smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408529841 555724147 /nfs/dbraw/zinc/72/41/47/555724147.db2.gz DGQXDQQAIZGYLG-CQSZACIVSA-N -1 0 434.330 3.524 40 30 IHEBRM N#C[C@@H]1C2=C(CCCC2)S[C@@H]1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741411 556214334 /nfs/dbraw/zinc/21/43/34/556214334.db2.gz PREOJHRYJAPVSM-PJGXRSCFSA-N -1 0 444.969 3.815 40 30 IHEBRM CCOc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408741493 556214338 /nfs/dbraw/zinc/21/43/38/556214338.db2.gz MHFVOSDUQOKLRX-VPNURPJOSA-N -1 0 446.326 3.614 40 30 IHEBRM Cc1ccc2nc3[n-]c(NN=Cc4cc5c(cc4Br)OCO5)nnc-3c2c1 ZINC000015015407 556484833 /nfs/dbraw/zinc/48/48/33/556484833.db2.gz UIECRUJNVBYTOC-IFRROFPPSA-N -1 0 425.246 3.752 40 30 IHEBRM O=S(=O)([O-])CCCn1c2ccccc2s/c1=N\N=C/c1c(O)ccc2ccccc21 ZINC000015133547 556505705 /nfs/dbraw/zinc/50/57/05/556505705.db2.gz BWCKBBXNVQGCGK-OZJYVCHOSA-N -1 0 441.534 3.774 40 30 IHEBRM COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N ZINC000013568726 556697715 /nfs/dbraw/zinc/69/77/15/556697715.db2.gz MAZLLCADOIRINS-UHFFFAOYSA-N -1 0 435.914 3.868 40 30 IHEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC#N ZINC000408785540 556855822 /nfs/dbraw/zinc/85/58/22/556855822.db2.gz HBMFQTRJHNUGDD-RIYZIHGNSA-N -1 0 446.246 3.571 40 30 IHEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408799996 556858090 /nfs/dbraw/zinc/85/80/90/556858090.db2.gz MMWJBZOHLIZWIZ-LFIBNONCSA-N -1 0 426.856 3.888 40 30 IHEBRM N#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408844524 556868268 /nfs/dbraw/zinc/86/82/68/556868268.db2.gz DMXBNIXVLSUHER-JLHYYAGUSA-N -1 0 432.288 3.727 40 30 IHEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000408896766 556881180 /nfs/dbraw/zinc/88/11/80/556881180.db2.gz HVZREQFASVNZIN-ATVHPVEESA-N -1 0 441.281 3.989 40 30 IHEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC(=O)[O-] ZINC000408931086 556894578 /nfs/dbraw/zinc/89/45/78/556894578.db2.gz GZQNBEJEYHVJHZ-WSDLNYQXSA-N -1 0 449.301 3.508 40 30 IHEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1[O-] ZINC000409038776 556927886 /nfs/dbraw/zinc/92/78/86/556927886.db2.gz FPZDQABKBJGUGM-QBROUFQSSA-N -1 0 428.058 3.777 40 30 IHEBRM CCN1C(=O)/C(=C\c2cccc(OCC(=O)OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409059081 556936355 /nfs/dbraw/zinc/93/63/55/556936355.db2.gz OWFDRKCOLZFAAQ-PUGVQKEDSA-N -1 0 440.477 3.561 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409061623 556939407 /nfs/dbraw/zinc/93/94/07/556939407.db2.gz YOOTXUXESOKBEV-CZZIWQEQSA-N -1 0 427.438 3.926 40 30 IHEBRM O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc([O-])c([N+](=O)[O-])c1)C1c3ccccc3C2c2ccccc21 ZINC000409144193 556976055 /nfs/dbraw/zinc/97/60/55/556976055.db2.gz JXTYIKPXOOPTSS-VOVWPHFWSA-N -1 0 439.427 3.527 40 30 IHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409284219 557048961 /nfs/dbraw/zinc/04/89/61/557048961.db2.gz UNHQPEZQCSUXSY-UHFFFAOYSA-N -1 0 445.273 3.953 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409303356 557056016 /nfs/dbraw/zinc/05/60/16/557056016.db2.gz ILCTZSNGXQJENF-UHFFFAOYSA-N -1 0 431.246 3.778 40 30 IHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409308704 557056592 /nfs/dbraw/zinc/05/65/92/557056592.db2.gz YEAMQKCMQHRPDB-UHFFFAOYSA-N -1 0 445.273 3.953 40 30 IHEBRM CN(c1ccccc1)C1=C/C(=N/S(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2C1=O ZINC000102605807 557358217 /nfs/dbraw/zinc/35/82/17/557358217.db2.gz CBRBZOLUKWOAMO-DAFNUICNSA-N -1 0 446.484 3.779 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000015013087 568827843 /nfs/dbraw/zinc/82/78/43/568827843.db2.gz WYTMDRCDVSEXSK-BOPFTXTBSA-N -1 0 438.867 3.726 40 30 IHEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000004162317 556820537 /nfs/dbraw/zinc/82/05/37/556820537.db2.gz FMCMZHJTXJQQCN-RLLQIKCJSA-N -1 0 429.505 3.558 40 30 IHEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC#N ZINC000408767800 556830303 /nfs/dbraw/zinc/83/03/03/556830303.db2.gz OMWJDDGTFHQFRY-CXUHLZMHSA-N -1 0 439.855 3.534 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000408801789 556858812 /nfs/dbraw/zinc/85/88/12/556858812.db2.gz BRSIDRWAXDXSQD-MHWRWJLKSA-N -1 0 426.856 3.888 40 30 IHEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC#N ZINC000408843711 556868293 /nfs/dbraw/zinc/86/82/93/556868293.db2.gz AUAICOOVPWYXFG-CXUHLZMHSA-N -1 0 439.855 3.534 40 30 IHEBRM N#CCOc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000408843050 556869531 /nfs/dbraw/zinc/86/95/31/556869531.db2.gz CYHIJDFPWDDXMV-ZRDIBKRKSA-N -1 0 432.288 3.727 40 30 IHEBRM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N ZINC000408982280 556907992 /nfs/dbraw/zinc/90/79/92/556907992.db2.gz DBGBBSWTNZNCFK-YBEGLDIGSA-N -1 0 439.855 3.616 40 30 IHEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408983860 556908302 /nfs/dbraw/zinc/90/83/02/556908302.db2.gz NUJUYFJPDMJNIM-BOPFTXTBSA-N -1 0 438.867 3.726 40 30 IHEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)c1 ZINC000408999783 556914116 /nfs/dbraw/zinc/91/41/16/556914116.db2.gz VUDQHDYJWPFUIB-VROXFSQNSA-N -1 0 445.838 3.510 40 30 IHEBRM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC(=O)[O-] ZINC000409038058 556927690 /nfs/dbraw/zinc/92/76/90/556927690.db2.gz OKBWDKOKRZJZLG-FPQMYIDKSA-N -1 0 440.699 3.916 40 30 IHEBRM COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409067968 556942604 /nfs/dbraw/zinc/94/26/04/556942604.db2.gz FBTQZYWSHOWNRV-UHFFFAOYSA-N -1 0 425.481 3.592 40 30 IHEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C1=O ZINC000409076634 556944042 /nfs/dbraw/zinc/94/40/42/556944042.db2.gz BIWKIERIWSKJQK-WJDWOHSUSA-N -1 0 441.461 3.603 40 30 IHEBRM COc1cc(/C=N/c2ccccc2C)cc(I)c1OCC(=O)[O-] ZINC000409215025 557009582 /nfs/dbraw/zinc/00/95/82/557009582.db2.gz ZUNGRKKNBJPXOD-DJKKODMXSA-N -1 0 425.222 3.822 40 30 IHEBRM C=CCOc1c(Br)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC ZINC000409326461 557067376 /nfs/dbraw/zinc/06/73/76/557067376.db2.gz BWVYAIUBKPRDGY-WAYWQWQTSA-N -1 0 438.234 3.692 40 30 IHEBRM COCCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000100331151 557257801 /nfs/dbraw/zinc/25/78/01/557257801.db2.gz JJPTZNBDQKJBEI-MSYUKONTSA-N -1 0 429.454 3.559 40 30 IHEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCC#N ZINC000059135595 557815247 /nfs/dbraw/zinc/81/52/47/557815247.db2.gz RDWKHCKNTCGFKI-LDADJPATSA-N -1 0 435.411 3.972 40 30 IHEBRM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000059198195 557818563 /nfs/dbraw/zinc/81/85/63/557818563.db2.gz QSGXQYMHQMEHGV-SFQUDFHCSA-N -1 0 425.238 3.968 40 30 IHEBRM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100123874 568841495 /nfs/dbraw/zinc/84/14/95/568841495.db2.gz RPZFCVKTPLFZJU-VABKMULXSA-N -1 0 425.444 3.618 40 30 IHEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(I)o3)SC2=N)s1 ZINC000033767827 569261897 /nfs/dbraw/zinc/26/18/97/569261897.db2.gz MANRBWIVXJWPGR-FPCXVTQDSA-N -1 0 431.280 3.716 40 30 IHEBRM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000001102907 555629023 /nfs/dbraw/zinc/62/90/23/555629023.db2.gz ZQRTZLPPEQDCRW-CAOOACKPSA-N -1 0 448.136 3.538 40 30 IHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408535927 555756823 /nfs/dbraw/zinc/75/68/23/555756823.db2.gz PBEAGZLXHOPNKK-SNVBAGLBSA-N -1 0 438.640 3.843 40 30 IHEBRM CCOc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740534 556212924 /nfs/dbraw/zinc/21/29/24/556212924.db2.gz GTEORTLETULCNG-XYHOIZSOSA-N -1 0 446.326 3.614 40 30 IHEBRM O=C([O-])COc1ccccc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O ZINC000408750013 556227174 /nfs/dbraw/zinc/22/71/74/556227174.db2.gz WERGLTTVLRLCNC-VIZOYTHASA-N -1 0 433.829 3.603 40 30 IHEBRM C[C@@H](N1C(=O)[N-]C(=O)/C(=C\c2ccccc2OCC#N)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576081 556616184 /nfs/dbraw/zinc/61/61/84/556616184.db2.gz IAVMJBOYQOWAFQ-KIEYOYQXSA-N -1 0 433.508 3.656 40 30 IHEBRM N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000013568716 556697559 /nfs/dbraw/zinc/69/75/59/556697559.db2.gz VSSJGFHQKOSBOQ-UHFFFAOYSA-N -1 0 425.413 3.916 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000408797955 556857546 /nfs/dbraw/zinc/85/75/46/556857546.db2.gz DBLYMZIGVTWGPX-MHWRWJLKSA-N -1 0 438.867 3.644 40 30 IHEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408816696 556863943 /nfs/dbraw/zinc/86/39/43/556863943.db2.gz VDOJLFZRMSQYCL-XSFVSMFZSA-N -1 0 443.415 3.979 40 30 IHEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408819207 556864833 /nfs/dbraw/zinc/86/48/33/556864833.db2.gz YOVJZWAGISNQLK-RVDMUPIBSA-N -1 0 429.259 3.980 40 30 IHEBRM N#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000408855370 556872005 /nfs/dbraw/zinc/87/20/05/556872005.db2.gz MCQGKGILJYOQIV-NTUHNPAUSA-N -1 0 434.210 3.701 40 30 IHEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000409049211 556932058 /nfs/dbraw/zinc/93/20/58/556932058.db2.gz VPUPHKJAHJVWRN-MHWRWJLKSA-N -1 0 445.258 3.680 40 30 IHEBRM CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409059880 556936821 /nfs/dbraw/zinc/93/68/21/556936821.db2.gz YEVHKXACCYZEQI-OUYOUGTCSA-N -1 0 427.438 3.926 40 30 IHEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)ccc1O ZINC000409069151 556942853 /nfs/dbraw/zinc/94/28/53/556942853.db2.gz CDSLQQGJPDSABC-UHFFFAOYSA-N -1 0 425.481 3.679 40 30 IHEBRM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([O-])c([N+](=O)[O-])c1)C1c3ccccc3C2c2ccccc21 ZINC000409144182 556976066 /nfs/dbraw/zinc/97/60/66/556976066.db2.gz JXTYIKPXOOPTSS-VFHOGBNHSA-N -1 0 439.427 3.527 40 30 IHEBRM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nnc1-c1ccccc1O ZINC000409412135 557104856 /nfs/dbraw/zinc/10/48/56/557104856.db2.gz RXHCJHHGNYLQFD-UHFFFAOYSA-N -1 0 444.900 3.919 40 30 IHEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1O[C@H](C)C(=O)[O-] ZINC000409407093 557106933 /nfs/dbraw/zinc/10/69/33/557106933.db2.gz ZSGGXAMJNISIIV-MRXNPFEDSA-N -1 0 443.459 3.806 40 30 IHEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)OC ZINC000059135545 557815279 /nfs/dbraw/zinc/81/52/79/557815279.db2.gz KHMMEOQXJKSAHH-LDADJPATSA-N -1 0 438.411 3.613 40 30 IHEBRM CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)[O-] ZINC000059639428 557824236 /nfs/dbraw/zinc/82/42/36/557824236.db2.gz HDRWPAKJTBEZJE-UHFFFAOYSA-N -1 0 431.238 3.774 40 30 IHEBRM O=C([O-])COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000002772307 568789186 /nfs/dbraw/zinc/78/91/86/568789186.db2.gz XKVGNAJJKWAGIW-QHCPKHFHSA-N -1 0 444.512 3.963 40 30 IHEBRM C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000001284804 519142313 /nfs/dbraw/zinc/14/23/13/519142313.db2.gz LRRDKNLLZBTYGS-UHFFFAOYSA-N -1 0 429.523 3.690 40 30 IHEBRM C=CCOc1c(Br)cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc1OC ZINC000408632748 556004591 /nfs/dbraw/zinc/00/45/91/556004591.db2.gz SCNBEYZSXRWPFQ-LCYFTJDESA-N -1 0 440.319 3.921 