smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1CO2 ZINC000002022166 562924694 /nfs/dbraw/zinc/92/46/94/562924694.db2.gz JCTHPKYFASULAO-QFIPXVFZSA-N -1 0 490.002 4.732 1 0 JJAFRM CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)[O-] ZINC000003942731 562930366 /nfs/dbraw/zinc/93/03/66/562930366.db2.gz PMZZWDLQGMUYFU-DEOSSOPVSA-N -1 0 464.518 4.702 1 0 JJAFRM COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccc(O)cc4)oc3C)cc2)cc1 ZINC000003962737 562931042 /nfs/dbraw/zinc/93/10/42/562931042.db2.gz ZQMBTSKTSPMYIZ-UHFFFAOYSA-N -1 0 493.537 4.667 1 0 JJAFRM [NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)[O-] ZINC000004394185 562933255 /nfs/dbraw/zinc/93/32/55/562933255.db2.gz BCMKQOREHHIJIN-UVMCMRQCSA-N -1 0 457.526 4.676 1 0 JJAFRM CC(C)c1ccc(C(c2ccc(OCC(=O)[O-])cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 ZINC000005812749 562935038 /nfs/dbraw/zinc/93/50/38/562935038.db2.gz WPGAMSWAEGRCJQ-UHFFFAOYSA-N -1 0 490.552 4.709 1 0 JJAFRM CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)nc1c(c2SCC(=O)[O-])CCCC1 ZINC000009611668 562956701 /nfs/dbraw/zinc/95/67/01/562956701.db2.gz KFUYHKWGQLWPHE-UHFFFAOYSA-N -1 0 464.543 4.719 3 0 JJAFRM CNC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000012358135 562959526 /nfs/dbraw/zinc/95/95/26/562959526.db2.gz VYFYRNJPQOUQLH-SANMLTNESA-N -1 0 499.567 4.739 1 0 JJAFRM CC(=O)c1ccc2c(c1)O[C@H](CCOc1ccccc1CC(=O)[O-])C(=O)N2Cc1ccc(Cl)cc1 ZINC000012358475 562959762 /nfs/dbraw/zinc/95/97/62/562959762.db2.gz URIQLFWYZMFNIZ-XMMPIXPASA-N -1 0 493.943 4.933 1 0 JJAFRM O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(F)cc3c2O)cc1 ZINC000013440354 562963032 /nfs/dbraw/zinc/96/30/32/562963032.db2.gz QQSYCHMUJRGOBQ-UHFFFAOYSA-N -1 0 456.470 4.841 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(Cl)cn1 ZINC000013442611 562963663 /nfs/dbraw/zinc/96/36/63/562963663.db2.gz OUCNNZKUFMFQQM-INIZCTEOSA-N -1 0 465.724 4.797 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(c3cccnc3)CC[C@@H](C)C2)C(=O)[O-])cc1 ZINC000013445344 562964040 /nfs/dbraw/zinc/96/40/40/562964040.db2.gz MNCLGSOOWQVRMZ-DHIYETBGSA-N -1 0 458.558 4.627 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cnccc3C)CCCC2)C(=O)[O-])cc1 ZINC000013445304 562964045 /nfs/dbraw/zinc/96/40/45/562964045.db2.gz IJNZJGDRYIHSSV-DEOSSOPVSA-N -1 0 458.558 4.690 1 0 JJAFRM O=C([O-])C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1 ZINC000013470539 562965293 /nfs/dbraw/zinc/96/52/93/562965293.db2.gz ZVEFYLSXTQFRDO-QHHAFSJGSA-N -1 0 459.951 4.599 1 0 JJAFRM CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473409 562966246 /nfs/dbraw/zinc/96/62/46/562966246.db2.gz UAOPWSFFJRKKGG-SANMLTNESA-N -1 0 474.465 4.953 1 0 JJAFRM CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(=O)[O-])cc2Br)ccc1O ZINC000013602399 562978399 /nfs/dbraw/zinc/97/83/99/562978399.db2.gz FZSDMGJUDNAFJB-UHFFFAOYSA-N -1 0 473.117 4.856 1 0 JJAFRM CCCCc1nc(Cl)c(COC)n1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)[O-])cc1 ZINC000013493342 562970232 /nfs/dbraw/zinc/97/02/32/562970232.db2.gz ZJBBPYRTZVGJLP-UHFFFAOYSA-N -1 0 491.997 4.573 1 0 JJAFRM O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)[C@@H]2CC[C@H]1C2 ZINC000013521277 562970946 /nfs/dbraw/zinc/97/09/46/562970946.db2.gz