 /nfs/dbraw/zinc/94/08/05/521940805.db2.gz XULOYWQYLAAJCA-RUDMXATFSA-N -1 3 460.324 4.061 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741881 522418248 /nfs/dbraw/zinc/41/82/48/522418248.db2.gz DQYIPTVXYAOYIY-DOJUMQAQSA-N -1 3 450.472 4.014 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741881 522418260 /nfs/dbraw/zinc/41/82/60/522418260.db2.gz DQYIPTVXYAOYIY-DOJUMQAQSA-N -1 3 450.472 4.014 50 30 JIEAHM N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1 ZINC000040287439 526475014 /nfs/dbraw/zinc/47/50/14/526475014.db2.gz PNMZLPNCWUJNSB-NRFANRHFSA-N -1 3 459.333 4.325 50 30 JIEAHM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccccc5Cl)csc4[n-]3)CC2)cc1 ZINC000022787830 526614883 /nfs/dbraw/zinc/61/48/83/526614883.db2.gz PNCQVSMNZPTLBC-UHFFFAOYSA-N -1 3 476.005 4.494 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc(Br)ccc1[O-] ZINC000002854551 554382281 /nfs/dbraw/zinc/38/22/81/554382281.db2.gz WJCBODASALNCNL-UHFFFAOYSA-N -1 3 475.368 4.339 50 30 JIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCCCC)c([O-])c2c1 ZINC000006296446 554527754 /nfs/dbraw/zinc/52/77/54/554527754.db2.gz KGCJZLYCSFYTSG-UHFFFAOYSA-N -1 3 467.591 4.220 50 30 JIEAHM CCOc1cccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)s3)S2)c1 ZINC000008984517 554848391 /nfs/dbraw/zinc/84/83/91/554848391.db2.gz QSMWFOOUNFLHOB-QCXKMSLLSA-N -1 3 450.973 4.141 50 30 JIEAHM CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000013424207 555398066 /nfs/dbraw/zinc/39/80/66/555398066.db2.gz AJSDOTSRKVQTHZ-XZXCIOHHSA-N -1 3 458.971 4.469 50 30 JIEAHM Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)[N-]C(=O)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000013483513 555403549 /nfs/dbraw/zinc/40/35/49/555403549.db2.gz WCMBPDGTZQDXPE-UHFFFAOYSA-N -1 3 472.509 4.124 50 30 JIEAHM [O-]c1c(Br)cc(Br)cc1C=NNc1ncnc2c1cnn2-c1ccccc1 ZINC000013512075 555483508 /nfs/dbraw/zinc/48/35/08/555483508.db2.gz DYMAONZNLPETFV-LIMNOBDPSA-N -1 3 488.143 4.492 50 30 JIEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccccc2OC/C=C/c2ccccc2)c1 ZINC000020247682 555742076 /nfs/dbraw/zinc/74/20/76/555742076.db2.gz BIKNBQYBTKNDGQ-GQGPBIHRSA-N -1 3 452.532 4.108 50 30 JIEAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)ccc1Cl ZINC000012562042 556055837 /nfs/dbraw/zinc/05/58/37/556055837.db2.gz SDDKBFQMJORJMQ-UHFFFAOYSA-N -1 3 467.978 4.464 50 30 JIEAHM CCOC([O-])=NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000012860056 556118975 /nfs/dbraw/zinc/11/89/75/556118975.db2.gz XBBKCROYOKFMJM-UHFFFAOYSA-N -1 3 469.441 4.021 50 30 JIEAHM CCOC(=O)[N-]C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000012860056 556118980 /nfs/dbraw/zinc/11/89/80/556118980.db2.gz XBBKCROYOKFMJM-UHFFFAOYSA-N -1 3 469.441 4.021 50 30 JIEAHM C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1[O-] ZINC000013124707 556340625 /nfs/dbraw/zinc/34/06/25/556340625.db2.gz IWUBHPIAUAZYPF-UHFFFAOYSA-N -1 3 459.369 4.008 50 30 JIEAHM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019536314 556353297 /nfs/dbraw/zinc/35/32/97/556353297.db2.gz GWPFFRCJJVYBJB-GOSISDBHSA-N -1 3 450.329 4.083 50 30 biogenic,in-vitro JIEAHM C=CCN(C(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1nc2c(s1)CCCC2 ZINC000032966768 569603261 /nfs/dbraw/zinc/60/32/61/569603261.db2.gz IEJLJJBDKMSILO-UHFFFAOYSA-N -1 3 474.435 4.216 50 30 JIEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000102006755 569808919 /nfs/dbraw/zinc/80/89/19/569808919.db2.gz CFTYILRFCDYAMM-PEECDGGASA-N -1 3 487.350 4.394 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104124580 569841484 /nfs/dbraw/zinc/84/14/84/569841484.db2.gz PBKJJJPFLZSGSW-AYWGPLOBSA-N -1 3 487.468 4.188 50 30 JIEAHM O=C1[N-]c2c(cc(Br)cc2[N+](=O)[O-])C1=NN=C1CCCc2c3ccccc3[nH]c21 ZINC000252617688 570086876 /nfs/dbraw/zinc/08/68/76/570086876.db2.gz KYIXHDGTJPUCGM-UHFFFAOYSA-N -1 3 452.268 4.320 50 30 JIEAHM CCOP(=O)(OCC)[C@]1([N-]S(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000002271593 194158963 /nfs/dbraw/zinc/15/89/63/194158963.db2.gz MJHGCBSPSLDUBM-HXUWFJFHSA-N -1 3 469.883 4.403 50 30 JIEAHM O=C(Cc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1)N[O-] ZINC000020665125 195198138 /nfs/dbraw/zinc/19/81/38/195198138.db2.gz JSIHJQGYMKLIRH-UHFFFAOYSA-N -1 3 493.354 4.032 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102508649 130162533 /nfs/dbraw/zinc/16/25/33/130162533.db2.gz IYDVOKHASQMHRT-YDJIHCHBSA-N -1 3 450.516 4.491 50 30 JIEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102567603 130212502 /nfs/dbraw/zinc/21/25/02/130212502.db2.gz RKBSOCISCZGNKL-HJFSGKHBSA-N -1 3 461.543 4.359 50 30 JIEAHM Cc1n[nH]c(C)c1C(=O)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102750744 130289761 /nfs/dbraw/zinc/28/97/61/130289761.db2.gz LDBGQOLIWYVTNX-WOOAAIBNSA-N -1 3 457.317 4.350 50 30 JIEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 ZINC000102868486 130341807 /nfs/dbraw/zinc/34/18/07/130341807.db2.gz ITKDPWFJPSRALM-HOGKFDNTSA-N -1 3 485.521 4.397 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171395 518873931 /nfs/dbraw/zinc/87/39/31/518873931.db2.gz QTYVGYJRZRJSGS-UHFFFAOYSA-N -1 3 471.579 4.020 50 30 JIEAHM C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc(Br)ccc1[O-] ZINC000009227231 519246511 /nfs/dbraw/zinc/24/65/11/519246511.db2.gz LHSWEZIRASZLJP-UHFFFAOYSA-N -1 3 470.352 4.128 50 30 JIEAHM CCOc1cc(C#N)c([N-]C(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OCC ZINC000012411338 520652115 /nfs/dbraw/zinc/65/21/15/520652115.db2.gz QLOZKMKIKSLXME-UHFFFAOYSA-N -1 3 485.452 4.292 50 30 JIEAHM CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3ccc(OCC#N)c(OC)c3)nc(=O)c2c1C ZINC000014015946 521618985 /nfs/dbraw/zinc/61/89/85/521618985.db2.gz QIZYZULOJKMJTH-LCYFTJDESA-N -1 3 459.911 4.118 50 30 JIEAHM COc1cc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)n2)ccc1O ZINC000015133628 521995798 /nfs/dbraw/zinc/99/57/98/521995798.db2.gz XJOXGHJVPFSZGY-CVKSISIWSA-N -1 3 486.492 4.296 50 30 JIEAHM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000009358203 522162206 /nfs/dbraw/zinc/16/22/06/522162206.db2.gz HVJOUJWRRIFQGX-HXUWFJFHSA-N -1 3 451.862 4.498 50 30 JIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000009272975 522956406 /nfs/dbraw/zinc/95/64/06/522956406.db2.gz HTEMSOHSTLRDKO-QHCPKHFHSA-N -1 3 458.470 4.142 50 30 JIEAHM [O-]c1ccc(Br)cc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000012349656 526342183 /nfs/dbraw/zinc/34/21/83/526342183.db2.gz APFFQNPYSNTBDG-HZHRSRAPSA-N -1 3 459.392 4.371 50 30 JIEAHM Cc1sc2[n-]c(CN3CCN(Cc4ccc(C#N)cc4)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022798205 526892730 /nfs/dbraw/zinc/89/27/30/526892730.db2.gz AAINREOLJFXBJZ-UHFFFAOYSA-N -1 3 469.614 4.458 50 30 JIEAHM COC(=O)[C@]([N-]c1ccc(F)cc1)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000008867276 554761154 /nfs/dbraw/zinc/76/11/54/554761154.db2.gz DNBIKAZKBFVDMP-INIZCTEOSA-N -1 3 469.313 4.390 50 30 JIEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCCC3)cc(OC)c1OC ZINC000009076132 554887357 /nfs/dbraw/zinc/88/73/57/554887357.db2.gz UKLOSVOZVNYFOD-UHFFFAOYSA-N -1 3 459.593 4.431 50 30 JIEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CCC3)cc1OC ZINC000013575723 555514613 /nfs/dbraw/zinc/51/46/13/555514613.db2.gz UZIRKFUOUXTQGN-OAQYLSRUSA-N -1 3 470.485 4.046 50 30 JIEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1ccco1 ZINC000245238053 570057377 /nfs/dbraw/zinc/05/73/77/570057377.db2.gz DVZRMSGKLFQKGV-BDTNDASRSA-N -1 3 459.527 4.451 50 30 JIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)c(OC)c1 ZINC000253470686 570099073 /nfs/dbraw/zinc/09/90/73/570099073.db2.gz FLAQQTCACRJQEH-UHFFFAOYSA-N -1 3 490.383 4.396 50 30 JIEAHM Cc1cc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(CC(=O)N[O-])cc2)ccc1F ZINC000020665084 195198145 /nfs/dbraw/zinc/19/81/45/195198145.db2.gz PHHMTVXQWYSMDP-UHFFFAOYSA-N -1 3 462.930 4.231 50 30 JIEAHM COc1cccc([C@@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2cccc(Br)c2)c1OC ZINC000058306417 195376602 /nfs/dbraw/zinc/37/66/02/195376602.db2.gz BTIITECXVBYBAB-GOSISDBHSA-N -1 3 458.308 4.345 50 30 JIEAHM COc1cccc([C@@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2cccc(Br)c2)c1OC ZINC000058306417 195376605 /nfs/dbraw/zinc/37/66/05/195376605.db2.gz BTIITECXVBYBAB-GOSISDBHSA-N -1 3 458.308 4.345 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102572973 130214730 /nfs/dbraw/zinc/21/47/30/130214730.db2.gz HVQHCBMKMLWBBL-NHFXJNLRSA-N -1 3 457.368 4.213 50 30 JIEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102657358 130233544 /nfs/dbraw/zinc/23/35/44/130233544.db2.gz RKBSOCISCZGNKL-CGOGNACUSA-N -1 3 461.543 4.359 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102699248 130245587 /nfs/dbraw/zinc/24/55/87/130245587.db2.gz DRRHAGNZHMYLKO-LFVOPCPISA-N -1 3 462.527 4.481 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102706640 130252980 /nfs/dbraw/zinc/25/29/80/130252980.db2.gz ZLQQXQRXGKUQGY-IUKMQXEJSA-N -1 3 480.605 4.499 50 30 JIEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102882902 130362258 /nfs/dbraw/zinc/36/22/58/130362258.db2.gz UOTOFGPPOLRFDI-YDJIHCHBSA-N -1 3 450.516 4.403 50 30 JIEAHM C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1 ZINC000036207977 518308341 /nfs/dbraw/zinc/30/83/41/518308341.db2.gz TXGUOUVZDOTGFH-HXUWFJFHSA-N -1 3 467.635 4.127 50 30 JIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(-c2nc3ccccc3s2)o1 ZINC000009910229 520258139 /nfs/dbraw/zinc/25/81/39/520258139.db2.gz ZBZWXOARHXHDGH-SFHVURJKSA-N -1 3 460.515 4.134 50 30 JIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1OC ZINC000012321499 522831768 /nfs/dbraw/zinc/83/17/68/522831768.db2.gz IMIRGKNDWFKLGP-GIPWTMENSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012389786 522932750 /nfs/dbraw/zinc/93/27/50/522932750.db2.gz KUIWHPZPQHMFLA-ZSEKCTLFSA-N -1 3 466.469 4.214 50 30 JIEAHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000015413805 523943676 /nfs/dbraw/zinc/94/36/76/523943676.db2.gz OSFXLZKCNVWSJG-QFIPXVFZSA-N -1 3 478.457 4.026 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000012389637 525401431 /nfs/dbraw/zinc/40/14/31/525401431.db2.gz OGPGFLBFYTZVFQ-FATZIPQQSA-N -1 3 478.505 4.084 50 30 JIEAHM N#CCCN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)/C=C\c2ccccc2)cc1)c1ccccc1 ZINC000033660055 526450243 /nfs/dbraw/zinc/45/02/43/526450243.db2.gz SYQXBEQWFPUXCX-MNDPQUGUSA-N -1 3 489.553 4.203 50 30 JIEAHM O=S(=O)(Cc1ccccc1)[N-]/N=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000016157652 527195853 /nfs/dbraw/zinc/19/58/53/527195853.db2.gz PUMIVDAYFJYTLE-OEAKJJBVSA-N -1 3 459.365 4.482 50 30 JIEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001245983 553937454 /nfs/dbraw/zinc/93/74/54/553937454.db2.gz AFODCCTXRHVLBR-LGJNPRDNSA-N -1 3 477.933 4.241 50 30 JIEAHM C=CCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000002073609 554023099 /nfs/dbraw/zinc/02/30/99/554023099.db2.gz ROXHWDWHSKNCKG-HXUWFJFHSA-N -1 3 468.336 4.189 50 30 biogenic JIEAHM Cc1[nH]c2ccccc2c1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1 ZINC000008809563 554688497 /nfs/dbraw/zinc/68/84/97/554688497.db2.gz ZJXNOCIYARQYPL-ZVHZXABRSA-N -1 3 457.498 4.359 50 30 JIEAHM CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020310553 555769360 /nfs/dbraw/zinc/76/93/60/555769360.db2.gz FAVHNSUDQCHTSU-XMMPIXPASA-N -1 3 466.578 4.410 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000033732586 569632567 /nfs/dbraw/zinc/63/25/67/569632567.db2.gz ZCBANYVKKBWWQY-ZQBYOIRZSA-N -1 3 491.968 4.011 50 30 JIEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000169693363 569871406 /nfs/dbraw/zinc/87/14/06/569871406.db2.gz JKOJYISGDMYYBG-BDPNPCRPSA-N -1 3 491.968 4.009 50 30 JIEAHM COCCN1C(=O)/C(=C\c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000252627319 570088658 /nfs/dbraw/zinc/08/86/58/570088658.db2.gz RRSXNCSSNNVYAN-VZTGFIPTSA-N -1 3 480.327 4.247 50 30 JIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000102545923 130200814 /nfs/dbraw/zinc/20/08/14/130200814.db2.gz UQXHPJOSOPOSEP-ZHHPLPSFSA-N -1 3 460.486 4.124 50 30 JIEAHM C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1 ZINC000036207948 518298368 /nfs/dbraw/zinc/29/83/68/518298368.db2.gz JOLGGYANKLINHS-IBGZPJMESA-N -1 3 474.026 4.164 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)c(OCC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171505 518874974 /nfs/dbraw/zinc/87/49/74/518874974.db2.gz MYAAJRVLIRLNAK-UHFFFAOYSA-N -1 3 458.580 4.441 50 