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OCC ZINC000408800518 556858410 /nfs/dbraw/zinc/85/84/10/556858410.db2.gz NJNHPEMFICCAKQ-NTCAYCPXSA-N -1 0 426.856 3.970 40 30 IHEBRM COCCCN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408939770 556896488 /nfs/dbraw/zinc/89/64/88/556896488.db2.gz UICBBRKSTFMKNH-WJACMBERSA-N -1 0 443.481 3.950 40 30 IHEBRM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409046683 556929043 /nfs/dbraw/zinc/92/90/43/556929043.db2.gz LELFLIJBQIJKTF-LICLKQGHSA-N -1 0 443.297 3.946 40 30 IHEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000409041332 556929265 /nfs/dbraw/zinc/92/92/65/556929265.db2.gz UZQQBDNENUWYCS-QBROUFQSSA-N -1 0 428.058 3.777 40 30 IHEBRM [O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)c(O)c1Br ZINC000409047858 556931752 /nfs/dbraw/zinc/93/17/52/556931752.db2.gz NNEVYLKFDCVSIJ-UBKPWBPPSA-N -1 0 426.068 3.945 40 30 IHEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1O ZINC000409067864 556942333 /nfs/dbraw/zinc/94/23/33/556942333.db2.gz QIFSMYGTYUWBNK-UHFFFAOYSA-N -1 0 437.492 3.627 40 30 IHEBRM CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])c(OC)c2)C2=C1CCCC2=O ZINC000409073945 556946926 /nfs/dbraw/zinc/94/69/26/556946926.db2.gz OIHDUPADYICBLG-UHFFFAOYSA-N -1 0 425.481 3.592 40 30 IHEBRM CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409233580 557024968 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426.856 3.752 40 30 IHEBRM C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409196052 556994131 /nfs/dbraw/zinc/99/41/31/556994131.db2.gz YLPOPFKCHUTYDG-XDHOZWIPSA-N -1 0 436.464 3.614 40 30 IHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409319335 557061330 /nfs/dbraw/zinc/06/13/30/557061330.db2.gz DRGFUHCILHBWKA-UHFFFAOYSA-N -1 0 431.246 3.608 40 30 IHEBRM CCOc1ccc(S(=O)(=O)N=C2C=CC(=S(=O)([O-])Nc3nccs3)C=C2)cc1 ZINC000585171880 557135007 /nfs/dbraw/zinc/13/50/07/557135007.db2.gz KFAVADXMRJEYQC-UHFFFAOYSA-N -1 0 439.540 3.585 40 30 IHEBRM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCC(=O)N1CCCCC1 ZINC000007890483 557222844 /nfs/dbraw/zinc/22/28/44/557222844.db2.gz KIRZTXIOZPVVAU-BUVRLJJBSA-N -1 0 425.485 3.621 40 30 IHEBRM CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)[O-])CC(=O)N2CCc2ccccc2F)cc1 ZINC000100129089 557241647 /nfs/dbraw/zinc/24/16/47/557241647.db2.gz OSWPRHJVGVINAC-RWUVGJFLSA-N -1 0 444.484 3.651 40 30 IHEBRM CCOc1cc(C=Nn2c(CC)n[n-]c2=S)ccc1OCC(=O)Nc1ccccc1 ZINC000057618224 557255551 /nfs/dbraw/zinc/25/55/51/557255551.db2.gz GOVGRYWKTCYRAG-LPYMAVHISA-N -1 0 425.514 3.801 40 30 IHEBRM N#CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000059198283 557818473 /nfs/dbraw/zinc/81/84/73/557818473.db2.gz DOFLOLUXHZUCOK-RVDMUPIBSA-N -1 0 426.226 3.858 40 30 IHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218236197 568740992 /nfs/dbraw/zinc/74/09/92/568740992.db2.gz QMQGLPPCEQPVHH-ZOBUZTSGSA-N -1 0 440.702 3.637 40 30 IHEBRM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000016136172 568829263 /nfs/dbraw/zinc/82/92/63/568829263.db2.gz NVEKYJWNTMVGIP-DHDCSXOGSA-N -1 0 425.784 3.767 40 30 IHEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(Br)cc1 ZINC000409205083 569287175 /nfs/dbraw/zinc/28/71/75/569287175.db2.gz LCLOYAKYXJVGHG-KMKOMSMNSA-N -1 0 440.228 3.874 40 30 IHEBRM COC(=O)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(Cl)c3)nc2C(=O)[O-])cc1 ZINC000409203575 569287240 /nfs/dbraw/zinc/28/72/40/569287240.db2.gz XPNBZVFFRWAZGJ-POHAHGRESA-N -1 0 449.850 3.721 40 30 IHEBRM CS[C@@H]1C(C(=O)c2ccc(Br)cc2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716447 569288780 /nfs/dbraw/zinc/28/87/80/569288780.db2.gz KKTJRJLCYRCZIM-GOSISDBHSA-N -1 0 426.332 3.590 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739978 556211268 /nfs/dbraw/zinc/21/12/68/556211268.db2.gz CDNMPUBPVIFCDK-RVQTXVGNSA-N -1 0 437.264 3.668 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408739891 556211284 /nfs/dbraw/zinc/21/12/84/556211284.db2.gz BLVZBZOVNVCRHB-UMXKZIAQSA-N -1 0 436.718 3.869 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408742456 556215569 /nfs/dbraw/zinc/21/55/69/556215569.db2.gz RAWUCOAWTMHANU-AHURVMIPSA-N -1 0 436.718 3.869 40 30 IHEBRM O=C([O-])COc1cccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)c1 ZINC000408749963 556227153 /nfs/dbraw/zinc/22/71/53/556227153.db2.gz VLGCZQVGBCUQMQ-VIZOYTHASA-N -1 0 433.829 3.603 40 30 IHEBRM CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000408793811 556856988 /nfs/dbraw/zinc/85/69/88/556856988.db2.gz GHLVQLCLMOTYEW-JBFWGNJVSA-N -1 0 440.477 3.561 40 30 IHEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408800454 556858097 /nfs/dbraw/zinc/85/80/97/556858097.db2.gz MJXBVDQXLSVPNY-LICLKQGHSA-N -1 0 426.856 3.888 40 30 IHEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000408809793 556862135 /nfs/dbraw/zinc/86/21/35/556862135.db2.gz JEGXKXATWJWUJL-RCCKNPSSSA-N -1 0 426.497 3.992 40 30 IHEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C(=O)N1C ZINC000408913751 556889300 /nfs/dbraw/zinc/88/93/00/556889300.db2.gz RKYFKQVXHCCFON-FFXWWKDOSA-N -1 0 426.494 3.955 40 30 IHEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC#N ZINC000408990530 556911082 /nfs/dbraw/zinc/91/10/82/556911082.db2.gz NSLYEXBBUFXZTI-ZHZULCJRSA-N -1 0 445.475 3.555 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCCC ZINC000409064963 556941147 /nfs/dbraw/zinc/94/11/47/556941147.db2.gz JQPHFWCJBBOXOR-CPNJWEJPSA-N -1 0 436.464 3.585 40 30 IHEBRM O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc(Br)cc2)C2=C1CCCC2=O ZINC000409218954 557013163 /nfs/dbraw/zinc/01/31/63/557013163.db2.gz YXNVHLTXDYLMAI-UHFFFAOYSA-N -1 0 430.298 3.947 40 30 IHEBRM CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409228639 557015291 /nfs/dbraw/zinc/01/52/91/557015291.db2.gz BWRICKHVMJNOJC-POFMJUNKSA-N -1 0 429.454 3.942 40 30 IHEBRM COc1cccc(/C=N\c2ccccc2I)c1O[C@H](C)C(=O)[O-] ZINC000409236563 557018598 /nfs/dbraw/zinc/01/85/98/557018598.db2.gz SUZXOOVZADRFDE-XEQXHXIFSA-N -1 0 425.222 3.902 40 30 IHEBRM CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(OCC(=O)[O-])c1 ZINC000409276859 557044617 /nfs/dbraw/zinc/04/46/17/557044617.db2.gz XFSQPEYICDKSSP-UHFFFAOYSA-N -1 0 448.523 3.856 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1 ZINC000409286142 557044649 /nfs/dbraw/zinc/04/46/49/557044649.db2.gz VVDYSIFDTDHFAQ-UHFFFAOYSA-N -1 0 444.285 3.628 40 30 IHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409305800 557058715 /nfs/dbraw/zinc/05/87/15/557058715.db2.gz XLDGVCKJKYSFKX-UHFFFAOYSA-N -1 0 445.273 3.998 40 30 IHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409331790 557065491 /nfs/dbraw/zinc/06/54/91/557065491.db2.gz IAZKNWAJABDTHN-UHFFFAOYSA-N -1 0 431.246 3.608 40 30 IHEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)ccc1O[C@H](C)C(=O)[O-] ZINC000409401008 557101745 /nfs/dbraw/zinc/10/17/45/557101745.db2.gz BOOGTKKFNVHYFD-MRXNPFEDSA-N -1 0 443.459 3.806 40 30 IHEBRM O=C(C=CC=Cc1ccccc1)C1=C([O-])[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O ZINC000104242751 557323341 /nfs/dbraw/zinc/32/33/41/557323341.db2.gz OHBXOPWDEWQHDF-KLZKNSJSSA-N -1 0 446.503 3.842 40 30 IHEBRM O=C([O-])COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000002772306 568789053 /nfs/dbraw/zinc/78/90/53/568789053.db2.gz XKVGNAJJKWAGIW-HSZRJFAPSA-N -1 0 444.512 3.963 40 30 IHEBRM N#Cc1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 ZINC000102915914 568890383 /nfs/dbraw/zinc/89/03/83/568890383.db2.gz ZIIWEVVIUDNLCQ-NZQKXSOJSA-N -1 0 442.402 3.616 40 30 IHEBRM CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(C(=O)[O-])c2)c(OCC)c1 ZINC000108064752 569262384 /nfs/dbraw/zinc/26/23/84/569262384.db2.gz KHTXZQKQZIDTKG-FOKLQQMPSA-N -1 0 435.933 3.834 40 30 IHEBRM CCOc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(OCC)cc3)nc2C(=O)[O-])cc1 ZINC000409193213 569287164 /nfs/dbraw/zinc/28/71/64/569287164.db2.gz FNDMTJWLKXZLEG-AUWJEWJLSA-N -1 0 431.448 3.770 40 30 IHEBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C1=O ZINC000409237256 569287360 /nfs/dbraw/zinc/28/73/60/569287360.db2.gz JBIXEYLPIZJFBW-QGOAFFKASA-N -1 0 427.416 3.883 40 30 IHEBRM COC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000013574702 522075990 /nfs/dbraw/zinc/07/59/90/522075990.db2.gz TVLXNHPOCUMVHT-DAFNUICNSA-N -1 0 443.419 3.600 40 30 IHEBRM COc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)cc1 ZINC000016186409 523878956 /nfs/dbraw/zinc/87/89/56/523878956.db2.gz KZRDVXFNRKAMED-RWEWTDSWSA-N -1 0 442.475 3.983 40 30 IHEBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC#N)cc3)C(=O)[O-])o2)c1 ZINC000408631296 556002967 /nfs/dbraw/zinc/00/29/67/556002967.db2.gz DFOOGLXHBHXFPU-NVMNQCDNSA-N -1 0 439.449 3.874 40 30 IHEBRM CC1(C)CC2=C(C(=O)C1)[C@H](c1ccc([O-])c([N+](=O)[O-])c1)C1(O2)C(=O)CC(C)(C)CC1=O ZINC000034771975 556582381 /nfs/dbraw/zinc/58/23/81/556582381.db2.gz AGZPMZAXYMKWSC-FQEVSTJZSA-N -1 0 427.453 3.754 40 30 IHEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O ZINC000408813005 556861059 /nfs/dbraw/zinc/86/10/59/556861059.db2.gz CRKIXTUIMNAGJJ-RCCKNPSSSA-N -1 0 442.496 3.692 40 30 IHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408834513 556866922 /nfs/dbraw/zinc/86/69/22/556866922.db2.gz WJJMYGZPOUGALB-GXDHUFHOSA-N -1 0 442.855 3.588 40 30 IHEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408849228 556870414 /nfs/dbraw/zinc/87/04/14/556870414.db2.gz YLZXIHKDIRHJTF-KGENOOAVSA-N -1 0 444.487 3.719 40 30 IHEBRM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408876739 556876869 /nfs/dbraw/zinc/87/68/69/556876869.db2.gz QQSDUYBVUCPTAY-KAMYIIQDSA-N -1 0 445.244 3.819 40 30 IHEBRM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)[O-] ZINC000408910011 556887512 /nfs/dbraw/zinc/88/75/12/556887512.db2.gz INKZYLYTGZBKTP-OCKHKDLRSA-N -1 0 438.234 3.665 40 30 IHEBRM CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000409067083 556942191 /nfs/dbraw/zinc/94/21/91/556942191.db2.gz JCZWGJISQUMJJR-ZDQJFFFYSA-N -1 0 440.477 3.561 40 30 IHEBRM C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409093788 556949863 /nfs/dbraw/zinc/94/98/63/556949863.db2.gz BNEOLZDINMLBQC-IZZDOVSWSA-N -1 0 432.679 3.788 40 30 IHEBRM CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCC(=O)[O-] ZINC000409211359 557005905 /nfs/dbraw/zinc/00/59/05/557005905.db2.gz MZRHVGYICWEDDZ-VXLYETTFSA-N -1 0 425.222 3.904 40 30 IHEBRM CCOC(=O)[C@H]1C(C=O)=C([O-])c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 ZINC000104352671 557325575 /nfs/dbraw/zinc/32/55/75/557325575.db2.gz OSEHBKAFOZEZCG-FFBCTHBHSA-N -1 0 442.464 3.670 40 30 IHEBRM N#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000059198163 557818508 /nfs/dbraw/zinc/81/85/08/557818508.db2.gz GOENKTSKFARFBF-LFIBNONCSA-N -1 0 426.226 3.858 40 30 IHEBRM N#C[C@@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218236130 568741049 /nfs/dbraw/zinc/74/10/49/568741049.db2.gz