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-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(F)cc2)c(C)c1 ZINC000012652171 525299721 /nfs/dbraw/zinc/29/97/21/525299721.db2.gz HMIAOQBBXHUCNS-YDZHTSKRSA-N -1 0 442.472 4.598 40 30 IJEBRM CSc1ccc(CN=Nc2nc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)cs2)cc1 ZINC000012371887 525951368 /nfs/dbraw/zinc/95/13/68/525951368.db2.gz CMVRVRWSRWZTAP-WSDLNYQXSA-N -1 0 440.550 4.781 40 30 IJEBRM O=S(=O)([N-]/N=C/c1c(O)ccc2ccccc21)c1cc(Cl)c(Cl)cc1Cl ZINC000001657206 555708508 /nfs/dbraw/zinc/70/85/08/555708508.db2.gz LGOXISZXBYBFGC-ZVBGSRNCSA-N -1 0 429.712 4.818 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCc4ccccc4C#N)cc3)SC2=N)s1 ZINC000136156586 556722308 /nfs/dbraw/zinc/72/23/08/556722308.db2.gz PBQAIQWDEDYKCG-BAIFKEBXSA-N -1 0 446.557 4.969 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408799889 556857874 /nfs/dbraw/zinc/85/78/74/556857874.db2.gz JAUUEKRFZNGILA-PXLXIMEGSA-N -1 0 426.472 4.688 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408807301 556859473 /nfs/dbraw/zinc/85/94/73/556859473.db2.gz GXUREPZVYXSDLR-NBVRZTHBSA-N -1 0 432.863 4.724 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408808166 556861395 /nfs/dbraw/zinc/86/13/95/556861395.db2.gz DYLDHAPLGRNULX-RCCKNPSSSA-N -1 0 426.472 4.688 40 30 IJEBRM CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 ZINC000409068088 556942668 /nfs/dbraw/zinc/94/26/68/556942668.db2.gz FQGWZCAOWVWZCO-UHFFFAOYSA-N -1 0 437.536 4.553 40 30 IJEBRM COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCC(=O)[O-] ZINC000409212651 557007376 /nfs/dbraw/zinc/00/73/76/557007376.db2.gz RHFUFTRHQLHPKO-WWPWHYENSA-N -1 0 426.538 4.993 40 30 IJEBRM CCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccccc1 ZINC000409241769 557032033 /nfs/dbraw/zinc/03/20/33/557032033.db2.gz YMAFZKAIJSKFIH-WTJPDHLOSA-N -1 0 440.521 4.561 40 30 IJEBRM CCCc1nc(SC(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631897 569286561 /nfs/dbraw/zinc/28/65/61/569286561.db2.gz MXQCCZUSQAKZCD-MTJSOVHGSA-N -1 0 443.532 4.850 40 30 IJEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O ZINC000409175345 569287063 /nfs/dbraw/zinc/28/70/63/569287063.db2.gz XPGARFCJOIVFMI-VIZOYTHASA-N -1 0 449.713 4.916 40 30 IJEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)o1 ZINC000408542640 555790457 /nfs/dbraw/zinc/79/04/57/555790457.db2.gz MSVZVSWXWQEPRM-CVKSISIWSA-N -1 0 429.476 4.568 40 30 IJEBRM CO/N=C(\C(=O)[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000006569125 556094876 /nfs/dbraw/zinc/09/48/76/556094876.db2.gz PKPGSMOHYWOGJR-SLMZUGIISA-N -1 0 443.528 4.982 40 30 in-vitro IJEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408742201 556215617 /nfs/dbraw/zinc/21/56/17/556215617.db2.gz QCDMOAYZPIQICR-LEEXQRRLSA-N -1 0 433.920 4.773 40 30 IJEBRM O=C([O-])c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1O ZINC000016480923 556611706 /nfs/dbraw/zinc/61/17/06/556611706.db2.gz LYHQAGWDVGOKCZ-FSJBWODESA-N -1 0 426.266 4.900 40 30 IJEBRM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])ccc1OCC(C)C ZINC000136567438 556722693 /nfs/dbraw/zinc/72/26/93/556722693.db2.gz WKOGMUWCJXFZFI-KLCTXMKJSA-N -1 0 431.583 4.952 40 30 IJEBRM Cc1cc(N=C2NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc(C)c1Br ZINC000408766210 556829697 /nfs/dbraw/zinc/82/96/97/556829697.db2.gz SQPIFVCDDJSNDC-DHDCSXOGSA-N -1 0 431.311 4.656 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O ZINC000408819174 556864758 /nfs/dbraw/zinc/86/47/58/556864758.db2.gz WXMCYBGUUVHUQX-RCCKNPSSSA-N -1 0 426.472 4.688 40 30 IJEBRM C=CCc1cc(/C=N/c2ccc(C(=O)OCCCC)cc2)cc(OC)c1OCC(=O)[O-] ZINC000408844694 556868583 /nfs/dbraw/zinc/86/85/83/556868583.db2.gz CTMXBHZIIQYNCV-MFKUBSTISA-N -1 0 425.481 4.595 40 30 IJEBRM CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(OCC)c1 ZINC000408937512 556896884 /nfs/dbraw/zinc/89/68/84/556896884.db2.gz QXPWDDWBMXXESN-YVOCRCSPSA-N -1 0 440.521 4.724 40 30 IJEBRM C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000408966475 556900650 /nfs/dbraw/zinc/90/06/50/556900650.db2.gz MVWHXGOETVKHQA-FAPYRAKZSA-N -1 0 439.489 4.583 40 30 IJEBRM O=C([O-])Cn1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 ZINC000408966112 556900708 /nfs/dbraw/zinc/90/07/08/556900708.db2.gz MVSVLBYQIWJEQC-LZYBPNLTSA-N -1 0 446.315 4.924 40 30 IJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Cl)c3[O-])S2)cc1 ZINC000408967708 556903521 /nfs/dbraw/zinc/90/35/21/556903521.db2.gz WXRDKMUPUIHPMV-AUWJEWJLSA-N -1 0 439.718 4.708 40 30 IJEBRM CCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000409013712 556920054 /nfs/dbraw/zinc/92/00/54/556920054.db2.gz NPRZYNZFONMKAX-PIEXSKKPSA-N -1 0 440.521 4.561 40 30 IJEBRM Cc1cc(/N=C/c2cc(Br)cc(I)c2[O-])ccc1F ZINC000409103819 556952644 /nfs/dbraw/zinc/95/26/44/556952644.db2.gz WXGRBYDPJOTRFC-CNHKJKLMSA-N -1 0 434.046 4.957 40 30 IJEBRM CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)N1C(C)C ZINC000409209824 557004140 /nfs/dbraw/zinc/00/41/40/557004140.db2.gz HLVMCMXSMOKSOF-NBUUZRHISA-N -1 0 431.341 4.546 40 30 IJEBRM O=C([O-])c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 ZINC000409380836 557095160 /nfs/dbraw/zinc/09/51/60/557095160.db2.gz BCQUAMDANJPTSF-BRJLIKDPSA-N -1 0 426.831 4.945 40 30 IJEBRM CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927181 557118410 /nfs/dbraw/zinc/11/84/10/557118410.db2.gz XNVWKJKGBSNCCH-POJNRUHKSA-N -1 0 449.444 4.787 40 30 IJEBRM CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)C(=O)N1CC ZINC000059247882 557818946 /nfs/dbraw/zinc/81/89/46/557818946.db2.gz BUKOSPUUZXANBJ-MBCVIIHWSA-N -1 0 431.945 4.758 40 30 IJEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)[O-] ZINC000059302171 557821946 /nfs/dbraw/zinc/82/19/46/557821946.db2.gz MYUOXSNUWLFMFF-QNKACBJSSA-N -1 0 437.304 4.737 40 30 IJEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)c1[N+](=O)[O-] ZINC000108244941 569252743 /nfs/dbraw/zinc/25/27/43/569252743.db2.gz GGIAPODSKRAUAH-SOFGYWHQSA-N -1 0 445.353 4.750 40 30 IJEBRM O=C([O-])c1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1ccccc1 ZINC000408533689 555747504 /nfs/dbraw/zinc/74/75/04/555747504.db2.gz ZVXKQBOBVDDKLM-STZFKDTASA-N -1 0 430.485 4.855 40 30 IJEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1 ZINC000408632291 556005720 /nfs/dbraw/zinc/00/57/20/556005720.db2.gz ILLXREBLWHOVJI-WQRHYEAKSA-N -1 0 442.880 4.628 40 30 IJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000408771668 556846888 /nfs/dbraw/zinc/84/68/88/556846888.db2.gz ABYNPXAYHTUOOK-YDRQLGOLSA-N -1 0 445.331 4.767 40 30 IJEBRM O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2 