30 JIEAHM CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1[O-] ZINC000012463598 520625712 /nfs/dbraw/zinc/62/57/12/520625712.db2.gz SXMMYCKIUBZFPI-XNTDXEJSSA-N -1 3 466.300 4.287 50 30 JIEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055110 520699834 /nfs/dbraw/zinc/69/98/34/520699834.db2.gz NRHGPSWJYIJZMG-LJQANCHMSA-N -1 3 464.356 4.475 50 30 JIEAHM COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016737080 522916620 /nfs/dbraw/zinc/91/66/20/522916620.db2.gz AMBCHTZIKTUBAZ-LCCNJJIFSA-N -1 3 478.526 4.351 50 30 JIEAHM COc1cc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016737080 522916627 /nfs/dbraw/zinc/91/66/27/522916627.db2.gz AMBCHTZIKTUBAZ-LCCNJJIFSA-N -1 3 478.526 4.351 50 30 JIEAHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000015413808 523943984 /nfs/dbraw/zinc/94/39/84/523943984.db2.gz OSFXLZKCNVWSJG-JOCHJYFZSA-N -1 3 478.457 4.026 50 30 JIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000012408716 525269086 /nfs/dbraw/zinc/26/90/86/525269086.db2.gz ROYAQOKIEQYAGS-ZMZPIMSZSA-N -1 3 454.508 4.136 50 30 JIEAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022785484 526183017 /nfs/dbraw/zinc/18/30/17/526183017.db2.gz ARUCSKROOJOHAM-GOSISDBHSA-N -1 3 455.587 4.402 50 30 JIEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102512321 536884398 /nfs/dbraw/zinc/88/43/98/536884398.db2.gz QTIBPTPGXAACRE-NHFXJNLRSA-N -1 3 450.516 4.409 50 30 JIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000627059 553714982 /nfs/dbraw/zinc/71/49/82/553714982.db2.gz OKJVKFOMUFDMEO-GOSISDBHSA-N -1 3 464.356 4.330 50 30 JIEAHM Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001274321 553939467 /nfs/dbraw/zinc/93/94/67/553939467.db2.gz LAFPPVCBGXZYSS-KKMKTNMSSA-N -1 3 472.892 4.366 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055484 554013564 /nfs/dbraw/zinc/01/35/64/554013564.db2.gz UCCGIWDUKTUWSO-GOSISDBHSA-N -1 3 450.329 4.084 50 30 JIEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002494141 554227669 /nfs/dbraw/zinc/22/76/69/554227669.db2.gz UIEIRVAJHQCZJF-UHFFFAOYSA-N -1 3 458.927 4.005 50 30 JIEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2C1 ZINC000002801584 554353342 /nfs/dbraw/zinc/35/33/42/554353342.db2.gz CXCOOCTVVHIPCY-NSHDSACASA-N -1 3 459.984 4.363 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009380193 555142144 /nfs/dbraw/zinc/14/21/44/555142144.db2.gz PMHCMSLXBBAUNR-HSZRJFAPSA-N -1 3 487.468 4.345 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000018198677 556305866 /nfs/dbraw/zinc/30/58/66/556305866.db2.gz AAEUWEZAYCUBOR-RBZFPXEDSA-N -1 3 492.488 4.008 50 30 JIEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019761446 556366804 /nfs/dbraw/zinc/36/68/04/556366804.db2.gz NUAFAKFRFRZJAG-IBGZPJMESA-N -1 3 451.972 4.318 50 30 JIEAHM Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1nnc(-c2cccc(C)n2)[n-]1 ZINC000032912041 556536662 /nfs/dbraw/zinc/53/66/62/556536662.db2.gz WMIVIVIEBHYYAK-UHFFFAOYSA-N -1 3 469.427 4.467 50 30 JIEAHM Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1nc(-c2cccc(C)n2)n[n-]1 ZINC000032912041 556536666 /nfs/dbraw/zinc/53/66/66/556536666.db2.gz WMIVIVIEBHYYAK-UHFFFAOYSA-N -1 3 469.427 4.467 50 30 JIEAHM Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1n[n-]c(-c2cccc(C)n2)n1 ZINC000032912041 556536675 /nfs/dbraw/zinc/53/66/75/556536675.db2.gz WMIVIVIEBHYYAK-UHFFFAOYSA-N -1 3 469.427 4.467 50 30 JIEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834243 569635920 /nfs/dbraw/zinc/63/59/20/569635920.db2.gz JKOJYISGDMYYBG-HOQKEHTJSA-N -1 3 491.968 4.009 50 30 JIEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F ZINC000098042932 569749823 /nfs/dbraw/zinc/74/98/23/569749823.db2.gz UEQIPHYRBDSAFI-SFHVURJKSA-N -1 3 471.300 4.256 50 30 JIEAHM CCCCCCCCS(=O)(=O)[N-]/N=C(\C)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000101419563 569797386 /nfs/dbraw/zinc/79/73/86/569797386.db2.gz SUGVHPXHLILVAR-HRECFYCYSA-N -1 3 461.628 4.370 50 30 JIEAHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102116428 569809755 /nfs/dbraw/zinc/80/97/55/569809755.db2.gz JPIPMNAMKCZDTH-QZUPYORJSA-N -1 3 497.374 4.231 50 30 JIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000040284168 569823437 /nfs/dbraw/zinc/82/34/37/569823437.db2.gz SCNSCPKSMNSFLV-MCMMXHMISA-N -1 3 466.469 4.214 50 30 JIEAHM CCc1ccc([C@H]2C(C(=O)C(C)C)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000057878091 195360701 /nfs/dbraw/zinc/36/07/01/195360701.db2.gz IBZMYYKLGNDRSF-NRFANRHFSA-N -1 3 451.479 4.241 50 30 JIEAHM CCc1ccc([C@H]2C(=C([O-])C(C)C)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000057878091 195360704 /nfs/dbraw/zinc/36/07/04/195360704.db2.gz IBZMYYKLGNDRSF-NRFANRHFSA-N -1 3 451.479 4.241 50 30 JIEAHM CCOc1ccc(N[C@@]2(C(=O)OC)C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000102499822 130153451 /nfs/dbraw/zinc/15/34/51/130153451.db2.gz CAQYGMQFBWYVJA-LJOLIVRLSA-N -1 3 486.524 4.260 50 30 JIEAHM CCOc1ccc(N[C@@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000102499822 130153454 /nfs/dbraw/zinc/15/34/54/130153454.db2.gz CAQYGMQFBWYVJA-LJOLIVRLSA-N -1 3 486.524 4.260 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccc1[O-] ZINC000009041696 519227452 /nfs/dbraw/zinc/22/74/52/519227452.db2.gz VGGSCTDADREKAJ-UHFFFAOYSA-N -1 3 450.549 4.086 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002740590 520207453 /nfs/dbraw/zinc/20/74/53/520207453.db2.gz QQHQCCLYJAEYGP-LJQANCHMSA-N -1 3 464.356 4.475 50 30 JIEAHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC#N ZINC000012364235 520635184 /nfs/dbraw/zinc/63/51/84/520635184.db2.gz ZDXQQTDFHOPKRN-UNOMPAQXSA-N -1 3 487.990 4.496 50 30 JIEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(N3CCCCC3)c([N+](=O)[O-])c1)CCC2 ZINC000016384455 526534366 /nfs/dbraw/zinc/53/43/66/526534366.db2.gz STOVAIAGJQMCEZ-UHFFFAOYSA-N -1 3 455.565 4.134 50 30 JIEAHM N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000012469345 526735523 /nfs/dbraw/zinc/73/55/23/526735523.db2.gz LKFYPSNXANIQGV-PXNMLYILSA-N -1 3 462.268 4.105 50 30 JIEAHM Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001314843 527426267 /nfs/dbraw/zinc/42/62/67/527426267.db2.gz HVGYNFWTXLDGKJ-WKULSOCRSA-N -1 3 470.533 4.080 50 30 JIEAHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000001413346 553967515 /nfs/dbraw/zinc/96/75/15/553967515.db2.gz GUSRVOZNJKKBNY-JOCHJYFZSA-N -1 3 451.450 4.257 50 30 JIEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001437537 553972181 /nfs/dbraw/zinc/97/21/81/553972181.db2.gz CFTYILRFCDYAMM-CKBSFLJSSA-N -1 3 487.350 4.394 50 30 JIEAHM Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001872109 553999913 /nfs/dbraw/zinc/99/99/13/553999913.db2.gz UNCPURNIMWIANW-OCSSWDANSA-N -1 3 464.529 4.117 50 30 JIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055154 554013186 /nfs/dbraw/zinc/01/31/86/554013186.db2.gz BAXOWSLWHQXBID-HXUWFJFHSA-N -1 3 463.958 4.238 50 30 biogenic,in-vitro JIEAHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C ZINC000002881244 554403175 /nfs/dbraw/zinc/40/31/75/554403175.db2.gz ZMPDMGTYTIYDRD-UHFFFAOYSA-N -1 3 465.556 4.421 50 30 JIEAHM COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)cc(I)c1[O-] ZINC000008853665 554749525 /nfs/dbraw/zinc/74/95/25/554749525.db2.gz ZDLKBMPDIQREPM-OQLLNIDSSA-N -1 3 466.300 4.205 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@H]1c1ccc(Cl)cc1 ZINC000008903373 554797557 /nfs/dbraw/zinc/79/75/57/554797557.db2.gz VSOSSIHMCPDSFP-IAMBOQNYSA-N -1 3 466.969 4.060 50 30 JIEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951429 554834432 /nfs/dbraw/zinc/83/44/32/554834432.db2.gz KKNJIIOHHAFLES-DGURAOSJSA-N -1 3 475.434 4.128 50 30 JIEAHM Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCC(C(=O)N[O-])CC2)c1 ZINC000009490432 555265887 /nfs/dbraw/zinc/26/58/87/555265887.db2.gz PJKFZLVDHKDRNQ-UHFFFAOYSA-N -1 3 465.015 4.460 50 30 JIEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2cc(Cl)ccc2OCc2ccccc2F)c1 ZINC000032575635 556445542 /nfs/dbraw/zinc/44/55/42/556445542.db2.gz HPOZWAIXYOHCKR-MXAYSNPKSA-N -1 3 478.929 4.388 50 30 JIEAHM COc1cccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)c1 ZINC000032929303 556545746 /nfs/dbraw/zinc/54/57/46/556545746.db2.gz QUCYLIZHOWCKSL-JLPGSUDCSA-N -1 3 462.514 4.358 50 30 JIEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3[nH]c2=O)cc1 ZINC000101356653 569794185 /nfs/dbraw/zinc/79/41/85/569794185.db2.gz KZUMOSXVHDFGKF-HAHDFKILSA-N -1 3 475.932 4.452 50 30 biogenic JIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000040284164 569823376 /nfs/dbraw/zinc/82/33/76/569823376.db2.gz SCNSCPKSMNSFLV-WHEQGISXSA-N -1 3 466.469 4.214 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000104107544 569841095 /nfs/dbraw/zinc/84/10/95/569841095.db2.gz WJSFZOLFFTUEAW-MRJHHRETSA-N -1 3 487.394 4.221 50 30 JIEAHM CCc1ccc([C@@H]2C(C(=O)C(C)C)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000057878084 195360761 /nfs/dbraw/zinc/36/07/61/195360761.db2.gz IBZMYYKLGNDRSF-OAQYLSRUSA-N -1 3 451.479 4.241 50 30 JIEAHM CCc1ccc([C@@H]2C(=C([O-])C(C)C)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000057878084 195360763 /nfs/dbraw/zinc/36/07/63/195360763.db2.gz IBZMYYKLGNDRSF-OAQYLSRUSA-N -1 3 451.479 4.241 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102865246 130337621 /nfs/dbraw/zinc/33/76/21/130337621.db2.gz XCQQKPHHRMOGJK-NHFXJNLRSA-N -1 3 450.516 4.403 50 30 JIEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102882904 130362056 /nfs/dbraw/zinc/36/20/56/130362056.db2.gz UOTOFGPPOLRFDI-NHFXJNLRSA-N -1 3 450.516 4.403 50 30 JIEAHM C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1cc(Cl)ccc1[O-])C2 ZINC000020995663 518600166 /nfs/dbraw/zinc/60/01/66/518600166.db2.gz PNOJVVLLOVHJFJ-UHFFFAOYSA-N -1 3 499.054 4.039 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009362773 519720829 /nfs/dbraw/zinc/72/08/29/519720829.db2.gz FKNYVYAGIDLYCN-QFIPXVFZSA-N -1 3 457.442 4.336 50 30 JIEAHM CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036301386 520534776 /nfs/dbraw/zinc/53/47/76/520534776.db2.gz AZXJKOYJDRUFKN-DEDYPNTBSA-N -1 3 471.531 4.352 50 30 JIEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000006195741 520780940 /nfs/dbraw/zinc/78/09/40/520780940.db2.gz IDPMNNRUZGYOJG-IBGZPJMESA-N -1 3 464.356 4.473 50 30 JIEAHM CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1[O-] ZINC000009296001 520784173 /nfs/dbraw/zinc/78/41/73/520784173.db2.gz WKVATDLMGKROBN-GOSISDBHSA-N -1 3 470.319 4.295 50 30 JIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012389787 522964347 /nfs/dbraw/zinc/96/43/47/522964347.db2.gz KUIWHPZPQHMFLA-YEJXKQKISA-N -1 3 466.469 4.214 50 30 JIEAHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000001413345 523943253 /nfs/dbraw/zinc/94/32/53/523943253.db2.gz GUSRVOZNJKKBNY-QFIPXVFZSA-N -1 3 451.450 4.257 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000012390560 525401026 /nfs/dbraw/zinc/40/10/26/525401026.db2.gz AVSXJGRPRLYXLD-SPLOXXLWSA-N -1 3 478.505 4.084 50 30 JIEAHM CCCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21 ZINC000002249977 554114525 /nfs/dbraw/zinc/11/45/25/554114525.db2.gz NICNVHWQZUUHJU-UVHMKAGCSA-N -1 3 495.381 4.437 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1 ZINC000008872677 554769285 /nfs/dbraw/zinc/76/92/85/554769285.db2.gz KUFMEQBQHKAKMS-FSJBWODESA-N -1 3 489.323 4.113 50 30 JIEAHM COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309095 555765734 /nfs/dbraw/zinc/76/57/34/555765734.db2.gz VKUBYYBNDMNXRG-QHCPKHFHSA-N -1 3 460.530 4.084 50 30 JIEAHM CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000020310538 555769167 /nfs/dbraw/zinc/76/91/67/555769167.db2.gz JDSIJBYICUNEDR-DEOSSOPVSA-N -1 3 482.577 4.028 50 30 JIEAHM CCC[C@@H](CNC(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccc(Cl)cc1Cl ZINC000022988457 555995359 /nfs/dbraw/zinc/99/53/59/555995359.db2.gz JWEFRUXXQRSAJQ-INIZCTEOSA-N -1 3 492.403 4.346 50 30 JIEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3I)sc2C1 ZINC000012655720 556098751 /nfs/dbraw/zinc/09/87/51/556098751.db2.gz IADDLPKIGAKUAX-SNVBAGLBSA-N -1 3 481.384 4.476 50 30 JIEAHM CCOC(=O)C(=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016844370 556166171 /nfs/dbraw/zinc/16/61/71/556166171.db2.gz ZVXNXLVKKYGEOH-DAFNUICNSA-N -1 3 462.418 4.384 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1 ZINC000032923224 556542019 /nfs/dbraw/zinc/54/20/19/556542019.db2.gz QORSGTQVKSPXQO-CFRMEGHHSA-N -1 3 470.449 4.442 50 30 JIEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nc1 