QMQGLPPCEQPVHH-HLLBOEOZSA-N -1 0 440.702 3.637 40 30 IHEBRM N#Cc1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 ZINC000102915916 568890368 /nfs/dbraw/zinc/89/03/68/568890368.db2.gz ZIIWEVVIUDNLCQ-NFBKMPQASA-N -1 0 442.402 3.616 40 30 IHEBRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037342269 569149019 /nfs/dbraw/zinc/14/90/19/569149019.db2.gz CXDUGZYOGIVLKU-RQZCQDPDSA-N -1 0 425.422 3.807 40 30 IHEBRM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)nnc1-c1cccnc1 ZINC000006073560 519214711 /nfs/dbraw/zinc/21/47/11/519214711.db2.gz JRTXAVGZEJELLO-UHFFFAOYSA-N -1 0 429.889 3.609 40 30 IHEBRM C[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000059478101 525115753 /nfs/dbraw/zinc/11/57/53/525115753.db2.gz BIQQJSWPUILQKQ-PMZVGICISA-N -1 0 446.588 3.662 40 30 IHEBRM Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000003050549 555882679 /nfs/dbraw/zinc/88/26/79/555882679.db2.gz OKSRNRXNHPOIDJ-KEBDBYFISA-N -1 0 431.246 3.611 40 30 IHEBRM CCOc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740531 556213023 /nfs/dbraw/zinc/21/30/23/556213023.db2.gz GTEORTLETULCNG-BTZNOAQDSA-N -1 0 446.326 3.614 40 30 IHEBRM Cc1ccc(C)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408742134 556215661 /nfs/dbraw/zinc/21/56/61/556215661.db2.gz POAKXWISEDUXAH-SBUZPKSBSA-N -1 0 430.327 3.832 40 30 IHEBRM COc1cc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)cc(Br)c1O ZINC000015018340 556486999 /nfs/dbraw/zinc/48/69/99/556486999.db2.gz PTUWPKPVHNBGAH-DNTJNYDQSA-N -1 0 427.262 3.737 40 30 IHEBRM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)[O-] ZINC000033552670 556565581 /nfs/dbraw/zinc/56/55/81/556565581.db2.gz IKVZTCRBSFISFJ-OCKHKDLRSA-N -1 0 438.234 3.665 40 30 IHEBRM CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000408795527 556856947 /nfs/dbraw/zinc/85/69/47/556856947.db2.gz LLDJAGDMTDBRRI-JBFWGNJVSA-N -1 0 440.477 3.561 40 30 IHEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)s1 ZINC000222590320 556887468 /nfs/dbraw/zinc/88/74/68/556887468.db2.gz LLZWAHLPBPWOFW-UHFFFAOYSA-N -1 0 444.629 3.933 40 30 IHEBRM CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1ccccc1 ZINC000408928802 556893437 /nfs/dbraw/zinc/89/34/37/556893437.db2.gz KBJFWTFVHIYRKG-UVOXWLTBSA-N -1 0 426.494 3.791 40 30 IHEBRM COc1cccc(/C=N\c2cccc(I)c2)c1O[C@@H](C)C(=O)[O-] ZINC000409239457 557020753 /nfs/dbraw/zinc/02/07/53/557020753.db2.gz NKWUNMLRCNRIPQ-ORPVNXHJSA-N -1 0 425.222 3.902 40 30 IHEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC(=O)[O-] ZINC000409296131 557053180 /nfs/dbraw/zinc/05/31/80/557053180.db2.gz HFCOEJXTTFWAAP-UHFFFAOYSA-N -1 0 435.480 3.798 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1 ZINC000409302925 557055884 /nfs/dbraw/zinc/05/58/84/557055884.db2.gz HHKYQMWTNNQEBX-UHFFFAOYSA-N -1 0 444.285 3.628 40 30 IHEBRM Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])S2)c1 ZINC000059533865 557827488 /nfs/dbraw/zinc/82/74/88/557827488.db2.gz XMGSOIOOXMMEIR-APSNUPSMSA-N -1 0 428.426 3.586 40 30 IHEBRM CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000107565690 569262299 /nfs/dbraw/zinc/26/22/99/569262299.db2.gz LRXDRLPNTRWNDR-UFFVCSGVSA-N -1 0 436.331 3.544 40 30 IHEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)c1 ZINC000409198851 569287203 /nfs/dbraw/zinc/28/72/03/569287203.db2.gz LYXMIRRGBDIWSB-ALCCZGGFSA-N -1 0 436.811 3.843 40 30 IHEBRM CCOc1c(I)cc(C=NNc2ccc(C(=O)[O-])cc2)cc1OC ZINC000035228855 520610812 /nfs/dbraw/zinc/61/08/12/520610812.db2.gz FLQDSGNBZHNCOR-GRSHGNNSSA-N -1 0 440.237 3.843 40 30 IHEBRM COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000013465439 522308756 /nfs/dbraw/zinc/30/87/56/522308756.db2.gz BYGHDAHGPODUPZ-UHFFFAOYSA-N -1 0 445.899 3.855 40 30 IHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408534831 555754953 /nfs/dbraw/zinc/75/49/53/555754953.db2.gz MQCJRCOJGFSIIP-JTQLQIEISA-N -1 0 438.640 3.843 40 30 IHEBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCC#N)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631256 556002535 /nfs/dbraw/zinc/00/25/35/556002535.db2.gz CQNKUQLWSCICBF-NVMNQCDNSA-N -1 0 438.465 3.609 40 30 IHEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408782057 556854810 /nfs/dbraw/zinc/85/48/10/556854810.db2.gz VLGSUJBXSRQMQI-RCCKNPSSSA-N -1 0 444.487 3.801 40 30 IHEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)S2)cc1 ZINC000408966104 556902799 /nfs/dbraw/zinc/90/27/99/556902799.db2.gz YZTGANAYWXPFMM-CXUHLZMHSA-N -1 0 448.884 3.712 40 30 IHEBRM CN(C)c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409054561 556938262 /nfs/dbraw/zinc/93/82/62/556938262.db2.gz BVYVYKHDEQVLEK-OUYOUGTCSA-N -1 0 426.454 3.593 40 30 IHEBRM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc([O-])c([N+](=O)[O-])c1)C1c3ccccc3C2c2ccccc21 ZINC000409144173 556975978 /nfs/dbraw/zinc/97/59/78/556975978.db2.gz JXTYIKPXOOPTSS-CEDSOCQSSA-N -1 0 439.427 3.527 40 30 IHEBRM O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409160823 556978426 /nfs/dbraw/zinc/97/84/26/556978426.db2.gz JFMNITHTRWYMMQ-VOVWPHFWSA-N -1 0 439.427 3.527 40 30 IHEBRM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409201478 557000572 /nfs/dbraw/zinc/00/05/72/557000572.db2.gz NLBCUEAZUQCXNT-IMLXPYHXSA-N -1 0 426.922 3.901 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409225161 557013696 /nfs/dbraw/zinc/01/36/96/557013696.db2.gz JMZANQBXBDWDIC-CXUHLZMHSA-N -1 0 442.924 3.922 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409283418 557048552 /nfs/dbraw/zinc/04/85/52/557048552.db2.gz RDOXZMSYFJPJEV-UHFFFAOYSA-N -1 0 431.246 3.778 40 30 IHEBRM N#Cc1c(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)sc2c1CCCC2 ZINC000100484457 557149727 /nfs/dbraw/zinc/14/97/27/557149727.db2.gz VVIUBUSDZHBJIQ-UHFFFAOYSA-N -1 0 442.547 3.710 40 30 IHEBRM C=CCN1C(=O)[C@H](CC(=O)NCCCCCC(=O)[O-])S/C1=N/c1ccc(Cl)cc1 ZINC000101113257 557283236 /nfs/dbraw/zinc/28/32/36/557283236.db2.gz NVYSVLMGIRKUKM-AEKNLGIRSA-N -1 0 437.949 3.609 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000014132869 557421589 /nfs/dbraw/zinc/42/15/89/557421589.db2.gz LSKOVIHONMANQN-XNTDXEJSSA-N -1 0 426.856 3.888 40 30 IHEBRM COc1ccc(C=CC(=O)NC(=S)[N-]n2c(C)nnc2SCc2ccccc2)cc1 ZINC000019630274 557506650 /nfs/dbraw/zinc/50/66/50/557506650.db2.gz MZCBOZMKAOAFES-JLHYYAGUSA-N -1 0 439.566 3.957 40 30 IHEBRM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001186380 568832930 /nfs/dbraw/zinc/83/29/30/568832930.db2.gz CYVDYHGPZDMDRR-PDGQHHTCSA-N -1 0 448.276 3.703 40 30 IHEBRM COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2C(=O)[O-])cc1OC ZINC000409197329 569287155 /nfs/dbraw/zinc/28/71/55/569287155.db2.gz BSVKHNLXBOVPMB-OQFOIZHKSA-N -1 0 437.839 3.643 40 30 IHEBRM C=CCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)s1 ZINC000021585630 519091413 /nfs/dbraw/zinc/09/14/13/519091413.db2.gz RRLCRPNJIPQGCK-UHFFFAOYSA-N -1 0 438.581 3.931 40 30 IHEBRM O=C([O-])COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br ZINC000408531302 555731468 /nfs/dbraw/zinc/73/14/68/555731468.db2.gz PHKLOEXQMSGQRY-DHDCSXOGSA-N -1 0 433.283 3.804 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739979 556211233 /nfs/dbraw/zinc/21/12/33/556211233.db2.gz CDNMPUBPVIFCDK-WUWVFJBVSA-N -1 0 437.264 3.668 40 30 IHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000408739937 556211260 /nfs/dbraw/zinc/21/12/60/556211260.db2.gz BVRJXJMIGIKGLP-CTJICSLTSA-N -1 0 430.327 3.832 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408742838 556216122 /nfs/dbraw/zinc/21/61/22/556216122.db2.gz SXFMCZYVPLMRTC-UMXKZIAQSA-N -1 0 436.718 3.869 40 30 IHEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408805603 556860858 /nfs/dbraw/zinc/86/08/58/556860858.db2.gz HEVZRJOCLHJNCH-QGOAFFKASA-N -1 0 426.856 3.970 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000408870352 556874646 /nfs/dbraw/zinc/87/46/46/556874646.db2.gz UOXUFRWHRXNYBF-LCYFTJDESA-N -1 0 430.819 3.719 40 30 IHEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC ZINC000408901347 556882615 /nfs/dbraw/zinc/88/26/15/556882615.db2.gz XKDVIOLZYKVUQF-HKWRFOASSA-N -1 0 448.475 3.553 40 30 IHEBRM CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C(=O)N1CC ZINC000408930180 556894093 /nfs/dbraw/zinc/89/40/93/556894093.db2.gz SZOVKRIHJGUALW-HIZUVTEDSA-N -1 0 447.738 3.878 40 30 IHEBRM COCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2[O-])S/C1=N\c1ccc(OC)cc1 ZINC000408932441 556896100 /nfs/dbraw/zinc/89/61/00/556896100.db2.gz CDDXTKBKHGJOHP-RRZDCZAYSA-N -1 0 429.454 3.559 40 30 IHEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)ccc1OCC#N ZINC000408989369 556910921 /nfs/dbraw/zinc/91/09/21/556910921.db2.gz KMCZCKRXVBKZTE-MFOYZWKCSA-N -1 0 443.868 3.841 40 30 IHEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 ZINC000409072294 556946048 /nfs/dbraw/zinc/94/60/48/556946048.db2.gz JPKJYNZLFLMUSC-UHFFFAOYSA-N -1 0 440.883 3.796 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)cc(OCC)c1O ZINC000409249577 557030266 /nfs/dbraw/zinc/03/02/66/557030266.db2.gz NNNWDAUAYOGNBW-LDADJPATSA-N -1 0 436.533 3.968 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409242475 557032602 /nfs/dbraw/zinc/03/26/02/557032602.db2.gz VFBJGIJNFHOTBM-GTXWLNMASA-N -1 0 442.493 3.791 40 30 IHEBRM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OC ZINC000409326367 557067360 /nfs/dbraw/zinc/06/73/60/557067360.db2.gz AZOCSVYHECPYOD-LFIBNONCSA-N -1 0 432.548 3.868 40 30 IHEBRM [O-]c1c(Br)cc(/C=N/NC(=S)Nc2cccnc2)cc1Br ZINC000006189534 557157157 /nfs/dbraw/zinc/15/71/57/557157157.db2.gz CBRSEWIZZNVBHF-UBKPWBPPSA-N -1 0 430.125 3.633 40 30 IHEBRM CCOC(=O)[C@@H]1C(C=O)=C([O-])c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 ZINC000104352680 557325389 /nfs/dbraw/zinc/32/53/89/557325389.db2.gz OSEHBKAFOZEZCG-UQZWHMKLSA-N -1 0 442.464 3.670 40 30 IHEBRM CCOC(=O)c1sc([N-]N=C2C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C ZINC000102108100 568876449 /nfs/dbraw/zinc/87/64/49/568876449.db2.gz SPIFMLCZIUMZCL-JWGURIENSA-N -1 0 442.497 3.601 40 30 IHEBRM N#Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102762739 568889090 /nfs/dbraw/zinc/88/90/90/568889090.db2.gz GMUJGWHJIQSGGT-FKBYEOEOSA-N -1 0 440.415 3.518 40 30 IHEBRM N#Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000409207715 569287327 /nfs/dbraw/zinc/28/73/27/569287327.db2.gz YDDCKPHHLQCTOU-XKZIYDEJSA-N -1 0 438.487 3.966 40 30 IHEBRM COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC[C@H]1CC(=O)[O-] ZINC000049590450 291371893 /nfs/dbraw/zinc/37/18/93/291371893.db2.gz MKHQZIDKFOLREA-FPOVZHCZSA-N -1 0 445.519 3.555 40 30 biogenic,in-vitro IHEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 ZINC000225848816 518943894 /nfs/dbraw/zinc/94/38/94/518943894.db2.gz LPLBSICSLPJUDD-UHFFFAOYSA-N -1 0 447.582 3.720 40 30 IHEBRM C#CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1 ZINC000408632443 556006313 /nfs/dbraw/zinc/00/63/13/556006313.db2.gz