smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1Cc1ccccc1F ZINC000002222839 132249761 /nfs/dbraw/zinc/24/97/61/132249761.db2.gz CHZOHIRDUPNPMW-LDADJPATSA-N 0 2 407.376 4.321 50 10 HICALN CC(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000004599949 132280124 /nfs/dbraw/zinc/28/01/24/132280124.db2.gz DEDOHWINHQJMJV-BOPFTXTBSA-N 0 2 413.271 4.239 50 10 HICALN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccccc2)C1=O ZINC000004748929 132287263 /nfs/dbraw/zinc/28/72/63/132287263.db2.gz HCSDLBHPHFUWQJ-GHRIWEEISA-N 0 2 405.841 4.106 50 10 HICALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(Cl)cccc1Cl ZINC000032109846 527080630 /nfs/dbraw/zinc/08/06/30/527080630.db2.gz XLBSZQQMCNTBMW-WQLSENKSSA-N 0 2 412.070 4.217 50 10 HICALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000013513210 558536148 /nfs/dbraw/zinc/53/61/48/558536148.db2.gz TVIHFZXELRNEBT-MOSHPQCFSA-N 0 2 419.868 4.414 50 10 HICALN Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1 ZINC000014009347 558613103 /nfs/dbraw/zinc/61/31/03/558613103.db2.gz VWDKLVUXHLUBNK-QGOAFFKASA-N 0 2 419.868 4.414 50 10 HICALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl ZINC000013477234 560811026 /nfs/dbraw/zinc/81/10/26/560811026.db2.gz OZWZCRUQNGANOX-QPEQYQDCSA-N 0 2 412.070 4.217 50 10 HICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc32)CC1 ZINC000020412387 568605555 /nfs/dbraw/zinc/60/55/55/568605555.db2.gz XUUKASPAEYYEMH-UHFFFAOYSA-N 0 2 412.917 4.265 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccc(F)cc2)c1 ZINC000001199647 132241827 /nfs/dbraw/zinc/24/18/27/132241827.db2.gz SVBGACKXTVGSIO-KGENOOAVSA-N 0 2 416.408 4.071 50 10 HICALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)C1=O ZINC000002978866 132261096 /nfs/dbraw/zinc/26/10/96/132261096.db2.gz NXWCILLDEBRHDF-QGOAFFKASA-N 0 2 405.841 4.106 50 10 HICALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C(C)=O)c3ccccc23)C1=O ZINC000008743696 132333025 /nfs/dbraw/zinc/33/30/25/132333025.db2.gz JHSGRCKZLLZTCK-LDADJPATSA-N 0 2 401.422 4.371 50 10 HICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 ZINC000001176574 536184073 /nfs/dbraw/zinc/18/40/73/536184073.db2.gz QTWOACZPZSJZJI-CPNJWEJPSA-N 0 2 404.397 4.315 50 10 HICALN COc1cc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc([N+](=O)[O-])c1O ZINC000015723051 558749907 /nfs/dbraw/zinc/74/99/07/558749907.db2.gz PCZZIVBLFDYJNW-NVNXTCNLSA-N 0 2 419.846 4.353 50 10 HICALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)s3)C2=O)c1 ZINC000017028793 558812456 /nfs/dbraw/zinc/81/24/56/558812456.db2.gz RNPLTGWAPZKTKS-XYOKQWHBSA-N 0 2 407.245 4.026 50 10 HICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1 ZINC000005024628 559229979 /nfs/dbraw/zinc/22/99/79/559229979.db2.gz QRCMYFSHVXZRDV-JCMHNJIXSA-N 0 2 413.477 4.074 50 10 HICALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccc(Cl)cc1 ZINC000012781058 568957749 /nfs/dbraw/zinc/95/77/49/568957749.db2.gz LHQSZBGEAIPIGU-UHFFFAOYSA-N 0 2 415.858 4.430 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013371873 569255341 /nfs/dbraw/zinc/25/53/41/569255341.db2.gz HGWMKFUGJAOVII-FYJGNVAPSA-N 0 2 417.440 4.208 50 10 HICALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc(O)c(Br)c3)c-2cc1O ZINC000032669136 848061606 /nfs/dbraw/zinc/06/16/06/848061606.db2.gz AQSDNXSAGQVTRZ-UHFFFAOYSA-N 0 2 415.195 4.150 50 10 HICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C ZINC000001176783 132240379 /nfs/dbraw/zinc/24/03/79/132240379.db2.gz ILUJHEGUJATCLW-XDHOZWIPSA-N 0 2 404.397 4.369 50 10 HICALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000002307023 132252207 /nfs/dbraw/zinc/25/22/07/132252207.db2.gz KDPFFLQVSIFHFE-GZTJUZNOSA-N 0 2 410.788 4.406 50 10 HICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)c1C ZINC000004473927 132277435 /nfs/dbraw/zinc/27/74/35/132277435.db2.gz FNFKUBFDCDULKH-PDGQHHTCSA-N 0 2 404.397 4.369 50 10 HICALN CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000008974420 132334363 /nfs/dbraw/zinc/33/43/63/132334363.db2.gz APNWMCBFUCZQRZ-MHWRWJLKSA-N 0 2 403.360 4.278 50 10 HICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc2ccccc12 ZINC000000982403 527048490 /nfs/dbraw/zinc/04/84/90/527048490.db2.gz VREQEOJWDZPEIQ-LDADJPATSA-N 0 2 421.250 4.269 50 10 HICALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)o1 ZINC000013897581 558600698 /nfs/dbraw/zinc/60/06/98/558600698.db2.gz PAXDEKGUCRYXFP-WQRHYEAKSA-N 0 2 423.812 4.278 50 10 HICALN Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000016268039 558782456 /nfs/dbraw/zinc/78/24/56/558782456.db2.gz OTAXOZSZDRRZSG-WQRHYEAKSA-N 0 2 421.384 4.072 50 10 HICALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 ZINC000017029409 558812468 /nfs/dbraw/zinc/81/24/68/558812468.db2.gz MDKXCYRDZIMRGG-OVCLIPMQSA-N 0 2 420.343 4.229 50 10 HICALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Br ZINC000102580637 560816851 /nfs/dbraw/zinc/81/68/51/560816851.db2.gz FXOAPYHPGQZTJR-GXDHUFHOSA-N 0 2 401.220 4.076 50 10 HICALN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@@H](c2ccccc2)CC(=O)O1 ZINC000096115790 568695637 /nfs/dbraw/zinc/69/56/37/568695637.db2.gz YNFPWWWLNRXODL-OAHLLOKOSA-N 0 2 400.386 4.312 50 10 HICALN COC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c1 ZINC000012525772 568842860 /nfs/dbraw/zinc/84/28/60/568842860.db2.gz YRODEKMNELMJFH-UHFFFAOYSA-N 0 2 416.524 4.323 50 10 HICALN CCN(CC)c1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc43)C2=O)cc1 ZINC000002383247 132253924 /nfs/dbraw/zinc/25/39/24/132253924.db2.gz BCLFNZSPAAHDHY-XSFVSMFZSA-N 0 2 416.481 4.193 50 10 HICALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000009427498 132339808 /nfs/dbraw/zinc/33/98/08/132339808.db2.gz