ZINC000065063487 569656710 /nfs/dbraw/zinc/65/67/10/569656710.db2.gz FFGGPEXWIWSWDT-UHFFFAOYSA-N -1 3 463.559 4.469 50 30 JIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000101287159 569789336 /nfs/dbraw/zinc/78/93/36/569789336.db2.gz ANNBZWZNSNNUMY-SBXHHDGASA-N -1 3 472.497 4.290 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101503830 569801016 /nfs/dbraw/zinc/80/10/16/569801016.db2.gz QBQKSKQWAFLHSX-MOBKVPTQSA-N -1 3 457.442 4.180 50 30 JIEAHM O=c1[nH]c2c(-c3nc(-c4ccc(F)cc4)cs3)c([O-])cn2c2ccc(Br)cc12 ZINC000102164399 569810314 /nfs/dbraw/zinc/81/03/14/569810314.db2.gz BBDJENOAWZTLFY-UHFFFAOYSA-N -1 3 456.296 4.213 50 30 JIEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002925277 194171176 /nfs/dbraw/zinc/17/11/76/194171176.db2.gz NUAFAKFRFRZJAG-LJQANCHMSA-N -1 3 451.972 4.318 50 30 JIEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067002 194374527 /nfs/dbraw/zinc/37/45/27/194374527.db2.gz AIDYNDZWFRGOAV-SFHVURJKSA-N -1 3 464.356 4.330 50 30 JIEAHM O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2Cl)CC1 ZINC000020665336 195198357 /nfs/dbraw/zinc/19/83/57/195198357.db2.gz GWAVQDGXMHHOOB-UHFFFAOYSA-N -1 3 471.406 4.496 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102615825 130224741 /nfs/dbraw/zinc/22/47/41/130224741.db2.gz NXQTZJQAEDZLRZ-SBXHHDGASA-N -1 3 475.497 4.347 50 30 JIEAHM C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)CC(C)C ZINC000036207590 518995959 /nfs/dbraw/zinc/99/59/59/518995959.db2.gz QGPJTCBVKIUHKH-MRXNPFEDSA-N -1 3 462.015 4.327 50 30 JIEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000009559958 520783675 /nfs/dbraw/zinc/78/36/75/520783675.db2.gz YDNNZNOXPPBIMH-GDBMZVCRSA-N -1 3 471.937 4.466 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741880 522420299 /nfs/dbraw/zinc/42/02/99/522420299.db2.gz DQYIPTVXYAOYIY-ZGKFYVQTSA-N -1 3 450.472 4.014 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741880 522420307 /nfs/dbraw/zinc/42/03/07/522420307.db2.gz DQYIPTVXYAOYIY-ZGKFYVQTSA-N -1 3 450.472 4.014 50 30 JIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1OC ZINC000012321498 522836822 /nfs/dbraw/zinc/83/68/22/522836822.db2.gz IMIRGKNDWFKLGP-PRWKNARSSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009370878 523564728 /nfs/dbraw/zinc/56/47/28/523564728.db2.gz HGNBZFCILUIYCN-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000015768990 524218668 /nfs/dbraw/zinc/21/86/68/524218668.db2.gz TYGRNDKPKHXSEH-HSZRJFAPSA-N -1 3 494.544 4.181 50 30 JIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000012408714 525268861 /nfs/dbraw/zinc/26/88/61/525268861.db2.gz ROYAQOKIEQYAGS-VOJFVSQTSA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)c1 ZINC000000856623 553800532 /nfs/dbraw/zinc/80/05/32/553800532.db2.gz OFPCNEROXTZTFZ-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001283242 553940195 /nfs/dbraw/zinc/94/01/95/553940195.db2.gz OISBUQPRROXODK-MUFRIFMGSA-N -1 3 454.534 4.375 50 30 JIEAHM Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001897872 554002024 /nfs/dbraw/zinc/00/20/24/554002024.db2.gz ZTGMDRQUEKXKBL-OCSSWDANSA-N -1 3 464.529 4.117 50 30 JIEAHM C=CCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000002073610 554023115 /nfs/dbraw/zinc/02/31/15/554023115.db2.gz ROXHWDWHSKNCKG-FQEVSTJZSA-N -1 3 468.336 4.189 50 30 biogenic JIEAHM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])C2c2ccccc2[N+](=O)[O-])cc1 ZINC000008854953 554750509 /nfs/dbraw/zinc/75/05/09/554750509.db2.gz PCGUOESCPVLRLK-NRFANRHFSA-N -1 3 452.463 4.127 50 30 JIEAHM CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c1[O-] ZINC000008920618 554817413 /nfs/dbraw/zinc/81/74/13/554817413.db2.gz DZTWHHSZEZWVSR-ZVBGSRNCSA-N -1 3 453.358 4.140 50 30 JIEAHM Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1C#N ZINC000009314344 555089744 /nfs/dbraw/zinc/08/97/44/555089744.db2.gz VXNDTFHHWYWTQW-UHFFFAOYSA-N -1 3 489.551 4.100 50 30 JIEAHM CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)cc1 ZINC000009833542 555536379 /nfs/dbraw/zinc/53/63/79/555536379.db2.gz YETLWSJEPQQVOX-YBEGLDIGSA-N -1 3 466.300 4.287 50 30 JIEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)ccc1Cl ZINC000030931040 556388100 /nfs/dbraw/zinc/38/81/00/556388100.db2.gz SSUISWKANVJUAX-UHFFFAOYSA-N -1 3 487.941 4.080 50 30 JIEAHM COc1c([O-])ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1[N+](=O)[O-] ZINC000100986341 569778603 /nfs/dbraw/zinc/77/86/03/569778603.db2.gz VPTPICWVTLYLSQ-HXUWFJFHSA-N -1 3 461.499 4.122 50 30 JIEAHM CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1[O-] ZINC000102772779 569823510 /nfs/dbraw/zinc/82/35/10/569823510.db2.gz MWKCCDHPXJDTEI-UHFFFAOYSA-N -1 3 499.633 4.452 50 30 JIEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102927995 569826879 /nfs/dbraw/zinc/82/68/79/569826879.db2.gz GTUZGIPEGPTIKQ-MRJHHRETSA-N -1 3 480.542 4.499 50 30 JIEAHM Cc1ccc(NC(=O)C(=O)C=C([O-])c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)cc1C ZINC000198724727 569873920 /nfs/dbraw/zinc/87/39/20/569873920.db2.gz MSNTWDKJEFWHRF-UHFFFAOYSA-N -1 3 466.493 4.302 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000102534250 130188569 /nfs/dbraw/zinc/18/85/69/130188569.db2.gz NAGWMTNKEUWCHZ-SBXHHDGASA-N -1 3 472.497 4.289 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000020560999 520210970 /nfs/dbraw/zinc/21/09/70/520210970.db2.gz ZCBANYVKKBWWQY-UOXRKKOCSA-N -1 3 491.968 4.011 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009370877 523565009 /nfs/dbraw/zinc/56/50/09/523565009.db2.gz HGNBZFCILUIYCN-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348514 525280459 /nfs/dbraw/zinc/28/04/59/525280459.db2.gz RAUUMVTUKMQTQF-FQEVSTJZSA-N -1 3 475.545 4.392 50 30 JIEAHM N#CCCN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1)c1ccccc1 ZINC000009540609 526450903 /nfs/dbraw/zinc/45/09/03/526450903.db2.gz SYQXBEQWFPUXCX-KNTRCKAVSA-N -1 3 489.553 4.203 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000008964622 554838470 /nfs/dbraw/zinc/83/84/70/554838470.db2.gz CVYCNRBYABODFN-HSZRJFAPSA-N -1 3 473.481 4.360 50 30 biogenic JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009380194 555142100 /nfs/dbraw/zinc/14/21/00/555142100.db2.gz PMHCMSLXBBAUNR-QHCPKHFHSA-N -1 3 487.468 4.345 50 30 JIEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102578 555634548 /nfs/dbraw/zinc/63/45/48/555634548.db2.gz SSGVCCSCIBRJAP-ZMZPIMSZSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102578 555634549 /nfs/dbraw/zinc/63/45/49/555634549.db2.gz SSGVCCSCIBRJAP-ZMZPIMSZSA-N -1 3 453.520 4.161 50 30 JIEAHM CCCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308965 555765400 /nfs/dbraw/zinc/76/54/00/555765400.db2.gz YHFZIXUQSRHBKZ-JOCHJYFZSA-N -1 3 472.969 4.364 50 30 JIEAHM COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309094 555765642 /nfs/dbraw/zinc/76/56/42/555765642.db2.gz CROOYUMIYXJTLT-HSZRJFAPSA-N -1 3 460.530 4.084 50 30 JIEAHM Cc1cccc(NC(=O)C(=O)C=C([O-])c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1C ZINC000100721527 569767664 /nfs/dbraw/zinc/76/76/64/569767664.db2.gz FCEMZOGKJVGDSV-UHFFFAOYSA-N -1 3 466.493 4.302 50 30 JIEAHM COc1cc2c(=O)[nH]c3c(-c4nc(-c5ccc(Br)cc5)cs4)c([O-])cn3c2cc1OC ZINC000101240231 569787917 /nfs/dbraw/zinc/78/79/17/569787917.db2.gz YLUSPQHQRUCTMJ-UHFFFAOYSA-N -1 3 498.358 4.091 50 30 JIEAHM Cc1cc(/C=N/NC(=S)Nc2ccccc2)c([O-])c(/C=N\NC(=S)Nc2ccccc2)c1 ZINC000038169944 569799790 /nfs/dbraw/zinc/79/97/90/569799790.db2.gz OUAHOTCVVONHBZ-WJVNUPORSA-N -1 3 462.604 4.342 50 30 JIEAHM O=c1[nH]c2c(-c3nc(-c4ccc(Br)cc4)cs3)c([O-])cn2c2ccc(F)cc12 ZINC000102140997 569810189 /nfs/dbraw/zinc/81/01/89/569810189.db2.gz NKRYPMHFDWUALR-UHFFFAOYSA-N -1 3 456.296 4.213 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102884297 130365630 /nfs/dbraw/zinc/36/56/30/130365630.db2.gz DGJHWZNPSABGEI-YDJIHCHBSA-N -1 3 450.516 4.403 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102884298 130365646 /nfs/dbraw/zinc/36/56/46/130365646.db2.gz DGJHWZNPSABGEI-NHFXJNLRSA-N -1 3 450.516 4.403 50 30 JIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@H](O)c1ccccc1 ZINC000036206057 518801506 /nfs/dbraw/zinc/80/15/06/518801506.db2.gz UHKGHHPPFATJCU-FQEVSTJZSA-N -1 3 477.586 4.390 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000009234527 519219245 /nfs/dbraw/zinc/21/92/45/519219245.db2.gz JJXJTMNRMVFANL-UHFFFAOYSA-N -1 3 490.339 4.238 50 30 JIEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001274077 525227495 /nfs/dbraw/zinc/22/74/95/525227495.db2.gz PHGKUHHAXSEGKL-UVHMKAGCSA-N -1 3 452.474 4.021 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3[N+](=O)[O-])nc(N3CCCCCC3)n2)cc1 ZINC000012375313 527368870 /nfs/dbraw/zinc/36/88/70/527368870.db2.gz TZDMVCWPFBSAHD-HAHDFKILSA-N -1 3 477.485 4.258 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Br)ccc3O)nc(N3CCCC3)n2)cc1 ZINC000014921309 527369818 /nfs/dbraw/zinc/36/98/18/527369818.db2.gz HVKKYMGSHFRVKB-WSDLNYQXSA-N -1 3 499.329 4.038 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C=C(N[N-]S(=O)(=O)c3c(Cl)cc(C)cc3Cl)C2)cc1 ZINC000000849602 553797755 /nfs/dbraw/zinc/79/77/55/553797755.db2.gz DALFQLYDUARRPS-CQSZACIVSA-N -1 3 455.363 4.124 50 30 JIEAHM C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12 ZINC000001873063 553999915 /nfs/dbraw/zinc/99/99/15/553999915.db2.gz KGURXCNSWFBEOQ-YEVVNVGGSA-N -1 3 494.555 4.211 50 30 JIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055153 554013157 /nfs/dbraw/zinc/01/31/57/554013157.db2.gz BAXOWSLWHQXBID-FQEVSTJZSA-N -1 3 463.958 4.238 50 30 biogenic,in-vitro JIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000008430218 554583238 /nfs/dbraw/zinc/58/32/38/554583238.db2.gz HZGJZOSCLUNEGL-SFHVURJKSA-N -1 3 450.329 4.084 50 30 JIEAHM COc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009612398 555445064 /nfs/dbraw/zinc/44/50/64/555445064.db2.gz BGOCUYXDZOVAQP-UHFFFAOYSA-N -1 3 471.922 4.039 50 30 JIEAHM C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1 ZINC000020159801 555676624 /nfs/dbraw/zinc/67/66/24/555676624.db2.gz XHOGMUZCQYOUOT-MFKUBSTISA-N -1 3 498.586 4.490 50 30 JIEAHM CCC[C@H](CNC(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccc(Cl)cc1Cl ZINC000022988458 555995312 /nfs/dbraw/zinc/99/53/12/555995312.db2.gz JWEFRUXXQRSAJQ-MRXNPFEDSA-N -1 3 492.403 4.346 50 30 JIEAHM C=CCc1ccc(OCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1 ZINC000012552254 556034910 /nfs/dbraw/zinc/03/49/10/556034910.db2.gz OPLMNMQWORVBFJ-UHFFFAOYSA-N -1 3 470.522 4.381 50 30 JIEAHM CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=Cc2ccc(Cl)cc2)c([O-])nc1=O ZINC000012949785 556159619 /nfs/dbraw/zinc/15/96/19/556159619.db2.gz XFJXAFDQAIJVKH-QPJJXVBHSA-N -1 3 485.249 4.053 50 30 JIEAHM CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=Cc2ccc(Cl)cc2)c(=O)[n-]c1=O ZINC000012949785 556159620 /nfs/dbraw/zinc/15/96/20/556159620.db2.gz XFJXAFDQAIJVKH-QPJJXVBHSA-N -1 3 485.249 4.053 50 30 JIEAHM C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(C)s2)c1 ZINC000013100552 556299876 /nfs/dbraw/zinc/29/98/76/556299876.db2.gz KPNCNSJWTNVSKS-UHFFFAOYSA-N -1 3 478.983 4.142 50 30 JIEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000013130391 556355460 /nfs/dbraw/zinc/35/54/60/556355460.db2.gz LGMHPTBTAJXQGA-NSFRLNINSA-N -1 3 464.474 4.218 50 30 JIEAHM O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)CC1 ZINC000100025092 569751391 /nfs/dbraw/zinc/75/13/91/569751391.db2.gz DIGDOSGAIRCGBB-BUVRLJJBSA-N -1 3 454.324 4.461 50 30 JIEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2O/C1=C\c1ccccc1Cl ZINC000217538568 569880269 /nfs/dbraw/zinc/88/02/69/569880269.db2.gz ZLUUGTUWQJNOGK-GALHACMUSA-N -1 3 474.944 4.443 50 30 JIEAHM Cc1ncc(CO)c(/C=N/N=C/c2cc(Br)ccc2OCc2ccccc2)c1[O-] ZINC000003001928 194199394 /nfs/dbraw/zinc/19/93/94/194199394.db2.gz WAXPRDCKOVARJU-KOZSXFMUSA-N -1 3 454.324 4.382 50 30 JIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(NC(=O)CCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171401 518874794 /nfs/dbraw/zinc/87/47/94/518874794.db2.gz AONFAAYWQCSAII-UHFFFAOYSA-N -1 3 471.579 4.164 50 30 JIEAHM CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000009076177 520397209 /nfs/dbraw/zinc/39/72/09/520397209.db2.gz AJSDOTSRKVQTHZ-FOGHPNEFSA-N -1 3 458.971 4.469 50 30 JIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012389789 522965356 /nfs/dbraw/zinc/96/53/56/522965356.db2.gz KUIWHPZPQHMFLA-LRTDBIEQSA-N -1 3 466.469 4.214 50 30 JIEAHM COC(=O)[C@@]([N-]c1ccc(F)cc1)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000012417295 