IWFPHWOZPRTVBR-GRSHGNNSSA-N -1 0 437.477 3.719 40 30 IHEBRM CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1OCC ZINC000035353070 556081379 /nfs/dbraw/zinc/08/13/79/556081379.db2.gz USSIIMQPYSYQPO-AIUYMRRNSA-N -1 0 432.523 3.902 40 30 IHEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1 ZINC000225720380 556683043 /nfs/dbraw/zinc/68/30/43/556683043.db2.gz WWDQCWSMIBSQEQ-UHFFFAOYSA-N -1 0 428.586 3.574 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O ZINC000408782640 556855146 /nfs/dbraw/zinc/85/51/46/556855146.db2.gz IFZUADPPIVMKQI-MHWRWJLKSA-N -1 0 441.281 3.858 40 30 IHEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000408813003 556861074 /nfs/dbraw/zinc/86/10/74/556861074.db2.gz CQRBJHZCSWYYAW-XSFVSMFZSA-N -1 0 431.517 3.976 40 30 IHEBRM C=CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408895216 556880526 /nfs/dbraw/zinc/88/05/26/556880526.db2.gz CYXMJGIVXLQTMX-VBKFSLOCSA-N -1 0 441.281 3.989 40 30 IHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409295530 557052696 /nfs/dbraw/zinc/05/26/96/557052696.db2.gz DVGLWJZYTGDKFZ-UHFFFAOYSA-N -1 0 437.637 3.617 40 30 IHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409325599 557067401 /nfs/dbraw/zinc/06/74/01/557067401.db2.gz ZUHIWWQGVRTCQP-UHFFFAOYSA-N -1 0 445.273 3.998 40 30 IHEBRM Cc1ccc(O[C@@H](C)C(=O)N=C2C=CC(=S(=O)([O-])Nc3nccs3)C=C2)cc1C ZINC000409415983 557110535 /nfs/dbraw/zinc/11/05/35/557110535.db2.gz FKWYTBORKUGIKP-HNNXBMFYSA-N -1 0 431.539 3.578 40 30 IHEBRM CCCCn1c(=O)c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([O-])c2ccccc21 ZINC000103102482 557312670 /nfs/dbraw/zinc/31/26/70/557312670.db2.gz LWJGWIWQLRVRES-CIAFOILYSA-N -1 0 425.401 3.770 40 30 IHEBRM CC(C)(C)c1nnc(NN=Cc2ccccc2OC(=O)c2ccc(Cl)cc2)[n-]c1=O ZINC000016776924 569161750 /nfs/dbraw/zinc/16/17/50/569161750.db2.gz RALRXVTXHMQAHU-FSJBWODESA-N -1 0 425.876 3.781 40 30 IHEBRM C[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000059478102 524967037 /nfs/dbraw/zinc/96/70/37/524967037.db2.gz BIQQJSWPUILQKQ-HSEOJAKWSA-N -1 0 446.588 3.662 40 30 IHEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1C ZINC000408740841 556213044 /nfs/dbraw/zinc/21/30/44/556213044.db2.gz IKYXUFNFYKLYIB-SBUZPKSBSA-N -1 0 430.327 3.832 40 30 IHEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000016139092 556585239 /nfs/dbraw/zinc/58/52/39/556585239.db2.gz NFYDPOWVUYHXKX-QGMBQPNBSA-N -1 0 437.275 3.646 40 30 IHEBRM N#Cc1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000013568711 556697577 /nfs/dbraw/zinc/69/75/77/556697577.db2.gz CPYUDHAGJBACPB-UHFFFAOYSA-N -1 0 440.333 3.882 40 30 IHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(C)c3)C(=O)[N-]C2=S)cc1 ZINC000408762441 556760169 /nfs/dbraw/zinc/76/01/69/556760169.db2.gz BEYOCIXEMJAWKF-UNUHRMFVSA-N -1 0 430.327 3.832 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl ZINC000408809634 556861886 /nfs/dbraw/zinc/86/18/86/556861886.db2.gz HOYMAQPNGDXVEN-SFQUDFHCSA-N -1 0 426.856 3.970 40 30 IHEBRM O=C([O-])c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Cl ZINC000408846616 556868995 /nfs/dbraw/zinc/86/89/95/556868995.db2.gz QOCBRJGXGVWIIC-WYMPLXKRSA-N -1 0 425.872 3.602 40 30 IHEBRM COCCCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409037498 556928944 /nfs/dbraw/zinc/92/89/44/556928944.db2.gz NTRKJFIXAAXUEJ-UHFFFAOYSA-N -1 0 426.469 3.750 40 30 IHEBRM COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1O ZINC000409072668 556946262 /nfs/dbraw/zinc/94/62/62/556946262.db2.gz KGTSNVIFDDDROY-UHFFFAOYSA-N -1 0 445.899 3.942 40 30 IHEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)[O-])S2)cc1 ZINC000409253536 557037878 /nfs/dbraw/zinc/03/78/78/557037878.db2.gz ZMJKUUYNULBTAF-CYUIRQCWSA-N -1 0 442.493 3.837 40 30 IHEBRM O=C([O-])c1cccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2Cl)c1 ZINC000409347949 557076194 /nfs/dbraw/zinc/07/61/94/557076194.db2.gz NUXCOUNXBQAFTH-UHFFFAOYSA-N -1 0 449.850 3.915 40 30 IHEBRM O=C([O-])c1ccc(Cn2cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c3ccccc32)cc1 ZINC000409355416 557081421 /nfs/dbraw/zinc/08/14/21/557081421.db2.gz BWJDDBFCEKPLNY-UHFFFAOYSA-N -1 0 438.443 3.686 40 30 IHEBRM C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000014133349 557422139 /nfs/dbraw/zinc/42/21/39/557422139.db2.gz OEVDMSSSWCOZGN-UHFFFAOYSA-N -1 0 438.509 3.781 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000032186353 568866041 /nfs/dbraw/zinc/86/60/41/568866041.db2.gz MTHQWKUEBVNZTA-LICLKQGHSA-N -1 0 438.867 3.644 40 30 IHEBRM COc1cccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1OCC#N ZINC000096193424 525766002 /nfs/dbraw/zinc/76/60/02/525766002.db2.gz DNZPLRLXAXCOFT-GDNBJRDFSA-N -1 0 425.828 3.755 40 30 IHEBRM Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408529835 555724216 /nfs/dbraw/zinc/72/42/16/555724216.db2.gz DGQXDQQAIZGYLG-AWEZNQCLSA-N -1 0 434.330 3.524 40 30 IHEBRM C#CCOc1c(I)cc(CNc2cccc(C(=O)[O-])c2)cc1OC ZINC000408613863 555984366 /nfs/dbraw/zinc/98/43/66/555984366.db2.gz WQCFWZROEKFIMC-UHFFFAOYSA-N -1 0 437.233 3.622 40 30 IHEBRM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741338 556213855 /nfs/dbraw/zinc/21/38/55/556213855.db2.gz LHFJOFPFDYCVSW-ZMPUUUETSA-N -1 0 428.945 3.953 40 30 IHEBRM Cc1cc(C)cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408743741 556224260 /nfs/dbraw/zinc/22/42/60/556224260.db2.gz XUSFUXMXWLJWIG-CTJICSLTSA-N -1 0 430.327 3.832 40 30 IHEBRM O=C([O-])COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O ZINC000408749045 556230946 /nfs/dbraw/zinc/23/09/46/556230946.db2.gz KLGOMWGXBKLPRG-VIZOYTHASA-N -1 0 433.829 3.603 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000408869371 556874504 /nfs/dbraw/zinc/87/45/04/556874504.db2.gz CKTXMHGSRJALQX-UVTDQMKNSA-N -1 0 442.830 3.556 40 30 IHEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC ZINC000408895315 556881003 /nfs/dbraw/zinc/88/10/03/556881003.db2.gz FCJKVLBWNHXDQL-RGEXLXHISA-N -1 0 436.464 3.715 40 30 IHEBRM COc1ccc(/N=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1 ZINC000408903864 556883741 /nfs/dbraw/zinc/88/37/41/556883741.db2.gz ANWZRLJSRPYFPY-OCKHKDLRSA-N -1 0 441.221 3.522 40 30 IHEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OC ZINC000408918264 556891286 /nfs/dbraw/zinc/89/12/86/556891286.db2.gz IHFZVNSGDWQTOL-PDGQHHTCSA-N -1 0 440.496 3.793 40 30 IHEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N ZINC000408982947 556908310 /nfs/dbraw/zinc/90/83/10/556908310.db2.gz JACARHRPZFJABC-PDGQHHTCSA-N -1 0 435.867 3.946 40 30 IHEBRM C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCC(=O)[O-] ZINC000409073596 556946444 /nfs/dbraw/zinc/94/64/44/556946444.db2.gz QMDHUIGWWRMXSU-UHFFFAOYSA-N -1 0 437.492 3.588 40 30 IHEBRM COc1ccc(/N=C\c2cc(Br)cc(I)c2[O-])cn1 ZINC000409102814 556956655 /nfs/dbraw/zinc/95/66/55/556956655.db2.gz UHBXQCRVAOLRQR-SOFYXZRVSA-N -1 0 433.043 3.914 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC ZINC000409125782 556965140 /nfs/dbraw/zinc/96/51/40/556965140.db2.gz KJTDEUINKVMGMQ-LDADJPATSA-N -1 0 436.533 3.880 40 30 IHEBRM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000100060193 568791205 /nfs/dbraw/zinc/79/12/05/568791205.db2.gz TUYSAMYDJRRLGP-KTOQODLBSA-N -1 0 432.299 3.762 40 30 IHEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)c1[N+](=O)[O-] ZINC000107881238 569251509 /nfs/dbraw/zinc/25/15/09/569251509.db2.gz DARCEVPFWYPLPX-GQCTYLIASA-N -1 0 436.380 3.948 40 30 IHEBRM CCSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000033685547 569261906 /nfs/dbraw/zinc/26/19/06/569261906.db2.gz ZDDURDUUXXDGJC-UHFFFAOYSA-N -1 0 432.487 3.536 40 30 IHEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408911984 569286675 /nfs/dbraw/zinc/28/66/75/569286675.db2.gz PGHGZUDJKAJEEU-SRZZPIQSSA-N -1 0 428.423 3.771 40 30 IHEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(OC)cc3)nc2C(=O)[O-])cc1 ZINC000409205904 569287212 /nfs/dbraw/zinc/28/72/12/569287212.db2.gz QSDIQIZTUULUNL-NVNXTCNLSA-N -1 0 444.491 3.828 40 30 IHEBRM N#Cc1ccc(Cl)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000408538256 555777632 /nfs/dbraw/zinc/77/76/32/555777632.db2.gz ZPUXKNUGPZVWIU-AWEZNQCLSA-N -1 0 445.660 3.576 40 30 IHEBRM O=C(C=CC=Cc1ccccc1)C1=C([O-])[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O ZINC000008651752 556196642 /nfs/dbraw/zinc/19/66/42/556196642.db2.gz OHBXOPWDEWQHDF-IBEPDWPFSA-N -1 0 446.503 3.842 40 30 IHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)c1 ZINC000408744152 556224623 /nfs/dbraw/zinc/22/46/23/556224623.db2.gz YYWJDMSDAIGNPX-LKKXKRCMSA-N -1 0 430.327 3.832 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000408803581 556859830 /nfs/dbraw/zinc/85/98/30/556859830.db2.gz QTQNNZFESRUALR-MHWRWJLKSA-N -1 0 442.855 3.588 40 30 IHEBRM C#CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408898841 556883666 /nfs/dbraw/zinc/88/36/66/556883666.db2.gz MVNYIVULIQYCSP-RGEXLXHISA-N -1 0 438.867 3.807 40 30 IHEBRM COc1cc(/C=N/c2ccc(F)cc2F)cc(I)c1OCC(=O)[O-] ZINC000408904863 556883948 /nfs/dbraw/zinc/88/39/48/556883948.db2.gz PRVRWVXGWWEFAT-IFRROFPPSA-N -1 0 447.175 3.792 40 30 IHEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OCC)c3[O-])S2)cc1 ZINC000408954683 556899107 /nfs/dbraw/zinc/89/91/07/556899107.db2.gz UNLTVKFIFHRTTR-LICLKQGHSA-N -1 0 429.454 3.989 40 30 IHEBRM O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000409040747 556929282 /nfs/dbraw/zinc/92/92/82/556929282.db2.gz UGKBZMUDDYKDJQ-UHFFFAOYSA-N -1 0 446.297 3.653 40 30 IHEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)ccc1OC ZINC000409073819 556946725 /nfs/dbraw/zinc/94/67/25/556946725.db2.gz ITSCFOWCVHWGIL-UHFFFAOYSA-N -1 0 439.508 3.982 40 30 IHEBRM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409160815 556978328 /nfs/dbraw/zinc/97/83/28/556978328.db2.gz JFMNITHTRWYMMQ-CEDSOCQSSA-N -1 0 439.427 3.527 40 30 IHEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccnc4)C3=O)c2C)cc1 ZINC000409237829 557019529 /nfs/dbraw/zinc/01/95/29/557019529.db2.gz JARBXWWYSHKJKU-HYARGMPZSA-N -1 0 442.475 3.720 40 30 IHEBRM O=C([O-])c1cccc(COc2ccc(Cl)cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409361103 557086936 /nfs/dbraw/zinc/08/69/36/557086936.db2.gz QCVICHUMXDMPND-UHFFFAOYSA-N -1 0 449.850 3.915 40 30 IHEBRM Cc1ccc(S(=O)(=O)N2[C@H](C(=O)[O-])C[C@H]3[C@@H]2CCCCC3N=Nc2ccccc2)cc1 ZINC000226086494 557805197 /nfs/dbraw/zinc/80/51/97/557805197.db2.gz VHULDLSKJGDBTH-FNIIEIJPSA-N -1 0 441.553 3.870 40 30 IHEBRM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000059105913 557813841 /nfs/dbraw/zinc/81/38/41/557813841.db2.gz AEDCHIKGBBKOIF-OVCLIPMQSA-N -1 0 436.848 3.843 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O ZINC000059247879 557818953 /nfs/dbraw/zinc/81/89/53/557818953.db2.gz WLKGUDFRFZFUDM-XDHOZWIPSA-N -1 0 436.533 3.968 40 30 IHEBRM N#Cc1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)c2ccccc21 ZINC000102915909 568890422 /nfs/dbraw/zinc/89/04/22/568890422.db2.gz