RHOAGXGTNUHBMH-SAIXKJTDSA-N 0 2 417.259 4.222 50 10 HICALN CCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000001389440 557258416 /nfs/dbraw/zinc/25/84/16/557258416.db2.gz BCAOCGDSOGDAQA-UHFFFAOYSA-N 0 2 422.915 4.441 50 10 HICALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2F)o1 ZINC000004502456 558615763 /nfs/dbraw/zinc/61/57/63/558615763.db2.gz FNTAFDDOMBNUNA-MHWRWJLKSA-N 0 2 400.768 4.340 50 10 HICALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000097963990 558993557 /nfs/dbraw/zinc/99/35/57/558993557.db2.gz YBYXDNWRYZFNJQ-WHEOYJBGSA-N 0 2 413.437 4.428 50 10 HICALN Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000004735769 559034850 /nfs/dbraw/zinc/03/48/50/559034850.db2.gz CLWMMCLIWAYHOB-UHFFFAOYSA-N 0 2 418.544 4.068 50 10 HICALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Br ZINC000100542619 559136315 /nfs/dbraw/zinc/13/63/15/559136315.db2.gz FXOAPYHPGQZTJR-UVTDQMKNSA-N 0 2 401.220 4.076 50 10 HICALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000101469836 560796817 /nfs/dbraw/zinc/79/68/17/560796817.db2.gz YBYXDNWRYZFNJQ-JMSHBIQUSA-N 0 2 413.437 4.428 50 10 HICALN O=S(=O)(Nc1ccc(O)cc1)c1cc(-c2nnc(-c3ccccc3)o2)ccc1F ZINC000064988139 569145632 /nfs/dbraw/zinc/14/56/32/569145632.db2.gz LNUGFWZRLTVDAB-UHFFFAOYSA-N 0 2 411.414 4.049 50 10 HICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C)oc32)CC1 ZINC000019794050 569430024 /nfs/dbraw/zinc/43/00/24/569430024.db2.gz ULGBXNOQOJCDBH-UHFFFAOYSA-N 0 2 422.525 4.354 50 10 HICALN O=C(Oc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Cl)c1cccs1 ZINC000001117549 845002344 /nfs/dbraw/zinc/00/23/44/845002344.db2.gz OYDMWNCUIDPONE-RVDMUPIBSA-N 0 2 424.865 4.082 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000001140469 132238791 /nfs/dbraw/zinc/23/87/91/132238791.db2.gz BGQQBYDSBRMKRQ-LDADJPATSA-N 0 2 420.356 4.031 50 10 HICALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000001220690 132242937 /nfs/dbraw/zinc/24/29/37/132242937.db2.gz OWEBLJIPOUNSKT-RIYZIHGNSA-N 0 2 405.237 4.059 50 10 HICALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cccn1-c1ccc(Cl)cc1 ZINC000008997495 132334797 /nfs/dbraw/zinc/33/47/97/132334797.db2.gz VTKBTOCQALCKPU-PDGQHHTCSA-N 0 2 409.804 4.141 50 10 HICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 ZINC000000903146 521036587 /nfs/dbraw/zinc/03/65/87/521036587.db2.gz LDCNOLGHLDYRAF-CPNJWEJPSA-N 0 2 420.396 4.151 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1Cc1ccc(F)cc1 ZINC000013549961 558538702 /nfs/dbraw/zinc/53/87/02/558538702.db2.gz VBISVHVJDSZPSP-XDHOZWIPSA-N 0 2 407.376 4.321 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000013942844 558605245 /nfs/dbraw/zinc/60/52/45/558605245.db2.gz PMVJYDPJBALMLK-ATVHPVEESA-N 0 2 403.350 4.362 50 10 HICALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1 ZINC000009508738 571263948 /nfs/dbraw/zinc/26/39/48/571263948.db2.gz YJCNBTJGPJFANS-UHFFFAOYSA-N 0 2 417.424 4.372 50 10 HICALN CCCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC ZINC000002911470 845009740 /nfs/dbraw/zinc/00/97/40/845009740.db2.gz CATIEXITOZKEBY-NTEUORMPSA-N 0 2 421.280 4.252 50 10 HICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000001225755 132243169 /nfs/dbraw/zinc/24/31/69/132243169.db2.gz UDBGHUQAXTXPAV-GXDHUFHOSA-N 0 2 405.237 4.059 50 10 HICALN CC[C@@H](C)n1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000004106876 132271205 /nfs/dbraw/zinc/27/12/05/132271205.db2.gz ZCJNBJASVDSGDD-ONDHQXCVSA-N 0 2 405.429 4.418 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccccc1F ZINC000009265367 132337941 /nfs/dbraw/zinc/33/79/41/132337941.db2.gz NBTFZVSXEYPBPA-AQTBWJFISA-N 0 2 417.440 4.208 50 10 HICALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000009427495 132339829 /nfs/dbraw/zinc/33/98/29/132339829.db2.gz RHOAGXGTNUHBMH-MKVLZVNKSA-N 0 2 417.259 4.222 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 ZINC000013569979 132457124 /nfs/dbraw/zinc/45/71/24/132457124.db2.gz QBFZWBVYNPKFLO-BOPFTXTBSA-N 0 2 410.788 4.406 50 10 HICALN COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2C(C)=Nc2ccccn2)cc1 ZINC000009060857 557821169 /nfs/dbraw/zinc/82/11/69/557821169.db2.gz GLQOIJQJMTYLQD-QNGOZBTKSA-N 0 2 402.429 4.366 50 10 HICALN Cc1c(Br)c(O)c(Br)cc1NS(=O)(=O)c1ccccc1 ZINC000000939834 568752757 /nfs/dbraw/zinc/75/27/57/568752757.db2.gz ZMVJFPQJOZTXTQ-UHFFFAOYSA-N 0 2 421.110 4.026 50 10 HICALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)c1 ZINC000001184042 568822121 /nfs/dbraw/zinc/82/21/21/568822121.db2.gz DBPGPVGGBOATJV-CPNJWEJPSA-N 0 2 420.396 4.151 50 10 HICALN CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000001198745 132241873 /nfs/dbraw/zinc/24/18/73/132241873.db2.gz OVWYABRNGLXOEU-NTUHNPAUSA-N 0 2 423.227 4.198 50 10 HICALN CC(C)n1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000001314931 132243917 /nfs/dbraw/zinc/24/39/17/132243917.db2.gz UKKYUBVJCMZFKK-MFOYZWKCSA-N 0 2 417.421 4.458 50 10 HICALN CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000009111367 132335929 /nfs/dbraw/zinc/33/59/29/132335929.db2.gz DBBVKXNEVGAARB-DEDYPNTBSA-N 0 2 401.466 4.451 50 10 HICALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)ccc21 ZINC000009012871 535275889 /nfs/dbraw/zinc/27/58/89/535275889.db2.gz CNXJLJRLEOYICN-XDJHFCHBSA-N 0 2 403.482 4.028 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(C4CCCC4)c3C)C2=O)cc1 ZINC000002399013 536657107 /nfs/dbraw/zinc/65/71/07/536657107.db2.gz RUNIQBBELLTDFX-DEDYPNTBSA-N 0 2 407.470 4.099 50 10 HICALN O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001230645 557249452 /nfs/dbraw/zinc/24/94/52/557249452.db2.gz BXMCFGQHHTULNZ-UHFFFAOYSA-N 0 2 416.842 4.280 50 10 HICALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2occ1-c1ccc(Cl)cc1Cl ZINC000019787177 558281671 /nfs/dbraw/zinc/28/16/71/558281671.db2.gz PEWQHHKBCQUOCS-UHFFFAOYSA-N 0 2 406.265 4.305 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccccc1 ZINC000017045640 558812977 /nfs/dbraw/zinc/81/29/77/558812977.db2.gz ZDJPPBZXVMLZGK-HKWRFOASSA-N 0 2 419.412 4.213 50 10 HICALN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@H](c2ccccc2)CC(=O)O1 ZINC000096115789 568695650 /nfs/dbraw/zinc/69/56/50/568695650.db2.gz YNFPWWWLNRXODL-HNNXBMFYSA-N 0 2 400.386 4.312 50 10 HICALN O=C(Oc1cccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c1)c1cccs1 ZINC000001161417 568775538 /nfs/dbraw/zinc/77/55/38/568775538.db2.gz RINZLJGIVFCGKP-BOPFTXTBSA-N 0 2 424.865 4.082 50 10 HICALN CCCCC(=O)N[C@@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997618 568836495 /nfs/dbraw/zinc/83/64/95/568836495.db2.gz TZCXJFSOVKTVNT-FQEVSTJZSA-N 0 2 409.442 4.253 50 10 HICALN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCOCC2)c1[O-] ZINC000019855620 569431179 /nfs/dbraw/zinc/43/11/79/569431179.db2.gz BMMGUQIYTKVFJE-UHFFFAOYSA-N 0 2 422.506 4.170 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc2ccccc2c1 ZINC000005939831 845153219 /nfs/dbraw/zinc/15/32/19/845153219.db2.gz MMPRYALCGUSTGN-JWGURIENSA-N 0 2 407.429 4.297 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccccc2F)c1 ZINC000001201613 132242117 /nfs/dbraw/zinc/24/21/17/132242117.db2.gz LPNNACRHQDVBSF-XSFVSMFZSA-N 0 2 416.408 4.071 50 10 HICALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000001220709 132242950 /nfs/dbraw/zinc/24/29/50/132242950.db2.gz VWXKQFWJQNXSGQ-NTEUORMPSA-N 0 2 405.237 4.059 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000002278576 132251413 /nfs/dbraw/zinc/25/14/13/132251413.db2.gz KUNBVVWSOQKJEU-PXLXIMEGSA-N 0 2 421.456 4.356 50 10 HICALN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccccc1C(F)(F)F ZINC000100161569 559131325 /nfs/dbraw/zinc/13/13/25/559131325.db2.gz MPBBTKDDWBGJDZ-CPNJWEJPSA-N 0 2 417.387 4.357 50 10 HICALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1C(F)(F)F ZINC000100161569 559131327 /nfs/dbraw/zinc/13/13/27/559131327.db2.gz MPBBTKDDWBGJDZ-CPNJWEJPSA-N 0 2 417.387 4.357 50 10 HICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O ZINC000034234782 560590825 /nfs/dbraw/zinc/59/08/25/560590825.db2.gz RXDHDYWLLJTOOQ-WDZFZDKYSA-N 0 2 407.209 4.214 50 10 HICALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC ZINC000015822147 846095871 /nfs/dbraw/zinc/09/58/71/846095871.db2.gz ROLLMOYLMMNOKI-NVNXTCNLSA-N 0 2 421.280 4.252 50 10 HICALN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000004703254 132283878 /nfs/dbraw/zinc/28/38/78/132283878.db2.gz HUPHZMBCIAHKFW-UYRXBGFRSA-N 0 2 411.889 4.161 50 10 HICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000009045836 132335292 /nfs/dbraw/zinc/33/52/92/132335292.db2.gz XHDBXRGIKGMDBT-OQLLNIDSSA-N 0 2 410.227 4.437 50 10 biogenic,in-vitro HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000009350854 132338928 /nfs/dbraw/zinc/33/89/28/132338928.db2.gz RPCBTSVLJIHSGJ-UYRXBGFRSA-N 0 2 405.429 4.031 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000013616225 558847883 /nfs/dbraw/zinc/84/78/83/558847883.db2.gz ILQMKMSVOPBCEZ-HYARGMPZSA-N 0 2 413.477 4.377 50 10 HICALN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccccc1C(F)(F)F ZINC000102419961 559150398 /nfs/dbraw/zinc/15/03/98/559150398.db2.gz MPBBTKDDWBGJDZ-UYRXBGFRSA-N 0 2 417.387 4.357 50 10 HICALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1C(F)(F)F ZINC000102419961 559150399 /nfs/dbraw/zinc/15/03/99/559150399.db2.gz MPBBTKDDWBGJDZ-UYRXBGFRSA-N 0 2 417.387 4.357 50 10 HICALN Cc1ccc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)cc4)C3=O)o2)c([N+](=O)[O-])c1C ZINC000000680522 568461536 /nfs/dbraw/zinc/46/15/36/568461536.db2.gz NMYRJJVRJXGWKL-WOJGMQOQSA-N 0 2 421.384 4.072 50 10 HICALN O=C1C[C@@H](c2ccsc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096116376 568695869 /nfs/dbraw/zinc/69/58/69/568695869.db2.gz DYTQWCZBJXFFJM-LBPRGKRZSA-N 0 2 422.414 4.079 50 10 HICALN COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000016157343 569029503 /nfs/dbraw/zinc/02/95/03/569029503.db2.gz GZQGRYGNTPQQKF-MOSHPQCFSA-N 0 2 400.434 4.132 50 10 HICALN CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)SC1=S ZINC000006470359 569057908 /nfs/dbraw/zinc/05/79/08/569057908.db2.gz XXALAFVVYBAJNW-WEVVVXLNSA-N 0 2 423.151 4.138 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1Cl ZINC000008739824 571110251 /nfs/dbraw/zinc/11/02/51/571110251.db2.gz XOEUMFQSWOFROK-FOWTUZBSSA-N 0 2 422.824 4.479 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000666325 132230522 /nfs/dbraw/zinc/23/05/22/132230522.db2.gz VUFYQISVNGEIDQ-HMAPJEAMSA-N 0 2 413.477 4.377 50 10 HICALN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000001155348 132239591 /nfs/dbraw/zinc/23/95/91/132239591.db2.gz NWKDCNLOPAGMPT-SEJMYLSOSA-N 0 2 416.836 4.323 50 10 HICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000008743021 132332952 /nfs/dbraw/zinc/33/29/52/132332952.db2.gz WCNUHXQPAMYCJM-SXGWCWSVSA-N 0 2 410.426 4.040 50 10 HICALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)ccc21 ZINC000005030832 535275438 /nfs/dbraw/zinc/27/54/38/535275438.db2.gz DMNGZNUFXGIKGE-RCCKNPSSSA-N 0 2 417.509 4.337 50 10 HICALN Cc1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)cc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000033323530 559059425 /nfs/dbraw/zinc/05/94/25/559059425.db2.gz OTAXOZSZDRRZSG-WOJGMQOQSA-N 0 2 421.384 4.072 50 10 HICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000015722412 560856005 /nfs/dbraw/zinc/85/60/05/560856005.db2.gz