smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1nnc(-c2ccccc2)s1 ZINC000100640579 136189077 /nfs/dbraw/zinc/18/90/77/136189077.db2.gz VRINWRFAKFROOV-KAMYIIQDSA-N 0 2 391.412 2.784 50 10 GFCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C)c3ccccc23)C1=O ZINC000002292599 136193426 /nfs/dbraw/zinc/19/34/26/136193426.db2.gz VWFRDTYWSMYKIC-RVDMUPIBSA-N 0 2 375.384 2.853 50 10 GFCALN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1 ZINC000018203557 570809810 /nfs/dbraw/zinc/80/98/10/570809810.db2.gz PTTVVXJAQZAOIJ-WJDWOHSUSA-N 0 2 395.415 2.899 50 10 GFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(C)=O ZINC000004813703 204078158 /nfs/dbraw/zinc/07/81/58/204078158.db2.gz OZCNINUCXOEEKI-XNTDXEJSSA-N 0 2 394.383 2.595 50 10 GFCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000001178598 136196287 /nfs/dbraw/zinc/19/62/87/136196287.db2.gz WHRCEVCDNMVLAE-NTUHNPAUSA-N 0 2 383.316 2.816 50 10 GFCALN CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 ZINC000022238491 136203705 /nfs/dbraw/zinc/20/37/05/136203705.db2.gz AFMLJIXFCFOXKE-SFQUDFHCSA-N 0 2 394.383 2.538 50 10 GFCALN COc1ccc(CNC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000100359780 570421451 /nfs/dbraw/zinc/42/14/51/570421451.db2.gz ZKKHXBSTRKXATH-WJDWOHSUSA-N 0 2 385.807 2.605 50 10 GFCALN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C1=O)OCO2 ZINC000014010839 570814390 /nfs/dbraw/zinc/81/43/90/570814390.db2.gz PJNTXURRBATSRY-CHHVJCJISA-N 0 2 394.383 2.707 50 10 GFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002280116 536598472 /nfs/dbraw/zinc/59/84/72/536598472.db2.gz SEJOUFFFEGXVQD-MHWRWJLKSA-N 0 2 380.400 2.987 50 10 GFCALN COc1cc(CCC(=O)NCc2cc([N+](=O)[O-])ccc2O)cc(OC)c1OC ZINC000035267983 570278493 /nfs/dbraw/zinc/27/84/93/570278493.db2.gz MWMWYGQFLOIOLN-UHFFFAOYSA-N 0 2 390.392 2.575 50 10 GFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000004704549 204066463 /nfs/dbraw/zinc/06/64/63/204066463.db2.gz QETCGVWHWVJDKC-MHWRWJLKSA-N 0 2 380.400 2.987 50 10 GFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000013773940 136201428 /nfs/dbraw/zinc/20/14/28/136201428.db2.gz FUCHKFYISZXXFY-DHDCSXOGSA-N 0 2 396.399 2.687 50 10 GFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000000759579 524392877 /nfs/dbraw/zinc/39/28/77/524392877.db2.gz NXHAJRXISFUMEU-XYOKQWHBSA-N 0 2 391.177 2.717 50 10 GFCALN C[C@H]1CC[C@@](C(N)=O)(c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)C1 ZINC000101172632 570281474 /nfs/dbraw/zinc/28/14/74/570281474.db2.gz DMABCDOEBFJPEP-NYHFZMIOSA-N 0 2 377.444 2.889 50 10 GFCALN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1cccnc1 ZINC000100423397 570360013 /nfs/dbraw/zinc/36/00/13/570360013.db2.gz GXWBJYXNJQZZIY-UYRXBGFRSA-N 0 2 380.404 2.742 50 10 GFCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccnc1 ZINC000100423397 570360016 /nfs/dbraw/zinc/36/00/16/570360016.db2.gz