ZIIWEVVIUDNLCQ-REWPJTCUSA-N -1 0 442.402 3.616 40 30 IHEBRM COc1ccccc1/N=C/c1cc(I)c(OCC(=O)[O-])c(OC)c1 ZINC000138223181 569262694 /nfs/dbraw/zinc/26/26/94/569262694.db2.gz BFYUBKOLRYPANU-DJKKODMXSA-N -1 0 441.221 3.522 40 30 IHEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3OC)nc2C(=O)[O-])cc1 ZINC000409206846 569287222 /nfs/dbraw/zinc/28/72/22/569287222.db2.gz QMNFUPWHUHEEJY-QINSGFPZSA-N -1 0 444.491 3.828 40 30 IHEBRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=Cc3cc(Br)ccc3O)cc21 ZINC000013590578 523348792 /nfs/dbraw/zinc/34/87/92/523348792.db2.gz VICHZCSQCBNIDR-UYOCIXKTSA-N -1 0 448.248 3.773 40 30 IHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000408755753 556238242 /nfs/dbraw/zinc/23/82/42/556238242.db2.gz MTHWEGJUACZKDV-MNUWJXFPSA-N -1 0 430.327 3.832 40 30 IHEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000408786996 556856760 /nfs/dbraw/zinc/85/67/60/556856760.db2.gz ZKTDOVZTVWEBLY-XSFVSMFZSA-N -1 0 432.476 3.963 40 30 IHEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408806976 556859096 /nfs/dbraw/zinc/85/90/96/556859096.db2.gz NUQSYOWJUOQCFV-MHWRWJLKSA-N -1 0 429.259 3.980 40 30 IHEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Br ZINC000408866957 556873966 /nfs/dbraw/zinc/87/39/66/556873966.db2.gz JGSDFABMZOFGLW-PTNGSMBKSA-N -1 0 443.322 3.845 40 30 IHEBRM Cc1c(/N=C2\S/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)N2C)cccc1C(=O)[O-] ZINC000408932852 556895043 /nfs/dbraw/zinc/89/50/43/556895043.db2.gz ZZVGZJRIYQUMNN-RPBJWCAZSA-N -1 0 441.421 3.564 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409057373 556934571 /nfs/dbraw/zinc/93/45/71/556934571.db2.gz LJOFMEDVUMAMFM-ZDQJFFFYSA-N -1 0 440.477 3.561 40 30 IHEBRM COc1cccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409227863 557014691 /nfs/dbraw/zinc/01/46/91/557014691.db2.gz SEIQNUUGHCYTIJ-SVTCXGMLSA-N -1 0 427.335 3.920 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1OC ZINC000409243933 557033815 /nfs/dbraw/zinc/03/38/15/557033815.db2.gz ZECJMSICZLETPR-LDADJPATSA-N -1 0 436.533 3.880 40 30 IHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409294893 557050838 /nfs/dbraw/zinc/05/08/38/557050838.db2.gz PODCSFZVYHGGEH-UHFFFAOYSA-N -1 0 445.273 3.953 40 30 IHEBRM CCOC(=O)[C@H]1C(C=O)=C([O-])c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 ZINC000104352668 557325498 /nfs/dbraw/zinc/32/54/98/557325498.db2.gz OSEHBKAFOZEZCG-UUOUJJQOSA-N -1 0 442.464 3.670 40 30 IHEBRM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F ZINC000069475746 569249983 /nfs/dbraw/zinc/24/99/83/569249983.db2.gz VBYMWKDTZGWZIM-UHFFFAOYSA-N -1 0 436.230 3.753 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000208453660 569262733 /nfs/dbraw/zinc/26/27/33/569262733.db2.gz WNJJUMHPEBEABO-OQLLNIDSSA-N -1 0 445.258 3.680 40 30 IHEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(F)cc3)nc2C(=O)[O-])cc1 ZINC000409207229 569287246 /nfs/dbraw/zinc/28/72/46/569287246.db2.gz UEGITNGBKJFDRU-AUWJEWJLSA-N -1 0 432.455 3.958 40 30 IHEBRM O=C([O-])c1ccc(N/N=C2\SC(=S)N(N=c3[nH]c4ccccc4s3)C2=O)cc1 ZINC000036633756 569584022 /nfs/dbraw/zinc/58/40/22/569584022.db2.gz DHDOBAWEHABGCM-MOSHPQCFSA-N -1 0 429.508 3.607 40 30 IHEBRM CCN1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000012311202 521516056 /nfs/dbraw/zinc/51/60/56/521516056.db2.gz BJVQLENFOSRFOL-PUGVQKEDSA-N -1 0 440.477 3.561 40 30 IHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408535926 555756889 /nfs/dbraw/zinc/75/68/89/555756889.db2.gz PBEAGZLXHOPNKK-JTQLQIEISA-N -1 0 438.640 3.843 40 30 IHEBRM N#Cc1ccc(Cl)cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408536245 555759867 /nfs/dbraw/zinc/75/98/67/555759867.db2.gz QROTZUOOVLNXOF-AWEZNQCLSA-N -1 0 434.761 3.832 40 30 IHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000408739938 556211281 /nfs/dbraw/zinc/21/12/81/556211281.db2.gz BVRJXJMIGIKGLP-PPAWOMOGSA-N -1 0 430.327 3.832 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408744445 556225152 /nfs/dbraw/zinc/22/51/52/556225152.db2.gz ZVWONRVBOOEKRK-IEEVUCOHSA-N -1 0 436.718 3.869 40 30 IHEBRM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100586148 556548116 /nfs/dbraw/zinc/54/81/16/556548116.db2.gz NXFGKGXCQVROSM-NRSPTQNISA-N -1 0 443.532 3.866 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1O ZINC000408761543 556687835 /nfs/dbraw/zinc/68/78/35/556687835.db2.gz FSYKMGOYXYHWMM-LFIBNONCSA-N -1 0 441.281 3.858 40 30 IHEBRM CCCCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408765843 556829770 /nfs/dbraw/zinc/82/97/70/556829770.db2.gz YIBHKSKRXCHUKH-QCYAWUEASA-N -1 0 437.521 3.718 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl ZINC000408800994 556858415 /nfs/dbraw/zinc/85/84/15/556858415.db2.gz QXNRQXFXRVQJKW-GXDHUFHOSA-N -1 0 429.259 3.980 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1O ZINC000408858832 556871158 /nfs/dbraw/zinc/87/11/58/556871158.db2.gz TUALRUXISZNPSH-XDHOZWIPSA-N -1 0 436.464 3.585 40 30 IHEBRM COc1cc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409008765 556919117 /nfs/dbraw/zinc/91/91/17/556919117.db2.gz GJHHEALDEDMLHQ-QJLRWIRDSA-N -1 0 430.457 3.920 40 30 IHEBRM CCN1C(=O)/C(=C\c2cccc(OCC(=O)OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409056068 556933827 /nfs/dbraw/zinc/93/38/27/556933827.db2.gz GBXXYDHRRWSOHB-ZDQJFFFYSA-N -1 0 440.477 3.561 40 30 IHEBRM COc1cccc(/C=N\c2cccc(I)c2)c1O[C@H](C)C(=O)[O-] ZINC000409239458 557020589 /nfs/dbraw/zinc/02/05/89/557020589.db2.gz NKWUNMLRCNRIPQ-XEQXHXIFSA-N -1 0 425.222 3.902 40 30 IHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409298021 557054624 /nfs/dbraw/zinc/05/46/24/557054624.db2.gz MDAHYHLZWROMQU-UHFFFAOYSA-N -1 0 437.637 3.617 40 30 IHEBRM O=C([O-])c1ccc(COc2ccc(Cl)cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409362412 557082820 /nfs/dbraw/zinc/08/28/20/557082820.db2.gz URZNTUFAVQDJTI-UHFFFAOYSA-N -1 0 449.850 3.915 40 30 IHEBRM O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329023048 568809617 /nfs/dbraw/zinc/80/96/17/568809617.db2.gz ORGIVBPUSWOFRD-UHFFFAOYSA-N -1 0 448.245 3.617 40 30 IHEBRM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)ccc1OC ZINC000030861847 568865713 /nfs/dbraw/zinc/86/57/13/568865713.db2.gz VTUUORKPVQJUHI-UHFFFAOYSA-N -1 0 438.509 3.575 40 30 IHEBRM Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)[O-])cc1 ZINC000033586264 568866834 /nfs/dbraw/zinc/86/68/34/568866834.db2.gz CDIJNXKFRRDMFF-VULFUBBASA-N -1 0 443.459 3.630 40 30 IHEBRM N#Cc1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)c2ccccc21 ZINC000102915912 568890342 /nfs/dbraw/zinc/89/03/42/568890342.db2.gz ZIIWEVVIUDNLCQ-OFNKIYASSA-N -1 0 442.402 3.616 40 30 IHEBRM N#C[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000252516197 569288359 /nfs/dbraw/zinc/28/83/59/569288359.db2.gz QMQGLPPCEQPVHH-INMHGKMJSA-N -1 0 440.702 3.637 40 30 IHEBRM O=C([O-])COc1ccccc1/C=C1/S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000016910031 527620063 /nfs/dbraw/zinc/62/00/63/527620063.db2.gz GLYGFBCTTKLYGA-OQLLNIDSSA-N -1 0 433.283 3.804 40 30 IHEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742431 556215562 /nfs/dbraw/zinc/21/55/62/556215562.db2.gz QXEIGICONUBVJS-XYHOIZSOSA-N -1 0 430.327 3.778 40 30 IHEBRM O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000100610914 556630997 /nfs/dbraw/zinc/63/09/97/556630997.db2.gz HMKDSTGRMDFIOZ-QJOMJCCJSA-N -1 0 438.486 3.817 40 30 IHEBRM N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c1[nH]c(=O)cc2[O-] ZINC000013568715 556697686 /nfs/dbraw/zinc/69/76/86/556697686.db2.gz GDSGMLDIIABIBD-UHFFFAOYSA-N -1 0 425.413 3.916 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000408805296 556860816 /nfs/dbraw/zinc/86/08/16/556860816.db2.gz FXGJKTLANDPHHV-GZTJUZNOSA-N -1 0 426.856 3.970 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000408810609 556862437 /nfs/dbraw/zinc/86/24/37/556862437.db2.gz KEWSBJGYAGITHO-NTEUORMPSA-N -1 0 445.258 3.680 40 30 IHEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000408816951 556864027 /nfs/dbraw/zinc/86/40/27/556864027.db2.gz KIPBJLZDMDEEHV-FOWTUZBSSA-N -1 0 443.322 3.845 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408909913 556887532 /nfs/dbraw/zinc/88/75/32/556887532.db2.gz IWPNPBDVRQKRFM-PUGVQKEDSA-N -1 0 440.477 3.561 40 30 IHEBRM C=CCOc1c(Br)cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1OC ZINC000409188883 556988896 /nfs/dbraw/zinc/98/88/96/556988896.db2.gz BORCQXYPKSPQHQ-JYRVWZFOSA-N -1 0 426.292 3.667 40 30 IHEBRM COc1cccc(/C=N\c2ccc(I)cc2)c1O[C@@H](C)C(=O)[O-] ZINC000409220817 557016531 /nfs/dbraw/zinc/01/65/31/557016531.db2.gz GGZXQMAPIKCJAR-ORPVNXHJSA-N -1 0 425.222 3.902 40 30 IHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409301186 557055754 /nfs/dbraw/zinc/05/57/54/557055754.db2.gz DEAFDCLMXNMXGR-UHFFFAOYSA-N -1 0 445.273 3.998 40 30 IHEBRM O=C([O-])c1cccc(Cn2cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c3ccccc32)c1 ZINC000409342718 557070293 /nfs/dbraw/zinc/07/02/93/557070293.db2.gz HDAWXZCGLAILQL-UHFFFAOYSA-N -1 0 438.443 3.686 40 30 IHEBRM Cc1ccc(O[C@H](C)C(=O)N=C2C=CC(=S(=O)([O-])Nc3nccs3)C=C2)cc1C ZINC000409415986 557110490 /nfs/dbraw/zinc/11/04/90/557110490.db2.gz FKWYTBORKUGIKP-OAHLLOKOSA-N -1 0 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C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1O ZINC000408742161 556215631 /nfs/dbraw/zinc/21/56/31/556215631.db2.gz PULGSYKCTAHAKH-MHWRWJLKSA-N -1 0 443.322 3.715 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408742837 556215945 /nfs/dbraw/zinc/21/59/45/556215945.db2.gz SXFMCZYVPLMRTC-IEEVUCOHSA-N -1 0 436.718 3.869 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl ZINC000408815641 556863159 /nfs/dbraw/zinc/86/31/59/556863159.db2.gz XMMNYXUQAHWDEI-OQLLNIDSSA-N -1 0 429.259 3.980 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000408817831 556864264 /nfs/dbraw/zinc/86/42/64/556864264.db2.gz WJMVQOMLVLNFMT-MHWRWJLKSA-N -1 0 442.855 3.676 40 30 IHEBRM C#CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408900326 556882388 /nfs/dbraw/zinc/88/23/88/556882388.db2.gz RYIQJYPEIODBON-QNGOZBTKSA-N -1 0 448.475 3.553 40 30 IHEBRM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408929252 556893640 /nfs/dbraw/zinc/89/36/40/556893640.db2.gz IRLQWOIAJBUSNC-GTXWLNMASA-N -1 0 426.494 3.894 40 30 IHEBRM O=C([O-])c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl ZINC000408960514 556900471 /nfs/dbraw/zinc/90/04/71/556900471.db2.gz GEBGXJMUAAESTL-WYMPLXKRSA-N -1 0 425.872 3.602 40 30 IHEBRM COc1cc(C=NNc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)[O-] ZINC000409097509 556953595 /nfs/dbraw/zinc/95/35/95/556953595.db2.gz GVODVWFXXYZYLL-GEVRCRHISA-N -1 0 448.195 3.781 40 30 IHEBRM O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101345171 557123376 /nfs/dbraw/zinc/12/33/76/557123376.db2.gz BVIHCSPRIUFHTD-ODXYDYKPSA-N -1 0 441.505 3.750 40 30 IHEBRM