VFTYGISDUVOMLP-VZUCSPMQSA-N 0 2 411.628 4.019 50 10 HICALN O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000016182821 560859351 /nfs/dbraw/zinc/85/93/51/560859351.db2.gz KIQHFPAWMHIIRM-BJMVGYQFSA-N 0 2 422.180 4.114 50 10 HICALN COc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156284 560859711 /nfs/dbraw/zinc/85/97/11/560859711.db2.gz YWOXCUQFWLMLPM-LDADJPATSA-N 0 2 417.377 4.263 50 10 HICALN CCc1ccc(-c2csc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000005924337 568829905 /nfs/dbraw/zinc/82/99/05/568829905.db2.gz GFDYNUZTTQCXJB-UHFFFAOYSA-N 0 2 401.513 4.132 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001203140 132242089 /nfs/dbraw/zinc/24/20/89/132242089.db2.gz CZJJBVGQESLMSI-FOWTUZBSSA-N 0 2 403.350 4.362 50 10 HICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c2ccccc21 ZINC000002352063 132253027 /nfs/dbraw/zinc/25/30/27/132253027.db2.gz LTHCIPTUSCEYSB-XSFVSMFZSA-N 0 2 417.465 4.321 50 10 HICALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 ZINC000002965047 132260878 /nfs/dbraw/zinc/26/08/78/132260878.db2.gz XRPVWJJSOJZCRL-JYRVWZFOSA-N 0 2 424.762 4.034 50 10 HICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)cc1 ZINC000002982467 557777260 /nfs/dbraw/zinc/77/72/60/557777260.db2.gz DTUFCPZBWGMXIZ-CPNJWEJPSA-N 0 2 405.841 4.106 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1C ZINC000013371876 558530986 /nfs/dbraw/zinc/53/09/86/558530986.db2.gz ARZWVYNYICWVTE-DEDYPNTBSA-N 0 2 417.440 4.208 50 10 HICALN COC(=O)c1c(N=CC2C(=O)N(c3ccccc3)N=C2C)sc2c1CC[C@H](C)C2 ZINC000044827079 560897430 /nfs/dbraw/zinc/89/74/30/560897430.db2.gz OWTVTROZBMOCGL-VLURKWGBSA-N 0 2 409.511 4.378 50 10 HICALN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@@H](c2cccc(O)c2)CC(=O)O1 ZINC000096115152 568694549 /nfs/dbraw/zinc/69/45/49/568694549.db2.gz LBZWKJLHMQJINP-OAHLLOKOSA-N 0 2 416.385 4.018 50 10 HICALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000009763217 571284753 /nfs/dbraw/zinc/28/47/53/571284753.db2.gz SDJDEZJUNGMHIK-DJYHHWSZSA-N 0 2 423.306 4.428 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccc(F)cc1 ZINC000004616548 132280139 /nfs/dbraw/zinc/28/01/39/132280139.db2.gz VPKJHUSKFGNLNI-ZHZULCJRSA-N 0 2 416.408 4.071 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccccc1 ZINC000004853844 132290812 /nfs/dbraw/zinc/29/08/12/132290812.db2.gz CMKCUJSBJFVBAQ-HMAPJEAMSA-N 0 2 413.477 4.377 50 10 HICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SCc4ccco4)o3)C2=O)cc1 ZINC000005025773 132298751 /nfs/dbraw/zinc/29/87/51/132298751.db2.gz IHYNCTQDTAHGHO-BOPFTXTBSA-N 0 2 408.435 4.140 50 10 HICALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1ccccc1 ZINC000019791519 558282774 /nfs/dbraw/zinc/28/27/74/558282774.db2.gz SSADFDOKFCDYQG-UHFFFAOYSA-N 0 2 405.372 4.017 50 10 HICALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C1=O ZINC000004473948 558599247 /nfs/dbraw/zinc/59/92/47/558599247.db2.gz KKBJKSJVJPXCRA-AQTBWJFISA-N 0 2 404.397 4.315 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000016955907 558810015 /nfs/dbraw/zinc/81/00/15/558810015.db2.gz SJTGIHGCRKYWMP-PDGQHHTCSA-N 0 2 421.403 4.243 50 10 HICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1 ZINC000002263231 569325447 /nfs/dbraw/zinc/32/54/47/569325447.db2.gz SCMYRCYTZIAGSW-PXLXIMEGSA-N 0 2 413.477 4.278 50 10 HICALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000027757034 569393242 /nfs/dbraw/zinc/39/32/42/569393242.db2.gz DHTMKZNWIHCFRV-UHFFFAOYSA-N 0 2 407.904 4.223 50 10 HICALN COc1cc(-c2c3cc(O)c(O)cc3oc3cc(=O)c(O)cc2-3)cc(Cl)c1OC ZINC000004893723 845071599 /nfs/dbraw/zinc/07/15/99/845071599.db2.gz BFKSNCJWEOBYMC-UHFFFAOYSA-N 0 2 414.797 4.352 50 10 HICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)c1C ZINC000001172707 132240289 /nfs/dbraw/zinc/24/02/89/132240289.db2.gz FNFKUBFDCDULKH-LDADJPATSA-N 0 2 404.397 4.369 50 10 HICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)c1 ZINC000004703282 132283815 /nfs/dbraw/zinc/28/38/15/132283815.db2.gz VDVWQNLDOXFXFD-UYRXBGFRSA-N 0 2 405.841 4.106 50 10 HICALN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccccc2F)C1=O ZINC000009845923 132343674 /nfs/dbraw/zinc/34/36/74/132343674.db2.gz BGEVWICMRYPYRF-NTCAYCPXSA-N 0 2 423.831 4.245 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1Cl ZINC000013660798 558559727 /nfs/dbraw/zinc/55/97/27/558559727.db2.gz XOEUMFQSWOFROK-VBKFSLOCSA-N 0 2 422.824 4.275 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000013750806 558589633 /nfs/dbraw/zinc/58/96/33/558589633.db2.gz WFIMXRMBCFOXLH-DEDYPNTBSA-N 0 2 403.413 4.104 50 10 HICALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc32)CC1 ZINC000019362429 558876616 /nfs/dbraw/zinc/87/66/16/558876616.db2.gz NSYHDAXCUCUAQG-UHFFFAOYSA-N 0 2 419.308 4.220 50 10 HICALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc32)CC1 ZINC000019362429 558876618 /nfs/dbraw/zinc/87/66/18/558876618.db2.gz NSYHDAXCUCUAQG-UHFFFAOYSA-N 0 2 419.308 4.220 50 10 HICALN O=S(=O)(Nc1cccc(N2CCCC2)c1)c1cc(F)c(Br)cc1F ZINC000095468974 559157023 /nfs/dbraw/zinc/15/70/23/559157023.db2.gz JNAAIILFNLBQGS-UHFFFAOYSA-N 0 2 417.275 4.128 50 10 HICALN COc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1 ZINC000002638670 560586729 /nfs/dbraw/zinc/58/67/29/560586729.db2.gz UWPVFZLOJLEUQK-UHFFFAOYSA-N 0 2 402.453 4.473 50 10 HICALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000101114489 560786899 /nfs/dbraw/zinc/78/68/99/560786899.db2.gz WRCLDXAKDDFFGL-GXDHUFHOSA-N 0 2 401.220 4.076 50 10 HICALN Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000001069882 132236310 /nfs/dbraw/zinc/23/63/10/132236310.db2.gz FFRNBXBEOXIFKN-MHWRWJLKSA-N 0 2 413.355 4.162 