524007189 /nfs/dbraw/zinc/00/71/89/524007189.db2.gz DNBIKAZKBFVDMP-MRXNPFEDSA-N -1 3 469.313 4.390 50 30 JIEAHM Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000015768993 524218166 /nfs/dbraw/zinc/21/81/66/524218166.db2.gz TYGRNDKPKHXSEH-QHCPKHFHSA-N -1 3 494.544 4.181 50 30 JIEAHM Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001270792 553939504 /nfs/dbraw/zinc/93/95/04/553939504.db2.gz VQSXVGMWANPKNG-MUFRIFMGSA-N -1 3 454.534 4.375 50 30 JIEAHM COc1cc(Br)c(Br)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-] ZINC000006905810 554561541 /nfs/dbraw/zinc/56/15/41/554561541.db2.gz NQHDXOIAAMLBTH-UBKPWBPPSA-N -1 3 490.064 4.188 50 30 JIEAHM CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000008443453 554593043 /nfs/dbraw/zinc/59/30/43/554593043.db2.gz VBNVTPVWGQZFMX-KRWDZBQOSA-N -1 3 455.349 4.305 50 30 biogenic,in-vitro JIEAHM CC(=O)c1cc2c(cc1N=C([N-]S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)OCO2 ZINC000013120298 556332741 /nfs/dbraw/zinc/33/27/41/556332741.db2.gz XCQVIJFQLDUIHC-UHFFFAOYSA-N -1 3 456.907 4.328 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(OCC(F)(F)C(F)F)nc(OCC(F)(F)C(F)F)n2)cc1 ZINC000059821390 569607848 /nfs/dbraw/zinc/60/78/48/569607848.db2.gz ZOBVEBKFGBGRHP-UHFFFAOYSA-N -1 3 477.268 4.082 50 30 JIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000095099936 569721658 /nfs/dbraw/zinc/72/16/58/569721658.db2.gz SHUXZEWMAHNMCV-NRFANRHFSA-N -1 3 475.545 4.392 50 30 JIEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612386 569777836 /nfs/dbraw/zinc/77/78/36/569777836.db2.gz ATUKQLWNKUPALA-NRFANRHFSA-N -1 3 496.361 4.500 50 30 JIEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612386 569777838 /nfs/dbraw/zinc/77/78/38/569777838.db2.gz ATUKQLWNKUPALA-NRFANRHFSA-N -1 3 496.361 4.500 50 30 JIEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293843 569789825 /nfs/dbraw/zinc/78/98/25/569789825.db2.gz QPEFKYNJZMALEY-AYWGPLOBSA-N -1 3 460.486 4.491 50 30 JIEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293847 569789857 /nfs/dbraw/zinc/78/98/57/569789857.db2.gz QPEFKYNJZMALEY-ZHHPLPSFSA-N -1 3 460.486 4.491 50 30 JIEAHM COc1cccc(CNC(=O)c2ccc3nc(C=C([O-])c4ccc(Cl)cc4)c(=O)[nH]c3c2)c1 ZINC000101356305 569794178 /nfs/dbraw/zinc/79/41/78/569794178.db2.gz SISVKGGSMRPGAU-XKZIYDEJSA-N -1 3 461.905 4.409 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854640 569838583 /nfs/dbraw/zinc/83/85/83/569838583.db2.gz MUNFMSVWPMUZLX-MOBKVPTQSA-N -1 3 472.453 4.398 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854640 569838584 /nfs/dbraw/zinc/83/85/84/569838584.db2.gz MUNFMSVWPMUZLX-MOBKVPTQSA-N -1 3 472.453 4.398 50 30 JIEAHM COCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000252627318 570088644 /nfs/dbraw/zinc/08/86/44/570088644.db2.gz RRSXNCSSNNVYAN-SCWWSTLWSA-N -1 3 480.327 4.247 50 30 JIEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1N=Cc1cccc([O-])c1 ZINC000334158580 570184305 /nfs/dbraw/zinc/18/43/05/570184305.db2.gz WMNIEYRCSCVJBT-QLRPSHSOSA-N -1 3 477.933 4.023 50 30 JIEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102512328 130166139 /nfs/dbraw/zinc/16/61/39/130166139.db2.gz QTIBPTPGXAACRE-YDJIHCHBSA-N -1 3 450.516 4.409 50 30 JIEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102567610 130212507 /nfs/dbraw/zinc/21/25/07/130212507.db2.gz RKBSOCISCZGNKL-RQBWANKVSA-N -1 3 461.543 4.359 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102799892 130309088 /nfs/dbraw/zinc/30/90/88/130309088.db2.gz REBIGKZPLQUIFP-NHFXJNLRSA-N -1 3 492.553 4.490 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102873732 130345729 /nfs/dbraw/zinc/34/57/29/130345729.db2.gz CGTVTQIEYPTVFN-MOBKVPTQSA-N -1 3 456.970 4.421 50 30 JIEAHM CCCCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004127391 520563969 /nfs/dbraw/zinc/56/39/69/520563969.db2.gz ILGVDTURVSQZSL-FQEVSTJZSA-N -1 3 492.947 4.205 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009123249 520651929 /nfs/dbraw/zinc/65/19/29/520651929.db2.gz QTLZCFRCZZHASP-NHFXJNLRSA-N -1 3 475.358 4.352 50 30 JIEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000009559960 520782899 /nfs/dbraw/zinc/78/28/99/520782899.db2.gz YDNNZNOXPPBIMH-GOEBONIOSA-N -1 3 471.937 4.466 50 30 JIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012389788 522931657 /nfs/dbraw/zinc/93/16/57/522931657.db2.gz KUIWHPZPQHMFLA-ASSNKEHSSA-N -1 3 466.469 4.214 50 30 JIEAHM COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016737078 522951942 /nfs/dbraw/zinc/95/19/42/522951942.db2.gz AMBCHTZIKTUBAZ-GLCJEOIMSA-N -1 3 478.526 4.351 50 30 JIEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016737078 522951950 /nfs/dbraw/zinc/95/19/50/522951950.db2.gz AMBCHTZIKTUBAZ-GLCJEOIMSA-N -1 3 478.526 4.351 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c(OC)c1 ZINC000009363550 525392904 /nfs/dbraw/zinc/39/29/04/525392904.db2.gz SUORYFPCSOMTMF-DEOSSOPVSA-N -1 3 472.497 4.445 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102523376 536562044 /nfs/dbraw/zinc/56/20/44/536562044.db2.gz ZRVSZEQWTGRQKU-VFJWVMJUSA-N -1 3 460.442 4.238 50 30 JIEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000001277317 553939657 /nfs/dbraw/zinc/93/96/57/553939657.db2.gz IWBPIIQFXDCJOZ-XODNFHPESA-N -1 3 466.501 4.329 50 30 JIEAHM CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc12 ZINC000001872581 553999923 /nfs/dbraw/zinc/99/99/23/553999923.db2.gz JNDZLDZCWGGDJB-BTQGWNRHSA-N -1 3 481.354 4.045 50 30 JIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055172 554013028 /nfs/dbraw/zinc/01/30/28/554013028.db2.gz WUOOQBZPSCZYSQ-IBGZPJMESA-N -1 3 476.367 4.497 50 30 JIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082123 554028245 /nfs/dbraw/zinc/02/82/45/554028245.db2.gz YXOTVJAUQGBPDI-FQEVSTJZSA-N -1 3 494.382 4.101 50 30 JIEAHM COC(=O)c1ccc(/N=C2\C=C(N3CCN(c4ccccc4)CC3)C(=O)c3cccc([O-])c32)cc1 ZINC000002246566 554111720 /nfs/dbraw/zinc/11/17/20/554111720.db2.gz GNCCYEIUWOKZSA-BYNJWEBRSA-N -1 3 467.525 4.202 50 30 JIEAHM C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000009595751 555412172 /nfs/dbraw/zinc/41/21/72/555412172.db2.gz AFYCHUCIXNGLEE-INIZCTEOSA-N -1 3 466.607 4.272 50 30 JIEAHM CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020310531 555769280 /nfs/dbraw/zinc/76/92/80/555769280.db2.gz YYACEQXENAEYFV-DEOSSOPVSA-N -1 3 466.578 4.410 50 30 JIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc(Br)ccc1O ZINC000018195676 556302660 /nfs/dbraw/zinc/30/26/60/556302660.db2.gz HRUZDRZUSIGSOG-GOSISDBHSA-N -1 3 452.308 4.198 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000018198565 556305537 /nfs/dbraw/zinc/30/55/37/556305537.db2.gz SYXHLVMDTRNVIF-NYHFZMIOSA-N -1 3 490.560 4.165 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000018198565 556305540 /nfs/dbraw/zinc/30/55/40/556305540.db2.gz SYXHLVMDTRNVIF-NYHFZMIOSA-N -1 3 490.560 4.165 50 30 JIEAHM Cc1ccc(NC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c([O-])c1 ZINC000032933179 556548560 /nfs/dbraw/zinc/54/85/60/556548560.db2.gz UHZKDTIZKOHEHW-UHFFFAOYSA-N -1 3 456.527 4.279 50 30 JIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000040284166 569823359 /nfs/dbraw/zinc/82/33/59/569823359.db2.gz SCNSCPKSMNSFLV-XMHCIUCPSA-N -1 3 466.469 4.214 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102933355 569829090 /nfs/dbraw/zinc/82/90/90/569829090.db2.gz RUTNKDKVVUTEFD-MRJHHRETSA-N -1 3 480.542 4.412 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854637 569838505 /nfs/dbraw/zinc/83/85/05/569838505.db2.gz MUNFMSVWPMUZLX-HOGKFDNTSA-N -1 3 472.453 4.398 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854637 569838507 /nfs/dbraw/zinc/83/85/07/569838507.db2.gz MUNFMSVWPMUZLX-HOGKFDNTSA-N -1 3 472.453 4.398 50 30 JIEAHM Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)N[O-])CC2)c(C)c1 ZINC000020665338 195198506 /nfs/dbraw/zinc/19/85/06/195198506.db2.gz FUAOMJLREQVIKC-UHFFFAOYSA-N -1 3 458.624 4.423 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102799889 130309078 /nfs/dbraw/zinc/30/90/78/130309078.db2.gz REBIGKZPLQUIFP-YDJIHCHBSA-N -1 3 492.553 4.490 50 30 JIEAHM C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 ZINC000009849135 519090034 /nfs/dbraw/zinc/09/00/34/519090034.db2.gz VHMIAXDQUMYQLL-UHFFFAOYSA-N -1 3 473.045 4.287 50 30 JIEAHM CCOC(=O)c1c(C)c(C(=O)OC)sc1/N=C/c1cc(Br)cc(OC)c1[O-] ZINC000009310009 521388340 /nfs/dbraw/zinc/38/83/40/521388340.db2.gz FYVYBZPYHKXOCV-DNTJNYDQSA-N -1 3 456.314 4.247 50 30 JIEAHM COCCN1C(=O)/C(=C\c2ccc([O-])c(I)c2)S/C1=N\c1ccccc1 ZINC000009311565 523786798 /nfs/dbraw/zinc/78/67/98/523786798.db2.gz RRSXNCSSNNVYAN-CUNGHOPLSA-N -1 3 480.327 4.247 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000009370569 525224591 /nfs/dbraw/zinc/22/45/91/525224591.db2.gz GUYHPMIXRGZSOL-XMMPIXPASA-N -1 3 472.497 4.445 50 30 JIEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000006199015 527117218 /nfs/dbraw/zinc/11/72/18/527117218.db2.gz PPKOLSBCJFQMSI-QGZVFWFLSA-N -1 3 470.982 4.281 50 30 JIEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000000861442 553802176 /nfs/dbraw/zinc/80/21/76/553802176.db2.gz STWVZCZILTWXNP-YCRPNKLZSA-N -1 3 475.969 4.380 50 30 biogenic JIEAHM COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000000861443 553802204 /nfs/dbraw/zinc/80/22/04/553802204.db2.gz STWVZCZILTWXNP-BTYIYWSLSA-N -1 3 475.969 4.380 50 30 biogenic JIEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)cc1C ZINC000001273610 553939458 /nfs/dbraw/zinc/93/94/58/553939458.db2.gz WEPAIIGQAKYILR-MZJWZYIUSA-N -1 3 471.542 4.204 50 30 JIEAHM O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc(Br)ccc1[O-] ZINC000001305077 553941040 /nfs/dbraw/zinc/94/10/40/553941040.db2.gz XNDJYLWQONQSDI-ZMOGYAJESA-N -1 3 450.292 4.326 50 30 JIEAHM CC(C)CCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc12 ZINC000001876372 554000026 /nfs/dbraw/zinc/00/00/26/554000026.db2.gz TXCVFADHVJDSFN-KKMKTNMSSA-N -1 3 495.381 4.293 50 30 JIEAHM CCCCCCOc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008833829 554731299 /nfs/dbraw/zinc/73/12/99/554731299.db2.gz OHEVWUIETJPJHX-HXUWFJFHSA-N -1 3 467.566 4.232 50 30 JIEAHM COc1ccc(/C=N/n2c([O-])nc3c4cc(Cl)ccc4[nH]c3c2=O)cc1CN1CCCCC1 ZINC000020029422 555604923 /nfs/dbraw/zinc/60/49/23/555604923.db2.gz FEPNZMCULFLPBJ-LGJNPRDNSA-N -1 3 465.941 4.114 50 30 JIEAHM COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309098 555765650 /nfs/dbraw/zinc/76/56/50/555765650.db2.gz VKUBYYBNDMNXRG-HSZRJFAPSA-N -1 3 460.530 4.084 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1ccccc1F ZINC000020309293 555765991 /nfs/dbraw/zinc/76/59/91/555765991.db2.gz RNKMTTQGMKVFBY-FQEVSTJZSA-N -1 3 491.357 4.214 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000020309675 555767317 /nfs/dbraw/zinc/76/73/17/555767317.db2.gz FVQSFLMBJSNVII-HXUWFJFHSA-N -1 3 479.360 4.238 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000020309677 555767405 /nfs/dbraw/zinc/76/74/05/555767405.db2.gz FVQSFLMBJSNVII-FQEVSTJZSA-N -1 3 479.360 4.238 50 30 JIEAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000032774489 556490772 /nfs/dbraw/zinc/49/07/72/556490772.db2.gz YFVYPWPBANNAFN-GFCCVEGCSA-N -1 3 450.911 4.165 50 30 JIEAHM N#Cc1c(F)cccc1N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000008710732 569595975 /nfs/dbraw/zinc/59/59/75/569595975.db2.gz VIJGLBYWJQMWMK-UHFFFAOYSA-N -1 3 451.552 4.046 50 30 JIEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834241 569635906 /nfs/dbraw/zinc/63/59/06/569635906.db2.gz JKOJYISGDMYYBG-DBHUXMBNSA-N -1 3 491.968 4.009 50 30 JIEAHM COc1cc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc(I)c1[O-] ZINC000252603624 570085372 /nfs/dbraw/zinc/08/53/72/570085372.db2.gz FSPKIPHIJAJEIJ-ADRPSFFTSA-N -1 3 466.300 4.239 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000004764436 194396728 /nfs/dbraw/zinc/39/67/28/194396728.db2.gz JETLWVKSVWTZGC-CCMJGWDWSA-N -1 3 491.968 4.009 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102503979 130158219 /nfs/dbraw/zinc/15/82/19/130158219.db2.gz ZXTWGQLUFPSOCZ-YDJIHCHBSA-N -1 3 450.516 4.403 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102561252 130209417 /nfs/dbraw/zinc/20/94/17/130209417.db2.gz QRHSRHFYHBBRCL-MOBKVPTQSA-N -1 3 460.442 4.238 50 30 JIEAHM C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1 ZINC000036207949 518307350 /nfs/dbraw/zinc/30/73/50/518307350.db2.gz JOLGGYANKLINHS-LJQANCHMSA-N -1 3 474.026 4.164 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc(Br)ccc1[O-] ZINC000015009249 