C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000014133354 557422162 /nfs/dbraw/zinc/42/21/62/557422162.db2.gz QBVVNWOEUBTQSP-UHFFFAOYSA-N -1 0 438.509 3.781 40 30 IHEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059678857 557828544 /nfs/dbraw/zinc/82/85/44/557828544.db2.gz JTETXZWQBDATII-WQRHYEAKSA-N -1 0 442.468 3.918 40 30 IHEBRM N#Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000102762745 568889108 /nfs/dbraw/zinc/88/91/08/568889108.db2.gz GMUJGWHJIQSGGT-FSSWDIPSSA-N -1 0 440.415 3.518 40 30 IHEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccn2)cc1 ZINC000034762012 568896267 /nfs/dbraw/zinc/89/62/67/568896267.db2.gz MFRJQTDSEAKBLD-HMAPJEAMSA-N -1 0 441.469 3.635 40 30 IHEBRM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000408854626 569286697 /nfs/dbraw/zinc/28/66/97/569286697.db2.gz AIKMCNKWOAKVTH-LPYMAVHISA-N -1 0 441.418 3.943 40 30 IHEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1[O-] ZINC000409175447 569287082 /nfs/dbraw/zinc/28/70/82/569287082.db2.gz ZKGOXQPBLCONNC-CAOOACKPSA-N -1 0 425.422 3.807 40 30 IHEBRM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c2ccccc21 ZINC000409392131 569287691 /nfs/dbraw/zinc/28/76/91/569287691.db2.gz LIIVVXXMDGDYHV-LPYMAVHISA-N -1 0 447.454 3.623 40 30 IHEBRM CCOC(=O)C/C(=C/c1ccc(N(C)C)cc1)C(=O)c1c([O-])c2ccccc2n(C)c1=O ZINC000104807750 520433028 /nfs/dbraw/zinc/43/30/28/520433028.db2.gz KWRAIMDILVKRRM-VKAVYKQESA-N -1 0 434.492 3.530 40 30 IHEBRM C=CCOc1c(Br)cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1OC ZINC000408631530 556003358 /nfs/dbraw/zinc/00/33/58/556003358.db2.gz KBKMGQBFBQFOGR-JYRVWZFOSA-N -1 0 427.276 3.932 40 30 IHEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000016139098 556585356 /nfs/dbraw/zinc/58/53/56/556585356.db2.gz MZDQEMQKRAMBSK-QGMBQPNBSA-N -1 0 437.275 3.646 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O ZINC000408771096 556846642 /nfs/dbraw/zinc/84/66/42/556846642.db2.gz DEILVVUTSQNYLY-GZTJUZNOSA-N -1 0 426.856 3.839 40 30 IHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000408807866 556861409 /nfs/dbraw/zinc/86/14/09/556861409.db2.gz LGFVNMXMJUTMTR-FOWTUZBSSA-N -1 0 427.254 3.680 40 30 IHEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Cl ZINC000408899788 556881934 /nfs/dbraw/zinc/88/19/34/556881934.db2.gz QHLJKOUMMROION-AQTBWJFISA-N -1 0 438.867 3.807 40 30 IHEBRM C=CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408897282 556883032 /nfs/dbraw/zinc/88/30/32/556883032.db2.gz ISLJIOYKYIAVOT-ZHZULCJRSA-N -1 0 436.464 3.715 40 30 IHEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC ZINC000408897902 556883248 /nfs/dbraw/zinc/88/32/48/556883248.db2.gz JNUPBOZZAGEBPI-HKWRFOASSA-N -1 0 448.475 3.553 40 30 IHEBRM Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967509 556903233 /nfs/dbraw/zinc/90/32/33/556903233.db2.gz SXYPFBOPSPZZFV-KSEXSDGBSA-N -1 0 431.901 3.844 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000409045664 556930384 /nfs/dbraw/zinc/93/03/84/556930384.db2.gz GVQRCPUVLZRHKQ-OQLLNIDSSA-N -1 0 445.258 3.680 40 30 IHEBRM CN(C)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409059044 556936344 /nfs/dbraw/zinc/93/63/44/556936344.db2.gz ONCLNKGHOBTQMD-CZZIWQEQSA-N -1 0 426.454 3.593 40 30 IHEBRM CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1O ZINC000409093094 556949479 /nfs/dbraw/zinc/94/94/79/556949479.db2.gz XITGZQYMAFVCPZ-JYRVWZFOSA-N -1 0 435.217 3.740 40 30 IHEBRM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000409097784 556953606 /nfs/dbraw/zinc/95/36/06/556953606.db2.gz OLMMKFDLHDYNOW-LSFURLLWSA-N -1 0 427.335 3.922 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1OC ZINC000409124806 556964723 /nfs/dbraw/zinc/96/47/23/556964723.db2.gz LUXRTAZKMXNHDJ-LDADJPATSA-N -1 0 436.533 3.880 40 30 IHEBRM C=CCc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc(OC)c1O ZINC000409205019 557003325 /nfs/dbraw/zinc/00/33/25/557003325.db2.gz NFPDPLWDFJVSEG-GDNBJRDFSA-N -1 0 432.548 3.737 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(OCC)c1OC ZINC000409233169 557024671 /nfs/dbraw/zinc/02/46/71/557024671.db2.gz RJJAOWOWXJEHQI-QGOAFFKASA-N -1 0 436.533 3.962 40 30 IHEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])S2)cc1 ZINC000409253537 557037767 /nfs/dbraw/zinc/03/77/67/557037767.db2.gz ZMJKUUYNULBTAF-FDIDITGRSA-N -1 0 442.493 3.837 40 30 IHEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1OCC(=O)[O-] ZINC000409294921 557050708 /nfs/dbraw/zinc/05/07/08/557050708.db2.gz CJDZSLMNSLRPLN-UHFFFAOYSA-N -1 0 435.480 3.798 40 30 IHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409319898 557059250 /nfs/dbraw/zinc/05/92/50/557059250.db2.gz NHWRFYPSDAXJRY-UHFFFAOYSA-N -1 0 431.246 3.608 40 30 IHEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000409402080 557102263 /nfs/dbraw/zinc/10/22/63/557102263.db2.gz CWEUQQXSOAXHMI-UHFFFAOYSA-N -1 0 430.420 3.958 40 30 IHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(Br)c(O)c(OC)c3)SC2=N)s1 ZINC000107687842 569262263 /nfs/dbraw/zinc/26/22/63/569262263.db2.gz KJLHXADBMLGTNJ-JXWOKWDKSA-N -1 0 440.344 3.995 40 30 IHEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000144886491 569262602 /nfs/dbraw/zinc/26/26/02/569262602.db2.gz ZCYCSMYHSLPCRU-FOKLQQMPSA-N -1 0 431.901 3.844 40 30 IHEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000224630620 519036608 /nfs/dbraw/zinc/03/66/08/519036608.db2.gz DXKYIUWVWGLJMZ-UHFFFAOYSA-N -1 0 446.308 3.847 40 30 IHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000408755755 556238277 /nfs/dbraw/zinc/23/82/77/556238277.db2.gz MTHWEGJUACZKDV-YVJZOELXSA-N -1 0 430.327 3.832 40 30 IHEBRM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)cc3)cc2)s1 ZINC000006075718 556828175 /nfs/dbraw/zinc/82/81/75/556828175.db2.gz QCXRLAJFDWFHFQ-OUKQBFOZSA-N -1 0 444.538 3.718 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000408800392 556858049 /nfs/dbraw/zinc/85/80/49/556858049.db2.gz OVBWOKZBTBTFSV-FOWTUZBSSA-N -1 0 438.867 3.726 40 30 IHEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408802012 556858895 /nfs/dbraw/zinc/85/88/95/556858895.db2.gz XVJYBROBQAHRHA-MHWRWJLKSA-N -1 0 429.259 3.980 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl ZINC000408808129 556861427 /nfs/dbraw/zinc/86/14/27/556861427.db2.gz FCRYWDPGDUZONK-OQLLNIDSSA-N -1 0 429.259 3.980 40 30 IHEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408816124 556863588 /nfs/dbraw/zinc/86/35/88/556863588.db2.gz SOFYUYYTJNYIRS-FOWTUZBSSA-N -1 0 441.281 3.989 40 30 IHEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000408983355 556908220 /nfs/dbraw/zinc/90/82/20/556908220.db2.gz LODCXWVLIUCQHO-YBEGLDIGSA-N -1 0 426.856 3.888 40 30 IHEBRM CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1 ZINC000409068257 556942578 /nfs/dbraw/zinc/94/25/78/556942578.db2.gz KUVAHWWZNJEETF-ZDQJFFFYSA-N -1 0 440.477 3.561 40 30 IHEBRM CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(=O)[O-] ZINC000409077571 556944248 /nfs/dbraw/zinc/94/42/48/556944248.db2.gz FYMFSYZETCPVGQ-ZSOIEALJSA-N -1 0 446.253 3.656 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1O ZINC000409242575 557032567 /nfs/dbraw/zinc/03/25/67/557032567.db2.gz OUEGLHDXCKZCPG-GHRIWEEISA-N -1 0 436.464 3.585 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409306888 557059079 /nfs/dbraw/zinc/05/90/79/557059079.db2.gz RAVNMELLXUSGDP-UHFFFAOYSA-N -1 0 431.246 3.778 40 30 IHEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccncc4)C3=O)c2C)cc1 ZINC000409391486 557096169 /nfs/dbraw/zinc/09/61/69/557096169.db2.gz IEWSEXASATYRPB-PXLXIMEGSA-N -1 0 442.475 3.720 40 30 IHEBRM C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000013344776 557306721 /nfs/dbraw/zinc/30/67/21/557306721.db2.gz FDDHDXOQRFWUDF-UHFFFAOYSA-N -1 0 438.509 3.781 40 30 IHEBRM O=C(C=CC=Cc1ccccc1)C1=C([O-])[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O ZINC000104242745 557323272 /nfs/dbraw/zinc/32/32/72/557323272.db2.gz OHBXOPWDEWQHDF-MCHQEZJUSA-N -1 0 446.503 3.842 40 30 IHEBRM N#CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000059135682 557815608 /nfs/dbraw/zinc/81/56/08/557815608.db2.gz BIIFVHDXHQQVBW-XNTDXEJSSA-N -1 0 444.216 3.997 40 30 IHEBRM COc1ccc(/C=N/OCC(=O)N(Cc2ccc(OC)cc2)c2ccccc2C(=O)[O-])cc1 ZINC000003170809 562932553 /nfs/dbraw/zinc/93/25/53/562932553.db2.gz DKSFPEDYJAGUOY-CVKSISIWSA-N -1 0 448.475 3.986 40 30 IHEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1cccc(Br)c1 ZINC000409207002 569287238 /nfs/dbraw/zinc/28/72/38/569287238.db2.gz YGOUIUXJJCKXIA-WTKPLQERSA-N -1 0 440.228 3.874 40 30 IHEBRM N#Cc1ccc(Cl)cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408536247 555759815 /nfs/dbraw/zinc/75/98/15/555759815.db2.gz QROTZUOOVLNXOF-CQSZACIVSA-N -1 0 434.761 3.832 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccc(F)cc1 ZINC000009323956 556281661 /nfs/dbraw/zinc/28/16/61/556281661.db2.gz JWRWQSQZTWDVIZ-UXTWZOPHSA-N -1 0 430.457 3.922 40 30 IHEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(I)o3)SC2=N)s1 ZINC000136833342 556722527 /nfs/dbraw/zinc/72/25/27/556722527.db2.gz MANRBWIVXJWPGR-XHUYASQHSA-N -1 0 431.280 3.716 40 30 IHEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC#N ZINC000408778935 556854098 /nfs/dbraw/zinc/85/40/98/556854098.db2.gz ZTIYVJFZJJFKEE-MHWRWJLKSA-N -1 0 439.855 3.616 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408810544 556862185 /nfs/dbraw/zinc/86/21/85/556862185.db2.gz UAUPTQMSDGDFRI-OVCLIPMQSA-N -1 0 445.258 3.680 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000408912457 556886347 /nfs/dbraw/zinc/88/63/47/556886347.db2.gz QUWMPTXXBHJQNC-OVCLIPMQSA-N -1 0 430.819 3.719 40 30 IHEBRM C[C@@H]1CCCCN1c1nc(NN=Cc2ccccc2C(=O)[O-])nc(Nc2ccccc2F)n1 ZINC000408977263 556906853 /nfs/dbraw/zinc/90/68/53/556906853.db2.gz HWDHOHIDJUYWSK-PVLQNKMRSA-N -1 0 449.490 3.699 40 30 IHEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000409039656 556928151 /nfs/dbraw/zinc/92/81/51/556928151.db2.gz CVCSOAUCYXTADV-OQLLNIDSSA-N -1 0 433.222 3.811 40 30 IHEBRM CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409055915 556933682 /nfs/dbraw/zinc/93/36/82/556933682.db2.gz LQFHGPLYIZSRLH-CZZIWQEQSA-N -1 0 427.438 3.926 40 30 IHEBRM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1OC ZINC000409057334 556934568 /nfs/dbraw/zinc/93/45/68/556934568.db2.gz JWZKNLNJGBDAQW-SEOIAPGZSA-N -1 0 443.437 3.544 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409058781 556935919 /nfs/dbraw/zinc/93/59/19/556935919.db2.gz LFHKQCYPADJCMQ-WBCKRXDOSA-N -1 0 440.481 3.983 40 30 IHEBRM C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000409070920 556945394 /nfs/dbraw/zinc/94/53/94/556945394.db2.gz PKVSOSPDSBIGRH-MDWZMJQESA-N -1 0 442.287 3.534 40 30 IHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409287577 557051410 /nfs/dbraw/zinc/05/14/10/557051410.db2.gz WUZWGIRJARAZPS-UHFFFAOYSA-N -1 0 431.246 3.778 40 30 IHEBRM O=C([O-])c1ccc(C/N=C/c2cc(Br)c(I)o2)cc1 