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000002214480 132249626 /nfs/dbraw/zinc/24/96/26/132249626.db2.gz QBFZWBVYNPKFLO-GZTJUZNOSA-N 0 2 410.788 4.406 50 10 HICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 ZINC000009311415 132338514 /nfs/dbraw/zinc/33/85/14/132338514.db2.gz LDCNOLGHLDYRAF-UYRXBGFRSA-N 0 2 420.396 4.151 50 10 HICALN CC(=O)n1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000008771843 534960668 /nfs/dbraw/zinc/96/06/68/534960668.db2.gz BIQOSQDMZVNPES-YBFXNURJSA-N 0 2 401.422 4.425 50 10 HICALN CCCCS(CCCC)=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000013775187 558592226 /nfs/dbraw/zinc/59/22/26/558592226.db2.gz YYLKKPXZEAULTD-UHFFFAOYSA-N 0 2 416.465 4.330 50 10 HICALN COc1cccc(NC(C)=C2C(C)=NN(c3nc4ccccc4s3)C2=O)c1OC ZINC000100423149 559135067 /nfs/dbraw/zinc/13/50/67/559135067.db2.gz VTQKXZKNLURXGR-PDGQHHTCSA-N 0 2 408.483 4.422 50 10 HICALN COc1cccc(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1OC ZINC000100423149 559135068 /nfs/dbraw/zinc/13/50/68/559135068.db2.gz VTQKXZKNLURXGR-PDGQHHTCSA-N 0 2 408.483 4.422 50 10 HICALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1O ZINC000034234818 560590874 /nfs/dbraw/zinc/59/08/74/560590874.db2.gz XXCIIABNRRBIQK-QPEQYQDCSA-N 0 2 400.818 4.178 50 10 HICALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc2ccc(OCc3ccccc3)cc2[nH]1 ZINC000048302525 568437672 /nfs/dbraw/zinc/43/76/72/568437672.db2.gz CQUANOJCIBRRHR-UHFFFAOYSA-N 0 2 417.421 4.291 50 10 HICALN CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC ZINC000096572424 568761399 /nfs/dbraw/zinc/76/13/99/568761399.db2.gz PMDVBRCWRSFAHW-ZROIWOOFSA-N 0 2 421.280 4.252 50 10 HICALN Cc1[nH]c2ccccc2c1-c1csc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000012696098 568916625 /nfs/dbraw/zinc/91/66/25/568916625.db2.gz XOTZUJQCPBLMPC-UHFFFAOYSA-N 0 2 414.468 4.309 50 10 HICALN CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000001171319 132239999 /nfs/dbraw/zinc/23/99/99/132239999.db2.gz HIEHQMIFYVYWSU-NTEUORMPSA-N 0 2 405.237 4.059 50 10 HICALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001198075 132241884 /nfs/dbraw/zinc/24/18/84/132241884.db2.gz QAGXHIDIZXLGPF-RMKNXTFCSA-N 0 2 411.628 4.019 50 10 HICALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccccc3Cl)C2=O)ccc1Br ZINC000001210993 132242461 /nfs/dbraw/zinc/24/24/61/132242461.db2.gz QKPYYPAODYHHBO-UKTHLTGXSA-N 0 2 419.662 4.077 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1 ZINC000008993774 132334653 /nfs/dbraw/zinc/33/46/53/132334653.db2.gz SPEZYNYZNKESTA-ATVHPVEESA-N 0 2 422.824 4.275 50 10 HICALN CCCCN1CCc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21 ZINC000009450894 535275218 /nfs/dbraw/zinc/27/52/18/535275218.db2.gz AFBVPRCSOXSZNL-RGEXLXHISA-N 0 2 423.900 4.169 50 10 HICALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)ccc21 ZINC000009009560 535275577 /nfs/dbraw/zinc/27/55/77/535275577.db2.gz FNCXHHHJYBTYJW-RCCKNPSSSA-N 0 2 417.509 4.337 50 10 HICALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc12 ZINC000001192609 536597012 /nfs/dbraw/zinc/59/70/12/536597012.db2.gz HKHPLQHUGPRYBY-LDADJPATSA-N 0 2 406.825 4.168 50 10 HICALN COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000006500793 537041458 /nfs/dbraw/zinc/04/14/58/537041458.db2.gz GZQGRYGNTPQQKF-DEDYPNTBSA-N 0 2 400.434 4.132 50 10 HICALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000000686967 557058838 /nfs/dbraw/zinc/05/88/38/557058838.db2.gz AAAYRHFLQUCWDN-GHXNOFRVSA-N 0 2 412.070 4.217 50 10 HICALN CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000004704562 557584724 /nfs/dbraw/zinc/58/47/24/557584724.db2.gz ZXFVMHVBWGGGPC-XSFVSMFZSA-N 0 2 400.434 4.213 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013894244 558600193 /nfs/dbraw/zinc/60/01/93/558600193.db2.gz BWSBYTLCVHSKEV-ATVHPVEESA-N 0 2 403.350 4.362 50 10 HICALN CC(=C\c1ccccc1)/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000015012500 558700775 /nfs/dbraw/zinc/70/07/75/558700775.db2.gz RYBJEHCXJKPELE-YMGXUNRSSA-N 0 2 411.255 4.062 50 10 HICALN CCSc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000033298841 559048158 /nfs/dbraw/zinc/04/81/58/559048158.db2.gz LUNQZVMBUAPZLC-UHFFFAOYSA-N 0 2 408.555 4.214 50 10 HICALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCC2 ZINC000100604754 559136959 /nfs/dbraw/zinc/13/69/59/559136959.db2.gz BEWQELAAOPSETJ-SFQUDFHCSA-N 0 2 409.511 4.440 50 10 HICALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000034378810 560617322 /nfs/dbraw/zinc/61/73/22/560617322.db2.gz URHJAWLXCRASAM-ZSOIEALJSA-N 0 2 400.818 4.172 50 10 HICALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800218 569009959 /nfs/dbraw/zinc/00/99/59/569009959.db2.gz CTYPJFYHMKNQRY-FYWBKXHBSA-N 0 2 417.277 4.366 50 10 HICALN CCOc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1C(C)C ZINC000001150568 132239172 /nfs/dbraw/zinc/23/91/72/132239172.db2.gz GNTQYFJJGSXKJW-XDHOZWIPSA-N 0 2 410.445 4.323 50 10 HICALN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000001153662 132239309 /nfs/dbraw/zinc/23/93/09/132239309.db2.gz HYWJCHRKAGTMDA-MPMPPSQCSA-N 0 2 412.873 4.492 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cccc(F)c1 ZINC000001186323 132241275 /nfs/dbraw/zinc/24/12/75/132241275.db2.gz HDOGGSRJMSCRSJ-WOJGMQOQSA-N 0 2 421.403 4.039 50 10 HICALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2ccccc2)o1 ZINC000002374109 132253706 /nfs/dbraw/zinc/25/37/06/132253706.db2.gz KKGDQORSPFEIMU-LFIBNONCSA-N 0 2 402.362 4.182 50 10 HICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Cl)c1O ZINC000017056827 558813349 /nfs/dbraw/zinc/81/33/49/558813349.db2.gz ZFILRWSQISLLSR-OVCLIPMQSA-N 0 2 414.845 4.048 50 10 HICALN