ZINC000408787987 556856806 /nfs/dbraw/zinc/85/68/06/556856806.db2.gz BUSKVAALSSRHOO-QFEZKATASA-N -1 0 435.505 4.921 40 30 IJEBRM CN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408793131 556856919 /nfs/dbraw/zinc/85/69/19/556856919.db2.gz NNJNAJVEFMYNOR-POJNRUHKSA-N -1 0 449.444 4.787 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408813653 556865067 /nfs/dbraw/zinc/86/50/67/556865067.db2.gz NRLPJSJHEVLCOY-XSFVSMFZSA-N -1 0 432.863 4.724 40 30 IJEBRM Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408935503 556895657 /nfs/dbraw/zinc/89/56/57/556895657.db2.gz FAZGEESGPQFRSA-FMCGGJTJSA-N -1 0 426.929 4.766 40 30 IJEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c([O-])c(Br)c3)S2)cc1 ZINC000408968056 556903577 /nfs/dbraw/zinc/90/35/77/556903577.db2.gz ZENGUQHIGIXOAV-RIYZIHGNSA-N -1 0 439.718 4.708 40 30 IJEBRM CCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cccc1OC ZINC000409059717 556936824 /nfs/dbraw/zinc/93/68/24/556936824.db2.gz NPWDDKKUVKDLBW-OOOVJVDHSA-N -1 0 440.521 4.806 40 30 IJEBRM CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S/C1=N/c1ccc(Cl)cc1 ZINC000409077031 556944210 /nfs/dbraw/zinc/94/42/10/556944210.db2.gz CQVYRZQNEJZAMM-LMCHCYRTSA-N -1 0 430.913 4.817 40 30 IJEBRM COc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)[O-] ZINC000409203291 557002118 /nfs/dbraw/zinc/00/21/18/557002118.db2.gz VHWHWCLOXQSNMV-WWPWHYENSA-N -1 0 426.538 4.993 40 30 IJEBRM COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1OCC(=O)[O-] ZINC000409212650 557007299 /nfs/dbraw/zinc/00/72/99/557007299.db2.gz RHFUFTRHQLHPKO-JNXALSOLSA-N -1 0 426.538 4.993 40 30 IJEBRM Cc1ccccc1/N=C/c1cc(Br)c(OCC(=O)[O-])c(Br)c1 ZINC000409219014 557013182 /nfs/dbraw/zinc/01/31/82/557013182.db2.gz MHQBSLAEUJWDGC-UFWORHAWSA-N -1 0 427.092 4.734 40 30 IJEBRM O=C([O-])c1cccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c1 ZINC000409377870 557093316 /nfs/dbraw/zinc/09/33/16/557093316.db2.gz LVNMANHODAPXDF-BRJLIKDPSA-N -1 0 426.831 4.945 40 30 IJEBRM C[C@@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c2ccccc21 ZINC000409401753 557102246 /nfs/dbraw/zinc/10/22/46/557102246.db2.gz FIRBYGWONPBYEB-KRWDZBQOSA-N -1 0 436.471 4.546 40 30 IJEBRM O=C([O-])c1ccccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)o1 ZINC000409405557 557106238 /nfs/dbraw/zinc/10/62/38/557106238.db2.gz OKDSHBIJQWLUHV-UHFFFAOYSA-N -1 0 435.439 4.904 40 30 IJEBRM CCCCCCCCCCC=C1C(=O)C(=Nc2ccc(S(N)(=O)=O)cc2)C=C([O-])C1O ZINC000100392813 557259428 /nfs/dbraw/zinc/25/94/28/557259428.db2.gz IRROFOINVWPGLM-UHFFFAOYSA-N -1 0 448.585 4.515 40 30 biogenic,in-vitro IJEBRM CN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000039866593 569262163 /nfs/dbraw/zinc/26/21/63/569262163.db2.gz VBFABFCLPUJUAN-FFXWWKDOSA-N -1 0 449.444 4.787 40 30 IJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccccc3Cl)c(C#N)c2=O)cc1Cl ZINC000409194378 569287183 /nfs/dbraw/zinc/28/71/83/569287183.db2.gz KNUOACGWGVSTJQ-CLFYSBASSA-N -1 0 426.259 4.588 40 30 IJEBRM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000012464481 522821153 /nfs/dbraw/zinc/82/11/53/522821153.db2.gz BZFLGUIMOSSAFP-QRVIBDJDSA-N -1 0 426.542 4.813 40 30 IJEBRM COc1cc(OC)c(/C=C/C(=O)c2c([O-])c(CC=C(C)C)c(OC)cc2OC)c(OC)c1 ZINC000008382291 556158607 /nfs/dbraw/zinc/15/86/07/556158607.db2.gz ZKNJYUVMPHFUBW-ZHACJKMWSA-N -1 0 442.508 4.840 40 30 biogenic,in-vitro IJEBRM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)c(C#N)c1C ZINC000100945124 556613099 /nfs/dbraw/zinc/61/30/99/556613099.db2.gz PVNQQAVSYHZVOK-UYRXBGFRSA-N -1 0 444.516 4.977 40 30 IJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000408771667 556846854 /nfs/dbraw/zinc/84/68/54/556846854.db2.gz ABYNPXAYHTUOOK-ATTDUZETSA-N -1 0 445.331 4.767 40 30 IJEBRM O=C(NCc1ccccc1)c1c(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408785490 556855844 /nfs/dbraw/zinc/85/58/44/556855844.db2.gz GLPHQKGCOSKMAB-QFEZKATASA-N -1 0 435.505 4.921 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408809465 556861797 /nfs/dbraw/zinc/86/17/97/556861797.db2.gz HPNRJCPWSTZGRM-XSFVSMFZSA-N -1 0 432.863 4.724 40 30 IJEBRM O=C([O-])COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000408910274 556887819 /nfs/dbraw/zinc/88/78/19/556887819.db2.gz GQTAXMMPZQYZLA-LPCFMYKTSA-N -1 0 430.485 4.959 40 30 IJEBRM CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OCC)c2)S/C1=N\c1ccccc1 ZINC000408915282 556890118 /nfs/dbraw/zinc/89/01/18/556890118.db2.gz ZBFUTZJKYSTZPX-ZSICUCBDSA-N -1 0 440.521 4.563 40 30 IJEBRM COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCc1cccc(C(=O)[O-])c1 ZINC000408931451 556894848 /nfs/dbraw/zinc/89/48/48/556894848.db2.gz LTILQQOUPIEQQT-WPWMEQJKSA-N -1 0 446.503 4.560 40 30 IJEBRM C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000408966477 556900698 /nfs/dbraw/zinc/90/06/98/556900698.db2.gz MVWHXGOETVKHQA-GQFJFNLSSA-N -1 0 439.489 4.583 40 30 IJEBRM O=C([O-])c1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 ZINC000409038941 556927968 /nfs/dbraw/zinc/92/79/68/556927968.db2.gz WEKYWVKTWTZYSG-WMDMUMDLSA-N -1 0 438.299 4.678 40 30 IJEBRM COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-] ZINC000409044304 556930074 /nfs/dbraw/zinc/93/00/74/556930074.db2.gz BSRXUHSXEXKIAY-UHFFFAOYSA-N -1 0 437.536 4.709 40 30 IJEBRM C[C@@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409293564 557050284 /nfs/dbraw/zinc/05/02/84/557050284.db2.gz IRBOFSLKCPESPG-KRWDZBQOSA-N -1 0 442.519 4.927 40 30 IJEBRM CCOc1ccc(C(=O)[O-])cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000000807455 557231126 /nfs/dbraw/zinc/23/11/26/557231126.db2.gz LFVMQSJCGUEHIY-UHFFFAOYSA-N -1 0 437.536 4.757 40 30 IJEBRM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc2ccccc2c1 ZINC000006197451 568876298 /nfs/dbraw/zinc/87/62/98/568876298.db2.gz ISIXXNNOCDWKON-OAQYLSRUSA-N -1 0 440.528 4.971 40 30 IJEBRM Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000103429425 568896516 /nfs/dbraw/zinc/89/65/16/568896516.db2.gz JILAUKOCHCJTNO-HZHRSRAPSA-N -1 0 425.208 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527364266 /nfs/dbraw/zinc/36/42/66/527364266.db2.gz FGUGXSWNDSBUAE-UFWORHAWSA-N -1 0 433.089 4.901 40 30 IJEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)c(C)c1 ZINC000408721094 556148131 /nfs/dbraw/zinc/14/81/31/556148131.db2.gz KJPXYEUHPQSTLG-CHHVJCJISA-N -1 0 448.298 4.571 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=N)s1 ZINC000136631106 556722597 /nfs/dbraw/zinc/72/25/97/556722597.db2.gz RWTZFVACSAFVPC-USPXZXIHSA-N -1 0 426.479 4.687 40 30 IJEBRM COc1cccc(/N=C/c2cc(Br)cc(I)c2[O-])c1 ZINC000090554831 556855134 /nfs/dbraw/zinc/85/51/34/556855134.db2.gz