ZINC000059104876 557814323 /nfs/dbraw/zinc/81/43/23/557814323.db2.gz KIKLOMUNHDESCU-FRKPEAEDSA-N -1 0 434.027 3.964 40 30 IHEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-] ZINC000108990901 569253422 /nfs/dbraw/zinc/25/34/22/569253422.db2.gz IXGLHCDETISJEA-QPJJXVBHSA-N -1 0 436.380 3.948 40 30 IHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408534833 555755307 /nfs/dbraw/zinc/75/53/07/555755307.db2.gz MQCJRCOJGFSIIP-SNVBAGLBSA-N -1 0 438.640 3.843 40 30 IHEBRM N#C[C@@H]1C2=C(CCCC2)S[C@H]1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741422 556214309 /nfs/dbraw/zinc/21/43/09/556214309.db2.gz PREOJHRYJAPVSM-VUKGCYATSA-N -1 0 444.969 3.815 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408742831 556216018 /nfs/dbraw/zinc/21/60/18/556216018.db2.gz SVZXMFMVVPCBHK-UMXKZIAQSA-N -1 0 436.718 3.869 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC#N ZINC000408772876 556847987 /nfs/dbraw/zinc/84/79/87/556847987.db2.gz IRWVLFFNSQFGHA-XSFVSMFZSA-N -1 0 445.475 3.691 40 30 IHEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC#N ZINC000408792403 556856938 /nfs/dbraw/zinc/85/69/38/556856938.db2.gz BGOGYQZAMQCCLZ-ZOVWXIRQSA-N -1 0 437.477 3.920 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408809010 556861567 /nfs/dbraw/zinc/86/15/67/556861567.db2.gz GRCMRNYNGDLLEK-LICLKQGHSA-N -1 0 438.867 3.644 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408876582 556876667 /nfs/dbraw/zinc/87/66/67/556876667.db2.gz MMNWLUOBKOSSAU-GDNBJRDFSA-N -1 0 428.897 3.745 40 30 IHEBRM O=C([O-])COc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000408909624 556887358 /nfs/dbraw/zinc/88/73/58/556887358.db2.gz HQUYZGOUEXRAGM-WSVATBPTSA-N -1 0 428.626 3.920 40 30 IHEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000409064739 556941131 /nfs/dbraw/zinc/94/11/31/556941131.db2.gz FRLOXDUAFWMARS-XSFVSMFZSA-N -1 0 448.475 3.664 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1O ZINC000409076015 556943773 /nfs/dbraw/zinc/94/37/73/556943773.db2.gz WNNDTZBXHUPEID-XNTDXEJSSA-N -1 0 426.856 3.758 40 30 IHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409306479 557058802 /nfs/dbraw/zinc/05/88/02/557058802.db2.gz PXHPBPSCTUEDSF-UHFFFAOYSA-N -1 0 445.273 3.953 40 30 IHEBRM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000101475662 557293188 /nfs/dbraw/zinc/29/31/88/557293188.db2.gz YJXQUORZADPXLZ-PTGBLXJZSA-N -1 0 436.453 3.918 40 30 IHEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409022995 569286814 /nfs/dbraw/zinc/28/68/14/569286814.db2.gz AOBZPAQAEZVZJV-SRZZPIQSSA-N -1 0 444.491 3.936 40 30 IHEBRM COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)[N-]C1=S ZINC000409172174 569287023 /nfs/dbraw/zinc/28/70/23/569287023.db2.gz CNWCKVDCOXTVGI-SFQUDFHCSA-N -1 0 429.457 3.658 40 30 IHEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000409195798 569287176 /nfs/dbraw/zinc/28/71/76/569287176.db2.gz QMVBANHEQCLQJJ-XFSBKJJWSA-N -1 0 440.774 3.673 40 30 IHEBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccccc3C#N)o2)C1=O ZINC000409220971 569287383 /nfs/dbraw/zinc/28/73/83/569287383.db2.gz IQYPPLJERASFOZ-QGOAFFKASA-N -1 0 427.416 3.883 40 30 IHEBRM COc1ccc(/N=C2\S/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000009261601 523470417 /nfs/dbraw/zinc/47/04/17/523470417.db2.gz LRLKXDRTPVRNAY-DTQFJNMGSA-N -1 0 442.493 3.790 40 30 IHEBRM C[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875635 525115331 /nfs/dbraw/zinc/11/53/31/525115331.db2.gz BIQQJSWPUILQKQ-VWJBYYAJSA-N -1 0 446.588 3.662 40 30 IHEBRM O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O ZINC000408531800 555735756 /nfs/dbraw/zinc/73/57/56/555735756.db2.gz RHCNBZJVUUZGFV-DHDCSXOGSA-N -1 0 433.283 3.804 40 30 IHEBRM N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000013568717 556697677 /nfs/dbraw/zinc/69/76/77/556697677.db2.gz AIQBYDDPXCYXJE-UHFFFAOYSA-N -1 0 425.413 3.916 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000408799734 556857847 /nfs/dbraw/zinc/85/78/47/556857847.db2.gz IDJMMFNQDHXGPZ-MHWRWJLKSA-N -1 0 426.856 3.888 40 30 IHEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408802331 556859333 /nfs/dbraw/zinc/85/93/33/556859333.db2.gz ZERKJQHVWXFOGX-RCCKNPSSSA-N -1 0 426.428 3.527 40 30 IHEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408811069 556862403 /nfs/dbraw/zinc/86/24/03/556862403.db2.gz KYQOJYULEYFYKA-CJLVFECKSA-N -1 0 440.455 3.917 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC#N ZINC000408854443 556871691 /nfs/dbraw/zinc/87/16/91/556871691.db2.gz FXTJUKPHAMWUIM-DEDYPNTBSA-N -1 0 445.475 3.609 40 30 IHEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)S1 ZINC000408863425 556872695 /nfs/dbraw/zinc/87/26/95/556872695.db2.gz MRRNQPFUYYIIDW-CHHVJCJISA-N -1 0 435.845 3.863 40 30 IHEBRM O=C([O-])c1ccccc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 ZINC000408975756 556906017 /nfs/dbraw/zinc/90/60/17/556906017.db2.gz MTKCSFQQZCQFJJ-ZVHZXABRSA-N -1 0 435.463 3.889 40 30 IHEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O ZINC000409045798 556930620 /nfs/dbraw/zinc/93/06/20/556930620.db2.gz IBAZEWXUTLQFQM-OQLLNIDSSA-N -1 0 433.247 3.930 40 30 IHEBRM CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072892 556946447 /nfs/dbraw/zinc/94/64/47/556946447.db2.gz UFLBASDFLOAZDN-DJKKODMXSA-N -1 0 441.221 3.775 40 30 IHEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1cccc2ccccc21 ZINC000409073106 556946495 /nfs/dbraw/zinc/94/64/95/556946495.db2.gz XHOYAJRNUGYTSM-UHFFFAOYSA-N -1 0 442.471 3.905 40 30 IHEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000018209178 557496977 /nfs/dbraw/zinc/49/69/77/557496977.db2.gz FMCMZHJTXJQQCN-MISYRCLQSA-N -1 0 429.505 3.558 40 30 IHEBRM CC/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)C(=O)N1CC ZINC000105544510 569262273 /nfs/dbraw/zinc/26/22/73/569262273.db2.gz QNJIOJIGVNFPGO-ZSMCLDEPSA-N -1 0 430.482 3.878 40 30 IHEBRM Cc1c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000409131469 569286956 /nfs/dbraw/zinc/28/69/56/569286956.db2.gz INJQBPBIMRGUMF-KEBDBYFISA-N -1 0 431.473 3.991 40 30 IHEBRM COc1cc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc(Br)c1O ZINC000013562944 521996219 /nfs/dbraw/zinc/99/62/19/521996219.db2.gz REMOLXLEPKCEMK-DNTJNYDQSA-N -1 0 427.262 3.737 40 30 IHEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2ncc(Br)cc2Br)c1[O-] ZINC000038168150 522972638 /nfs/dbraw/zinc/97/26/38/522972638.db2.gz ZWKMROXUDNVKFS-FZSIALSZSA-N -1 0 431.040 3.980 40 30 IHEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1C ZINC000408740840 556213010 /nfs/dbraw/zinc/21/30/10/556213010.db2.gz IKYXUFNFYKLYIB-LKKXKRCMSA-N -1 0 430.327 3.832 40 30 IHEBRM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741336 556213950 /nfs/dbraw/zinc/21/39/50/556213950.db2.gz LHFJOFPFDYCVSW-XNQWGTPPSA-N -1 0 428.945 3.953 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408742830 556215966 /nfs/dbraw/zinc/21/59/66/556215966.db2.gz SVZXMFMVVPCBHK-IEEVUCOHSA-N -1 0 436.718 3.869 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000408778490 556853740 /nfs/dbraw/zinc/85/37/40/556853740.db2.gz GIVJTVPULLOERS-GZTJUZNOSA-N -1 0 426.856 3.752 40 30 IHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000408799155 556857730 /nfs/dbraw/zinc/85/77/30/556857730.db2.gz JVPAUWLQZIJDKT-GZTJUZNOSA-N -1 0 438.867 3.726 40 30 IHEBRM O=C([O-])c1ccc(Cl)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 ZINC000408855501 556871979 /nfs/dbraw/zinc/87/19/79/556871979.db2.gz FUYICWHVDNNAOP-MSXFZWOLSA-N -1 0 425.872 3.602 40 30 IHEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1Br ZINC000408883867 556877805 /nfs/dbraw/zinc/87/78/05/556877805.db2.gz RNVDAYVRGHQSQY-RAXLEYEMSA-N -1 0 445.244 3.819 40 30 IHEBRM CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O ZINC000409053825 556937795 /nfs/dbraw/zinc/93/77/95/556937795.db2.gz QMZJWUBOIWYTGX-WJDWOHSUSA-N -1 0 429.881 3.907 40 30 IHEBRM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1OC ZINC000409061833 556939394 /nfs/dbraw/zinc/93/93/94/556939394.db2.gz ITHQQGHPPKPVNV-SEOIAPGZSA-N -1 0 443.437 3.544 40 30 IHEBRM COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)[O-] ZINC000409097138 556953504 /nfs/dbraw/zinc/95/35/04/556953504.db2.gz LOTJVYQVOIUYPR-GEVRCRHISA-N -1 0 448.195 3.781 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1O ZINC000409100295 556955234 /nfs/dbraw/zinc/95/52/34/556955234.db2.gz UERCBAOYRVBONY-XNTDXEJSSA-N -1 0 442.924 3.922 40 30 IHEBRM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409160818 556978421 /nfs/dbraw/zinc/97/84/21/556978421.db2.gz JFMNITHTRWYMMQ-VFHOGBNHSA-N -1 0 439.427 3.527 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000409223250 557017552 /nfs/dbraw/zinc/01/75/52/557017552.db2.gz DXBHFFJPNGVCLN-RVDMUPIBSA-N -1 0 442.924 3.917 40 30 IHEBRM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)ccc1OCC#N ZINC000409330083 557064396 /nfs/dbraw/zinc/06/43/96/557064396.db2.gz JLILHRYAZGGFLO-WJDWOHSUSA-N -1 0 445.547 3.595 40 30 IHEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)ccc1OCC(=O)[O-] ZINC000409401203 557102023 /nfs/dbraw/zinc/10/20/23/557102023.db2.gz CPOIHOAJZUIMNK-UHFFFAOYSA-N -1 0 443.459 3.808 40 30 IHEBRM CC(C)(C)c1ccccc1OCC(=O)N=C1C=CC(=S(=O)([O-])Nc2nccs2)C=C1 ZINC000409416001 557110701 /nfs/dbraw/zinc/11/07/01/557110701.db2.gz MQFUIYXXYGKIPZ-UHFFFAOYSA-N -1 0 445.566 3.870 40 30 IHEBRM O=C1c2ccccc2C(=O)C(Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)=C1Cl ZINC000003954006 562939897 /nfs/dbraw/zinc/93/98/97/562939897.db2.gz QRPKNPKHGNUFGK-UHFFFAOYSA-N -1 0 439.880 3.824 40 30 in-vivo IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OC ZINC000108026016 569252012 /nfs/dbraw/zinc/25/20/12/569252012.db2.gz VCUNDGBVHDAYNF-CPNJWEJPSA-N -1 0 436.533 3.826 40 30 IHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(Br)c(O)c(OC)c3)SC2=N)s1 ZINC000138325312 569262668 /nfs/dbraw/zinc/26/26/68/569262668.db2.gz KJLHXADBMLGTNJ-CBFBWWQMSA-N -1 0 440.344 3.995 40 30 IHEBRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)[O-] ZINC000409162266 569286971 /nfs/dbraw/zinc/28/69/71/569286971.db2.gz ZFIZZXYRTJCWRC-VXLYETTFSA-N -1 0 438.461 3.657 40 30 IHEBRM CCOc1cccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)[O-] ZINC000409208560 569287389 /nfs/dbraw/zinc/28/73/89/569287389.db2.gz CUOLTEPSRZQPSD-ZDLGFXPLSA-N -1 0 438.461 3.657 40 30 IHEBRM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000409249671 569287432 /nfs/dbraw/zinc/28/74/32/569287432.db2.gz VCISWOWCMFVXOM-WSDLNYQXSA-N -1 0 447.454 3.623 40 30 IHEBRM C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(OC)c1 ZINC000002729873 518837141 /nfs/dbraw/zinc/83/71/41/518837141.db2.gz PFDHDOMIUGEHBS-FNWSHLARSA-N -1 0 439.493 3.540 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408739890 556211298 /nfs/dbraw/zinc/21/12/98/556211298.db2.gz BLVZBZOVNVCRHB-IEEVUCOHSA-N -1 0 436.718 3.869 40 30 