O=S(=O)(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(Cl)s1 ZINC000002638655 568792842 /nfs/dbraw/zinc/79/28/42/568792842.db2.gz LNNFSZZWBCUCEE-UHFFFAOYSA-N 0 2 414.917 4.097 50 10 HICALN O=[N+]([O-])C(c1c2c(ccc1O)n1c(c2[N+](=O)[O-])CCCCC1)=C1CCCCCN1 ZINC000001853890 569056637 /nfs/dbraw/zinc/05/66/37/569056637.db2.gz XWEDBAXHJZJSGV-CPNJWEJPSA-N 0 2 400.435 4.090 50 10 HICALN CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000001199047 845002696 /nfs/dbraw/zinc/00/26/96/845002696.db2.gz VIGWOLLMICYCQK-MDWZMJQESA-N 0 2 405.237 4.059 50 10 HICALN Cc1cccc(Cn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000009165234 132336851 /nfs/dbraw/zinc/33/68/51/132336851.db2.gz QGOPZUBUVHONND-DEDYPNTBSA-N 0 2 403.413 4.491 50 10 HICALN COc1ccc(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(OC)c1OC ZINC000009318939 132338670 /nfs/dbraw/zinc/33/86/70/132338670.db2.gz DRYRPIYXJVGGBO-WJDWOHSUSA-N 0 2 424.453 4.144 50 10 HICALN CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1C ZINC000000977453 521802791 /nfs/dbraw/zinc/80/27/91/521802791.db2.gz UOTODCZVOQQUCC-RCCKNPSSSA-N 0 2 413.477 4.323 50 10 HICALN COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000004209177 537042007 /nfs/dbraw/zinc/04/20/07/537042007.db2.gz FHCHWSSGSAULOP-PDGQHHTCSA-N 0 2 406.825 4.168 50 10 HICALN CCCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1O)Nc1ccccc1-2 ZINC000036044799 558797035 /nfs/dbraw/zinc/79/70/35/558797035.db2.gz WMDFAXAGEJFUIW-QGZVFWFLSA-N 0 2 411.443 4.158 50 10 HICALN COC(=O)c1ccccc1N=C(C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000101623751 559147477 /nfs/dbraw/zinc/14/74/77/559147477.db2.gz ITBRMAOZGONTOB-PDGQHHTCSA-N 0 2 406.467 4.192 50 10 HICALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100535514 559220372 /nfs/dbraw/zinc/22/03/72/559220372.db2.gz CWBQSGUNYIRMAD-STZFKDTASA-N 0 2 421.456 4.489 50 10 HICALN CCCCC(=O)N[C@@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997501 568836426 /nfs/dbraw/zinc/83/64/26/568836426.db2.gz AWHWKYGWHLHNDQ-FQEVSTJZSA-N 0 2 409.442 4.253 50 10 HICALN Cc1ccc(S(=O)(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000000828900 568962623 /nfs/dbraw/zinc/96/26/23/568962623.db2.gz HAYLIGDJFXRLMU-UHFFFAOYSA-N 0 2 421.110 4.026 50 10 HICALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC ZINC000027548678 569372435 /nfs/dbraw/zinc/37/24/35/569372435.db2.gz XWXXBFNVMGRGKU-DHDCSXOGSA-N 0 2 421.280 4.252 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000001149787 132239222 /nfs/dbraw/zinc/23/92/22/132239222.db2.gz MIRVXSHKHCUQMS-LDADJPATSA-N 0 2 420.356 4.031 50 10 HICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000004508374 132277944 /nfs/dbraw/zinc/27/79/44/132277944.db2.gz PYBVXSAFXAMIKE-DHDCSXOGSA-N 0 2 405.237 4.059 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000006645262 132312324 /nfs/dbraw/zinc/31/23/24/132312324.db2.gz MZPNRXCYDFBGSU-PDGQHHTCSA-N 0 2 422.824 4.275 50 10 HICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)cc1 ZINC000001180415 557230286 /nfs/dbraw/zinc/23/02/86/557230286.db2.gz OWZXIWJSMUOSPB-NBVRZTHBSA-N 0 2 409.442 4.175 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1F ZINC000013940191 558604269 /nfs/dbraw/zinc/60/42/69/558604269.db2.gz GEJQWNMVDOUZDD-RGEXLXHISA-N 0 2 416.408 4.071 50 10 HICALN O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000034234780 560590829 /nfs/dbraw/zinc/59/08/29/560590829.db2.gz LNAZMBDIMZCJAN-STZFKDTASA-N 0 2 414.417 4.478 50 10 HICALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c1 ZINC000008716730 571105476 /nfs/dbraw/zinc/10/54/76/571105476.db2.gz NWZHTFYMSVYRIE-UHFFFAOYSA-N 0 2 423.244 4.017 50 10 HICALN Cc1[nH]c2ccccc2c1-c1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000009506772 571263709 /nfs/dbraw/zinc/26/37/09/571263709.db2.gz YHTALUHIMUXQRE-UHFFFAOYSA-N 0 2 414.468 4.309 50 10 HICALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000001155346 132239523 /nfs/dbraw/zinc/23/95/23/132239523.db2.gz NWKDCNLOPAGMPT-HMHNVIDESA-N 0 2 416.836 4.323 50 10 HICALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000008743211 132333001 /nfs/dbraw/zinc/33/30/01/132333001.db2.gz JKGMAXQQOZVFNK-NTEUORMPSA-N 0 2 403.232 4.036 50 10 HICALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000853261 526088826 /nfs/dbraw/zinc/08/88/26/526088826.db2.gz HGWMKFUGJAOVII-BKUYFWCQSA-N 0 2 417.440 4.208 50 10 HICALN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2nonc21 ZINC000013937869 558603760 /nfs/dbraw/zinc/60/37/60/558603760.db2.gz HKHMICPOJZRESN-UHFFFAOYSA-N 0 2 411.283 4.061 50 10 HICALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(O)c(Cl)c1 ZINC000014011180 558613468 /nfs/dbraw/zinc/61/34/68/558613468.db2.gz QAGXHIDIZXLGPF-TWGQIWQCSA-N 0 2 411.628 4.019 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccc(OCc2ccc(F)cc2)c1 ZINC000015722603 558749873 /nfs/dbraw/zinc/74/98/73/558749873.db2.gz SVBGACKXTVGSIO-STZFKDTASA-N 0 2 416.408 4.071 50 10 HICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000013785785 558869484 /nfs/dbraw/zinc/86/94/84/558869484.db2.gz BVENCVKUWIWASK-BOPFTXTBSA-N 0 2 410.788 4.406 50 10 HICALN COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)sc2c1 ZINC000100366906 559196652 /nfs/dbraw/zinc/19/66/52/559196652.db2.gz BJQRMTBZJPUWQN-GXDHUFHOSA-N 0 2 408.439 4.032 50 10 HICALN CC(C)(C)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000019789760 569429855 /nfs/dbraw/zinc/42/98/55/569429855.db2.gz HHIXPOUVFRKTND-UHFFFAOYSA-N 0 2 409.482 4.421 50 10 HICALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1ccc(Sc2ccccc2)o1 ZINC000001211058 132242492 /nfs/dbraw/zinc/24/24/92/132242492.db2.gz XLUQBFJVRWLRBT-ATVHPVEESA-N 0 2 408.410 4.236 50 10 