ODVNAUYNDAGKEK-CAOOACKPSA-N -1 0 432.055 4.519 40 30 IJEBRM COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3C)N(C)C2=O)cc1 ZINC000408953182 556897783 /nfs/dbraw/zinc/89/77/83/556897783.db2.gz ORHSCSNGZALYFR-NGZUUMTHSA-N -1 0 447.516 4.726 40 30 IJEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408948437 556898594 /nfs/dbraw/zinc/89/85/94/556898594.db2.gz ROKJMUOWMAKSGX-BCHBDCPOSA-N -1 0 445.397 4.832 40 30 IJEBRM CCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cccc1OC ZINC000409052846 556931038 /nfs/dbraw/zinc/93/10/38/556931038.db2.gz IRMGBSRTQANAKG-OOOVJVDHSA-N -1 0 440.521 4.806 40 30 IJEBRM CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409056877 556934369 /nfs/dbraw/zinc/93/43/69/556934369.db2.gz FACOSIKSDJHJQF-JSDDMWTDSA-N -1 0 431.857 4.570 40 30 IJEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1[O-] ZINC000409246019 557027690 /nfs/dbraw/zinc/02/76/90/557027690.db2.gz COZMIYORNUNPQP-LZYBPNLTSA-N -1 0 433.873 4.553 40 30 IJEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409299418 557055146 /nfs/dbraw/zinc/05/51/46/557055146.db2.gz ZSONXHMDUQTNDK-UHFFFAOYSA-N -1 0 426.860 4.594 40 30 IJEBRM COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409384347 557092051 /nfs/dbraw/zinc/09/20/51/557092051.db2.gz AFJQONOKFIZOFA-LSHDLFTRSA-N -1 0 430.800 4.878 40 30 IJEBRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1 ZINC000409410580 557103546 /nfs/dbraw/zinc/10/35/46/557103546.db2.gz OIHCBTFSXUPZHN-UHFFFAOYSA-N -1 0 439.924 4.768 40 30 IJEBRM COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000100330544 557257713 /nfs/dbraw/zinc/25/77/13/557257713.db2.gz ASWXZMVWKCEQJX-LPCFMYKTSA-N -1 0 448.500 4.895 40 30 IJEBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Cc3c(O)ccc4ccccc43)cc2)n1 ZINC000254524349 568644748 /nfs/dbraw/zinc/64/47/48/568644748.db2.gz ZVZHEPKQSCAJQF-UHFFFAOYSA-N -1 0 432.505 4.504 40 30 IJEBRM O=C([O-])COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cccnc1 ZINC000299888747 568758550 /nfs/dbraw/zinc/75/85/50/568758550.db2.gz WBBLIRPKRKYMTD-UHFFFAOYSA-N -1 0 428.488 4.734 40 30 IJEBRM CCCCCCCCNS(=O)(=O)c1cc(Br)ccc1Br ZINC000147306015 568899513 /nfs/dbraw/zinc/89/95/13/568899513.db2.gz FJEAMNKNDCWBSJ-UHFFFAOYSA-N -1 0 427.202 4.850 40 30 IJEBRM CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000015226326 569261630 /nfs/dbraw/zinc/26/16/30/569261630.db2.gz YRLCRZKFUJOYOZ-BRQLWOPXSA-N -1 0 431.311 4.771 40 30 IJEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000408534130 555749951 /nfs/dbraw/zinc/74/99/51/555749951.db2.gz LKIYHQGHSQEFRR-SSRKWXPQSA-N -1 0 441.447 4.712 40 30 IJEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535919 555756884 /nfs/dbraw/zinc/75/68/84/555756884.db2.gz PAEOGIPGVZSENV-BKOKDNAXSA-N -1 0 441.447 4.712 40 30 IJEBRM Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(O)c(C(=O)[O-])c4)o3)S2)c1 ZINC000408721002 556148098 /nfs/dbraw/zinc/14/80/98/556148098.db2.gz HYOXMTLTMZEKRS-JAIQZWGSSA-N -1 0 434.473 4.859 40 30 IJEBRM COc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1Br ZINC000016226579 556592702 /nfs/dbraw/zinc/59/27/02/556592702.db2.gz PRJZEGGPEACBRF-REZTVBANSA-N -1 0 430.052 4.585 40 30 IJEBRM NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000016450162 556609168 /nfs/dbraw/zinc/60/91/68/556609168.db2.gz GHVMOGQHVHSLEA-WYMPLXKRSA-N -1 0 440.912 4.951 40 30 IJEBRM N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)n1[nH]c(=O)cc1N ZINC000137090277 556795339 /nfs/dbraw/zinc/79/53/39/556795339.db2.gz NLJPWWYBZDMHAT-OYHNWAKOSA-N -1 0 427.489 4.619 40 30 IJEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000408814341 556865233 /nfs/dbraw/zinc/86/52/33/556865233.db2.gz GVUCYBZBZLHLDE-KGENOOAVSA-N -1 0 429.545 4.584 40 30 IJEBRM O=C(NCc1ccco1)c1c(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408850764 556870937 /nfs/dbraw/zinc/87/09/37/556870937.db2.gz DXVRFQISOBUPAO-KSEXSDGBSA-N -1 0 425.466 4.514 40 30 IJEBRM O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(Br)c1[O-] ZINC000408966242 556900692 /nfs/dbraw/zinc/90/06/92/556900692.db2.gz OASCLYSITLZJSG-AWNIVKPZSA-N -1 0 427.682 4.839 40 30 IJEBRM COc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1[O-] ZINC000408966569 556900742 /nfs/dbraw/zinc/90/07/42/556900742.db2.gz PFEVSKLFCLMUQF-AWNIVKPZSA-N -1 0 440.264 4.507 40 30 IJEBRM CCOC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409187704 556988282 /nfs/dbraw/zinc/98/82/82/556988282.db2.gz UBAQHZJEMBRNDF-CVKSISIWSA-N -1 0 433.460 4.900 40 30 IJEBRM CCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 ZINC000409222254 557017174 /nfs/dbraw/zinc/01/71/74/557017174.db2.gz WJZKBMIHSKHXBC-KWZOLKRCSA-N -1 0 447.516 4.808 40 30 IJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409278512 557045068 /nfs/dbraw/zinc/04/50/68/557045068.db2.gz FTJDHFFDCYSEPO-UHFFFAOYSA-N -1 0 441.112 4.616 40 30 IJEBRM O=C([O-])c1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000009311758 557186740 /nfs/dbraw/zinc/18/67/40/557186740.db2.gz QPCRCAOUYNRAKZ-BUVRLJJBSA-N -1 0 425.452 4.503 40 30 IJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC ZINC000059136378 557815808 /nfs/dbraw/zinc/81/58/08/557815808.db2.gz LHOGBQONOPUKHE-FOWTUZBSSA-N -1 0 440.496 4.633 40 30 IJEBRM Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S1 ZINC000059249972 557819213 /nfs/dbraw/zinc/81/92/13/557819213.db2.gz HDKYTPVEWNFDJK-PXNMLYILSA-N -1 0 437.304 4.657 40 30 IJEBRM COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000059566649 557824019 /nfs/dbraw/zinc/82/40/19/557824019.db2.gz RQOPMERKEDMJTE-QPEQYQDCSA-N -1 0 440.264 4.507 40 30 IJEBRM Cc1n[n-]c(=S)n(N=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c1=O ZINC000096562441 557838168 /nfs/dbraw/zinc/83/81/68/557838168.db2.gz RBKQBCSRBYCRBU-NUGSKGIGSA-N -1 0 444.347 4.801 40 30 IJEBRM O=C1c2ccccc2S/C1=C/c1cc(Br)c([O-])c(Br)c1O ZINC000096580894 557838209 /nfs/dbraw/zinc/83/82/09/557838209.db2.gz VHHHVJAFGMJUDW-IZZDOVSWSA-N -1 0 428.101 4.952 40 30 IJEBRM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccnc2)o1 ZINC000026842602 568862881 /nfs/dbraw/zinc/86/28/81/568862881.db2.gz AMZJYSOQIVMMPO-FQEVSTJZSA-N -1 0 445.500 4.992 40 30 IJEBRM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000408527214 569286265 /nfs/dbraw/zinc/28/62/65/569286265.db2.gz DABQUSPRMOOBOY-YBEGLDIGSA-N -1 0 441.354 4.898 40 30 IJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3)c(C#N)c2=O)cc1Cl ZINC000409194236 569287244 /nfs/dbraw/zinc/28/72/44/569287244.db2.gz IJOLYNMWUCPBBN-UITAMQMPSA-N -1 0 426.259 4.588 40 30 IJEBRM N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)c([O-])c(Br)c1 ZINC000408979107 