GXWBJYXNJQZZIY-UYRXBGFRSA-N 0 2 380.404 2.742 50 10 GFCALN O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000004548115 204051718 /nfs/dbraw/zinc/05/17/18/204051718.db2.gz TUGVKJVFOHWGLV-UVTDQMKNSA-N 0 2 377.468 2.943 50 10 GFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)c1 ZINC000008766842 204289829 /nfs/dbraw/zinc/28/98/29/204289829.db2.gz ROQAODWCWUSFSX-YRNVUSSQSA-N 0 2 387.304 2.712 50 10 GFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(O)c1 ZINC000013371379 551108707 /nfs/dbraw/zinc/10/87/07/551108707.db2.gz SWZOJZOXQKIJOU-NTEUORMPSA-N 0 2 387.189 2.821 50 10 GFCALN COC(=O)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000001176143 570254442 /nfs/dbraw/zinc/25/44/42/570254442.db2.gz WZAZEHVLGZXNHP-GZTJUZNOSA-N 0 2 378.384 2.756 50 10 GFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNc3cccc(C)c3)C2=O)c1 ZINC000017086454 570941863 /nfs/dbraw/zinc/94/18/63/570941863.db2.gz IYSHKOKGAOXYTJ-PTNGSMBKSA-N 0 2 381.388 2.591 50 10 GFCALN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1 ZINC000005447759 204132887 /nfs/dbraw/zinc/13/28/87/204132887.db2.gz UVXSQEMYMDQATO-UHFFFAOYSA-N 0 2 380.426 2.910 50 10 GFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000009015839 204296377 /nfs/dbraw/zinc/29/63/77/204296377.db2.gz QOQRVGDDTBXLLA-BOPFTXTBSA-N 0 2 378.388 2.532 50 10 GFCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc2c(c1)C(=O)NC2=O ZINC000101125073 570815826 /nfs/dbraw/zinc/81/58/26/570815826.db2.gz PPCBRJAMBBVCOY-CXUHLZMHSA-N 0 2 380.791 2.942 50 10 GFCALN Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3cc([N+](=O)[O-])ccc3O)c12 ZINC000032899928 570895643 /nfs/dbraw/zinc/89/56/43/570895643.db2.gz PHQCCDLIBQEPNZ-UHFFFAOYSA-N 0 2 381.392 2.698 50 10 GFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100637640 136189109 /nfs/dbraw/zinc/18/91/09/136189109.db2.gz TVLDJJYDFXJKOT-XFXZXTDPSA-N 0 2 386.751 2.827 50 10 GFCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000101042521 136196000 /nfs/dbraw/zinc/19/60/00/136196000.db2.gz QUMSDLURUWXZQT-ATVHPVEESA-N 0 2 392.390 2.606 50 10 GFCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000001202276 570257577 /nfs/dbraw/zinc/25/75/77/570257577.db2.gz NRRYDXUIYXZVIE-XNTDXEJSSA-N 0 2 384.363 2.899 50 10 GFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000001082209 570751059 /nfs/dbraw/zinc/75/10/59/570751059.db2.gz FPXCAUDIWGMIGL-LFIBNONCSA-N 0 2 396.399 2.769 50 10 GFCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000017056223 570938104 /nfs/dbraw/zinc/93/81/04/570938104.db2.gz LCMQUNGDEIUEDO-RVDMUPIBSA-N 0 2 385.351 2.762 50 10 GFCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc3nsnc32)C1=O ZINC000101026668 136196264 /nfs/dbraw/zinc/19/62/64/136196264.db2.gz ZECVGPYOIWPFNT-PKNBQFBNSA-N 0 2 379.401 2.579 50 10 GFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OC)c1OC