XDIFOHRAOIONRK-JVEHJONSSA-N -1 0 496.629 4.833 1 0 JJAFRM CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)[N-]C2=O)c1 ZINC000013553670 562973445 /nfs/dbraw/zinc/97/34/45/562973445.db2.gz OPQJUFLWHVVYLE-OSHJFMDRSA-N -1 0 467.562 4.813 1 0 JJAFRM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[n-]c2=O)c1 ZINC000013558133 562974194 /nfs/dbraw/zinc/97/41/94/562974194.db2.gz YJTVOCPDLIPFMZ-PSKZRQQASA-N -1 0 487.434 4.965 1 0 JJAFRM O=C([O-])C[C@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000013558493 562974430 /nfs/dbraw/zinc/97/44/30/562974430.db2.gz ZKISXIXLRWGPKA-SVBPBHIXSA-N -1 0 492.660 4.914 1 0 JJAFRM CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl ZINC000013560319 562975325 /nfs/dbraw/zinc/97/53/25/562975325.db2.gz XVUMUXQGASWUED-UHFFFAOYSA-N -1 0 481.983 4.961 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C2CC2)c1Cl ZINC000013560321 562975336 /nfs/dbraw/zinc/97/53/36/562975336.db2.gz YRPFAUGLERVXFY-UHFFFAOYSA-N -1 0 493.994 4.961 1 0 JJAFRM CCN1c2ncc(CCOc3ccc4c(cccc4C(=O)[O-])c3)cc2C(=O)N(C)c2cccnc21 ZINC000013671790 562982539 /nfs/dbraw/zinc/98/25/39/562982539.db2.gz HLOSUWDSRKERIM-UHFFFAOYSA-N -1 0 468.513 4.698 1 0 JJAFRM COc1cc(OC)nc(O[C@@H](C(=O)[O-])C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1 ZINC000013756050 562988646 /nfs/dbraw/zinc/98/86/46/562988646.db2.gz PPUGAGCZTJDLOJ-QHCPKHFHSA-N -1 0 480.561 4.722 1 0 JJAFRM Nc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761665 562990030 /nfs/dbraw/zinc/99/00/30/562990030.db2.gz CDWYOPDREJTKQH-XMMPIXPASA-N -1 0 494.613 4.929 1 0 JJAFRM COc1ccc([C@@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1 ZINC000013824674 562998101 /nfs/dbraw/zinc/99/81/01/562998101.db2.gz IEMSSGCNYIGNPI-QSEAXJEQSA-N -1 0 482.548 4.597 1 0 JJAFRM CCCSc1nnc(C(F)(F)F)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000013825611 562998441 /nfs/dbraw/zinc/99/84/41/562998441.db2.gz KXTLCOJNWDVUML-UHFFFAOYSA-N -1 0 464.469 4.798 1 0 JJAFRM CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1 ZINC000013828081 562998948 /nfs/dbraw/zinc/99/89/48/562998948.db2.gz WFUYLNHWUYWMHN-UHFFFAOYSA-N -1 0 466.545 4.983 1 0 JJAFRM CCCc1nc2cccc(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832525 562999726 /nfs/dbraw/zinc/99/97/26/562999726.db2.gz HYYMNDGKGBSYCF-UHFFFAOYSA-N -1 0 452.474 4.920 1 0 JJAFRM Cc1c(CC(=O)[O-])c2cc(OC(=O)CCC(=O)C(C)C)ccc2n1C(=O)c1ccc(Cl)cc1 ZINC000013862794 563003088 /nfs/dbraw/zinc/00/30/88/563003088.db2.gz QUVLYYZVEMTMNB-UHFFFAOYSA-N -1 0 469.921 4.829 1 0 JJAFRM CC(C)c1nc2cc(C(C)(C)C)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013889356 563004323 /nfs/dbraw/zinc/00/43/23/563004323.db2.gz VYQUZTPRSGOLAH-MMKWGKFASA-N -1 0 469.557 4.556 1 0 JJAFRM CCc1ccc(CCOc2ccc(C[C@@H](CC(=O)N3C[C@@H]4CCCC[C@@H]4C3)C(=O)[O-])cc2)nc1 ZINC000026490025 563028532 /nfs/dbraw/zinc/02/85/32/563028532.db2.gz LXULWGQARLKFMM-VXNXHJTFSA-N -1 0 464.606 4.548 1 0 JJAFRM CSc1cccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)c(C)o2)c1 ZINC000026576901 563030707 /nfs/dbraw/zinc/03/07/07/563030707.db2.gz IMMIUMBBAGRLIC-FQEVSTJZSA-N -1 0 454.573 4.888 1 0 JJAFRM CN(Cc1n[nH]c(=O)[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027640365 563047995 /nfs/dbraw/zinc/04/79/95/563047995.db2.gz IEMQDTNVDLFVMI-QGZVFWFLSA-N -1 0 474.405 4.526 1 0 JJAFRM COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027643831 563048211 /nfs/dbraw/zinc/04/82/11/563048211.db2.gz NEOHGZSHDFLGNS-RDSFPOOSSA-N -1 0 498.535 4.643 1 0 JJAFRM CC[C@@H](C)[C@@H](NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1)C(=O)[O-] ZINC000028221707 563057874 /nfs/dbraw/zinc/05/78/74/563057874.db2.gz IVKDRKXTJBELKP-CJFMBICVSA-N -1 0 480.605 4.792 1 0 JJAFRM COc1ccccc1Sc1ccc(-c2ccnc(N3C[C@H](O)C[C@H]3C(=O)[O-])c2)cc1C(F)(F)F ZINC000028349146 563060956 /nfs/dbraw/zinc/06/09/56/563060956.db2.gz HQRUSYULBHQARY-AEFFLSMTSA-N -1 0 490.503 4.951 1 0 JJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@H]2COc3ccccc3C2)cc1 ZINC000028386823 563063305 /nfs/dbraw/zinc/06/33/05/563063305.db2.gz YSSBWOZPOQDJSI-IBGZPJMESA-N -1 0 455.510 4.895 1 0 JJAFRM O=S(=O)([N-]N1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@H]1O)c1ccc(Cl)cc1 ZINC000028568980 563070198 /nfs/dbraw/zinc/07/01/98/563070198.db2.gz XBEDYLSMHDJNSC-CKNOQMABSA-N -1 0 481.835 4.533 1 0 JJAFRM COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCn1c2ccccc2c2ccccc21 ZINC000028706630 563075574 /nfs/dbraw/zinc/07/55/74/563075574.db2.gz IGGXBDWNONCXSJ-VWLOTQADSA-N -1 0 471.513 4.595 1 0 JJAFRM O=C([O-])CCc1c(-c2ccccc2)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028771914 563079296 /nfs/dbraw/zinc/07/92/96/563079296.db2.gz DHJAJZNQFIOXJY-FQEVSTJZSA-N -1 0 469.990 4.860 1 0 JJAFRM C[C@H](O)c1cc(S(C)(=O)=O)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821736 563080767 /nfs/dbraw/zinc/08/07/67/563080767.db2.gz WYSFYSZKCNDVLL-QDUSTFBWSA-N -1 0 460.979 4.775 1 0 JJAFRM O=C([O-])c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)s2)cc1 ZINC000028864102 563083544 /nfs/dbraw/zinc/08/35/44/563083544.db2.gz BZPZQNPVPBQURJ-UHFFFAOYSA-N -1 0 451.533 4.704 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000028978776 563090328 /nfs/dbraw/zinc/09/03/28/563090328.db2.gz PMKNVYUBESXINP-QHCPKHFHSA-N -1 0 498.410 4.746 1 0 JJAFRM COc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)[O-])cc1 ZINC000029405040 563102819 /nfs/dbraw/zinc/10/28/19/563102819.db2.gz ZPPACGFSKWYHEM-UHFFFAOYSA-N -1 0 482.533 4.655 1 0 JJAFRM CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2 ZINC000029412422 563103372 /nfs/dbraw/zinc/10/33/72/563103372.db2.gz LPFPHQWYGNLZEY-QFIPXVFZSA-N -1 0 458.551 4.932 1 0 JJAFRM CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)C[C@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029486803 563105583 /nfs/dbraw/zinc/10/55/83/563105583.db2.gz SZGUXBIULYHVRY-RUZDIDTESA-N -1 0 484.545 4.766 1 0 JJAFRM CCc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)[O-])c(=O)n2Cc1ccccc1OC ZINC000029553490 563106512 /nfs/dbraw/zinc/10/65/12/563106512.db2.gz ITGNQPBOEOUOFL-UHFFFAOYSA-N -1 0 457.482 4.715 1 0 JJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)OC(C)C)c1 ZINC000034717766 563114798 /nfs/dbraw/zinc/11/47/98/563114798.db2.gz QDTHAXJGRDPCSZ-UHFFFAOYSA-N -1 0 466.534 4.923 1 0 JJAFRM CCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)[O-] ZINC000034717693 563114804 /nfs/dbraw/zinc/11/48/04/563114804.db2.gz PMZZWDLQGMUYFU-XMMPIXPASA-N -1 0 464.518 4.702 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 ZINC000034801744 563115661 /nfs/dbraw/zinc/11/56/61/563115661.db2.gz LJNWPYWHBAYDNO-KJOQGJGQSA-N -1 0 494.613 4.765 1 0 JJAFRM CC(C)C[C@H](NC(=O)c1cnn2c1ncc(-c1ccc(F)cc1)c2C1CCCCC1)C(=O)[O-] ZINC000034820226 563116605 /nfs/dbraw/zinc/11/66/05/563116605.db2.gz OIBFKVIPSHZNFL-NRFANRHFSA-N -1 0 452.530 4.812 1 0 JJAFRM Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c(C#N)c1 ZINC000036242300 563124807 /nfs/dbraw/zinc/12/48/07/563124807.db2.gz ZFOIWGFSCMNLFS-QDDLIYIQSA-N -1 0 450.535 4.961 1 0 JJAFRM Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000036387296 563129155 /nfs/dbraw/zinc/12/91/55/563129155.db2.gz HSDBXJUEYATRLA-DHLKQENFSA-N -1 0 477.538 4.612 3 0 JJAFRM COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC000036410905 563129924 /nfs/dbraw/zinc/12/99/24/563129924.db2.gz ONHAZCJPHPIFHW-ZDUSSCGKSA-N -1 0 458.417 4.516 1 0 in-vivo JJAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OCCCN1C(=O)Cc2cc(C(=O)[O-])ccc21 ZINC000038157664 563132868 /nfs/dbraw/zinc/13/28/68/563132868.db2.gz JBHHUSIDAMWIJB-UHFFFAOYSA-N -1 0 462.424 4.856 1 0 JJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)[O-] ZINC000040394454 563138801 /nfs/dbraw/zinc/13/88/01/563138801.db2.gz HUFYFZIOIOJSHB-AREMUKBSSA-N -1 0 490.581 4.868 1 0 JJAFRM Cc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(C)c1 ZINC000040403887 563139830 /nfs/dbraw/zinc/13/98/30/563139830.db2.gz YJVWIBORNAOHFW-IERDGZPVSA-N -1 0 473.545 4.782 1 0 JJAFRM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000040585200 563146748 /nfs/dbraw/zinc/14/67/48/563146748.db2.gz AAQXSPFJCWABRL-UHFFFAOYSA-N -1 0 479.341 4.769 1 0 JJAFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040937264 563158220 /nfs/dbraw/zinc/15/82/20/563158220.db2.gz FKOCDRJNIKLFEZ-DMNIIZFISA-N -1 0 474.682 4.929 1 0 JJAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)[O-] ZINC000043009395 563163907 /nfs/dbraw/zinc/16/39/07/563163907.db2.gz FZRFPHHANFQJGM-NRFANRHFSA-N -1 0 489.619 4.506 1 0 JJAFRM CS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043076998 563166677 /nfs/dbraw/zinc/16/66/77/563166677.db2.gz PBODNFSXTGVHIU-UHFFFAOYSA-N -1 0 489.475 4.949 1 0 JJAFRM O=C([O-])c1cc2c3ccccc3n(Cc3ccccc3)c2c(CC[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])n1 ZINC000045286960 563184115 /nfs/dbraw/zinc/18/41/15/563184115.db2.gz XIPHSNOIZMTSQH-VWLOTQADSA-N -1 0 493.563 4.764 1 0 JJAFRM CN(C)c1cccc2c1cccc2S(=O)(=O)n1c2ccccc2c2ccc(OCC(=O)[O-])cc21 ZINC000049021278 563197707 /nfs/dbraw/zinc/19/77/07/563197707.db2.gz YCQSFWKWOPQDGY-UHFFFAOYSA-N -1 0 474.538 4.714 1 0 JJAFRM COc1cc(/C=C2\SC(=O)N(Cc3ccccn3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053298290 563205742 /nfs/dbraw/zinc/20/57/42/563205742.db2.gz REHKZKYAGTUIFU-XKZIYDEJSA-N -1 0 476.510 4.604 1 0 JJAFRM CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CC(C)(C)C(=O)[O-])c2)n1 ZINC000058511852 563206852 /nfs/dbraw/zinc/20/68/52/563206852.db2.gz LQBSCVYBVBGTPL-UHFFFAOYSA-N -1 0 491.592 4.931 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 ZINC000026146053 581097370 /nfs/dbraw/zinc/09/73/70/581097370.db2.gz LJNWPYWHBAYDNO-WHSBFGAESA-N -1 0 494.613 4.765 1 0 JJAFRM O=C([O-])CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1 ZINC000003780013 562927839 /nfs/dbraw/zinc/92/78/39/562927839.db2.gz