569585199 /nfs/dbraw/zinc/58/51/99/569585199.db2.gz LJJFARFVQUULSD-UHFFFAOYSA-N -1 0 445.114 5.100 40 30 IJEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000012465332 522010319 /nfs/dbraw/zinc/01/03/19/522010319.db2.gz HXVQQOCDRCTVGT-QRVIBDJDSA-N -1 0 426.542 4.813 40 30 IJEBRM O=C([O-])c1ccc(COc2ccccc2/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000034760039 555508435 /nfs/dbraw/zinc/50/84/35/555508435.db2.gz MFTJFSPFSZMXBO-STZFKDTASA-N -1 0 430.485 4.855 40 30 IJEBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCC#N)c2)C(=O)[O-])o1 ZINC000408632544 556006676 /nfs/dbraw/zinc/00/66/76/556006676.db2.gz JNLQBIKFBNYFAX-YVLHZVERSA-N -1 0 443.868 4.519 40 30 IJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2c(-c3ccco3)nc3ccccn32)c1 ZINC000408720039 556147311 /nfs/dbraw/zinc/14/73/11/556147311.db2.gz JEZJQYMUDQHFOW-KEBDBYFISA-N -1 0 427.214 4.721 40 30 IJEBRM O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1)c1ccco1 ZINC000016430182 556607236 /nfs/dbraw/zinc/60/72/36/556607236.db2.gz WGMPHTCUINGSHK-KEBDBYFISA-N -1 0 430.214 4.659 40 30 IJEBRM Cc1nnc([S-])n(/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)c1=O ZINC000408814467 556865297 /nfs/dbraw/zinc/86/52/97/556865297.db2.gz FUMAYKCILNNLBE-WYMPLXKRSA-N -1 0 436.924 4.503 40 30 IJEBRM O=C([O-])COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1 ZINC000408829491 556866712 /nfs/dbraw/zinc/86/67/12/556866712.db2.gz PJKCMQFLRKNYAY-DICXZTSXSA-N -1 0 448.544 4.771 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2CC)C1=O ZINC000408879034 556877380 /nfs/dbraw/zinc/87/73/80/556877380.db2.gz AGTJRFMBABABJF-PGMHBOJBSA-N -1 0 426.472 4.633 40 30 IJEBRM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408908106 556886859 /nfs/dbraw/zinc/88/68/59/556886859.db2.gz AYWFHYQOEXEYRU-OYKKKHCWSA-N -1 0 435.436 4.717 40 30 IJEBRM CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)C(=O)N1CC ZINC000408936071 556895640 /nfs/dbraw/zinc/89/56/40/556895640.db2.gz FFODPAGILFEQPL-MBCVIIHWSA-N -1 0 431.945 4.758 40 30 IJEBRM O=C([O-])COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 ZINC000408986192 556909186 /nfs/dbraw/zinc/90/91/86/556909186.db2.gz OMKAWFFSVNKGRJ-JFLMPSFJSA-N -1 0 448.544 4.771 40 30 IJEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000409062214 556939932 /nfs/dbraw/zinc/93/99/32/556939932.db2.gz PYTWQXQWUPNNQF-ZSICUCBDSA-N -1 0 440.521 4.806 40 30 IJEBRM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000409220507 557016176 /nfs/dbraw/zinc/01/61/76/557016176.db2.gz AVGMUQUDMUTRAL-WOJGMQOQSA-N -1 0 435.936 4.620 40 30 IJEBRM COC(=O)c1cccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)c1C ZINC000059302897 557822193 /nfs/dbraw/zinc/82/21/93/557822193.db2.gz XLINWWXNLAOLBJ-VULFUBBASA-N -1 0 433.460 4.818 40 30 IJEBRM N=C1SC(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C([O-])=C1c1nccs1 ZINC000033371114 569261752 /nfs/dbraw/zinc/26/17/52/569261752.db2.gz NAPUICAFTBXRCV-NQDHANQRSA-N -1 0 435.530 4.578 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=N)s1 ZINC000108994337 569262510 /nfs/dbraw/zinc/26/25/10/569262510.db2.gz SSSHGGLBDGKPIP-OFDIPOHZSA-N -1 0 426.479 4.687 40 30 IJEBRM CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)[O-])o1 ZINC000408631571 569286531 /nfs/dbraw/zinc/28/65/31/569286531.db2.gz KKKCNABBBXWULK-ZDLGFXPLSA-N -1 0 441.896 4.954 40 30 IJEBRM COc1cc(/C=N/c2cc(C)cc(C)c2O)c(Br)c(Br)c1[O-] ZINC000003141796 569440838 /nfs/dbraw/zinc/44/08/38/569440838.db2.gz IIKVSPYVSWKCLC-FBCYGCLPSA-N -1 0 429.108 4.999 40 30 IJEBRM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)[O-])cc2)c1O ZINC000003141837 569440866 /nfs/dbraw/zinc/44/08/66/569440866.db2.gz WCLKPXLBLMXFBM-UFWORHAWSA-N -1 0 443.091 4.765 40 30 IJEBRM N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)cc(Br)c1[O-] ZINC000408980009 569585156 /nfs/dbraw/zinc/58/51/56/569585156.db2.gz PKJPRCJDRAXLMO-UHFFFAOYSA-N -1 0 445.114 5.100 40 30 IJEBRM C=CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)[O-] ZINC000408635053 556012173 /nfs/dbraw/zinc/01/21/73/556012173.db2.gz YHSJRWMDKIZMKA-UNOMPAQXSA-N -1 0 440.477 4.536 40 30 IJEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1 ZINC000408635285 556012564 /nfs/dbraw/zinc/01/25/64/556012564.db2.gz ZVYJJRCNJGUPNV-GRSHGNNSSA-N -1 0 440.477 4.536 40 30 IJEBRM CCn1c2ccccc2[nH]c1=NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000408692169 556094826 /nfs/dbraw/zinc/09/48/26/556094826.db2.gz GEOYXUFULWWVJS-DJKKODMXSA-N -1 0 438.123 4.733 40 30 IJEBRM COc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1Br ZINC000016226573 556592707 /nfs/dbraw/zinc/59/27/07/556592707.db2.gz GNWWXPSRZAUCBJ-REZTVBANSA-N -1 0 430.052 4.585 40 30 IJEBRM Cn1c2cc(Br)ccc2nc1/N=C/c1cc([N+](=O)[O-])c2ccccc2c1[O-] ZINC000016363855 556603411 /nfs/dbraw/zinc/60/34/11/556603411.db2.gz AEDCDFZYCQUHIH-UFFVCSGVSA-N -1 0 425.242 4.853 40 30 IJEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(I)cn1 ZINC000016430019 556607249 /nfs/dbraw/zinc/60/72/49/556607249.db2.gz PYHASNQRHPQACI-FZSIALSZSA-N -1 0 437.462 4.558 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)SC2=N)s1 ZINC000136455524 556722558 /nfs/dbraw/zinc/72/25/58/556722558.db2.gz FOXODRKQGQJNFL-HNNQCDMISA-N -1 0 440.506 4.995 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)SC2=N)s1 ZINC000136638956 556722645 /nfs/dbraw/zinc/72/26/45/556722645.db2.gz FCNJUFRUEISXCY-RDJLIJHTSA-N -1 0 438.578 4.935 40 30 IJEBRM Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S1 ZINC000408850242 556870559 /nfs/dbraw/zinc/87/05/59/556870559.db2.gz JDZOQGRVMNLPIV-APSNUPSMSA-N -1 0 437.304 4.657 40 30 IJEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000408904202 556883616 /nfs/dbraw/zinc/88/36/16/556883616.db2.gz GJLKAJMYGRMXAV-BTRCZGFISA-N -1 0 445.500 4.973 40 30 IJEBRM CCOc1ccc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1I ZINC000408904985 556883912 /nfs/dbraw/zinc/88/39/12/556883912.db2.gz RMZDUSWRDJVWMC-DJKKODMXSA-N -1 0 429.641 4.792 40 30 IJEBRM COc1ccc(-n2cccc2/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1 ZINC000408938995 556896461 /nfs/dbraw/zinc/89/64/61/556896461.db2.gz SUOOALGCRNJRLK-TUIQHYKLSA-N -1 0 447.516 4.726 40 30 IJEBRM Cc1c(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408959804 556899713 /nfs/dbraw/zinc/89/97/13/556899713.db2.gz GDBPDLDAYHWQLZ-AQAUNXFGSA-N -1 0 435.549 4.917 40 30 IJEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000408961215 556900864 /nfs/dbraw/zinc/90/08/64/556900864.db2.gz BIYSQHHTHKFLKA-OVCLIPMQSA-N -1 0 437.304 4.657 40 30 IJEBRM CCOC(=O)c1cccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)c1 ZINC000408967481 556903137 /nfs/dbraw/zinc/90/31/37/556903137.db2.gz SFYQRTCDEKRSLW-YSMPRRRNSA-N -1 0 433.460 4.900 40 30 IJEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(C)C ZINC000409061591 556939402 /nfs/dbraw/zinc/93/94/02/556939402.db2.gz GDCMYNWHFAVDJM-PEOCZFDFSA-N -1 0 440.521 4.662 40 30 IJEBRM CCOc1ccccc1/N=C\c1cc(Br)cc(I)c1[O-] ZINC000409108612 556959843 /nfs/dbraw/zinc/95/98/43/556959843.db2.gz XDYQSUOKHWHBAO-NVMNQCDNSA-N -1 0 446.082 4.909 40 30 IJEBRM O=C([O-])c1cc(/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)ccc1O ZINC000409378588 557093954 /nfs/dbraw/zinc/09/39/54/557093954.db2.gz QFMXPUVNIVWZLC-GATIEOLUSA-N -1 0 442.830 4.651 40 30 IJEBRM C=CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135597 557815258 /nfs/dbraw/zinc/81/52/58/557815258.db2.gz QUTSQMMHVZCMSZ-CPNJWEJPSA-N -1 0 436.439 4.634 40 30 IJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1O ZINC000059135554 557815371 /nfs/dbraw/zinc/81/53/71/557815371.db2.gz JZEFZYFCHNYYIL-OQLLNIDSSA-N -1 0 445.244 4.529 40 30 IJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Cl ZINC000059136066 557815570 /nfs/dbraw/zinc/81/55/70/557815570.db2.gz MEWJVHSDELBCIQ-XYOKQWHBSA-N -1 0 449.290 4.816 40 30 IJEBRM N#Cc1cc(-c2cccs2)c(=O)[n-]c1SCC(=O)c1ccc(Br)cc1 ZINC000016430701 568900359 /nfs/dbraw/zinc/90/03/59/568900359.db2.gz MCPCOSCPAHXIJU-UHFFFAOYSA-N -1 0 431.336 4.713 40 30 IJEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000137568810 569262606 /nfs/dbraw/zinc/26/26/06/569262606.db2.gz MCDJGZZYKMJLJF-WPWMEQJKSA-N -1 0 446.503 4.560 40 30 IJEBRM CCc1nnc(S/C(=C\c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631935 569286496 /nfs/dbraw/zinc/28/64/96/569286496.db2.gz NKIGVHYVTSRHQW-JAIQZWGSSA-N -1 0 430.489 4.724 40 30 IJEBRM CCCc1nc(SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632836 569286532 /nfs/dbraw/zinc/28/65/32/569286532.db2.gz UAXXCIQNUQZLMH-MTJSOVHGSA-N -1 0 443.532 4.850 40 30 IJEBRM C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OCC ZINC000096193312 519014499 /nfs/dbraw/zinc/01/44/99/519014499.db2.gz CNBLSCQAYPSELF-BOPFTXTBSA-N -1 0 440.883 4.808 40 30 IJEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)ccc1OC(=O)c1ccco1 ZINC000009283990 555546139 /nfs/dbraw/zinc/54/61/39/555546139.db2.gz ZHUJAQPJQKKLEQ-YDZHTSKRSA-N -1 0 434.477 4.619 40 30 IJEBRM C#CCOc1ccc(Br)cc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)[O-] ZINC000408632625 556006667 /nfs/dbraw/zinc/00/66/67/556006667.db2.gz FXBQYHUAKZSPGY-BOPFTXTBSA-N -1 0 429.295 4.555 40 30 IJEBRM Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])S2)c1 ZINC000408721207 556148445 /nfs/dbraw/zinc/14/84/45/556148445.db2.gz MJZQNRSUCDEJJE-CHHVJCJISA-N -1 0 448.298 4.571 40 30 IJEBRM COc1cc(C=NNc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408854907 556871847 /nfs/dbraw/zinc/87/18/47/556871847.db2.gz KPVQYIBLWZVKFX-CVKSISIWSA-N -1 0 427.460 4.967 40 30 IJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000408897267 556883124 /nfs/dbraw/zinc/88/31/24/556883124.db2.gz IRNLXXNEDPSAOS-PXLXIMEGSA-N -1 0 426.472 4.688 40 30 IJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000409047505 556931531 /nfs/dbraw/zinc/93/15/31/556931531.db2.gz OBVZONNKXKATEZ-LICLKQGHSA-N -1 0 445.302 4.841 40 30 IJEBRM C[C@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409293566 557050432 /nfs/dbraw/zinc/05/04/32/557050432.db2.gz IRBOFSLKCPESPG-QGZVFWFLSA-N -1 0 442.519 4.927 40 30 IJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000059135175 557814974 /nfs/dbraw/zinc/81/49/74/557814974.db2.gz LWHILMOAXTZHMN-RIYZIHGNSA-N -1 0 433.222 4.651 40 30 IJEBRM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)c1 ZINC000059459425 557821360 /nfs/dbraw/zinc/82/13/60/557821360.db2.gz NVVBQPNVHKARNW-CHHVJCJISA-N -1 0 448.298 4.571 40 30 IJEBRM CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000016693219 568938086 /nfs/dbraw/zinc/93/80/86/568938086.db2.gz HVXIZQUEJQPKMH-DEDYPNTBSA-N -1 0 443.484 4.889 40 30 IJEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)c1 ZINC000409202464 569287165 /nfs/dbraw/zinc/28/71/65/569287165.db2.gz SOEWOFZVXGPRGQ-VURMDHGXSA-N -1 0 426.259 4.588 40 30 IJEBRM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1OC ZINC000012467498 523462007 /nfs/dbraw/zinc/46/20/07/523462007.db2.gz PNJAOMLVMODPBJ-QRVIBDJDSA-N -1 0 426.542 4.813 40 30 IJEBRM O=C([O-])c1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000981609 526344617 /nfs/dbraw/zinc/34/46/17/526344617.db2.gz BDOBDIKHVMUGNY-UHFFFAOYSA-N -1 0 443.499 4.665 40 30 IJEBRM O=C([O-])c1ccc(COc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)cc1 ZINC000408528177 555725075 /nfs/dbraw/zinc/72/50/75/555725075.db2.gz CYLKGJONWNGCCX-STZFKDTASA-N -1 0 430.485 4.855 40 30 IJEBRM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1N1CCOCC1 ZINC000003191571 555895988 /nfs/dbraw/zinc/89/59/88/555895988.db2.gz MTVCCRVIKZUDSE-RGVLZGJSSA-N -1 0 440.135 4.504 40 30 IJEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OC ZINC000408631980 556003972 /nfs/dbraw/zinc/00/39/72/556003972.db2.gz CAGKEWAERQFRNW-PDGQHHTCSA-N -1 0 443.912 4.916 40 30 IJEBRM CCn1c(S/C(=C\c2cccc(OCC#N)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633287 556007583 /nfs/dbraw/zinc/00/75/83/556007583.db2.gz MIILCBGHGAQWBO-AQTBWJFISA-N -1 0 440.912 4.739 40 30 IJEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016384587 556604311 /nfs/dbraw/zinc/60/43/11/556604311.db2.gz HAEKIXXPLWXOLE-AUEPDCJTSA-N -1 0 429.782 4.560 40 30 IJEBRM CCN1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000016681896 556624162 /nfs/dbraw/zinc/62/41/62/556624162.db2.gz FNGNVAVBZHWYQI-PMDYYOJLSA-N -1 0 431.311 4.771 40 30 IJEBRM O=S(=O)([N-]/N=C\c1c(O)ccc2ccccc21)c1cc(Cl)c(Cl)cc1Cl ZINC000017379855 556676918 /nfs/dbraw/zinc/67/69/18/556676918.db2.gz LGOXISZXBYBFGC-NKVSQWTQSA-N -1 0 429.712 4.818 40 30 IJEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Cl)cc1OC ZINC000408788477 556856981 /nfs/dbraw/zinc/85/69/81/556856981.db2.gz KICWZKMTPPQCQC-XQGMVTDFSA-N -1 0 446.912 4.679 40 30 IJEBRM CCCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408913039 556888005 /nfs/dbraw/zinc/88/80/05/556888005.db2.gz PFYKXBBMWHIPCO-WBCKRXDOSA-N -1 0 427.482 4.631 40 30 IJEBRM Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2cccc(C(=O)[O-])c2C)N(C)C1=O ZINC000408961345 556900929 /nfs/dbraw/zinc/90/09/29/556900929.db2.gz RUAHPGPQFWIBBB-NGZUUMTHSA-N -1 0 435.549 4.836 40 30 IJEBRM O=C([O-])c1ccc(COc2ccc3ccccc3c2CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409097957 556953720 /nfs/dbraw/zinc/95/37/20/556953720.db2.gz MYNGVFDMVPXWDJ-VULFUBBASA-N -1 0 442.431 4.866 40 30 IJEBRM CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccccc3)c2=O)n1 ZINC000100074957 557110969 /nfs/dbraw/zinc/11/09/69/557110969.db2.gz AZLVXEGOHGIYKZ-NCELDCMTSA-N -1 0 448.508 4.568 40 30 IJEBRM N#CCOc1ccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000058928863 557813541 /nfs/dbraw/zinc/81/35/41/557813541.db2.gz UUJQPUDJUGYPGL-GJYPPUQNSA-N -1 0 425.282 4.876 40 30 IJEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1)C(=O)[O-] ZINC000059303202 557822197 /nfs/dbraw/zinc/82/21/97/557822197.db2.gz VBXAYTXBHNGJLZ-SYEOYNTFSA-N -1 0 437.304 4.737 40 30 IJEBRM COc1cc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c([O-])c([N+](=O)[O-])c1 ZINC000035183057 522006418 /nfs/dbraw/zinc/00/64/18/522006418.db2.gz AKUIJCUTHOKPGI-MYYYXRDXSA-N -1 0 441.447 4.879 40 30 IJEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1cccs1 ZINC000085409749 526833625 /nfs/dbraw/zinc/83/36/25/526833625.db2.gz WVSKSXNECJQLBZ-AWEZNQCLSA-N -1 0 447.335 4.750 40 30 IJEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c1 ZINC000408721577 556147606 /nfs/dbraw/zinc/14/76/06/556147606.db2.gz UUHJMURSCYJMOW-AWQFTUOYSA-N -1 0 427.214 4.721 40 30 IJEBRM O=C([O-])c1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1 ZINC000008821129 556221928 /nfs/dbraw/zinc/22/19/28/556221928.db2.gz VQUNGKGPYYUJKD-AUWJEWJLSA-N -1 0 426.803 4.949 40 30 IJEBRM CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCC(=O)[O-] ZINC000009197504 556255693 /nfs/dbraw/zinc/25/56/93/556255693.db2.gz FFMYOQQNPLLNJM-GZIVZEMBSA-N -1 0 431.703 4.633 40 30 IJEBRM O=[N+]([O-])C(N=Nc1ccc(Br)cc1)=N[N-]c1ccc(Br)cc1 ZINC000016927969 556649365 /nfs/dbraw/zinc/64/93/65/556649365.db2.gz NEOHZFREYMNAPQ-KXTSXHOFSA-N -1 0 427.056 4.955 40 30 IJEBRM Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=N\c1cccc(C(=O)[O-])c1 ZINC000017212513 556673476 /nfs/dbraw/zinc/67/34/76/556673476.db2.gz RFEQBEGCDZLDSC-ONUIUJJFSA-N -1 0 447.516 4.553 40 30 IJEBRM Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408811926 556862727 /nfs/dbraw/zinc/86/27/27/556862727.db2.gz BTLKYPDPZOCMEC-FMCGGJTJSA-N -1 0 426.929 4.766 40 30 IJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OC ZINC000408853424 556871360 /nfs/dbraw/zinc/87/13/60/556871360.db2.gz SCGLVPILTFCUJP-SDNWHVSQSA-N -1 0 447.343 4.562 40 30 IJEBRM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c([O-])c(Cl)c1 ZINC000408893493 556881663 /nfs/dbraw/zinc/88/16/63/556881663.db2.gz GMPLTWVNNFRIEI-QGZVFWFLSA-N -1 0 430.287 4.831 40 30 IJEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1F ZINC000409104935 556954628 /nfs/dbraw/zinc/95/46/28/556954628.db2.gz LJQAXSWKBYMYNI-NGYBGAFCSA-N -1 0 438.009 4.788 40 30 IJEBRM COc1cccc(C=NNc2ccc3ccccc3n2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187325 556988055 /nfs/dbraw/zinc/98/80/55/556988055.db2.gz OYKDEUPKNWJMKQ-CVKSISIWSA-N -1 0 427.460 4.967 40 30 IJEBRM CCOC(=O)c1cccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409186434 556991246 /nfs/dbraw/zinc/99/12/46/556991246.db2.gz BZDPQFSAOVRXMR-YSMPRRRNSA-N -1 0 433.460 4.900 40 30 IJEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)S1 ZINC000409230014 557022006 /nfs/dbraw/zinc/02/20/06/557022006.db2.gz BJFZAWYZPXSWLL-GIJQJNRQSA-N -1 0 425.897 4.579 40 30 IJEBRM CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-] ZINC000000807471 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40 30 IJEBRM CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C ZINC000408910108 556887521 /nfs/dbraw/zinc/88/75/21/556887521.db2.gz WHDWCNYAZIDLQJ-ZIKOHYJISA-N -1 0 427.482 4.550 40 30 IJEBRM CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000408962674 556901513 /nfs/dbraw/zinc/90/15/13/556901513.db2.gz JDIDPZKTYGIOBU-HNNYNVTISA-N -1 0 438.509 4.525 40 30 IJEBRM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)[N-]C1=S ZINC000409108868 569286950 /nfs/dbraw/zinc/28/69/50/569286950.db2.gz WRJASYXSYVBGAB-GZTJUZNOSA-N -1 0 447.903 4.611 40 30 IJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 ZINC000409198674 569287185 /nfs/dbraw/zinc/28/71/85/569287185.db2.gz JMEIXEXTDSUKJA-UITAMQMPSA-N -1 0 426.259 4.588 40 30 IJEBRM O=C([O-])c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000033960872 526360925 /nfs/dbraw/zinc/36/09/25/526360925.db2.gz XXOIPFXWTSHBCY-BUVRLJJBSA-N -1 0 425.452 4.503 40 30 IJEBRM O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000020508876 527143391 /nfs/dbraw/zinc/14/33/91/527143391.db2.gz UMWCIRXTWCZBJP-FDHBPBSMSA-N -1 0 445.500 4.550 40 30 IJEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535920 555756758 /nfs/dbraw/zinc/75/67/58/555756758.db2.gz PAEOGIPGVZSENV-SSRKWXPQSA-N -1 0 441.447 4.712 40 30 IJEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000408539547 555790226 /nfs/dbraw/zinc/79/02/26/555790226.db2.gz XFEPXLMRKAYXNE-XLNRJJMWSA-N -1 0 436.508 4.798 40 30 IJEBRM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Cl)c1[O-] ZINC000016428161 556606829 /nfs/dbraw/zinc/60/68/29/556606829.db2.gz DUUJGUCIBFVKRI-AWNIVKPZSA-N -1 0 427.682 4.839 40 30 IJEBRM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@H]2c1ccc(F)cc1 ZINC000016577941 556616449 /nfs/dbraw/zinc/61/64/49/556616449.db2.gz BLCWRSOCQDBPGL-DEOSSOPVSA-N -1 0 436.483 4.834 40 30 IJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 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CN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656292 556211271 /nfs/dbraw/zinc/21/12/71/556211271.db2.gz XNVWKJKGBSNCCH-FFXWWKDOSA-N -1 0 449.444 4.787 40 30 IJEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408799960 556858105 /nfs/dbraw/zinc/85/81/05/556858105.db2.gz MBSOCROMXBKUCD-MHWRWJLKSA-N -1 0 431.275 4.533 40 30 IJEBRM CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408960336 556900265 /nfs/dbraw/zinc/90/02/65/556900265.db2.gz KYQFVGPGHCWBGW-AQAUNXFGSA-N -1 0 435.549 4.999 40 30 IJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C ZINC000408981367 556907800 /nfs/dbraw/zinc/90/78/00/556907800.db2.gz ARRLEODBOGASPD-UYRXBGFRSA-N -1 0 436.895 4.608 40 30 IJEBRM CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409067135 556942176 /nfs/dbraw/zinc/94/21/76/556942176.db2.gz BQABCQGAEBWUKQ-UHFFFAOYSA-N -1 0 443.927 4.627 40 30 IJEBRM Cc1cc(/N=C\c2cccn2-c2cccc(C(=O)[O-])c2)ccc1I ZINC000409099023 556954337 /nfs/dbraw/zinc/95/43/37/556954337.db2.gz POAFVGFWGMGECP-MTJSOVHGSA-N -1 0 430.245 4.839 40 30 IJEBRM Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)[O-])cc1 ZINC000409211069 557005572 /nfs/dbraw/zinc/00/55/72/557005572.db2.gz MKLDWLQNSIYYIS-UFWORHAWSA-N -1 0 427.092 4.734 40 30 IJEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135473 557815359 /nfs/dbraw/zinc/81/53/59/557815359.db2.gz