ZINC000013765563 136201383 /nfs/dbraw/zinc/20/13/83/136201383.db2.gz RSUKLBPOHBYYOR-ZROIWOOFSA-N 0 2 396.399 2.687 50 10 GFCALN COc1ccc(Cl)cc1NC=C1C(=O)N(c2ccc3nnc(C)n3n2)N=C1C ZINC000049546464 570269039 /nfs/dbraw/zinc/26/90/39/570269039.db2.gz UPEIHWZYBAFXHL-UKTHLTGXSA-N 0 2 397.826 2.813 50 10 GFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc4nsnc43)C2=O)cc1C ZINC000101110715 570814079 /nfs/dbraw/zinc/81/40/79/570814079.db2.gz JXKBIFGIFKOWER-LCYFTJDESA-N 0 2 393.428 2.887 50 10 GFCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1OC(C)C ZINC000004682259 570828959 /nfs/dbraw/zinc/82/89/59/570828959.db2.gz DUJJWHMQTSNPDG-XNTDXEJSSA-N 0 2 381.388 2.544 50 10 GFCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc3nsnc32)C1=O ZINC000017194577 207086976 /nfs/dbraw/zinc/08/69/76/207086976.db2.gz ZECVGPYOIWPFNT-LUAWRHEFSA-N 0 2 379.401 2.579 50 10 GFCALN CC(=O)c1cc(O)ccc1NS(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000095939638 208240501 /nfs/dbraw/zinc/24/05/01/208240501.db2.gz JOEMEHKOAGNQDY-UHFFFAOYSA-N 0 2 375.381 2.720 50 10 GFCALN C[C@@H]1CC[C@@](C(N)=O)(c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)C1 ZINC000101172627 208387827 /nfs/dbraw/zinc/38/78/27/208387827.db2.gz DMABCDOEBFJPEP-QRQCRPRQSA-N 0 2 377.444 2.889 50 10 GFCALN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1cccnc1 ZINC000101833999 208397860 /nfs/dbraw/zinc/39/78/60/208397860.db2.gz GXWBJYXNJQZZIY-CPNJWEJPSA-N 0 2 380.404 2.742 50 10 GFCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccnc1 ZINC000101833999 208397867 /nfs/dbraw/zinc/39/78/67/208397867.db2.gz GXWBJYXNJQZZIY-CPNJWEJPSA-N 0 2 380.404 2.742 50 10 GFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005650167 570679533 /nfs/dbraw/zinc/67/95/33/570679533.db2.gz IOHDSLPSPLYFEA-FMIVXFBMSA-N 0 2 386.751 2.827 50 10 GFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000006898409 570695184 /nfs/dbraw/zinc/69/51/84/570695184.db2.gz MQDHOCZGRHALLW-WJDWOHSUSA-N 0 2 378.388 2.532 50 10 GFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 ZINC000001239259 206370892 /nfs/dbraw/zinc/37/08/92/206370892.db2.gz MNZLBHNRJDGKIG-VGOFMYFVSA-N 0 2 398.371 2.925 50 10 biogenic,in-vitro GFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNN1CCCCC1 ZINC000020024194 207174930 /nfs/dbraw/zinc/17/49/30/207174930.db2.gz WZYAPVMEPMHQGE-RAXLEYEMSA-N 0 2 393.241 2.747 50 10 GFCALN COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 ZINC000002904160 570317815 /nfs/dbraw/zinc/31/78/15/570317815.db2.gz LKLHTCLNSNWQEW-RAXLEYEMSA-N 0 2 394.412 2.884 50 10 GFCALN COc1nccnc1NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1 ZINC000004384950 570725500 /nfs/dbraw/zinc/72/55/00/570725500.db2.gz XMYBEEZKKFOUGQ-UHFFFAOYSA-N 0 2 386.433 2.604 50 10 GFCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc(OC)c1O ZINC000001303110 206371992 /nfs/dbraw/zinc/37/19/92/206371992.db2.gz XRACPSILLKEUDF-XYOKQWHBSA-N 0 2 398.371 2.925 50 10 GFCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000016160768 207072813 /nfs/dbraw/zinc/07/28/13/207072813.db2.gz GFAIRKHZQXCLQC-YBEGLDIGSA-N 0 2 390.852 2.706 50 10 GFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)cc1 ZINC000004513303 570380803 /nfs/dbraw/zinc/38/08/03/570380803.db2.gz CVVSUSPVDSGGER-VBKFSLOCSA-N 0 2 381.388 2.555 50 10 GFCALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000020391511 206297282 /nfs/dbraw/zinc/29/72/82/206297282.db2.gz CJOWFYXKBAOZOK-UHFFFAOYSA-N 0 2 380.444 2.922 50 10 GFCALN COc1ccc(-c2coc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000020391511 206297284 /nfs/dbraw/zinc/29/72/84/206297284.db2.gz CJOWFYXKBAOZOK-UHFFFAOYSA-N 0 2 380.444 2.922 50 10 GFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)cc1 ZINC000000875984 206330477 /nfs/dbraw/zinc/33/04/77/206330477.db2.gz CVVSUSPVDSGGER-FOWTUZBSSA-N 0 2 381.388 2.555 50 10 GFCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(OC)c1 ZINC000001192580 206365291 /nfs/dbraw/zinc/36/52/91/206365291.db2.gz FBUXYRGXRWWIPM-RVDMUPIBSA-N 0 2 396.399 2.687 50 10 GFCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1O ZINC000015723043 207056162 /nfs/dbraw/zinc/05/61/62/207056162.db2.gz SAWFOHQCUJZQMT-JYRVWZFOSA-N 0 2 383.316 2.816 50 10 GFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1Cl ZINC000016488297 221363894 /nfs/dbraw/zinc/36/38/94/221363894.db2.gz OUNFYBONFMCOMT-FMIVXFBMSA-N 0 2 386.751 2.827 50 10 GFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc2nccnc2c1 ZINC000101264235 136189436 /nfs/dbraw/zinc/18/94/36/136189436.db2.gz OGDAWMVWWQJKSX-GXDHUFHOSA-N 0 2 393.790 2.862 50 10 GFCALN CC1=NC(=S)N[C@H](c2cc([N+](=O)[O-])ccc2O)C1C(=O)Oc1ccccc1 ZINC000036184072 570562920 /nfs/dbraw/zinc/56/29/20/570562920.db2.gz LEYWRWBBECATBG-MRXNPFEDSA-N 0 2 385.401 2.699 50 10 GFCALN CC1=C(C(=O)Oc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N1 ZINC000036184072 570562925 /nfs/dbraw/zinc/56/29/25/570562925.db2.gz LEYWRWBBECATBG-MRXNPFEDSA-N 0 2 385.401 2.699 50 10 GFCALN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 ZINC000004677008 570823352 /nfs/dbraw/zinc/82/33/52/570823352.db2.gz GVLHSOJPRPJWMM-GZTJUZNOSA-N 0 2 376.347 2.678 50 10 GFCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000004696818 570842010 /nfs/dbraw/zinc/84/20/10/570842010.db2.gz GMLOHAAXIMFVHH-SDQBBNPISA-N 0 2 387.189 2.639 50 10 GFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)c1 ZINC000017029066 136202250 /nfs/dbraw/zinc/20/22/50/136202250.db2.gz YKKGJGVYVHILBJ-NTUHNPAUSA-N 0 2 396.355 2.939 50 10 GFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000005061426 551096163 /nfs/dbraw/zinc/09/61/63/551096163.db2.gz NXHAJRXISFUMEU-WQLSENKSSA-N 0 2 391.177 2.717 50 10 GFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(OC)c1OC