HICALN Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013774293 558592280 /nfs/dbraw/zinc/59/22/80/558592280.db2.gz SOENLGODQDICSY-ATVHPVEESA-N 0 2 406.829 4.341 50 10 HICALN CC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004957190 559216815 /nfs/dbraw/zinc/21/68/15/559216815.db2.gz CLHYRBRCNNNBNV-MRXNPFEDSA-N 0 2 406.225 4.381 50 10 HICALN CCOc1ccccc1-n1cccc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020210185 568594060 /nfs/dbraw/zinc/59/40/60/568594060.db2.gz LJFBGHSGUFWWHF-SDXDJHTJSA-N 0 2 401.422 4.383 50 10 HICALN CCCCC(=O)N[C@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997619 568836515 /nfs/dbraw/zinc/83/65/15/568836515.db2.gz TZCXJFSOVKTVNT-HXUWFJFHSA-N 0 2 409.442 4.253 50 10 HICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1O ZINC000038188366 568976544 /nfs/dbraw/zinc/97/65/44/568976544.db2.gz KHTOOMDGBVRSPW-POHAHGRESA-N 0 2 407.209 4.214 50 10 HICALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)C ZINC000016675801 569070170 /nfs/dbraw/zinc/07/01/70/569070170.db2.gz LXOMYAHUKPQTOP-RIYZIHGNSA-N 0 2 421.280 4.251 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCCCCC2)cc1 ZINC000017196767 569276477 /nfs/dbraw/zinc/27/64/77/569276477.db2.gz IMRZOEVJWCJUNZ-HKWRFOASSA-N 0 2 407.445 4.077 50 10 HICALN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000005100696 132301630 /nfs/dbraw/zinc/30/16/30/132301630.db2.gz CCTJQBOKBVOLIZ-PDGQHHTCSA-N 0 2 411.889 4.161 50 10 HICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c5c(c3)CCCN5CCC4)C2=O)c1 ZINC000009477224 132340287 /nfs/dbraw/zinc/34/02/87/132340287.db2.gz UOFNFPJDNRZNBY-ZHZULCJRSA-N 0 2 401.466 4.201 50 10 HICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1 ZINC000013552573 558539581 /nfs/dbraw/zinc/53/95/81/558539581.db2.gz ZBLWNZWJBHBAQV-SFQUDFHCSA-N 0 2 408.410 4.236 50 10 HICALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(Br)cc3)C2=O)c(C)c1 ZINC000004991622 132297792 /nfs/dbraw/zinc/29/77/92/132297792.db2.gz QJXFQYIPEBZANR-YBEGLDIGSA-N 0 2 413.271 4.041 50 10 HICALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000000686966 557058957 /nfs/dbraw/zinc/05/89/57/557058957.db2.gz AAAYRHFLQUCWDN-KPKJPENVSA-N 0 2 412.070 4.217 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 ZINC000013894712 558600262 /nfs/dbraw/zinc/60/02/62/558600262.db2.gz YAFKJGQUNYLJJJ-STZFKDTASA-N 0 2 416.408 4.071 50 10 HICALN O=C(Oc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1)c1cccs1 ZINC000016248118 558780717 /nfs/dbraw/zinc/78/07/17/558780717.db2.gz VPJIXAKAAZZLNX-BOPFTXTBSA-N 0 2 424.865 4.082 50 10 HICALN COc1ccc(OC)c(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000017029309 558812417 /nfs/dbraw/zinc/81/24/17/558812417.db2.gz SVPLYUVJYJVCBN-OQLLNIDSSA-N 0 2 420.343 4.229 50 10 HICALN COC(=O)c1ccccc1N=C(C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000096435807 558948711 /nfs/dbraw/zinc/94/87/11/558948711.db2.gz ITBRMAOZGONTOB-LDADJPATSA-N 0 2 406.467 4.192 50 10 HICALN COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000021670079 846480943 /nfs/dbraw/zinc/48/09/43/846480943.db2.gz AHPXELALXOZLCI-UVTDQMKNSA-N 0 2 415.243 4.273 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1cccc(F)c1 ZINC000001178754 132240779 /nfs/dbraw/zinc/24/07/79/132240779.db2.gz MALVHHNDZAYPON-XSFVSMFZSA-N 0 2 416.408 4.071 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000001186787 132241245 /nfs/dbraw/zinc/24/12/45/132241245.db2.gz SINZPVZTZOPMNO-KEBDBYFISA-N 0 2 421.403 4.039 50 10 HICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccccc1F ZINC000004739690 132286577 /nfs/dbraw/zinc/28/65/77/132286577.db2.gz NBTFZVSXEYPBPA-QGOAFFKASA-N 0 2 417.440 4.208 50 10 HICALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)ccc21 ZINC000002393524 535275201 /nfs/dbraw/zinc/27/52/01/535275201.db2.gz DKZROYDANAOFRL-HMMYKYKNSA-N 0 2 403.482 4.028 50 10 HICALN O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001230377 557249468 /nfs/dbraw/zinc/24/94/68/557249468.db2.gz XWWNTGSHESASKN-UHFFFAOYSA-N 0 2 416.842 4.280 50 10 HICALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1CCCc1ccccc1 ZINC000036154326 558798129 /nfs/dbraw/zinc/79/81/29/558798129.db2.gz OEDOZTWQKNWNFA-ATVHPVEESA-N 0 2 400.481 4.134 50 10 HICALN CCn1c(C)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1C ZINC000017252685 558826227 /nfs/dbraw/zinc/82/62/27/558826227.db2.gz ASMDHOJRHUGERT-RIYZIHGNSA-N 0 2 406.269 4.302 50 10 HICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)c(C)c1 ZINC000034234789 560590854 /nfs/dbraw/zinc/59/08/54/560590854.db2.gz GHNZWCFYKZLDTK-JYRVWZFOSA-N 0 2 415.243 4.278 50 10 HICALN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)SC(=S)N1Cc1ccc(Cl)cc1 ZINC000012473623 568838420 /nfs/dbraw/zinc/83/84/20/568838420.db2.gz PQXPUDSXKHSHBY-OVCLIPMQSA-N 0 2 406.872 4.355 50 10 HICALN Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C ZINC000012648200 568885983 /nfs/dbraw/zinc/88/59/83/568885983.db2.gz UANNMXZDXLHHQF-UHFFFAOYSA-N 0 2 409.467 4.393 50 10 HICALN CCc1ccc(-c2csc(NS(=O)(=O)c3cc(OC)ccc3OC)n2)cc1 ZINC000028249030 571309774 /nfs/dbraw/zinc/30/97/74/571309774.db2.gz YLDMHEGTRYSPPS-UHFFFAOYSA-N 0 2 404.513 4.191 50 10 HICALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc12 ZINC000022107403 846531528 /nfs/dbraw/zinc/53/15/28/846531528.db2.gz HKHPLQHUGPRYBY-PDGQHHTCSA-N 0 2 406.825 4.168 50 10 HICALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1 ZINC000001211055 132242533 /nfs/dbraw/zinc/24/25/33/132242533.db2.gz XLUQBFJVRWLRBT-SFQUDFHCSA-N 0 2 408.410 4.236 50 10 HICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000009089924 132335653 /nfs/dbraw/zinc/33/56/53/132335653.db2.gz AVZKEUPZOPBIQA-XSFVSMFZSA-N 0 2 401.466 4.485 