SDIMGMLFHNDVTI-MHWRWJLKSA-N -1 0 444.846 4.949 40 30 IJEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)[O-] ZINC000059302174 557821964 /nfs/dbraw/zinc/82/19/64/557821964.db2.gz MYUOXSNUWLFMFF-XBDQXEDDSA-N -1 0 437.304 4.737 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=N)s1 ZINC000137741971 569262689 /nfs/dbraw/zinc/26/26/89/569262689.db2.gz KVJGBSVZZKIOHH-HNNQCDMISA-N -1 0 440.506 4.995 40 30 IJEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2[O-])C1=O ZINC000409173554 569287077 /nfs/dbraw/zinc/28/70/77/569287077.db2.gz LTAVANXPJLCCIG-GIDUJCDVSA-N -1 0 449.713 4.916 40 30 IJEBRM O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000020508878 527185682 /nfs/dbraw/zinc/18/56/82/527185682.db2.gz UMWCIRXTWCZBJP-ZLWNKQBNSA-N -1 0 445.500 4.550 40 30 IJEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408530372 555726944 /nfs/dbraw/zinc/72/69/44/555726944.db2.gz FDRSWSGCQLABMJ-HFVMHTQLSA-N -1 0 429.411 4.843 40 30 IJEBRM COC(=O)c1cccc(Cn2cc(/C=N\c3ccc(O)c(C(=O)[O-])c3)c3ccccc32)c1 ZINC000408542447 555790369 /nfs/dbraw/zinc/79/03/69/555790369.db2.gz LQNBKIHAIMXWFG-ZMFRSBBQSA-N -1 0 428.444 4.631 40 30 IJEBRM COc1ccc(-c2ccc(C=C3SC(=N)C(c4nccs4)=C3[O-])o2)c([N+](=O)[O-])c1 ZINC000035198157 555993975 /nfs/dbraw/zinc/99/39/75/555993975.db2.gz QJUMEECTZNDRCX-COTUQWOHSA-N -1 0 427.463 4.738 40 30 IJEBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCC#N)C(=O)[O-])o1 ZINC000408633719 556009468 /nfs/dbraw/zinc/00/94/68/556009468.db2.gz OTKNHIYQPSVKON-YVLHZVERSA-N -1 0 443.868 4.519 40 30 IJEBRM Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C ZINC000016249102 556594479 /nfs/dbraw/zinc/59/44/79/556594479.db2.gz QKEDVWBZXBQINQ-DHRITJCHSA-N -1 0 435.867 4.847 40 30 IJEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000408762647 556761030 /nfs/dbraw/zinc/76/10/30/556761030.db2.gz KPXSCOQOUUHKBM-QEMKNDADSA-N -1 0 428.517 4.505 40 30 IJEBRM COC(=O)[C@@H](NC(=O)c1ccc(/N=C/c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000008385575 556841196 /nfs/dbraw/zinc/84/11/96/556841196.db2.gz CWYHILHPMCLADW-NJZFWNLVSA-N -1 0 446.547 4.631 40 30 IJEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OC ZINC000408790809 556856171 /nfs/dbraw/zinc/85/61/71/556856171.db2.gz ZBNKWIKXKOLIHN-QIHNDPBESA-N -1 0 446.912 4.679 40 30 IJEBRM CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000408792093 556857151 /nfs/dbraw/zinc/85/71/51/556857151.db2.gz HSMHHIIZMSNJGK-QIHNDPBESA-N -1 0 446.912 4.679 40 30 IJEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408810526 556862164 /nfs/dbraw/zinc/86/21/64/556862164.db2.gz TUTJXKAEVOVIDB-RVDMUPIBSA-N -1 0 431.275 4.533 40 30 IJEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000408811188 556862363 /nfs/dbraw/zinc/86/23/63/556862363.db2.gz KOQQSIYBTLRFEG-CPNJWEJPSA-N -1 0 449.963 4.929 40 30 IJEBRM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c([O-])c(Cl)c1 ZINC000408893490 556881698 /nfs/dbraw/zinc/88/16/98/556881698.db2.gz GMPLTWVNNFRIEI-KRWDZBQOSA-N -1 0 430.287 4.831 40 30 IJEBRM O=C([O-])COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c1 ZINC000408906077 556884425 /nfs/dbraw/zinc/88/44/25/556884425.db2.gz HEOVBXAKDTXJPB-JUMVDPBBSA-N -1 0 444.512 4.954 40 30 IJEBRM CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408960691 556899594 /nfs/dbraw/zinc/89/95/94/556899594.db2.gz NVJKPAJVGHZHTH-SNSRFIGSSA-N -1 0 435.549 4.999 40 30 IJEBRM CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408959580 556899735 /nfs/dbraw/zinc/89/97/35/556899735.db2.gz BIXYDKMKTYWKEF-AQAUNXFGSA-N -1 0 435.549 4.917 40 30 IJEBRM Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(C(=O)[O-])cc2C)N(C)C1=O ZINC000408960242 556900254 /nfs/dbraw/zinc/90/02/54/556900254.db2.gz KBZODISKUQAKGM-NGZUUMTHSA-N -1 0 435.549 4.836 40 30 IJEBRM CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409054042 556938127 /nfs/dbraw/zinc/93/81/27/556938127.db2.gz LYXJFAOGQWUHMJ-RMMZIZBISA-N -1 0 431.857 4.570 40 30 IJEBRM C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O ZINC000409092424 556949298 /nfs/dbraw/zinc/94/92/98/556949298.db2.gz XYDOFBQAHAGGHA-WOJGMQOQSA-N -1 0 429.881 4.840 40 30 IJEBRM CCCCCc1c2c(cc(O)c1C(=O)[O-])OC(=O)[C@]21C(CCCCC)=CC(=O)C=C1OC ZINC000004802495 520321067 /nfs/dbraw/zinc/32/10/67/520321067.db2.gz LOGCRVAWKCZXQM-VWLOTQADSA-N -1 0 442.508 4.600 40 30 IJEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000408534475 555751414 /nfs/dbraw/zinc/75/14/14/555751414.db2.gz MBFRJJBZRPLMNV-CPRZGYTKSA-N -1 0 441.447 4.712 40 30 IJEBRM C#CCOc1ccc(Br)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)[O-] ZINC000408634584 556015047 /nfs/dbraw/zinc/01/50/47/556015047.db2.gz RXMXRWQQOZYQCS-BOPFTXTBSA-N -1 0 430.279 4.820 40 30 IJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408782450 556854976 /nfs/dbraw/zinc/85/49/76/556854976.db2.gz HCHUENJQYUHVSG-OQLLNIDSSA-N -1 0 431.275 4.533 40 30 IJEBRM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])ccc3Cl)c2C)SC1=S ZINC000408811216 556862359 /nfs/dbraw/zinc/86/23/59/556862359.db2.gz MLIBOHYCDBQNRT-YVLHZVERSA-N -1 0 432.954 4.833 40 30 IJEBRM CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C ZINC000408905716 556884183 /nfs/dbraw/zinc/88/41/83/556884183.db2.gz CVLQPTGPYFNVSQ-XVURBDKZSA-N -1 0 427.482 4.550 40 30 IJEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408912882 556886876 /nfs/dbraw/zinc/88/68/76/556886876.db2.gz OMLZTEMDMVDRTC-ZIKOHYJISA-N -1 0 427.482 4.630 40 30 IJEBRM Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccc(N3CCCC3)cc2C)C(=O)N1C ZINC000408961407 556900882 /nfs/dbraw/zinc/90/08/82/556900882.db2.gz SQAANPOHLGMGMQ-NGZUUMTHSA-N -1 0 435.549 4.836 40 30 IJEBRM CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O ZINC000409069497 556944322 /nfs/dbraw/zinc/94/43/22/556944322.db2.gz JHRWYWGVQQDUDQ-UHFFFAOYSA-N -1 0 437.536 4.553 40 30 IJEBRM CCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000409080656 556947467 /nfs/dbraw/zinc/94/74/67/556947467.db2.gz NONWGAHRQSSASP-LMCHCYRTSA-N -1 0 430.913 4.817 40 30 IJEBRM COc1ccccc1/N=C/c1cc(Br)cc(I)c1[O-] ZINC000409107296 556959349 /nfs/dbraw/zinc/95/93/49/556959349.db2.gz QSMORTFYYAGUMX-CAOOACKPSA-N -1 0 432.055 4.519 40 30 IJEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1 ZINC000019632564 557502033 /nfs/dbraw/zinc/50/20/33/557502033.db2.gz ODGQQCTYRQXMCK-AWQFTUOYSA-N -1 0 440.750 4.782 40 30 IJEBRM CC/N=C1\S/C(=C\c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C(=O)N1CC ZINC000059104592 557814321 /nfs/dbraw/zinc/81/43/21/557814321.db2.gz WFJNECPZYSYCNF-KPWFMKORSA-N -1 0 433.533 4.700 40 30 IJEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135234 