ZINC000001066753 206348822 /nfs/dbraw/zinc/34/88/22/206348822.db2.gz ZHEKFAGMQTXYKB-SDNWHVSQSA-N 0 2 396.399 2.687 50 10 GFCALN COc1ccccc1S(=O)(=O)Nc1nc(-c2cc(C(N)=O)oc2C)cs1 ZINC000089536593 208103698 /nfs/dbraw/zinc/10/36/98/208103698.db2.gz LNBRYYHDPKEBSK-UHFFFAOYSA-N 0 2 393.446 2.620 50 10 GFCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(NC(C)=O)cc1 ZINC000097963974 211372912 /nfs/dbraw/zinc/37/29/12/211372912.db2.gz FJZHIBGMEBXZSJ-AWZKZOKMSA-N 0 2 378.392 2.594 50 10 GFCALN COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)cc2C)cc1 ZINC000004735797 570950350 /nfs/dbraw/zinc/95/03/50/570950350.db2.gz SOLWHNJPKRIEFB-UHFFFAOYSA-N 0 2 392.462 2.779 50 10 GFCALN COc1cc(OC)nc(N=C(C)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)n1 ZINC000100430121 211386698 /nfs/dbraw/zinc/38/66/98/211386698.db2.gz HEOYGEAINHBUFX-YBEGLDIGSA-N 0 2 398.379 2.511 50 10 GFCALN COc1cc(OC)nc(N=C(C)C2C(C)=NN(c3ccc([N+](=O)[O-])cc3)C2=O)n1 ZINC000100430121 211386703 /nfs/dbraw/zinc/38/67/03/211386703.db2.gz HEOYGEAINHBUFX-YBEGLDIGSA-N 0 2 398.379 2.511 50 10 GFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100257880 211384437 /nfs/dbraw/zinc/38/44/37/211384437.db2.gz OCPLRNVMPPRMSM-QGOAFFKASA-N 0 2 384.461 2.655 50 10 GFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000005023699 570424687 /nfs/dbraw/zinc/42/46/87/570424687.db2.gz XHQKFZQAAZTGGO-ATVHPVEESA-N 0 2 394.383 2.538 50 10 GFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000006562964 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HEOYGEAINHBUFX-MHWRWJLKSA-N 0 2 398.379 2.511 50 10 GFCALN COCc1nc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2[nH]1 ZINC000044902950 570982435 /nfs/dbraw/zinc/98/24/35/570982435.db2.gz OTFMVEWEBXFKKO-UHFFFAOYSA-N 0 2 375.435 2.515 50 10 GFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000002368956 209359547 /nfs/dbraw/zinc/35/95/47/209359547.db2.gz FMZSNVKIJSGQQY-VGOFMYFVSA-N 0 2 375.340 2.767 50 10 GFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1OC ZINC000001066965 209295277 /nfs/dbraw/zinc/29/52/77/209295277.db2.gz LOFKCNDPUVIMFL-RVDMUPIBSA-N 0 2 396.399 2.687 50 10 GFCALN CC(C)CCCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000019595268 210274885 /nfs/dbraw/zinc/27/48/85/210274885.db2.gz ZOTMDUYVSYCXFB-UVTDQMKNSA-N 0 2 394.269 2.942 50 10 GFCALN Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nonc43)cc2)n1 ZINC000006502352 570459827 /nfs/dbraw/zinc/45/98/27/570459827.db2.gz JQBDSXVJZXYUOB-UHFFFAOYSA-N 0 2 383.433 2.885 50 10 GFCALN Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000009111426 570549756 /nfs/dbraw/zinc/54/97/56/570549756.db2.gz LEBNIOFSBCYTDH-OVCLIPMQSA-N 0 2 389.367 2.573 50 10 GFCALN CCN(CC)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009186594 570550906 /nfs/dbraw/zinc/55/09/06/570550906.db2.gz QBWZJDXZTUELID-FNORWQNLSA-N 0 2 375.341 2.721 