50 10 HICALN CCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC ZINC000000993997 557136776 /nfs/dbraw/zinc/13/67/76/557136776.db2.gz PMDVBRCWRSFAHW-NTEUORMPSA-N 0 2 421.280 4.252 50 10 HICALN Cc1sc(NS(=O)(=O)c2cccc3nonc32)nc1-c1ccc(C)c(Cl)c1 ZINC000001029933 557146517 /nfs/dbraw/zinc/14/65/17/557146517.db2.gz UCXPADFLLYEOSG-UHFFFAOYSA-N 0 2 420.903 4.417 50 10 HICALN COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1 ZINC000028248623 558693471 /nfs/dbraw/zinc/69/34/71/558693471.db2.gz UIZXJNSAUFQQEX-UHFFFAOYSA-N 0 2 410.904 4.282 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1 ZINC000015722856 558749897 /nfs/dbraw/zinc/74/98/97/558749897.db2.gz LPNNACRHQDVBSF-ZHZULCJRSA-N 0 2 416.408 4.071 50 10 HICALN CCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1O)Nc1ccccc1-2 ZINC000036044798 558797042 /nfs/dbraw/zinc/79/70/42/558797042.db2.gz WMDFAXAGEJFUIW-KRWDZBQOSA-N 0 2 411.443 4.158 50 10 HICALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCC2 ZINC000103433367 559155825 /nfs/dbraw/zinc/15/58/25/559155825.db2.gz BEWQELAAOPSETJ-ATVHPVEESA-N 0 2 409.511 4.440 50 10 HICALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000034234793 560590835 /nfs/dbraw/zinc/59/08/35/560590835.db2.gz MGVZOIVVTYNZMH-SDQBBNPISA-N 0 2 421.634 4.315 50 10 HICALN O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1ccco1 ZINC000001147313 560727350 /nfs/dbraw/zinc/72/73/50/560727350.db2.gz WLPDSCANCTYHMA-LDADJPATSA-N 0 2 422.824 4.178 50 10 HICALN COC(=O)c1c(N=CC2C(=O)N(c3ccccc3)N=C2C)sc2c1CC[C@@H](C)C2 ZINC000044827076 560897411 /nfs/dbraw/zinc/89/74/11/560897411.db2.gz OWTVTROZBMOCGL-LVLBFHFTSA-N 0 2 409.511 4.378 50 10 HICALN CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)SC1=S ZINC000001206181 557240890 /nfs/dbraw/zinc/24/08/90/557240890.db2.gz XXALAFVVYBAJNW-UITAMQMPSA-N 0 2 423.151 4.138 50 10 HICALN Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000013765966 558591351 /nfs/dbraw/zinc/59/13/51/558591351.db2.gz MMWOYHJVFNTBKI-YBEGLDIGSA-N 0 2 424.254 4.448 50 10 HICALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)o1 ZINC000015724103 558750047 /nfs/dbraw/zinc/75/00/47/558750047.db2.gz CQJQWVAHWOZADZ-WQRHYEAKSA-N 0 2 423.812 4.278 50 10 HICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Cl ZINC000016264821 558782052 /nfs/dbraw/zinc/78/20/52/558782052.db2.gz YAZBTUAVNQYFKP-QGOAFFKASA-N 0 2 419.868 4.414 50 10 HICALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Nc2ccccc2)cc1 ZINC000101469830 560796803 /nfs/dbraw/zinc/79/68/03/560796803.db2.gz WTJCARULYGUFAV-CWHMERMBSA-N 0 2 412.453 4.379 50 10 HICALN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(OC(F)(F)F)cc1 ZINC000095452394 568615126 /nfs/dbraw/zinc/61/51/26/568615126.db2.gz ATKULVHTAPWOEG-UHFFFAOYSA-N 0 2 402.177 4.398 50 10 HICALN O=C1C[C@H](c2ccsc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096116377 568695817 /nfs/dbraw/zinc/69/58/17/568695817.db2.gz DYTQWCZBJXFFJM-GFCCVEGCSA-N 0 2 422.414 4.079 50 10 HICALN CCCCC(=O)N[C@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997502 568836422 /nfs/dbraw/zinc/83/64/22/568836422.db2.gz AWHWKYGWHLHNDQ-HXUWFJFHSA-N 0 2 409.442 4.253 50 10 HICALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000001153660 132239339 /nfs/dbraw/zinc/23/93/39/132239339.db2.gz HYWJCHRKAGTMDA-SWEABUAFSA-N 0 2 412.873 4.492 50 10 HICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000006645255 132312288 /nfs/dbraw/zinc/31/22/88/132312288.db2.gz LJYGVLOXOVJOMK-PDGQHHTCSA-N 0 2 422.824 4.275 50 10 HICALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 ZINC000022185138 536597776 /nfs/dbraw/zinc/59/77/76/536597776.db2.gz XRPVWJJSOJZCRL-MDWZMJQESA-N 0 2 424.762 4.034 50 10 HICALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1 ZINC000001786856 557287787 /nfs/dbraw/zinc/28/77/87/557287787.db2.gz BXMDKBCYXAMCCM-UHFFFAOYSA-N 0 2 405.483 4.065 50 10 HICALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Nc2ccccc2)cc1 ZINC000097963993 558993573 /nfs/dbraw/zinc/99/35/73/558993573.db2.gz WTJCARULYGUFAV-ZPKNHPDFSA-N 0 2 412.453 4.379 50 10 HICALN COc1ccc(OC)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000011615557 559114680 /nfs/dbraw/zinc/11/46/80/559114680.db2.gz FFABNVMZUBWTEF-UHFFFAOYSA-N 0 2 410.904 4.282 50 10 HICALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000015769378 560856070 /nfs/dbraw/zinc/85/60/70/560856070.db2.gz URVWHSWBVUMJHG-XYOKQWHBSA-N 0 2 424.762 4.034 50 10 HICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccc2ccccc2c1 ZINC000003363495 560888192 /nfs/dbraw/zinc/88/81/92/560888192.db2.gz MMPRYALCGUSTGN-CJLVFECKSA-N 0 2 407.429 4.297 50 10 HICALN CC(=O)n1cc(C=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000021670050 846480459 /nfs/dbraw/zinc/48/04/59/846480459.db2.gz FMSDLMXCSFNXAP-WQRHYEAKSA-N 0 2 401.422 4.425 50 10 HICALN O=S(=O)(Nc1cc(Cl)ccc1N1CCCCC1)c1cccc2nsnc21 ZINC000003333415 132264828 /nfs/dbraw/zinc/26/48/28/132264828.db2.gz CVXYUDVNZPKRFO-UHFFFAOYSA-N 0 2 408.936 4.136 50 10 HICALN COc1ccc(OC)c(NC(C)=C2C(C)=NN(c3nc4ccccc4s3)C2=O)c1 ZINC000100422701 559135046 /nfs/dbraw/zinc/13/50/46/559135046.db2.gz OWCPGLNSDHRKPC-UNOMPAQXSA-N 0 2 408.483 4.422 50 10 HICALN COc1ccc(OC)c(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000100422701 559135047 /nfs/dbraw/zinc/13/50/47/559135047.db2.gz OWCPGLNSDHRKPC-UNOMPAQXSA-N 0 2 408.483 4.422 50 10 HICALN CCSC1=NSC2=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=N)N12 ZINC000004971112 559220381 /nfs/dbraw/zinc/22/03/81/559220381.db2.gz OQLPOCYBEXXQKP-HEXJDIJZSA-N 0 2 401.300 4.029 50 10 HICALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000038170694 568570191 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