519227957 /nfs/dbraw/zinc/22/79/57/519227957.db2.gz MBSKZOHWSQZLKD-UHFFFAOYSA-N -1 3 466.386 4.095 50 30 JIEAHM CCOc1ccc(N[C@@]2(C(=O)OC)C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000009008413 521137040 /nfs/dbraw/zinc/13/70/40/521137040.db2.gz DTKCUHLOBICJIZ-NDEPHWFRSA-N -1 3 486.524 4.417 50 30 JIEAHM CCOc1ccc(N[C@@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000009008413 521137048 /nfs/dbraw/zinc/13/70/48/521137048.db2.gz DTKCUHLOBICJIZ-NDEPHWFRSA-N -1 3 486.524 4.417 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000009560059 525395821 /nfs/dbraw/zinc/39/58/21/525395821.db2.gz UAVIKYRNXPTPOK-CZUORRHYSA-N -1 3 472.335 4.176 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055483 554013549 /nfs/dbraw/zinc/01/35/49/554013549.db2.gz UCCGIWDUKTUWSO-SFHVURJKSA-N -1 3 450.329 4.084 50 30 JIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082124 554028212 /nfs/dbraw/zinc/02/82/12/554028212.db2.gz YXOTVJAUQGBPDI-HXUWFJFHSA-N -1 3 494.382 4.101 50 30 JIEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002393258 554180468 /nfs/dbraw/zinc/18/04/68/554180468.db2.gz QVMSGSQXLASTCU-HSZRJFAPSA-N -1 3 492.519 4.264 50 30 JIEAHM COC(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C ZINC000002747560 554324941 /nfs/dbraw/zinc/32/49/41/554324941.db2.gz YDYSXHJJIUEDAD-UHFFFAOYSA-N -1 3 475.285 4.036 50 30 JIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(-c2nc3ccccc3s2)o1 ZINC000008763612 554663893 /nfs/dbraw/zinc/66/38/93/554663893.db2.gz ZBZWXOARHXHDGH-GOSISDBHSA-N -1 3 460.515 4.134 50 30 JIEAHM COc1ccc(Nc2nc(N=NCc3ccccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872719 554769530 /nfs/dbraw/zinc/76/95/30/554769530.db2.gz WHOYGWFVSNRUSC-ZVHZXABRSA-N -1 3 472.465 4.427 50 30 JIEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CCC3)cc1OC ZINC000013575727 555514624 /nfs/dbraw/zinc/51/46/24/555514624.db2.gz UZIRKFUOUXTQGN-NRFANRHFSA-N -1 3 470.485 4.046 50 30 JIEAHM COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309114 555765679 /nfs/dbraw/zinc/76/56/79/555765679.db2.gz ZMRUBUMZTYBJKD-QHCPKHFHSA-N -1 3 460.530 4.084 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102933352 569829041 /nfs/dbraw/zinc/82/90/41/569829041.db2.gz RUTNKDKVVUTEFD-JBCNATCCSA-N -1 3 480.542 4.412 50 30 JIEAHM O=C(N[C@H](C(=O)OCC(=N[O-])c1ccc(Br)cc1)c1ccccc1)c1ccccc1 ZINC000252627366 570088672 /nfs/dbraw/zinc/08/86/72/570088672.db2.gz RSRSYNDNTAJBSA-NRFANRHFSA-N -1 3 467.319 4.342 50 30 JIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000004067074 194374641 /nfs/dbraw/zinc/37/46/41/194374641.db2.gz DCIXLNUOWUEUQF-IBGZPJMESA-N -1 3 462.340 4.251 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102543717 130199870 /nfs/dbraw/zinc/19/98/70/130199870.db2.gz UYWKCNLFYDZTEY-MRJHHRETSA-N -1 3 480.542 4.499 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102877282 130350488 /nfs/dbraw/zinc/35/04/88/130350488.db2.gz AWQRTWQOBGPQPT-NHFXJNLRSA-N -1 3 466.515 4.109 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000006195778 520774173 /nfs/dbraw/zinc/77/41/73/520774173.db2.gz IDPMNNRUZGYOJG-LJQANCHMSA-N -1 3 464.356 4.473 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000009380559 525392242 /nfs/dbraw/zinc/39/22/42/525392242.db2.gz QKJWFCODHHCCQK-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1Cl ZINC000020762982 527121898 /nfs/dbraw/zinc/12/18/98/527121898.db2.gz ZLUUGTUWQJNOGK-BUJJAYFHSA-N -1 3 474.944 4.443 50 30 biogenic JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102523383 536561529 /nfs/dbraw/zinc/56/15/29/536561529.db2.gz ZRVSZEQWTGRQKU-RKKARLDVSA-N -1 3 460.442 4.238 50 30 JIEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001267684 553938987 /nfs/dbraw/zinc/93/89/87/553938987.db2.gz DLZLLKBACJUCLE-LGJNPRDNSA-N -1 3 477.933 4.241 50 30 JIEAHM COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001457725 553974737 /nfs/dbraw/zinc/97/47/37/553974737.db2.gz KFKFVMWHVPFRJL-FQEVSTJZSA-N -1 3 475.383 4.144 50 30 JIEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000006143381 554508820 /nfs/dbraw/zinc/50/88/20/554508820.db2.gz NKNCCZBGZMRKLX-LIMNOBDPSA-N -1 3 468.728 4.467 50 30 JIEAHM CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000008443451 554593078 /nfs/dbraw/zinc/59/30/78/554593078.db2.gz VBNVTPVWGQZFMX-QGZVFWFLSA-N -1 3 455.349 4.305 50 30 biogenic,in-vitro JIEAHM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c2)c1 ZINC000009378649 555140340 /nfs/dbraw/zinc/14/03/40/555140340.db2.gz SMIXZGANIPCUTB-UHFFFAOYSA-N -1 3 488.613 4.016 50 30 JIEAHM C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCC#Cc1ccccc1 ZINC000014108884 555689504 /nfs/dbraw/zinc/68/95/04/555689504.db2.gz XETLVWCHJHNCDJ-QGZVFWFLSA-N -1 3 459.596 4.441 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1ccccc1F ZINC000020309296 555766105 /nfs/dbraw/zinc/76/61/05/555766105.db2.gz RNKMTTQGMKVFBY-HXUWFJFHSA-N -1 3 491.357 4.214 50 30 JIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(CC)s2)ccc1Cl ZINC000012792401 556113309 /nfs/dbraw/zinc/11/33/09/556113309.db2.gz PSPDFMZSJWNFCC-UHFFFAOYSA-N -1 3 462.984 4.388 50 30 JIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026459179 556254506 /nfs/dbraw/zinc/25/45/06/556254506.db2.gz GABIHOGOYJARHF-HXUWFJFHSA-N -1 3 452.394 4.114 50 30 JIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026459169 556254600 /nfs/dbraw/zinc/25/46/00/556254600.db2.gz YGQDEIJBZYEVEX-HXUWFJFHSA-N -1 3 452.394 4.114 50 30 JIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000095099937 569721656 /nfs/dbraw/zinc/72/16/56/569721656.db2.gz SHUXZEWMAHNMCV-OAQYLSRUSA-N -1 3 475.545 4.392 50 30 JIEAHM COC(=O)c1ccc(N=C2C=C([N-]S(=O)(=O)c3cccc4cccnc43)c3ccccc3C2=O)cc1 ZINC000102605800 569814571 /nfs/dbraw/zinc/81/45/71/569814571.db2.gz XYBUKDSABAZLMG-SWKFRHMKSA-N -1 3 497.532 4.392 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 ZINC000103854585 569838537 /nfs/dbraw/zinc/83/85/37/569838537.db2.gz VAWPUHLTECJVEN-AYWGPLOBSA-N -1 3 457.482 4.498 50 30 JIEAHM CCOP(=O)(OCC)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000002271592 194158833 /nfs/dbraw/zinc/15/88/33/194158833.db2.gz MJHGCBSPSLDUBM-FQEVSTJZSA-N -1 3 469.883 4.403 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102503986 130158259 /nfs/dbraw/zinc/15/82/59/130158259.db2.gz ZXTWGQLUFPSOCZ-NHFXJNLRSA-N -1 3 450.516 4.403 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102699252 130245560 /nfs/dbraw/zinc/24/55/60/130245560.db2.gz DRRHAGNZHMYLKO-WOOAAIBNSA-N -1 3 462.527 4.481 50 30 JIEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 ZINC000102868488 130341819 /nfs/dbraw/zinc/34/18/19/130341819.db2.gz ITKDPWFJPSRALM-MOBKVPTQSA-N -1 3 485.521 4.397 50 30 JIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000102880662 130357052 /nfs/dbraw/zinc/35/70/52/130357052.db2.gz FVZPWILAZYICTC-YDJIHCHBSA-N -1 3 492.553 4.490 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102884138 130364933 /nfs/dbraw/zinc/36/49/33/130364933.db2.gz ACJXTLNDHWTGFP-NHFXJNLRSA-N -1 3 480.542 4.412 50 30 JIEAHM C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1 ZINC000036207976 518296231 /nfs/dbraw/zinc/29/62/31/518296231.db2.gz TXGUOUVZDOTGFH-FQEVSTJZSA-N -1 3 467.635 4.127 50 30 JIEAHM COc1ccc(C(C)=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)cc1OC ZINC000020608332 523363003 /nfs/dbraw/zinc/36/30/03/523363003.db2.gz UANBHSGQDFJKQO-FSJBWODESA-N -1 3 490.383 4.396 50 30 JIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)cc1OC ZINC000020608332 523363010 /nfs/dbraw/zinc/36/30/10/523363010.db2.gz UANBHSGQDFJKQO-FSJBWODESA-N -1 3 490.383 4.396 50 30 JIEAHM C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022785478 526178884 /nfs/dbraw/zinc/17/88/84/526178884.db2.gz ARUCSKROOJOHAM-SFHVURJKSA-N -1 3 455.587 4.402 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000001198560 553931525 /nfs/dbraw/zinc/93/15/25/553931525.db2.gz HILKCTDFIGGPQX-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2C1 ZINC000002801585 554353242 /nfs/dbraw/zinc/35/32/42/554353242.db2.gz CXCOOCTVVHIPCY-LLVKDONJSA-N -1 3 459.984 4.363 50 30 JIEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102581 555634977 /nfs/dbraw/zinc/63/49/77/555634977.db2.gz SSGVCCSCIBRJAP-BBATYDOGSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102581 555634979 /nfs/dbraw/zinc/63/49/79/555634979.db2.gz SSGVCCSCIBRJAP-BBATYDOGSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309091 555765687 /nfs/dbraw/zinc/76/56/87/555765687.db2.gz CROOYUMIYXJTLT-QHCPKHFHSA-N -1 3 460.530 4.084 50 30 JIEAHM Cc1cc(C)nc(N=C([N-]S(=O)(=O)Cc2ccccc2)Nc2ccccc2Br)n1 ZINC000017195506 556238036 /nfs/dbraw/zinc/23/80/36/556238036.db2.gz ZEHLNBOIQKQEFJ-UHFFFAOYSA-N -1 3 474.384 4.075 50 30 JIEAHM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000065074612 569657201 /nfs/dbraw/zinc/65/72/01/569657201.db2.gz GXSSFSXGSBXNPI-UHFFFAOYSA-N -1 3 463.559 4.469 50 30 JIEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F ZINC000098042933 569749821 /nfs/dbraw/zinc/74/98/21/569749821.db2.gz UEQIPHYRBDSAFI-GOSISDBHSA-N -1 3 471.300 4.256 50 30 JIEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612385 569777808 /nfs/dbraw/zinc/77/78/08/569777808.db2.gz ATUKQLWNKUPALA-OAQYLSRUSA-N -1 3 496.361 4.500 50 30 JIEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612385 569777809 /nfs/dbraw/zinc/77/78/09/569777809.db2.gz ATUKQLWNKUPALA-OAQYLSRUSA-N -1 3 496.361 4.500 50 30 JIEAHM COc1c([O-])ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1[N+](=O)[O-] ZINC000100986342 569778619 /nfs/dbraw/zinc/77/86/19/569778619.db2.gz VPTPICWVTLYLSQ-FQEVSTJZSA-N -1 3 461.499 4.122 50 30 JIEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000229947346 570042608 /nfs/dbraw/zinc/04/26/08/570042608.db2.gz JKOJYISGDMYYBG-HFVRXERVSA-N -1 3 491.968 4.009 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067003 194374507 /nfs/dbraw/zinc/37/45/07/194374507.db2.gz AIDYNDZWFRGOAV-GOSISDBHSA-N -1 3 464.356 4.330 50 30 JIEAHM CCOc1ccc(N[C@]2(C(=O)OC)C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000102499811 130153530 /nfs/dbraw/zinc/15/35/30/130153530.db2.gz CAQYGMQFBWYVJA-GQQYDREYSA-N -1 3 486.524 4.260 50 30 JIEAHM CCOc1ccc(N[C@]2(C(=O)OC)C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000102499811 130153531 /nfs/dbraw/zinc/15/35/31/130153531.db2.gz CAQYGMQFBWYVJA-GQQYDREYSA-N -1 3 486.524 4.260 50 30 JIEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000102545931 130200792 /nfs/dbraw/zinc/20/07/92/130200792.db2.gz UQXHPJOSOPOSEP-AYWGPLOBSA-N -1 3 460.486 4.124 50 30 JIEAHM Cc1n[nH]c(C)c1C(=O)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102750748 130289664 /nfs/dbraw/zinc/28/96/64/130289664.db2.gz LDBGQOLIWYVTNX-LFVOPCPISA-N -1 3 457.317 4.350 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000009362772 519720769 /nfs/dbraw/zinc/72/07/69/519720769.db2.gz FKNYVYAGIDLYCN-JOCHJYFZSA-N -1 3 457.442 4.336 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009042778 520650806 /nfs/dbraw/zinc/65/08/06/520650806.db2.gz QTLZCFRCZZHASP-YDJIHCHBSA-N -1 3 475.358 4.352 50 30 JIEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002927252 521709554 /nfs/dbraw/zinc/70/95/54/521709554.db2.gz CUFTURFAMUTMKG-IBGZPJMESA-N -1 3 496.423 4.428 50 30 biogenic,in-vitro JIEAHM COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)o2)cc(OC)c1OC ZINC000012349963 522957323 /nfs/dbraw/zinc/95/73/23/522957323.db2.gz LSKWEPSIGXDQEZ-MPBGBICISA-N -1 3 451.479 4.001 50 30 JIEAHM Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001271247 524657993 /nfs/dbraw/zinc/65/79/93/524657993.db2.gz QTEXHINTYZGYAN-UVHMKAGCSA-N -1 3 452.474 4.021 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000009370570 525392398 /nfs/dbraw/zinc/39/23/98/525392398.db2.gz GUYHPMIXRGZSOL-DEOSSOPVSA-N -1 3 472.497 4.445 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000009560057 525396857 /nfs/dbraw/zinc/39/68/57/525396857.db2.gz UAVIKYRNXPTPOK-CJNGLKHVSA-N -1 3 472.335 4.176 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000001198556 553931023 /nfs/dbraw/zinc/93/10/23/553931023.db2.gz HILKCTDFIGGPQX-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001252950 553937736 /nfs/dbraw/zinc/93/77/36/553937736.db2.gz LHEPDWTVZQRHPQ-XODNFHPESA-N -1 3 466.501 4.329 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002851697 554379998 /nfs/dbraw/zinc/37/99/98/554379998.db2.gz JKOKRLNFLAHSOY-UHFFFAOYSA-N -1 3 470.352 4.202 50 30 JIEAHM CCN(CC)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000008872692 