OKFKXUMMUSRABT-QFIPXVFZSA-N -1 0 453.583 4.625 1 0 JJAFRM O=C([O-])CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 ZINC000003786593 562928040 /nfs/dbraw/zinc/92/80/40/562928040.db2.gz ISMHAZMNDUAHLK-SFHVURJKSA-N -1 0 453.004 4.688 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2 ZINC000003790709 562928121 /nfs/dbraw/zinc/92/81/21/562928121.db2.gz QTZKOUSSPHZWGR-AIIPKAINSA-N -1 0 481.595 4.690 1 0 JJAFRM Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)[O-])cc3)nc21 ZINC000003815308 562928814 /nfs/dbraw/zinc/92/88/14/562928814.db2.gz AMKNQROTNAOJQE-UHFFFAOYSA-N -1 0 455.301 4.673 1 0 JJAFRM COc1cccc([C@H]2O[C@H](CC(=O)[O-])C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC ZINC000003813264 562928839 /nfs/dbraw/zinc/92/88/39/562928839.db2.gz KNWJPGLBKMPTEW-TZIWHRDSSA-N -1 0 461.942 4.699 1 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O ZINC000012358439 562959690 /nfs/dbraw/zinc/95/96/90/562959690.db2.gz JPVUOVNBLFZWJE-QHCPKHFHSA-N -1 0 451.906 4.730 1 0 JJAFRM CC(=O)c1ccc2c(c1)O[C@@H](CCOc1ccccc1CC(=O)[O-])C(=O)N2Cc1ccc(Cl)cc1 ZINC000012358476 562959719 /nfs/dbraw/zinc/95/97/19/562959719.db2.gz URIQLFWYZMFNIZ-DEOSSOPVSA-N -1 0 493.943 4.933 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc3ccccc32)NC(=O)N1CCCC(=O)[O-] ZINC000013125847 562961477 /nfs/dbraw/zinc/96/14/77/562961477.db2.gz NBMZNHLLTULRDJ-VWLOTQADSA-N -1 0 458.514 4.788 3 0 JJAFRM CC[C@H](C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)C(=O)[O-])c1ccccc1 ZINC000013443104 562963773 /nfs/dbraw/zinc/96/37/73/562963773.db2.gz XXJGCBGBDMLAMQ-NVQXNPDNSA-N -1 0 481.552 4.793 1 0 JJAFRM CC[C@@H](C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)C(=O)[O-])c1ccccc1 ZINC000013443101 562963784 /nfs/dbraw/zinc/96/37/84/562963784.db2.gz XXJGCBGBDMLAMQ-GJZUVCINSA-N -1 0 481.552 4.793 1 0 JJAFRM CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)Oc3ccc(OC)cc3)C(=O)[O-])cc2)c1 ZINC000013488333 562968257 /nfs/dbraw/zinc/96/82/57/562968257.db2.gz MYZJETINDGSGDB-DEOSSOPVSA-N -1 0 491.544 4.678 1 0 JJAFRM C/C(=C\Cn1oc(=O)[n-]c1=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 ZINC000013558124 562974200 /nfs/dbraw/zinc/97/42/00/562974200.db2.gz FVSXNRBACMJALL-SDNWHVSQSA-N -1 0 487.434 4.794 1 0 JJAFRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559249 562974776 /nfs/dbraw/zinc/97/47/76/562974776.db2.gz ZUOBXCIPMDWWFZ-FQEVSTJZSA-N -1 0 474.369 4.895 1 0 JJAFRM CN1CCN(C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)CC1 ZINC000013646620 562980778 /nfs/dbraw/zinc/98/07/78/562980778.db2.gz ZFMAYNXSMHGXFT-UHFFFAOYSA-N -1 0 459.590 4.828 1 0 JJAFRM O=C(N(CCc1ccccc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)N1CCOCC1 ZINC000013682634 562984281 /nfs/dbraw/zinc/98/42/81/562984281.db2.gz RYZQCXZUKJQLBT-UHFFFAOYSA-N -1 0 476.417 4.500 1 0 JJAFRM O=C([O-])CCC/C=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013733159 562985557 /nfs/dbraw/zinc/98/55/57/562985557.db2.gz IEZMFLQSTWTPEP-LIMNOBDPSA-N -1 0 470.978 4.900 1 0 JJAFRM Cc1cc(C)nc(O[C@H](C(=O)[O-])C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1 ZINC000013799609 562993815 /nfs/dbraw/zinc/99/38/15/562993815.db2.gz VWXMUZZYWKEWJY-AREMUKBSSA-N -1 0 484.552 4.834 1 0 JJAFRM COc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000013817677 