IHEBRM N#C[C@@H]1C2=C(CCCC2)S[C@@H]1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741418 556214371 /nfs/dbraw/zinc/21/43/71/556214371.db2.gz PREOJHRYJAPVSM-SQJHNYTFSA-N -1 0 444.969 3.815 40 30 IHEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742428 556215550 /nfs/dbraw/zinc/21/55/50/556215550.db2.gz QXEIGICONUBVJS-BTZNOAQDSA-N -1 0 430.327 3.778 40 30 IHEBRM Cc1ccc(C)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408742131 556215641 /nfs/dbraw/zinc/21/56/41/556215641.db2.gz POAKXWISEDUXAH-LKKXKRCMSA-N -1 0 430.327 3.832 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000408804052 556859929 /nfs/dbraw/zinc/85/99/29/556859929.db2.gz VIKCKYVRSLBBNT-RVDMUPIBSA-N -1 0 426.856 3.888 40 30 IHEBRM O=C([O-])c1ccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1Cl ZINC000408998502 556913546 /nfs/dbraw/zinc/91/35/46/556913546.db2.gz QTVIBYFRGVFIJV-VROXFSQNSA-N -1 0 445.838 3.510 40 30 IHEBRM C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409067603 556942373 /nfs/dbraw/zinc/94/23/73/556942373.db2.gz GDPVMCVGLBFDMO-UHFFFAOYSA-N -1 0 449.503 3.595 40 30 IHEBRM COc1cccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409227862 557014630 /nfs/dbraw/zinc/01/46/30/557014630.db2.gz SEIQNUUGHCYTIJ-DFGJSJTJSA-N -1 0 427.335 3.920 40 30 IHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409326253 557067290 /nfs/dbraw/zinc/06/72/90/557067290.db2.gz JAOOTNFVERMKLB-UHFFFAOYSA-N -1 0 431.246 3.608 40 30 IHEBRM N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000013990391 557240759 /nfs/dbraw/zinc/24/07/59/557240759.db2.gz FLTLXGYPLHTSHO-UHFFFAOYSA-N -1 0 436.312 3.660 40 30 IHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1Br ZINC000014132679 557421518 /nfs/dbraw/zinc/42/15/18/557421518.db2.gz NIQFPAUABOSORD-RVDMUPIBSA-N -1 0 441.281 3.989 40 30 IHEBRM COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249740 557819143 /nfs/dbraw/zinc/81/91/43/557819143.db2.gz RQRVVHHTQSDTHK-DHRITJCHSA-N -1 0 430.416 3.603 40 30 IHEBRM CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(OCC)c1 ZINC000033478155 569261761 /nfs/dbraw/zinc/26/17/61/569261761.db2.gz ZOWXSRUVFPHOEK-FOKLQQMPSA-N -1 0 435.933 3.834 40 30 IHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516198 569288330 /nfs/dbraw/zinc/28/83/30/569288330.db2.gz QMQGLPPCEQPVHH-UXLLHSPISA-N -1 0 440.702 3.637 40 30 IHEBRM C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875641 524966946 /nfs/dbraw/zinc/96/69/46/524966946.db2.gz BIQQJSWPUILQKQ-CPMQRSQLSA-N -1 0 446.588 3.662 40 30 IHEBRM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000034890495 555554143 /nfs/dbraw/zinc/55/41/43/555554143.db2.gz HZRSUBVEYNAUGA-UHFFFAOYSA-N -1 0 429.410 3.772 40 30 IHEBRM C=CCOc1c(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cccc1OC ZINC000408532015 555737834 /nfs/dbraw/zinc/73/78/34/555737834.db2.gz NCIRINMACNGXIM-PTNGSMBKSA-N -1 0 432.548 3.868 40 30 IHEBRM CCOc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000408741492 556214238 /nfs/dbraw/zinc/21/42/38/556214238.db2.gz MHFVOSDUQOKLRX-FVUPAENESA-N -1 0 446.326 3.614 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408742459 556215636 /nfs/dbraw/zinc/21/56/36/556215636.db2.gz RAWUCOAWTMHANU-IDTCLIEOSA-N -1 0 436.718 3.869 40 30 IHEBRM O=C([O-])c1cccc(NN=C2C(=O)Nc3c2cc(Br)cc3Br)c1 ZINC000013914049 556662017 /nfs/dbraw/zinc/66/20/17/556662017.db2.gz BYZCLZSTFWEXRF-UHFFFAOYSA-N -1 0 439.063 3.678 40 30 IHEBRM COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)c1O ZINC000408806109 556861010 /nfs/dbraw/zinc/86/10/10/556861010.db2.gz ATWYSIUCEXANIL-AUWJEWJLSA-N -1 0 449.282 3.753 40 30 IHEBRM CCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408911738 556888457 /nfs/dbraw/zinc/88/84/57/556888457.db2.gz OGJJYGCERNKKGU-OUYOUGTCSA-N -1 0 427.438 3.711 40 30 IHEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCC(=O)[O-] ZINC000408932282 556896161 /nfs/dbraw/zinc/89/61/61/556896161.db2.gz VIKRISYGRKNAGF-WSDLNYQXSA-N -1 0 449.301 3.508 40 30 IHEBRM COCCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(OC)cc1 ZINC000408964423 556902223 /nfs/dbraw/zinc/90/22/23/556902223.db2.gz RLHAYMZJORWEKV-MORMLQEESA-N -1 0 429.454 3.559 40 30 IHEBRM O=C([O-])COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br ZINC000409068774 556942804 /nfs/dbraw/zinc/94/28/04/556942804.db2.gz VIUSXOIZXSDCLN-UHFFFAOYSA-N -1 0 446.297 3.614 40 30 IHEBRM C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)[O-])cc2Br)C1=O ZINC000409100300 556955186 /nfs/dbraw/zinc/95/51/86/556955186.db2.gz UYNVMQVFUIJACE-VGOFMYFVSA-N -1 0 442.287 3.534 40 30 IHEBRM COc1cccc(/C=N/N2C(=O)c3ccccc3C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409184310 556990660 /nfs/dbraw/zinc/99/06/60/556990660.db2.gz KIDDSBXZSUZMMQ-DHRITJCHSA-N -1 0 430.416 3.603 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1O ZINC000409221325 557016783 /nfs/dbraw/zinc/01/67/83/557016783.db2.gz OOCALXMACYMETM-GXDHUFHOSA-N -1 0 428.897 3.614 40 30 IHEBRM CCOC(=O)[C@@H]1C(C=O)=C([O-])c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 ZINC000104352676 557325505 /nfs/dbraw/zinc/32/55/05/557325505.db2.gz OSEHBKAFOZEZCG-CNVRUSDMSA-N -1 0 442.464 3.670 40 30 IHEBRM C=CCOC(=O)NSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000079670038 568922858 /nfs/dbraw/zinc/92/28/58/568922858.db2.gz DYFXVMRQTXVHIG-IBGZPJMESA-N -1 0 442.493 3.539 40 30 IHEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccccc3C(=O)OC)o2)c1[N+](=O)[O-] ZINC000033398097 569243850 /nfs/dbraw/zinc/24/38/50/569243850.db2.gz YCHFPMOWCCOPCJ-VQHVLOKHSA-N -1 0 435.392 3.930 40 30 IHEBRM COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033618454 569261710 /nfs/dbraw/zinc/26/17/10/569261710.db2.gz MTHZKCVJEMGBMV-UUYOSTAYSA-N -1 0 425.466 3.886 40 30 IHEBRM COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)[N-]C1=S ZINC000409173216 569287048 /nfs/dbraw/zinc/28/70/48/569287048.db2.gz NQBJQYMPHITYSD-SFQUDFHCSA-N -1 0 429.457 3.658 40 30 IHEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccn2)cc1 ZINC000009440532 569296341 /nfs/dbraw/zinc/29/63/41/569296341.db2.gz MFRJQTDSEAKBLD-HYARGMPZSA-N -1 0 441.469 3.635 40 30 IHEBRM CCCCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1=CNc1ccc(C(=O)[O-])c(O)c1 ZINC000016639062 520831791 /nfs/dbraw/zinc/83/17/91/520831791.db2.gz IJDOOLXUGBQJPT-NRFGWYQLSA-N -1 0 428.397 3.713 40 30 IHEBRM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000013400012 520899105 /nfs/dbraw/zinc/89/91/05/520899105.db2.gz NXFGKGXCQVROSM-HMXCVIKNSA-N -1 0 443.532 3.866 40 30 IHEBRM COCCN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccccc1 ZINC000101649314 523786078 /nfs/dbraw/zinc/78/60/78/523786078.db2.gz JJPTZNBDQKJBEI-WIQPNEMMSA-N -1 0 429.454 3.559 40 30 IHEBRM O=C(C=CC=Cc1ccccc1)C1=C([O-])[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O ZINC000008651751 556196631 /nfs/dbraw/zinc/19/66/31/556196631.db2.gz OHBXOPWDEWQHDF-ZFTBWRDGSA-N -1 0 446.503 3.842 40 30 IHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408743761 556224218 /nfs/dbraw/zinc/22/42/18/556224218.db2.gz XZTPYURQWQFTCH-AHURVMIPSA-N -1 0 436.718 3.869 40 30 IHEBRM C=CCSc1nnc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)s1 ZINC000224724694 556644788 /nfs/dbraw/zinc/64/47/88/556644788.db2.gz ARDGEXPFBVGTJV-UHFFFAOYSA-N -1 0 432.552 3.869 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC#N ZINC000408785279 556855831 /nfs/dbraw/zinc/85/58/31/556855831.db2.gz XXEPLHPQWHGXRV-DEDYPNTBSA-N -1 0 445.475 3.609 40 30 IHEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408781796 556855996 /nfs/dbraw/zinc/85/59/96/556855996.db2.gz DSONOGWJJNXTDO-KGENOOAVSA-N -1 0 444.487 3.719 40 30 IHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1 ZINC000408787949 556856736 /nfs/dbraw/zinc/85/67/36/556856736.db2.gz BFZYFVDPUZQPOR-RIYZIHGNSA-N -1 0 430.247 3.871 40 30 IHEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408797184 556857585 /nfs/dbraw/zinc/85/75/85/556857585.db2.gz BQVYDRLBJQZOHF-SFQUDFHCSA-N -1 0 441.281 3.989 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408804330 556860288 /nfs/dbraw/zinc/86/02/88/556860288.db2.gz XPSZMIZJTDFMRY-MHWRWJLKSA-N -1 0 438.867 3.644 40 30 IHEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408805764 556860871 /nfs/dbraw/zinc/86/08/71/556860871.db2.gz HLXBYANMQXLKMT-LFIBNONCSA-N -1 0 426.856 3.970 40 30 IHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408940898 556896585 /nfs/dbraw/zinc/89/65/85/556896585.db2.gz VNCREMPGSHVCJA-ATVHPVEESA-N -1 0 427.254 3.680 40 30 IHEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OCC)c3)S2)cc1 ZINC000408950833 556897748 /nfs/dbraw/zinc/89/77/48/556897748.db2.gz GLIOANYLLLQRMU-XDHOZWIPSA-N -1 0 442.493 3.839 40 30 IHEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000408955289 556899354 /nfs/dbraw/zinc/89/93/54/556899354.db2.gz WTNBNFMYWJWPAU-GZTJUZNOSA-N -1 0 429.454 3.989 40 30 IHEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCC(=O)[O-] ZINC000409044846 556930278 /nfs/dbraw/zinc/93/02/78/556930278.db2.gz DRLPVSVNRCSWPI-UHFFFAOYSA-N -1 0 439.508 3.982 40 30 IHEBRM CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000409057232 556934608 /nfs/dbraw/zinc/93/46/08/556934608.db2.gz VCAMRJZDWAOZOA-PUGVQKEDSA-N -1 0 440.477 3.561 40 30 IHEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC#N ZINC000409061100 556943044 /nfs/dbraw/zinc/94/30/44/556943044.db2.gz VEGKOJGDKIXGLP-RVFNTIOESA-N -1 0 437.477 3.920 40 30 IHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1O ZINC000409070964 556945272 /nfs/dbraw/zinc/94/52/72/556945272.db2.gz ZTPCTVOMTPKWED-RVDMUPIBSA-N -1 0 426.856 3.839 40 30 IHEBRM CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409254224 557034063 /nfs/dbraw/zinc/03/40/63/557034063.db2.gz WGGJWNFBSBTPJW-GQEMLDKXSA-N -1 0 432.389 3.972 40 30 IHEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O ZINC000113830855 557306930 /nfs/dbraw/zinc/30/69/30/557306930.db2.gz BEAFZRINMQFMGZ-SFQUDFHCSA-N -1 0 440.883 3.966 40 30 IHEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OCC ZINC000014133050 557421526 /nfs/dbraw/zinc/42/15/26/557421526.db2.gz BJRSZVVXZRWXPS-LFIBNONCSA-N -1 0 438.867 3.726 40 30 IHEBRM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000016712710 568893963 /nfs/dbraw/zinc/89/39/63/568893963.db2.gz IUKJEIOURDVKAQ-RWUVGJFLSA-N -1 0 439.493 3.540 40 30 IHEBRM CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1 ZINC000102949632 568900290 /nfs/dbraw/zinc/90/02/90/568900290.db2.gz NAGPDNIXMBZHPC-NMWGTECJSA-N -1 0 447.948 3.561 40 30 IHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1Cl ZINC000409197221 569287201 /nfs/dbraw/zinc/28/72/01/569287201.db2.gz ZAUIXAXYIQINCJ-UITAMQMPSA-N -1 0 436.811 3.843 40 30 IHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1Cl ZINC000409193631 569287205 /nfs/dbraw/zinc/28/72/05/569287205.db2.gz IFEFLWDYMHDMNY-VQHVLOKHSA-N -1 0 436.811 3.843 40 30 IHEBRM