557814912 /nfs/dbraw/zinc/81/49/12/557814912.db2.gz XPTOTSCVABLRFR-OQLLNIDSSA-N -1 0 430.819 4.559 40 30 IJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC ZINC000059135604 557815335 /nfs/dbraw/zinc/81/53/35/557815335.db2.gz PVHQOIGJTANWRH-CPNJWEJPSA-N -1 0 438.455 4.858 40 30 IJEBRM Cc1cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c([O-])c([N+](=O)[O-])c1 ZINC000038162720 569262094 /nfs/dbraw/zinc/26/20/94/569262094.db2.gz CHOIMIOWRJUZGC-BHGWPJFGSA-N -1 0 435.823 4.813 40 30 IJEBRM N#Cc1ccccc1COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000059135647 569459393 /nfs/dbraw/zinc/45/93/93/569459393.db2.gz SIWPQNWLRGAGAV-FYJGNVAPSA-N -1 0 441.418 4.783 40 30 IJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408535741 555764704 /nfs/dbraw/zinc/76/47/04/555764704.db2.gz OQDVNXCDMGISLA-AWEZNQCLSA-N -1 0 444.196 4.614 40 30 IJEBRM O=C1C(=O)C(CCCc2ccc(S(=O)(=O)c3ccccc3)cc2)=C([O-])c2ccccc21 ZINC000004878620 556017261 /nfs/dbraw/zinc/01/72/61/556017261.db2.gz MNEWKIXHZDUOJS-UHFFFAOYSA-N -1 0 432.497 4.733 40 30 IJEBRM Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)S1 ZINC000009324468 556282095 /nfs/dbraw/zinc/28/20/95/556282095.db2.gz HDKYTPVEWNFDJK-LZYBPNLTSA-N -1 0 437.304 4.657 40 30 IJEBRM O=C([O-])c1cccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c1 ZINC000408931606 556892964 /nfs/dbraw/zinc/89/29/64/556892964.db2.gz NVBFTCGQQGAGCN-OGLMXYFKSA-N -1 0 439.515 4.975 40 30 IJEBRM COC(=O)c1cccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)c1C ZINC000408965894 556902805 /nfs/dbraw/zinc/90/28/05/556902805.db2.gz JOZHSZBSDYIYKL-VULFUBBASA-N -1 0 433.460 4.818 40 30 IJEBRM CCc1ccc(/N=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)cc1 ZINC000409217131 557012122 /nfs/dbraw/zinc/01/21/22/557012122.db2.gz SEGQYJFHRZTHOB-AWQFTUOYSA-N -1 0 441.119 4.988 40 30 IJEBRM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000409236551 557018582 /nfs/dbraw/zinc/01/85/82/557018582.db2.gz STTXBFODVAXCPY-KGENOOAVSA-N -1 0 429.545 4.782 40 30 IJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=N)s1 ZINC000033784731 569261903 /nfs/dbraw/zinc/26/19/03/569261903.db2.gz KVJGBSVZZKIOHH-TXCNGVLFSA-N -1 0 440.506 4.995 40 30 IJEBRM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1cccs1 ZINC000085409818 526833857 /nfs/dbraw/zinc/83/38/57/526833857.db2.gz LKGSROYWLBXUAD-CQSZACIVSA-N -1 0 447.335 4.750 40 30 IJEBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCC#N)cc2)C(=O)[O-])o1 ZINC000408630756 556001682 /nfs/dbraw/zinc/00/16/82/556001682.db2.gz AUXFKAZZOJOAQX-YVLHZVERSA-N -1 0 443.868 4.519 40 30 IJEBRM C=CCOc1ccccc1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408631620 556003344 /nfs/dbraw/zinc/00/33/44/556003344.db2.gz KUZBSCTYCMRGCM-WQRHYEAKSA-N -1 0 443.912 4.916 40 30 IJEBRM CN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656820 556214222 /nfs/dbraw/zinc/21/42/22/556214222.db2.gz LXZUJRWZNYCGDI-FFXWWKDOSA-N -1 0 449.444 4.787 40 30 IJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000083295050 556696685 /nfs/dbraw/zinc/69/66/85/556696685.db2.gz AIJJHRGWJBPCMK-GIJQJNRQSA-N -1 0 448.504 4.739 40 30 IJEBRM COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)c(C)c1 ZINC000408851998 556869907 /nfs/dbraw/zinc/86/99/07/556869907.db2.gz PCSWHLXRAHSCRD-VULFUBBASA-N -1 0 433.460 4.818 40 30 IJEBRM COc1cccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c1OC(C)C ZINC000408931095 556894555 /nfs/dbraw/zinc/89/45/55/556894555.db2.gz HCGVWJUGVSKRNV-BUCZYZBOSA-N -1 0 440.521 4.723 40 30 IJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)S2)cc1 ZINC000408962753 556901549 /nfs/dbraw/zinc/90/15/49/556901549.db2.gz UKZJYBSKUDQBLT-NDENLUEZSA-N -1 0 434.473 4.853 40 30 IJEBRM CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409081343 556947434 /nfs/dbraw/zinc/94/74/34/556947434.db2.gz POFAOFGHULRORB-STZFKDTASA-N -1 0 443.455 4.707 40 30 IJEBRM COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1OCc1cccc(C(=O)[O-])c1 ZINC000409091223 556951789 /nfs/dbraw/zinc/95/17/89/556951789.db2.gz RTFVLGHDLUWQSN-LUOAPIJWSA-N -1 0 445.397 4.832 40 30 IJEBRM Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)[O-] ZINC000409199229 556998525 /nfs/dbraw/zinc/99/85/25/556998525.db2.gz AEWXHHAYKPTAQJ-UFWORHAWSA-N -1 0 427.092 4.734 40 30 IJEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409277103 557041483 /nfs/dbraw/zinc/04/14/83/557041483.db2.gz ZAQUJKWLEBUBFN-UHFFFAOYSA-N -1 0 426.860 4.594 40 30 IJEBRM C[C@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c2ccccc21 ZINC000409401757 557102240 /nfs/dbraw/zinc/10/22/40/557102240.db2.gz FIRBYGWONPBYEB-QGZVFWFLSA-N -1 0 436.471 4.546 40 30 IJEBRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Cl ZINC000409409973 557103284 /nfs/dbraw/zinc/10/32/84/557103284.db2.gz KIJNVBPWLQJQOH-UHFFFAOYSA-N -1 0 439.924 4.768 40 30 IJEBRM CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939563 557118962 /nfs/dbraw/zinc/11/89/62/557118962.db2.gz HKGDYWHOGREHLN-POJNRUHKSA-N -1 0 449.444 4.787 40 30 IJEBRM CCOc1c(Br)cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1OC ZINC000057622579 557476087 /nfs/dbraw/zinc/47/60/87/557476087.db2.gz KTZPCUPISGSYQD-RGVLZGJSSA-N -1 0 433.331 4.660 40 30 IJEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1)C(=O)[O-] ZINC000059303203 557822156 /nfs/dbraw/zinc/82/21/56/557822156.db2.gz VBXAYTXBHNGJLZ-NUEDXCKTSA-N -1 0 437.304 4.737 40 30 IJEBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000409058991 569286836 /nfs/dbraw/zinc/28/68/36/569286836.db2.gz QDQYTKYHYJWJQS-CYBMUJFWSA-N -1 0 433.555 4.788 40 30 IJEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(Cl)cc1Cl ZINC000409207306 569287163 /nfs/dbraw/zinc/28/71/63/569287163.db2.gz RUOADOAFIVMHBM-WAPJZHGLSA-N -1 0 446.677 4.933 40 30 IJEBRM COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(=O)c1ccc(F)cc1 ZINC000012570195 521993771 /nfs/dbraw/zinc/99/37/71/521993771.db2.gz MWBHUXDVKMRAGZ-BRJLIKDPSA-N -1 0 442.830 4.851 40 30 IJEBRM COc1ccc(N=NC(=C([O-])c2cccc3ccccc32)S(=O)(=O)c2ccccc2)cc1 ZINC000004292666 524381184 /nfs/dbraw/zinc/38/11/84/524381184.db2.gz SIPGBJRNRQJASL-RFBIWTDZSA-N -1 0 444.512 4.931 40 30 IJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533044 555745947 /nfs/dbraw/zinc/74/59/47/555745947.db2.gz JEHQEBIPERDQQN-LBPRGKRZSA-N -1 0 444.196 4.614 40 30 IJEBRM CCn1c(S/C(=C\c2ccccc2OCC#N)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633134 556007550 /nfs/dbraw/zinc/00/75/50/556007550.db2.gz LSNBWXGOGTWTMP-AQTBWJFISA-N -1 0 440.912 4.739 40 30 IJEBRM N#CCn1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc21 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