562996861 /nfs/dbraw/zinc/99/68/61/562996861.db2.gz GMXFUNCMCRRVSE-IBGZPJMESA-N -1 0 487.339 4.680 1 0 JJAFRM CCCCc1nnc(-c2cccnc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000013825595 562998402 /nfs/dbraw/zinc/99/84/02/562998402.db2.gz BKZNPZYVHZVKFX-UHFFFAOYSA-N -1 0 455.518 4.682 1 0 JJAFRM CCCCc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828060 562998907 /nfs/dbraw/zinc/99/89/07/562998907.db2.gz SHEKOSPDZMKNMK-UHFFFAOYSA-N -1 0 452.518 4.973 1 0 JJAFRM CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832795 563000045 /nfs/dbraw/zinc/00/00/45/563000045.db2.gz AVAOZIOTPYKTPP-UHFFFAOYSA-N -1 0 457.538 4.527 1 0 JJAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(SC)ncc1C(=O)[O-] ZINC000013832803 563000072 /nfs/dbraw/zinc/00/00/72/563000072.db2.gz LWPYHSQKUSUJAT-UHFFFAOYSA-N -1 0 475.578 4.551 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccc(Cl)cc1)CCC2 ZINC000013834000 563000708 /nfs/dbraw/zinc/00/07/08/563000708.db2.gz JUBBDBNKYZUIMU-LGGSQGEXSA-N -1 0 498.982 4.927 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccccc1Cl)CCC2 ZINC000013833998 563000730 /nfs/dbraw/zinc/00/07/30/563000730.db2.gz GCJYXMHGXUDKEX-TYQBNQBQSA-N -1 0 498.982 4.927 1 0 JJAFRM CS(=O)(=O)[C@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834154 563000837 /nfs/dbraw/zinc/00/08/37/563000837.db2.gz BZVCOBUTWNNQOW-JOCHJYFZSA-N -1 0 477.538 4.800 1 0 JJAFRM O=C(C1=C2C(=C([O-])N(c3ccc(Cl)c(Cl)c3)C2O)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000013915974 563004641 /nfs/dbraw/zinc/00/46/41/563004641.db2.gz WMWJWVVDNQAKMI-LRSLUSHPSA-N -1 0 465.336 4.695 1 0 JJAFRM CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000017224239 563013955 /nfs/dbraw/zinc/01/39/55/563013955.db2.gz CYIRYOABMSXHDK-HNNXBMFYSA-N -1 0 451.403 4.522 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 ZINC000026146060 563022245 /nfs/dbraw/zinc/02/22/45/563022245.db2.gz LJNWPYWHBAYDNO-SYVJQLTCSA-N -1 0 494.613 4.765 1 0 JJAFRM CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)[O-] ZINC000026469436 563027913 /nfs/dbraw/zinc/02/79/13/563027913.db2.gz JGVVJDWQQMDOFB-SFHVURJKSA-N -1 0 466.412 4.635 1 0 JJAFRM CCc1ccc(CCOc2ccc(/C=C(\CC(=O)N3C[C@@H]4CCCC[C@@H]4C3)C(=O)[O-])cc2)nc1 ZINC000026502199 563029147 /nfs/dbraw/zinc/02/91/47/563029147.db2.gz AZZQTBHFXLMUNF-HEEIEUBCSA-N -1 0 462.590 4.772 1 0 JJAFRM O=C(COc1ccc(SCCCCC(=O)N2CCCCC2)cc1)COc1ccc(C(=O)[O-])cc1 ZINC000027190558 563040967 /nfs/dbraw/zinc/04/09/67/563040967.db2.gz NYMTVDAZCOJMEP-UHFFFAOYSA-N -1 0 485.602 4.687 1 0 JJAFRM CCCCC[C@H]1CCC[C@H](Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)[O-])cccn23)C1 ZINC000027198653 563041264 /nfs/dbraw/zinc/04/12/64/563041264.db2.gz QOJNNCCYNBNWIG-ROUUACIJSA-N -1 0 456.583 4.562 1 0 JJAFRM CCCc1c(OC[C@H](O)COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)ccc(Cl)c1Cl ZINC000027201707 563041420 /nfs/dbraw/zinc/04/14/20/563041420.db2.gz KFZLOMSRDLLOCK-AUUYWEPGSA-N -1 0 484.401 4.659 1 0 JJAFRM CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027425128 563043848 /nfs/dbraw/zinc/04/38/48/563043848.db2.gz WBOOERRGGVUMFH-LVXARBLLSA-N -1 0 483.586 4.594 1 0 JJAFRM CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1cccc(C)c1)C(=O)[O-] ZINC000027428878 563044105 /nfs/dbraw/zinc/04/41/05/563044105.db2.gz