554769254 /nfs/dbraw/zinc/76/92/54/554769254.db2.gz CIKWZMLBLPVOQJ-KOEQRZSOSA-N -1 3 475.557 4.416 50 30 JIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1 ZINC000009086833 554888975 /nfs/dbraw/zinc/88/89/75/554888975.db2.gz HVSVRVIBYMBBSH-UHFFFAOYSA-N -1 3 454.515 4.137 50 30 JIEAHM Cc1cc(S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)n2c3ccccc3nc2c1C#N ZINC000009367043 555128897 /nfs/dbraw/zinc/12/88/97/555128897.db2.gz NSDPAVLNOUYNOB-HNNXBMFYSA-N -1 3 464.572 4.403 50 30 JIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(Br)c1 ZINC000020308978 555765352 /nfs/dbraw/zinc/76/53/52/555765352.db2.gz ULFJBXRSONWXBB-LJQANCHMSA-N -1 3 493.785 4.338 50 30 JIEAHM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)cc1 ZINC000018207335 556309987 /nfs/dbraw/zinc/30/99/87/556309987.db2.gz SIKNICNVILPVHH-OUKQBFOZSA-N -1 3 464.499 4.227 50 30 JIEAHM CCCCCCCCS(=O)(=O)[N-]/N=C(\C)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000097958473 569747816 /nfs/dbraw/zinc/74/78/16/569747816.db2.gz SUGVHPXHLILVAR-SCIOUADRSA-N -1 3 461.628 4.370 50 30 JIEAHM COc1cc(Br)cc(C=NN=Cc2cc(Br)cc(OC)c2O)c1[O-] ZINC000252620406 570087189 /nfs/dbraw/zinc/08/71/89/570087189.db2.gz MDLQSZIRQSQTRE-UHFFFAOYSA-N -1 3 458.106 4.093 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000102508639 130162688 /nfs/dbraw/zinc/16/26/88/130162688.db2.gz IYDVOKHASQMHRT-NHFXJNLRSA-N -1 3 450.516 4.491 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102857963 130327779 /nfs/dbraw/zinc/32/77/79/130327779.db2.gz XMUAUSSBINBPLD-SBXHHDGASA-N -1 3 475.497 4.434 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102877279 130350270 /nfs/dbraw/zinc/35/02/70/130350270.db2.gz AWQRTWQOBGPQPT-YDJIHCHBSA-N -1 3 466.515 4.109 50 30 JIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@H](O)Cc1ccccc1 ZINC000036206606 518800624 /nfs/dbraw/zinc/80/06/24/518800624.db2.gz NCPKFMGEMLRCJJ-LJQANCHMSA-N -1 3 461.587 4.252 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1ccccc1[O-] ZINC000002876148 519227421 /nfs/dbraw/zinc/22/74/21/519227421.db2.gz ZUOICABHEQNKOT-UHFFFAOYSA-N -1 3 472.592 4.423 50 30 JIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000009272974 522919571 /nfs/dbraw/zinc/91/95/71/522919571.db2.gz HTEMSOHSTLRDKO-HSZRJFAPSA-N -1 3 458.470 4.142 50 30 JIEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1 ZINC000022745883 524872722 /nfs/dbraw/zinc/87/27/22/524872722.db2.gz SARZSQAIFYWEDF-YSMPRRRNSA-N -1 3 487.965 4.312 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000012389109 525399806 /nfs/dbraw/zinc/39/98/06/525399806.db2.gz RHLWEISRBKNQDQ-JLCFBVMHSA-N -1 3 478.505 4.084 50 30 JIEAHM Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000001273998 553939499 /nfs/dbraw/zinc/93/94/99/553939499.db2.gz ICZWIENUFIGHEA-MZJWZYIUSA-N -1 3 471.542 4.204 50 30 JIEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002393257 554180399 /nfs/dbraw/zinc/18/03/99/554180399.db2.gz QVMSGSQXLASTCU-QHCPKHFHSA-N -1 3 492.519 4.264 50 30 JIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Br)cc1 ZINC000009158627 554948295 /nfs/dbraw/zinc/94/82/95/554948295.db2.gz ODJPFBRSDRYYNI-HNNXBMFYSA-N -1 3 452.102 4.096 50 30 JIEAHM C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000009595753 555412152 /nfs/dbraw/zinc/41/21/52/555412152.db2.gz AFYCHUCIXNGLEE-MRXNPFEDSA-N -1 3 466.607 4.272 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309707 555767325 /nfs/dbraw/zinc/76/73/25/555767325.db2.gz OIVKUSDCRQYPLJ-QHCPKHFHSA-N -1 3 452.551 4.054 50 30 JIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000018197097 556303785 /nfs/dbraw/zinc/30/37/85/556303785.db2.gz LNOOLINBEQYGFW-FPTDNZKUSA-N -1 3 477.517 4.108 50 30 JIEAHM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)cc1 ZINC000100820049 569770782 /nfs/dbraw/zinc/77/07/82/569770782.db2.gz SIKNICNVILPVHH-SEYXRHQNSA-N -1 3 464.499 4.227 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000101925777 569808010 /nfs/dbraw/zinc/80/80/10/569808010.db2.gz JETLWVKSVWTZGC-ZQBYOIRZSA-N -1 3 491.968 4.009 50 30 JIEAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000102761482 569822267 /nfs/dbraw/zinc/82/22/67/569822267.db2.gz NTZYRNMWDDLBAP-DSNGMDLFSA-N -1 3 453.498 4.398 50 30 JIEAHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004100113 194377288 /nfs/dbraw/zinc/37/72/88/194377288.db2.gz JPIPMNAMKCZDTH-BPDXMKQKSA-N -1 3 497.374 4.231 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000004764421 194396681 /nfs/dbraw/zinc/39/66/81/194396681.db2.gz JETLWVKSVWTZGC-FOPRYUNUSA-N -1 3 491.968 4.009 50 30 JIEAHM C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)CC(C)C ZINC000036207589 128298058 /nfs/dbraw/zinc/29/80/58/128298058.db2.gz QGPJTCBVKIUHKH-INIZCTEOSA-N -1 3 462.015 4.327 50 30 JIEAHM CC(C)C(=O)C1=C([O-])C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000058312272 195377050 /nfs/dbraw/zinc/37/70/50/195377050.db2.gz KSFKDDZBDGHYTC-SFHVURJKSA-N -1 3 467.465 4.234 50 30 JIEAHM CC(C)C([O-])=C1C(=O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000058312272 195377051 /nfs/dbraw/zinc/37/70/51/195377051.db2.gz KSFKDDZBDGHYTC-SFHVURJKSA-N -1 3 467.465 4.234 50 30 JIEAHM C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cc(=O)[n-]c(C)n2)ccc1Cl ZINC000009544689 518820085 /nfs/dbraw/zinc/82/00/85/518820085.db2.gz IEXYSJZQMFTZSU-UHFFFAOYSA-N -1 3 493.372 4.019 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)o2)cc(OC)c1OC ZINC000012349970 522921815 /nfs/dbraw/zinc/92/18/15/522921815.db2.gz LSKWEPSIGXDQEZ-YUNKPMOVSA-N -1 3 451.479 4.001 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009320219 525221616 /nfs/dbraw/zinc/22/16/16/525221616.db2.gz YFVPNIZBGXEEMC-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000009380558 525223280 /nfs/dbraw/zinc/22/32/80/525223280.db2.gz QKJWFCODHHCCQK-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1[O-] ZINC000001117391 553910491 /nfs/dbraw/zinc/91/04/91/553910491.db2.gz VJXVYJOTTBBSGM-UHFFFAOYSA-N -1 3 492.342 4.172 50 30 JIEAHM COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001457724 553974755 /nfs/dbraw/zinc/97/47/55/553974755.db2.gz KFKFVMWHVPFRJL-HXUWFJFHSA-N -1 3 475.383 4.144 50 30 JIEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(Cn3cc(Br)cn3)cc1)CCC2 ZINC000002792975 554348615 /nfs/dbraw/zinc/34/86/15/554348615.db2.gz LTMJVSMAHRALDE-UHFFFAOYSA-N -1 3 486.420 4.243 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009007706 554861030 /nfs/dbraw/zinc/86/10/30/554861030.db2.gz OBNKJWHTMNZDID-HXUWFJFHSA-N -1 3 466.515 4.266 50 30 JIEAHM Cc1ccccc1CN(CC1CCC(C(=O)N[O-])CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000009490438 555265806 /nfs/dbraw/zinc/26/58/06/555265806.db2.gz GDDOTYIRQNSNFC-UHFFFAOYSA-N -1 3 495.439 4.260 50 30 JIEAHM CCCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308962 555765365 /nfs/dbraw/zinc/76/53/65/555765365.db2.gz YHFZIXUQSRHBKZ-QFIPXVFZSA-N -1 3 472.969 4.364 50 30 JIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000018198563 556305566 /nfs/dbraw/zinc/30/55/66/556305566.db2.gz XLKABQAYGXKAJZ-QKKBWIMNSA-N -1 3 477.517 4.108 50 30 JIEAHM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019536317 556353305 /nfs/dbraw/zinc/35/33/05/556353305.db2.gz GWPFFRCJJVYBJB-SFHVURJKSA-N -1 3 450.329 4.083 50 30 biogenic,in-vitro JIEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000013130392 556355478 /nfs/dbraw/zinc/35/54/78/556355478.db2.gz LGMHPTBTAJXQGA-WOOPDLCSSA-N -1 3 464.474 4.218 50 30 JIEAHM C=CCn1c(C)cc(C(=O)COC(=O)c2cccc([N-]S(=O)(=O)Cc3ccccc3)c2)c1C ZINC000040150455 569819614 /nfs/dbraw/zinc/81/96/14/569819614.db2.gz PJIQXSWTJARCEX-UHFFFAOYSA-N -1 3 466.559 4.273 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000104107541 569841006 /nfs/dbraw/zinc/84/10/06/569841006.db2.gz WJSFZOLFFTUEAW-JBCNATCCSA-N -1 3 487.394 4.221 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102572964 130214848 /nfs/dbraw/zinc/21/48/48/130214848.db2.gz HVQHCBMKMLWBBL-YDJIHCHBSA-N -1 3 457.368 4.213 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000102867539 130340536 /nfs/dbraw/zinc/34/05/36/130340536.db2.gz WWZRIMOGBSFPBN-HOGKFDNTSA-N -1 3 460.442 4.238 50 30 JIEAHM C=CCn1c(SCC(=O)N2CCc3cc(Br)ccc32)nnc1-c1ccccc1[O-] ZINC000009189646 519203191 /nfs/dbraw/zinc/20/31/91/519203191.db2.gz ODCUSIHWIOIACZ-UHFFFAOYSA-N -1 3 471.380 4.281 50 30 JIEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000020560996 520210368 /nfs/dbraw/zinc/21/03/68/520210368.db2.gz ZCBANYVKKBWWQY-GCKAQTDUSA-N -1 3 491.968 4.011 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@H]1c1cccc(Cl)c1 ZINC000009184981 520649518 /nfs/dbraw/zinc/64/95/18/520649518.db2.gz UBXXWDDWKMMHJZ-IAMBOQNYSA-N -1 3 466.969 4.060 50 30 JIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000009313431 521239726 /nfs/dbraw/zinc/23/97/26/521239726.db2.gz SKPBHOCVOXAVMJ-HSZRJFAPSA-N -1 3 460.486 4.280 50 30 JIEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000009313432 521267425 /nfs/dbraw/zinc/26/74/25/521267425.db2.gz SKPBHOCVOXAVMJ-QHCPKHFHSA-N -1 3 460.486 4.280 50 30 JIEAHM CCOC(=O)c1ccc(NC(=O)CCCC(=O)OC/C(=N/[O-])c2ccc(Br)cc2)cc1 ZINC000009193508 521491760 /nfs/dbraw/zinc/49/17/60/521491760.db2.gz KPEHNUBSLKTQBN-PLRJNAJWSA-N -1 3 491.338 4.156 50 30 JIEAHM COc1cc(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OC/C=C/c1ccccc1 ZINC000020228572 521991186 /nfs/dbraw/zinc/99/11/86/521991186.db2.gz LYXZCNZDTAGRIW-RTXINRTRSA-N -1 3 467.503 4.008 50 30 JIEAHM COCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000009720581 523785951 /nfs/dbraw/zinc/78/59/51/523785951.db2.gz BZRDHTRFJSIGLX-RDTAYAABSA-N -1 3 463.353 4.414 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1 ZINC000012390559 525233038 /nfs/dbraw/zinc/23/30/38/525233038.db2.gz AVSXJGRPRLYXLD-LHSJRXKWSA-N -1 3 478.505 4.084 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009320221 525389575 /nfs/dbraw/zinc/38/95/75/525389575.db2.gz YFVPNIZBGXEEMC-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1cccc(C([O-])=Cc2nc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3[nH]c2=O)c1 ZINC000015974323 525779227 /nfs/dbraw/zinc/77/92/27/525779227.db2.gz LHKYOBSBGVWZQW-HAHDFKILSA-N -1 3 475.932 4.452 50 30 biogenic JIEAHM N#Cc1c([N-]C(=S)NC(=O)c2cc(I)ccc2Cl)sc2c1CCC2 ZINC000000678897 553752055 /nfs/dbraw/zinc/75/20/55/553752055.db2.gz VFUJZHNSLATPDU-UHFFFAOYSA-N -1 3 487.775 4.493 50 30 JIEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001242548 553937428 /nfs/dbraw/zinc/93/74/28/553937428.db2.gz CMJHZTDLFVYUTB-LGJNPRDNSA-N -1 3 477.933 4.241 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000002856005 554382940 /nfs/dbraw/zinc/38/29/40/554382940.db2.gz RNHLVFJWJYWNFA-UHFFFAOYSA-N -1 3 466.386 4.095 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)nnc1-c1ccccc1[O-] ZINC000002858966 554385317 /nfs/dbraw/zinc/38/53/17/554385317.db2.gz VAIKVQSVVIKVPZ-UHFFFAOYSA-N -1 3 472.954 4.398 50 30 JIEAHM CCOC([O-])=NC(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(C(F)(F)F)c1C#N ZINC000006378729 554532869 /nfs/dbraw/zinc/53/28/69/554532869.db2.gz NEDGZBMLYSQSKP-UHFFFAOYSA-N -1 3 469.441 4.021 50 30 JIEAHM CCOC(=O)[N-]C(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(C(F)(F)F)c1C#N ZINC000006378729 554532872 /nfs/dbraw/zinc/53/28/72/554532872.db2.gz NEDGZBMLYSQSKP-UHFFFAOYSA-N -1 3 469.441 4.021 50 30 JIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000008430219 554583188 /nfs/dbraw/zinc/58/31/88/554583188.db2.gz HZGJZOSCLUNEGL-GOSISDBHSA-N -1 3 450.329 4.084 50 30 JIEAHM Cc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)CC2CCC(C(=O)N[O-])CC2)cc1 ZINC000009490437 555265905 /nfs/dbraw/zinc/26/59/05/555265905.db2.gz CHVAJEIBXJBFES-UHFFFAOYSA-N -1 3 495.439 4.260 50 30 JIEAHM CCOC(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCC)c1C ZINC000013958417 555661763 /nfs/dbraw/zinc/66/17/63/555661763.db2.gz PZZQYSDVUSTTDQ-UHFFFAOYSA-N -1 3 453.332 4.181 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1ccc(C)cc1 ZINC000020309286 555766177 /nfs/dbraw/zinc/76/61/77/555766177.db2.gz PEAAYRLEBINWSH-OAQYLSRUSA-N -1 3 487.394 4.383 50 30 JIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 ZINC000012525212 555994033 /nfs/dbraw/zinc/99/40/33/555994033.db2.gz UXQJWQRCLAYXMB-UHFFFAOYSA-N -1 3 483.450 4.445 50 30 JIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026459173 556254518 /nfs/dbraw/zinc/25/45/18/556254518.db2.gz YGQDEIJBZYEVEX-FQEVSTJZSA-N -1 3 452.394 4.114 50 30 JIEAHM C=CCN(C(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000018153560 