50 10 GFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005900741 570802679 /nfs/dbraw/zinc/80/26/79/570802679.db2.gz TVLDJJYDFXJKOT-FMIVXFBMSA-N 0 2 386.751 2.827 50 10 GFCALN COc1ccc(OC)c(N=N[C@H]2C(=O)N(c3ccccc3)N=C2NC(C)=O)c1 ZINC000102148458 570842166 /nfs/dbraw/zinc/84/21/66/570842166.db2.gz BTOUSRCXBACHDZ-BFQBXFRASA-N 0 2 381.392 2.653 50 10 GFCALN COc1ccc(OC)c(N=Nc2c(NC(C)=O)[nH]n(-c3ccccc3)c2=O)c1 ZINC000102148458 570842170 /nfs/dbraw/zinc/84/21/70/570842170.db2.gz BTOUSRCXBACHDZ-BFQBXFRASA-N 0 2 381.392 2.653 50 10 GFCALN COC(=O)c1cccc(S(=O)(=O)Nc2c(F)c(F)c(O)c(F)c2F)c1 ZINC000089406955 211179599 /nfs/dbraw/zinc/17/95/99/211179599.db2.gz GGIAPRLBCNHYAJ-UHFFFAOYSA-N 0 2 379.287 2.536 50 10 GFCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000004819334 136196732 /nfs/dbraw/zinc/19/67/32/136196732.db2.gz PZJKWYGGAJKWSI-NTUHNPAUSA-N 0 2 381.300 2.830 50 10 GFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1 ZINC000004815031 551094938 /nfs/dbraw/zinc/09/49/38/551094938.db2.gz AYWISJSZQITMBR-XFFZJAGNSA-N 0 2 377.765 2.976 50 10 GFCALN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000012560780 570864587 /nfs/dbraw/zinc/86/45/87/570864587.db2.gz NKBLDYPSPROROV-QGZVFWFLSA-N 0 2 397.387 2.971 50 10 GFCALN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000004026724 570907450 /nfs/dbraw/zinc/90/74/50/570907450.db2.gz TTXWLMKRBQMGGH-SFHVURJKSA-N 0 2 379.412 2.773 50 10 GFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)cc2)C1=O ZINC000005103239 136196687 /nfs/dbraw/zinc/19/66/87/136196687.db2.gz OEOOGFGTJPXQHT-SSZFMOIBSA-N 0 2 379.416 2.818 50 10 GFCALN COc1cccc(N2C(=O)NC(=O)C(=CN3CCCc4ccccc43)C2=O)c1 ZINC000005529839 570627010 /nfs/dbraw/zinc/62/70/10/570627010.db2.gz WYXSJEIBBPRJPS-GHRIWEEISA-N 0 2 377.400 2.615 50 10 GFCALN CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000004358589 570696403 /nfs/dbraw/zinc/69/64/03/570696403.db2.gz KGKVUKZPVLKZBX-XDHOZWIPSA-N 0 2 398.488 2.930 50 10 GFCALN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)o1 ZINC000000876140 212192261 /nfs/dbraw/zinc/19/22/61/212192261.db2.gz RLDLIZZXZODLLL-VBKFSLOCSA-N 0 2 383.404 2.801 50 10 GFCALN COc1ccccc1-c1coc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c1=O ZINC000019682131 212149484 /nfs/dbraw/zinc/14/94/84/212149484.db2.gz BJAMGQQQXIDWLU-UHFFFAOYSA-N 0 2 380.444 2.922 50 10 GFCALN COc1ccccc1-c1coc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c1=O ZINC000019682131 212149487 /nfs/dbraw/zinc/14/94/87/212149487.db2.gz BJAMGQQQXIDWLU-UHFFFAOYSA-N 0 2 380.444 2.922 50 10 GFCALN COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000004819598 536603476 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10 GFCALN CC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000101346769 570820976 /nfs/dbraw/zinc/82/09/76/570820976.db2.gz VLNVQSCPPZVTRG-WQLSENKSSA-N 0 2 396.338 2.622 