556294775 /nfs/dbraw/zinc/29/47/75/556294775.db2.gz QCQXXFJUWQEZDI-UHFFFAOYSA-N -1 3 451.939 4.074 50 30 JIEAHM C=CCN(C(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000018153560 556294781 /nfs/dbraw/zinc/29/47/81/556294781.db2.gz QCQXXFJUWQEZDI-UHFFFAOYSA-N -1 3 451.939 4.074 50 30 JIEAHM COc1cc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc(Br)c1[O-] ZINC000019791174 556370805 /nfs/dbraw/zinc/37/08/05/556370805.db2.gz QTLDMFNCSXKRJZ-MFKUBSTISA-N -1 3 454.368 4.468 50 30 JIEAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000032774491 556490654 /nfs/dbraw/zinc/49/06/54/556490654.db2.gz YFVYPWPBANNAFN-LBPRGKRZSA-N -1 3 450.911 4.165 50 30 JIEAHM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000101057216 569780636 /nfs/dbraw/zinc/78/06/36/569780636.db2.gz ZNOLICLNGBVYTO-WOOAAIBNSA-N -1 3 480.274 4.379 50 30 JIEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102927993 569827001 /nfs/dbraw/zinc/82/70/01/569827001.db2.gz GTUZGIPEGPTIKQ-JBCNATCCSA-N -1 3 480.542 4.499 50 30 JIEAHM CCOc1cc(C=NNc2nc3ccccc3[nH]2)c([O-])c(C=[NH+][N-]c2nc3ccccc3[nH]2)c1 ZINC000252638106 570090224 /nfs/dbraw/zinc/09/02/24/570090224.db2.gz XZJFUTFVLPJSGO-UHFFFAOYSA-N -1 3 454.494 4.436 50 30 JIEAHM Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1cccc([O-])c1 ZINC000334157999 570184160 /nfs/dbraw/zinc/18/41/60/570184160.db2.gz HJVXIVUQVWPUAH-QLRPSHSOSA-N -1 3 477.933 4.023 50 30 JIEAHM CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)cc1 ZINC000020665098 195198173 /nfs/dbraw/zinc/19/81/73/195198173.db2.gz DPTJQYMCSIGUBB-UHFFFAOYSA-N -1 3 456.539 4.393 50 30 JIEAHM CC(C)C(=O)C1=C([O-])C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000058312269 195377092 /nfs/dbraw/zinc/37/70/92/195377092.db2.gz KSFKDDZBDGHYTC-GOSISDBHSA-N -1 3 467.465 4.234 50 30 JIEAHM CC(C)C([O-])=C1C(=O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000058312269 195377093 /nfs/dbraw/zinc/37/70/93/195377093.db2.gz KSFKDDZBDGHYTC-GOSISDBHSA-N -1 3 467.465 4.234 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102491820 130146235 /nfs/dbraw/zinc/14/62/35/130146235.db2.gz DDZAVKMNCRHCLJ-ZHHPLPSFSA-N -1 3 457.482 4.498 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000102925368 130395465 /nfs/dbraw/zinc/39/54/65/130395465.db2.gz SWHVYESPLFTUND-NHFXJNLRSA-N -1 3 450.516 4.403 50 30 JIEAHM C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1 ZINC000032944918 519187699 /nfs/dbraw/zinc/18/76/99/519187699.db2.gz SICSROLUWSSDTD-UHFFFAOYSA-N -1 3 497.602 4.037 50 30 JIEAHM C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1[O-] ZINC000009235157 519217859 /nfs/dbraw/zinc/21/78/59/519217859.db2.gz PABIWNFJLXYLAA-UHFFFAOYSA-N -1 3 485.997 4.058 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@@H]1c1cccc(Cl)c1 ZINC000009184987 520647652 /nfs/dbraw/zinc/64/76/52/520647652.db2.gz UBXXWDDWKMMHJZ-HFEWCJDKSA-N -1 3 466.969 4.060 50 30 JIEAHM COc1cc(/C=C\C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc(Br)c1[O-] ZINC000033466970 521981128 /nfs/dbraw/zinc/98/11/28/521981128.db2.gz XULOYWQYLAAJCA-WTKPLQERSA-N -1 3 460.324 4.061 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380439 523564984 /nfs/dbraw/zinc/56/49/84/523564984.db2.gz ADSYONFDAPWKNG-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1 ZINC000012389635 525400199 /nfs/dbraw/zinc/40/01/99/525400199.db2.gz OGPGFLBFYTZVFQ-QKFKETGDSA-N -1 3 478.505 4.084 50 30 JIEAHM Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1[O-] ZINC000001893469 554001025 /nfs/dbraw/zinc/00/10/25/554001025.db2.gz NUHZVFYRNCMOJI-RPPGKUMJSA-N -1 3 493.365 4.189 50 30 JIEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)nnc1-c1ccc(Cl)cc1 ZINC000008897449 554787747 /nfs/dbraw/zinc/78/77/47/554787747.db2.gz YEKOHQHEUUTORJ-UHFFFAOYSA-N -1 3 487.994 4.470 50 30 JIEAHM COc1cc(C=C2SC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1C#N ZINC000009234121 555007586 /nfs/dbraw/zinc/00/75/86/555007586.db2.gz QRRZVGGJRJAFOQ-LZYBPNLTSA-N -1 3 492.294 4.074 50 30 JIEAHM Cc1cc(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)n2c3ccccc3nc2c1C#N ZINC000009367045 555128882 /nfs/dbraw/zinc/12/88/82/555128882.db2.gz NSDPAVLNOUYNOB-OAHLLOKOSA-N -1 3 464.572 4.403 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1 ZINC000020309697 555767283 /nfs/dbraw/zinc/76/72/83/555767283.db2.gz VGHADSGZRUGOAM-QHCPKHFHSA-N -1 3 466.578 4.228 50 30 JIEAHM COc1cc(C(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1[O-] ZINC000023165267 556026444 /nfs/dbraw/zinc/02/64/44/556026444.db2.gz FXAUDLJHBKRAPR-IZZDOVSWSA-N -1 3 454.500 4.382 50 30 JIEAHM Cc1ccc(C)c(NC(=O)C(=O)C=C([O-])c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)c1 ZINC000100721577 569767675 /nfs/dbraw/zinc/76/76/75/569767675.db2.gz WGIUZEXOKORMPL-UHFFFAOYSA-N -1 3 466.493 4.302 50 30 JIEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCc4ccccc4Cl)cc3[nH]c2=O)cc1 ZINC000101356800 569794189 /nfs/dbraw/zinc/79/41/89/569794189.db2.gz GDRBQMSVAYCSGP-XKZIYDEJSA-N -1 3 461.905 4.409 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102864779 569825680 /nfs/dbraw/zinc/82/56/80/569825680.db2.gz MWDQVARGDGHSHG-VFJWVMJUSA-N -1 3 460.442 4.238 50 30 JIEAHM COc1ccc(Nc2nc(N=NCc3ccccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000252633865 570089610 /nfs/dbraw/zinc/08/96/10/570089610.db2.gz WHOYGWFVSNRUSC-UHFFFAOYSA-N -1 3 472.465 4.427 50 30 JIEAHM COc1ccc(CN(CC2CCC(C(=O)N[O-])CC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000020665291 195198473 /nfs/dbraw/zinc/19/84/73/195198473.db2.gz LHWUDZLCYQLQFK-UHFFFAOYSA-N -1 3 488.650 4.495 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000102534254 130188499 /nfs/dbraw/zinc/18/84/99/130188499.db2.gz NAGWMTNKEUWCHZ-NXLSWJSLSA-N -1 3 472.497 4.289 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102615819 130224676 /nfs/dbraw/zinc/22/46/76/130224676.db2.gz NXQTZJQAEDZLRZ-NXLSWJSLSA-N -1 3 475.497 4.347 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102800808 130310042 /nfs/dbraw/zinc/31/00/42/130310042.db2.gz JQDZDUMKGIAKNK-MOBKVPTQSA-N -1 3 460.442 4.238 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102884136 130365004 /nfs/dbraw/zinc/36/50/04/130365004.db2.gz ACJXTLNDHWTGFP-YDJIHCHBSA-N -1 3 480.542 4.412 50 30 JIEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000009559959 520777742 /nfs/dbraw/zinc/77/77/42/520777742.db2.gz YDNNZNOXPPBIMH-HOCLYGCPSA-N -1 3 471.937 4.466 50 30 JIEAHM COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N([O-])C(=O)NC2CCCCC2)cc1OC ZINC000015134550 523440008 /nfs/dbraw/zinc/44/00/08/523440008.db2.gz LVACLCXUCAFZML-ZFJBLLOBSA-N -1 3 466.629 4.210 50 30 JIEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000006199014 527117665 /nfs/dbraw/zinc/11/76/65/527117665.db2.gz PPKOLSBCJFQMSI-KRWDZBQOSA-N -1 3 470.982 4.281 50 30 JIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102622482 536658650 /nfs/dbraw/zinc/65/86/50/536658650.db2.gz AVLAGYQFVAODRC-ZHHPLPSFSA-N -1 3 490.468 4.247 50 30 JIEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)c1 ZINC000000856624 553800606 /nfs/dbraw/zinc/80/06/06/553800606.db2.gz OFPCNEROXTZTFZ-JOCHJYFZSA-N -1 3 460.442 4.395 50 30 JIEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)c1 ZINC000008400609 554575800 /nfs/dbraw/zinc/57/58/00/554575800.db2.gz DMIIDXSDAPTVHQ-VAWYXSNFSA-N -1 3 464.499 4.227 50 30 JIEAHM C=CCc1ccc(OCc2ccc(C(=O)[N-]c3sc(C(N)=O)c(C)c3C(=O)OCC)o2)c(OC)c1 ZINC000008432186 554585363 /nfs/dbraw/zinc/58/53/63/554585363.db2.gz DXFMYBSSHKPWMI-UHFFFAOYSA-N -1 3 498.557 4.494 50 30 JIEAHM COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(I)c1[O-] ZINC000008452083 554598000 /nfs/dbraw/zinc/59/80/00/554598000.db2.gz FSPKIPHIJAJEIJ-ZYVCTYRMSA-N -1 3 466.300 4.239 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000008964623 554838773 /nfs/dbraw/zinc/83/87/73/554838773.db2.gz CVYCNRBYABODFN-QHCPKHFHSA-N -1 3 473.481 4.360 50 30 biogenic JIEAHM CCOc1cccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)s3)S2)c1 ZINC000008984520 554848416 /nfs/dbraw/zinc/84/84/16/554848416.db2.gz QSMWFOOUNFLHOB-QHBIDGPYSA-N -1 3 450.973 4.141 50 30 JIEAHM O=C1[N-]/C(=N/N=C/c2ccc(N3CCOCC3)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000009087024 554889266 /nfs/dbraw/zinc/88/92/66/554889266.db2.gz MFFPBKZVRROHNR-CPUXBYDOSA-N -1 3 476.574 4.002 50 30 JIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(Br)ccc1O ZINC000018195678 556302678 /nfs/dbraw/zinc/30/26/78/556302678.db2.gz HRUZDRZUSIGSOG-SFHVURJKSA-N -1 3 452.308 4.198 50 30 JIEAHM CCOC(=O)C(=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100206173 569755321 /nfs/dbraw/zinc/75/53/21/569755321.db2.gz ZVXNXLVKKYGEOH-NJNXFGOHSA-N -1 3 462.418 4.384 50 30 JIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000101287162 569789245 /nfs/dbraw/zinc/78/92/45/569789245.db2.gz ANNBZWZNSNNUMY-NXLSWJSLSA-N -1 3 472.497 4.290 50 30 JIEAHM COc1cccc([C@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2cccc(Br)c2)c1OC ZINC000058306418 195376747 /nfs/dbraw/zinc/37/67/47/195376747.db2.gz BTIITECXVBYBAB-SFHVURJKSA-N -1 3 458.308 4.345 50 30 JIEAHM COc1cccc([C@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2cccc(Br)c2)c1OC ZINC000058306418 195376749 /nfs/dbraw/zinc/37/67/49/195376749.db2.gz BTIITECXVBYBAB-SFHVURJKSA-N -1 3 458.308 4.345 50 30 JIEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000013940981 518000983 /nfs/dbraw/zinc/00/09/83/518000983.db2.gz CFTYILRFCDYAMM-TZFGQJNGSA-N -1 3 487.350 4.394 50 30 JIEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055109 520702844 /nfs/dbraw/zinc/70/28/44/520702844.db2.gz NRHGPSWJYIJZMG-IBGZPJMESA-N -1 3 464.356 4.475 50 30 JIEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000011847607 520775380 /nfs/dbraw/zinc/77/53/80/520775380.db2.gz JETLWVKSVWTZGC-GCKAQTDUSA-N -1 3 491.968 4.009 50 30 JIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000012409979 522966166 /nfs/dbraw/zinc/96/61/66/522966166.db2.gz ZDPQOFSWVWFFKL-JEOXALJRSA-N -1 3 454.508 4.136 50 30 JIEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)NCCCN2CCCC2=O)n1 ZINC000012446208 524578167 /nfs/dbraw/zinc/57/81/67/524578167.db2.gz ULPULBNCHZUXIA-UHFFFAOYSA-N -1 3 478.384 4.002 50 30 JIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1OC ZINC000012408715 525430139 /nfs/dbraw/zinc/43/01/39/525430139.db2.gz ROYAQOKIEQYAGS-BBATYDOGSA-N -1 3 454.508 4.136 50 30 JIEAHM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])C2c2ccccc2[N+](=O)[O-])cc1 ZINC000008854952 554750503 /nfs/dbraw/zinc/75/05/03/554750503.db2.gz PCGUOESCPVLRLK-OAQYLSRUSA-N -1 3 452.463 4.127 50 30 JIEAHM COc1cc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)ccc1O ZINC000008872100 554768329 /nfs/dbraw/zinc/76/83/29/554768329.db2.gz MLPKWFSRHFVUIS-ZVHZXABRSA-N -1 3 472.465 4.427 50 30 JIEAHM CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020310052 555767924 /nfs/dbraw/zinc/76/79/24/555767924.db2.gz VGFWRBSBPLUIQI-XMMPIXPASA-N -1 3 466.578 4.328 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(C(C)C)cc1 ZINC000020310136 555768126 /nfs/dbraw/zinc/76/81/26/555768126.db2.gz WXIXVDOZUZPYOY-XMMPIXPASA-N -1 3 466.578 4.444 50 30 JIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026459184 556254570 /nfs/dbraw/zinc/25/45/70/556254570.db2.gz GABIHOGOYJARHF-FQEVSTJZSA-N -1 3 452.394 4.114 50 30 JIEAHM COc1cc(OC)c([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000018196521 556303400 /nfs/dbraw/zinc/30/34/00/556303400.db2.gz BOUZHYWDRPKPCS-WLRWDXFRSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc(OC)c([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000018196521 556303403 /nfs/dbraw/zinc/30/34/03/556303403.db2.gz BOUZHYWDRPKPCS-WLRWDXFRSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2cccc(OCc3cccc(Cl)c3)c2)c1 ZINC000032575604 556445624 /nfs/dbraw/zinc/44/56/24/556445624.db2.gz QHTOTDQBLDKEKP-OYKKKHCWSA-N -1 3 460.939 4.249 50 30 JIEAHM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000032682231 556470151 /nfs/dbraw/zinc/47/01/51/556470151.db2.gz DJBVLTVGTOIFEH-GOSISDBHSA-N -1 3 460.515 4.171 50 30 JIEAHM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(OC)c3[O-])cc2)CC1 ZINC000100025116 569751352 /nfs/dbraw/zinc/75/13/52/569751352.db2.gz NCNLEBFAIOADJT-BUVRLJJBSA-N -1 3 460.372 4.363 50 30 JIEAHM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1 ZINC000040287440 569823723 /nfs/dbraw/zinc/82/37/23/569823723.db2.gz PNMZLPNCWUJNSB-OAQYLSRUSA-N -1 3 459.333 4.325 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000104089521 569840633 /nfs/dbraw/zinc/84/06/33/569840633.db2.gz RCFNIHZKGVUJHH-HOGKFDNTSA-N -1 3 460.442 4.238 50 30 JIEAHM Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1N=Cc1ccccc1[O-] ZINC000334158161 570184243 /nfs/dbraw/zinc/18/42/43/570184243.db2.gz UWWNRWMDAFPUTN-UHFFFAOYSA-N -1 3 477.933 4.023 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102543166 130199561 /nfs/dbraw/zinc/19/95/61/130199561.db2.gz XIHCPGZJCFDIHP-YDJIHCHBSA-N -1 3 450.516 4.491 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102611736 130223494 /nfs/dbraw/zinc/22/34/94/130223494.db2.gz QFJMHYISERKNKR-MOBKVPTQSA-N -1 3 460.442 4.238 50 30 JIEAHM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000102886469 130367655 /nfs/dbraw/zinc/36/76/55/130367655.db2.gz ROVZIWYOBXMVFD-YDJIHCHBSA-N -1 3 451.862 4.342 50 30 JIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@@H](O)Cc1ccccc1 ZINC000036206607 518801390 /nfs/dbraw/zinc/80/13/90/518801390.db2.gz NCPKFMGEMLRCJJ-IBGZPJMESA-N -1 3 461.587 4.252 50 30 JIEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167234 518876126 /nfs/dbraw/zinc/87/61/26/518876126.db2.gz NHJJQAHERCAWBF-UHFFFAOYSA-N -1 3 458.580 4.441 50 30 JIEAHM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000011865351 520849426 /nfs/dbraw/zinc/84/94/26/520849426.db2.gz RKMRXWQWOIRPOQ-MYBWFIKISA-N -1 3 484.552 4.188 50 30 JIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc(OC)c1OC ZINC000012409981 522964610 /nfs/dbraw/zinc/96/46/10/522964610.db2.gz ZDPQOFSWVWFFKL-NSPYISDASA-N -1 3 454.508 4.136 50 30 JIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000009560060 525229513 /nfs/dbraw/zinc/22/95/13/525229513.db2.gz UAVIKYRNXPTPOK-XJKSGUPXSA-N -1 3 472.335 4.176 50 30 JIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009088695 525393226 /nfs/dbraw/zinc/39/32/26/525393226.db2.gz XBFKZILCQVJSKF-QFIPXVFZSA-N -1 3 460.442 4.395 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(Br)c3)nc(N3CCCC3)n2)cc1 ZINC000014921286 527369067 /nfs/dbraw/zinc/36/90/67/527369067.db2.gz VXHCQAKYROUIAX-LPYMAVHISA-N -1 3 483.330 4.332 50 30 JIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102622488 536658722 /nfs/dbraw/zinc/65/87/22/536658722.db2.gz AVLAGYQFVAODRC-AYWGPLOBSA-N -1 3 490.468 4.247 50 30 JIEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc([N+](=O)[O-])cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000008770981 554670955 /nfs/dbraw/zinc/67/09/55/554670955.db2.gz BMEOGNYYLVWAEE-UHFFFAOYSA-N -1 3 472.509 4.315 50 30 JIEAHM N#Cc1c([N-]C(=O)COC(=O)Cn2cnc3ccccc32)oc(-c2ccco2)c1-c1ccco1 ZINC000009540114 555332640 /nfs/dbraw/zinc/33/26/40/555332640.db2.gz JGSRUOVANZJMAF-UHFFFAOYSA-N -1 3 456.414 4.203 50 30 JIEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102583 555634804 /nfs/dbraw/zinc/63/48/04/555634804.db2.gz SSGVCCSCIBRJAP-VOJFVSQTSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000020102583 555634806 /nfs/dbraw/zinc/63/48/06/555634806.db2.gz SSGVCCSCIBRJAP-VOJFVSQTSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1 ZINC000020309694 555767398 /nfs/dbraw/zinc/76/73/98/555767398.db2.gz VGHADSGZRUGOAM-HSZRJFAPSA-N -1 3 466.578 4.228 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccs2)cc(OC)c1OC ZINC000018198579 556305917 /nfs/dbraw/zinc/30/59/17/556305917.db2.gz QZZRCOFMXNWVJT-WLRWDXFRSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2sccc2C)cc(OC)c1OC ZINC000018199150 556306852 /nfs/dbraw/zinc/30/68/52/556306852.db2.gz HSDGLMQWUGUEKH-BUXKBTBVSA-N -1 3 467.547 4.469 50 30 JIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313255 569792051 /nfs/dbraw/zinc/79/20/51/569792051.db2.gz NDVYKEWDGINUQZ-AYWGPLOBSA-N -1 3 460.486 4.491 50 30 JIEAHM CC(C)c1ccc(S(=O)(=O)N(CCCC(=O)N[O-])Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000020665120 195198133 /nfs/dbraw/zinc/19/81/33/195198133.db2.gz LRXJCMMUYDOEBK-UHFFFAOYSA-N -1 3 458.502 4.305 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102561241 130209343 /nfs/dbraw/zinc/20/93/43/130209343.db2.gz QRHSRHFYHBBRCL-HOGKFDNTSA-N -1 3 460.442 4.238 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102583544 130216815 /nfs/dbraw/zinc/21/68/15/130216815.db2.gz GXQFTBXRUUNDTR-NXLSWJSLSA-N -1 3 475.497 4.347 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102873729 130345694 /nfs/dbraw/zinc/34/56/94/130345694.db2.gz CGTVTQIEYPTVFN-HOGKFDNTSA-N -1 3 456.970 4.421 50 30 JIEAHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1)S(C)(=O)=O ZINC000002873101 518809106 /nfs/dbraw/zinc/80/91/06/518809106.db2.gz XUAOMUHSKWXJLB-UHFFFAOYSA-N -1 3 499.614 4.000 50 30 JIEAHM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(CC)s2)c1 ZINC000009725453 518814413 /nfs/dbraw/zinc/81/44/13/518814413.db2.gz GZZZKXILDMGBKH-UHFFFAOYSA-N -1 3 493.010 4.396 50 30 JIEAHM COc1cc(/C=C/C(=O)c2cccc(S(=O)(=O)NC3CCCCCC3)c2)cc(OC)c1[O-] ZINC000016385326 521939699 /nfs/dbraw/zinc/93/96/99/521939699.db2.gz HAFIRKFXSZZNMD-OUKQBFOZSA-N -1 3 459.564 4.307 50 30 JIEAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC#N ZINC000012363404 521973115 /nfs/dbraw/zinc/97/31/15/521973115.db2.gz OMGRYTDOPFTCQB-WQRHYEAKSA-N -1 3 473.963 4.106 50 30 JIEAHM COc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)NC2CCCCC2)cc1OC ZINC000015134552 523440055 /nfs/dbraw/zinc/44/00/55/523440055.db2.gz LVACLCXUCAFZML-MNOULKQQSA-N -1 3 466.629 4.210 50 30 JIEAHM COc1cccc(C([O-])=Cc2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3[nH]c2=O)c1 ZINC000015974357 525780099 /nfs/dbraw/zinc/78/00/99/525780099.db2.gz GGMWDDACEOKPOP-JLPGSUDCSA-N -1 3 455.514 4.107 50 30 biogenic JIEAHM CCOC(=O)c1ccc(Cc2sc(NN=Cc3ccc(Cl)cc3Cl)nc2[O-])cc1 ZINC000001183303 553929714 /nfs/dbraw/zinc/92/97/14/553929714.db2.gz ZZNSGSAFCPSVDE-HPMPDSITSA-N -1 3 450.347 4.334 50 30 JIEAHM COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1[O-] ZINC000002884841 554405834 /nfs/dbraw/zinc/40/58/34/554405834.db2.gz KWPFWLJJVGDPOB-KRWDZBQOSA-N -1 3 498.704 4.013 50 30 JIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009007707 554860918 /nfs/dbraw/zinc/86/09/18/554860918.db2.gz OBNKJWHTMNZDID-FQEVSTJZSA-N -1 3 466.515 4.266 50 30 JIEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309991 555767639 /nfs/dbraw/zinc/76/76/39/555767639.db2.gz GTZJFKAKFMOKIX-XMMPIXPASA-N -1 3 464.562 4.104 50 30 JIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000020310006 555767714 /nfs/dbraw/zinc/76/77/14/555767714.db2.gz AVEYTFRZZXVOAX-XMMPIXPASA-N -1 3 466.578 4.326 50 30 JIEAHM C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309988 555767750 /nfs/dbraw/zinc/76/77/50/555767750.db2.gz GTZJFKAKFMOKIX-DEOSSOPVSA-N -1 3 464.562 4.104 50 30 JIEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000102006751 569808927 /nfs/dbraw/zinc/80/89/27/569808927.db2.gz CFTYILRFCDYAMM-SLIIYKDFSA-N -1 3 487.350 4.394 50 30 JIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 ZINC000103854579 569838442 /nfs/dbraw/zinc/83/84/42/569838442.db2.gz VAWPUHLTECJVEN-ZHHPLPSFSA-N -1 3 457.482 4.498 50 30 JIEAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000230038411 570043912 /nfs/dbraw/zinc/04/39/12/570043912.db2.gz NTZYRNMWDDLBAP-ISJGIBHGSA-N -1 3 453.498 4.398 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000252617167 570086776 /nfs/dbraw/zinc/08/67/76/570086776.db2.gz KNNHBOZFGJNLPY-UHFFFAOYSA-N -1 3 489.323 4.113 50 30 JIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102543159 130199515 /nfs/dbraw/zinc/19/95/15/130199515.db2.gz XIHCPGZJCFDIHP-NHFXJNLRSA-N -1 3 450.516 4.491 50 30 JIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102611728 130223302 /nfs/dbraw/zinc/22/33/02/130223302.db2.gz QFJMHYISERKNKR-HOGKFDNTSA-N -1 3 460.442 4.238 50 30 JIEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102657356 130233488 /nfs/dbraw/zinc/23/34/88/130233488.db2.gz RKBSOCISCZGNKL-IWUDECAASA-N -1 3 461.543 4.359 50 30 JIEAHM C=CCn1c2ccccc2c2nnc(SCC(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000009409362 519265089 /nfs/dbraw/zinc/26/50/89/519265089.db2.gz KIANKVGQPRCKTI-UHFFFAOYSA-N -1 3 487.614 4.189 50 30 JIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000012389111 525401778 /nfs/dbraw/zinc/40/17/78/525401778.db2.gz RHLWEISRBKNQDQ-PEBXRYMYSA-N -1 3 478.505 4.084 50 30 JIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000015133644 527370164 /nfs/dbraw/zinc/37/01/64/527370164.db2.gz KNNHBOZFGJNLPY-FSJBWODESA-N -1 3 489.323 4.113 50 30 JIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000627052 553715000 /nfs/dbraw/zinc/71/50/00/553715000.db2.gz OKJVKFOMUFDMEO-SFHVURJKSA-N -1 3 464.356 4.330 50 30 JIEAHM CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21 ZINC000001898553 554002018 /nfs/dbraw/zinc/00/20/18/554002018.db2.gz CMPGUOYSEZWJJT-RWPZCVJISA-N -1 3 460.538 4.160 50 30 JIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055171 554013071 /nfs/dbraw/zinc/01/30/71/554013071.db2.gz WUOOQBZPSCZYSQ-LJQANCHMSA-N -1 3 476.367 4.497 50 30 JIEAHM Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000002341105 554155954 /nfs/dbraw/zinc/15/59/54/554155954.db2.gz JOIIKJITKRCOSJ-MZJWZYIUSA-N -1 3 471.542 4.204 50 30 JIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@@H]1c1ccc(Cl)cc1 ZINC000008903382 554797477 /nfs/dbraw/zinc/79/74/77/554797477.db2.gz VSOSSIHMCPDSFP-HFEWCJDKSA-N -1 3 466.969 4.060 50 30 JIEAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(C#N)c3)c2)cc1 ZINC000009613132 555447817 /nfs/dbraw/zinc/44/78/17/555447817.db2.gz MJSCKGMYQVXAOW-UHFFFAOYSA-N -1 3 451.504 4.019 50 30 JIEAHM C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2csc3c2CCCC3)c1 ZINC000020159804 555676690 /nfs/dbraw/zinc/67/66/90/555676690.db2.gz FDLICSYCRKQODY-MFKUBSTISA-N -1 3 498.586 4.490 50 30 JIEAHM COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309117 555765764 /nfs/dbraw/zinc/76/57/64/555765764.db2.gz ZMRUBUMZTYBJKD-HSZRJFAPSA-N -1 3 460.530 4.084 50 30 JIEAHM CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020310049 555768072 /nfs/dbraw/zinc/76/80/72/555768072.db2.gz VGFWRBSBPLUIQI-DEOSSOPVSA-N -1 3 466.578 4.328 50 30 JIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(C(C)C)cc1 ZINC000020310134 555768085 /nfs/dbraw/zinc/76/80/85/555768085.db2.gz WXIXVDOZUZPYOY-DEOSSOPVSA-N -1 3 466.578 4.444 50 30 JIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 ZINC000022191440 555883545 /nfs/dbraw/zinc/88/35/45/555883545.db2.gz HYGNCFSESSLZBW-UHFFFAOYSA-N -1 3 471.380 4.245 50 30 JIEAHM COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc(I)c1[O-] ZINC000018196769 556303331 /nfs/dbraw/zinc/30/33/31/556303331.db2.gz CBPUBBQKHFZDCU-LJQANCHMSA-N -1 3 491.281 4.299 50 30 JIEAHM COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc(I)c1[O-] ZINC000018196767 556303466 /nfs/dbraw/zinc/30/34/66/556303466.db2.gz CBPUBBQKHFZDCU-IBGZPJMESA-N -1 3 491.281 4.299 50 30 JIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC ZINC000018196523 556303478 /nfs/dbraw/zinc/30/34/78/556303478.db2.gz ABRXFCYMKFTGLJ-GTNSWQLSSA-N -1 3 453.520 4.161 50 30 JIEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC ZINC000018196523 556303479 /nfs/dbraw/zinc/30/34/79/556303479.db2.gz ABRXFCYMKFTGLJ-GTNSWQLSSA-N -1 3 453.520 4.161 50 30 JIEAHM CCOc1cc(/C=C/C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Br)c1[O-] ZINC000025562719 563020497 /nfs/dbraw/zinc/02/04/97/563020497.db2.gz KYVZNYVEZMLBFD-GQCTYLIASA-N -1 3 476.367 4.290 50 30 JIEAHM O=C1[N-]c2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1\CCCc2c3ccccc3[nH]c21 ZINC000008453867 569591298 /nfs/dbraw/zinc/59/12/98/569591298.db2.gz KYIXHDGTJPUCGM-BUVRLJJBSA-N -1 3 452.268 4.320 50 30 JIEAHM C=C(C)COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCSCC2)ccc1OC ZINC000096117508 569735832 /nfs/dbraw/zinc/73/58/32/569735832.db2.gz WGSNFIBQYCQXOI-FQEVSTJZSA-N -1 3 461.609 4.395 50 30 JIEAHM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000101057217 569780654 /nfs/dbraw/zinc/78/06/54/569780654.db2.gz ZNOLICLNGBVYTO-LFVOPCPISA-N -1 3 480.274 4.379 50 30 JIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101503839 569800997 /nfs/dbraw/zinc/80/09/97/569800997.db2.gz BCHJMJIYVPFNTN-MOBKVPTQSA-N -1 3 457.442 4.180 50 30 JIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc1OC ZINC000040284170 569823379 /nfs/dbraw/zinc/82/33/79/569823379.db2.gz SCNSCPKSMNSFLV-DMZKTXOQSA-N -1 3 466.469 4.214 50 30 JIEAHM Cc1cc(S(=O)(=O)[N-]/N=C/c2ccc(OCc3ccccc3Cl)cc2)ccc1[N+](=O)[O-] ZINC000220979918 569883651 /nfs/dbraw/zinc/88/36/51/569883651.db2.gz RCFITOSJCWNKMM-YDZHTSKRSA-N -1 3 459.911 4.448 50 30 JIEAHM