50 10 GFCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(OC)c1 ZINC000004682260 570828972 /nfs/dbraw/zinc/82/89/72/570828972.db2.gz UZIYBHIKNPOVEA-GZTJUZNOSA-N 0 2 394.431 2.603 50 10 GFCALN CC(Nc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc(F)cc2)C1=O ZINC000013532721 221272117 /nfs/dbraw/zinc/27/21/17/221272117.db2.gz VTGYTOVMLPLDGT-GZTJUZNOSA-N 0 2 388.424 2.582 50 10 GFCALN CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000013532721 221272121 /nfs/dbraw/zinc/27/21/21/221272121.db2.gz VTGYTOVMLPLDGT-GZTJUZNOSA-N 0 2 388.424 2.582 50 10 GFCALN COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)c1 ZINC000013570397 221274937 /nfs/dbraw/zinc/27/49/37/221274937.db2.gz DHDSSTPGSFFDOL-LFIBNONCSA-N 0 2 380.400 2.987 50 10 GFCALN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000014159235 221300824 /nfs/dbraw/zinc/30/08/24/221300824.db2.gz WZDKWWUEDIGIIP-UHFFFAOYSA-N 0 2 376.840 2.515 50 10 GFCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1O ZINC000008994350 535659202 /nfs/dbraw/zinc/65/92/02/535659202.db2.gz NUFDWCDIBRIVOG-GDNBJRDFSA-N 0 2 382.372 2.670 50 10 GFCALN COc1ccc(CNC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002892806 570317285 /nfs/dbraw/zinc/31/72/85/570317285.db2.gz ZCHGAAANPBFJLI-WJDWOHSUSA-N 0 2 385.807 2.605 50 10 GFCALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000005564702 570446281 /nfs/dbraw/zinc/44/62/81/570446281.db2.gz UYPOCOXBZCVZCH-ATVHPVEESA-N 0 2 393.399 2.751 50 10 GFCALN COc1ccc(N=N[C@@H]2C(=O)N(c3ccccc3)N=C2NC(C)=O)c(OC)c1 ZINC000097963972 570893875 /nfs/dbraw/zinc/89/38/75/570893875.db2.gz KWBDIRGVDWYZIQ-SIUCFOQUSA-N 0 2 381.392 2.653 50 10 GFCALN COc1ccc(N=Nc2c(NC(C)=O)[nH]n(-c3ccccc3)c2=O)c(OC)c1 ZINC000097963972 570893876 /nfs/dbraw/zinc/89/38/76/570893876.db2.gz KWBDIRGVDWYZIQ-SIUCFOQUSA-N 0 2 381.392 2.653 50 10 GFCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1OC ZINC000014011106 221296077 /nfs/dbraw/zinc/29/60/77/221296077.db2.gz LKOWKRGNVUVOMH-WJDWOHSUSA-N 0 2 380.400 2.987 50 10 GFCALN CCc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000006830185 570628675 /nfs/dbraw/zinc/62/86/75/570628675.db2.gz KPHQKEPZUIASCH-PDGQHHTCSA-N 0 2 392.415 2.786 50 10 GFCALN COc1ccc(N=N[C@H]2C(=O)N(c3ccccc3)N=C2NC(C)=O)c(OC)c1 ZINC000102148474 570842127 /nfs/dbraw/zinc/84/21/27/570842127.db2.gz KWBDIRGVDWYZIQ-BFQBXFRASA-N 0 2 381.392 2.653 50 10 GFCALN COc1ccc(N=Nc2c(NC(C)=O)[nH]n(-c3ccccc3)c2=O)c(OC)c1 ZINC000102148474 570842128 /nfs/dbraw/zinc/84/21/28/570842128.db2.gz KWBDIRGVDWYZIQ-BFQBXFRASA-N 0 2 381.392 2.653 50 10 GFCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccc(O)c1 ZINC000004893427 220784675 /nfs/dbraw/zinc/78/46/75/220784675.db2.gz IQGTVTJMQZJBBQ-RIYZIHGNSA-N 0 2 387.189 2.821 50 10 GFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000096454152 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