WIMKUMQZGRXRCD-QHCPKHFHSA-N -1 0 450.560 4.572 1 0 JJAFRM CN(Cc1nnn[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027638139 563047924 /nfs/dbraw/zinc/04/79/24/563047924.db2.gz HKEDNGJQBGWNSF-QGZVFWFLSA-N -1 0 459.394 4.627 1 0 JJAFRM COc1ccc(-c2c3oc4cc(N)ccc4c3n(Cc3ccccc3OC)c(=O)c2C(=O)[O-])cc1 ZINC000027703985 563049412 /nfs/dbraw/zinc/04/94/12/563049412.db2.gz WKICNJHLMCLEFW-UHFFFAOYSA-N -1 0 470.481 4.761 1 0 JJAFRM COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027755535 563051323 /nfs/dbraw/zinc/05/13/23/563051323.db2.gz BLQRRTMBZPZHCY-DIIDKFKSSA-N -1 0 469.534 4.567 1 0 JJAFRM Cc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c([O-])cc(=O)oc4c3)nc(N)c12 ZINC000027900260 563053241 /nfs/dbraw/zinc/05/32/41/563053241.db2.gz WKLJHJJVDWMYQR-UHFFFAOYSA-N -1 0 470.272 4.617 1 0 JJAFRM Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CC(C)C)C(=O)[O-])CCCC3)cc2)c1 ZINC000028220048 563057824 /nfs/dbraw/zinc/05/78/24/563057824.db2.gz DKGDPAADAXVLJS-XMMPIXPASA-N -1 0 480.605 4.792 1 0 JJAFRM O=C([O-])Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CC[C@H](c1ccccc1)C2 ZINC000028344947 563060749 /nfs/dbraw/zinc/06/07/49/563060749.db2.gz JVCSHQZQQLERFB-SFHVURJKSA-N -1 0 478.545 4.938 1 0 JJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1 ZINC000028373182 563062527 /nfs/dbraw/zinc/06/25/27/563062527.db2.gz XECAIYOLUPUKEJ-JOCHJYFZSA-N -1 0 470.525 4.542 1 0 JJAFRM CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2ccccc2C(=O)[O-])c1=O ZINC000028569620 563070488 /nfs/dbraw/zinc/07/04/88/563070488.db2.gz JDGHYRMGWWQEDW-UHFFFAOYSA-N -1 0 468.557 4.994 1 0 JJAFRM COCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704665 563075242 /nfs/dbraw/zinc/07/52/42/563075242.db2.gz CKSQBKBDETUZLE-KRWDZBQOSA-N -1 0 460.470 4.637 1 0 JJAFRM CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(C)ccc2C(=O)[O-])cc1 ZINC000028762091 563078299 /nfs/dbraw/zinc/07/82/99/563078299.db2.gz HGFHZBQBTJEYTJ-UHFFFAOYSA-N -1 0 497.979 4.902 1 0 JJAFRM O=C(C1=C2C(=C([O-])N(c3ccc(Cl)c(Cl)c3)C2O)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000028763469 563078344 /nfs/dbraw/zinc/07/83/44/563078344.db2.gz WMWJWVVDNQAKMI-CBPXPLCBSA-N -1 0 465.336 4.695 1 0 JJAFRM CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC[C@H]1CC(=O)[O-] ZINC000029055328 563093589 /nfs/dbraw/zinc/09/35/89/563093589.db2.gz GDGULCNTKQOZMO-AWEZNQCLSA-N -1 0 477.941 4.811 1 0 JJAFRM Cc1cc(O)ccc1-c1cccc([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)[O-])c1 ZINC000029399885 563102478 /nfs/dbraw/zinc/10/24/78/563102478.db2.gz PCQGOQYGBFLPRJ-KNGGGYBDSA-N -1 0 451.563 4.983 1 0 JJAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cc(C(=O)[O-])ccc21 ZINC000029473952 563104833 /nfs/dbraw/zinc/10/48/33/563104833.db2.gz OFMLYZSJBDGDBU-UHFFFAOYSA-N -1 0 479.544 4.982 1 0 JJAFRM CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)C[C@@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029486806 563105592 /nfs/dbraw/zinc/10/55/92/563105592.db2.gz SZGUXBIULYHVRY-VWLOTQADSA-N -1 0 484.545 4.766 1 0 JJAFRM CCCc1c(OCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029488007 563105692 /nfs/dbraw/zinc/10/56/92/563105692.db2.gz SIBZHNMCNGRGOD-QHCPKHFHSA-N -1 0 484.545 4.766 1 0 JJAFRM CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)[O-])cc4o3)CC2)cc(OCC)c1F ZINC000034963972 563117717 /nfs/dbraw/zinc/11/77/17/563117717.db2.gz GPUPSEARQVSUKB-UHFFFAOYSA-N -1 0 457.502 4.539 1 0 JJAFRM Cc1ccc(S(=O)(=O)N2[C@H](c3ccc4c(c3)OCO4)CC=C(C(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000036387336 563129240 /nfs/dbraw/zinc/12/92/40/563129240.db2.gz IIIRXRLLJHRPEL-DHLKQENFSA-N -1 0 495.528 4.751 3 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCC[C@@H]1CC(=O)[O-] ZINC000038578037 563135139 /nfs/dbraw/zinc/13/51/39/563135139.db2.gz XYLHWYSIVHTCSV-GFCCVEGCSA-N -1 0 495.420 4.706 1 0 JJAFRM COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])nn1-c1cccc2ccccc21 ZINC000040392868 563138147 /nfs/dbraw/zinc/13/81/47/563138147.db2.gz PMSJEZWREOBURO-NRFANRHFSA-N -1 0 487.556 4.939 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)[O-] ZINC000040393734 563138564 /nfs/dbraw/zinc/13/85/64/563138564.db2.gz QWVAVDLPTMWMGV-UHFFFAOYSA-N -1 0 463.578 4.865 1 0 JJAFRM O=C([O-])CCCSc1nc2cc(Cl)cnc2n1Cc1ccc(Br)cc1F ZINC000040506123 563145034 /nfs/dbraw/zinc/14/50/34/563145034.db2.gz WTYYEEQLHAFXBL-UHFFFAOYSA-N -1 0 458.740 4.992 1 0 JJAFRM Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2Cc2ccccc2)c([S-])cc1Cl ZINC000040867273 563151297 /nfs/dbraw/zinc/15/12/97/563151297.db2.gz KXBLDOASQRKYMG-UHFFFAOYSA-N -1 0 478.020 4.558 1 0 JJAFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000042877175 563163104 /nfs/dbraw/zinc/16/31/04/563163104.db2.gz WDMZJJWHBHUUCS-DPBPPFMOSA-N -1 0 474.682 4.787 1 0 JJAFRM Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)[O-] ZINC000043206326 563168751 /nfs/dbraw/zinc/16/87/51/563168751.db2.gz VMTOVYLJSNNHHR-UHFFFAOYSA-N -1 0 472.925 4.645 1 0 JJAFRM CCc1cc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1 ZINC000045350109 563191659 /nfs/dbraw/zinc/19/16/59/563191659.db2.gz NUXUEZJTLCTLKE-UHFFFAOYSA-N -1 0 466.382 4.645 1 0 JJAFRM O=C([O-])c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F ZINC000049035566 563198781 /nfs/dbraw/zinc/19/87/81/563198781.db2.gz JBVMQZCGULWRJH-UHFFFAOYSA-N -1 0 451.878 4.708 1 0 JJAFRM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)OC1O)COS(=O)(=O)[O-] ZINC000058594471 563208357 /nfs/dbraw/zinc/20/83/57/563208357.db2.gz UTGHYWBAVNHHJG-HPEYYLKWSA-N -1 0 484.655 4.973 1 0 JJAFRM C[C@H](OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)[O-])cc1)c1ccccc1Cl ZINC000028903599 541108534 /nfs/dbraw/zinc/10/85/34/541108534.db2.gz BLCOTOQYDQOJFM-AWEZNQCLSA-N -1 0 492.937 4.694 1 0 JJAFRM CC1=C[C@H]2[C@H](O)[C@@H](C)CC[C@@H]2[C@@]2(C)C(=O)O[C@H](C)CCC/C=C(\C(=O)[O-])[C@H](O)[C@@H](C)/C=C/C=C/[C@@H]12 ZINC000014113500 560221057 /nfs/dbraw/zinc/22/10/57/560221057.db2.gz LWPAZPOZBPFAAE-WSQSGNSCSA-N -1 0 486.649 4.828 1 0 in-vitro JJAFRM CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000603607 562918605 /nfs/dbraw/zinc/91/86/05/562918605.db2.gz WGCKAKYVIFHPSA-UHFFFAOYSA-N -1 0 456.531 4.742 1 0 JJAFRM CCNC(=O)NCc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1 ZINC000001486258 562920156 /nfs/dbraw/zinc/92/01/56/562920156.db2.gz VPSWTVZZYGIPIQ-BQYQJAHWSA-N -1 0 475.332 4.644 1 0 JJAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(C(=O)[O-])cc21 ZINC000001537675 562920702 /nfs/dbraw/zinc/92/07/02/562920702.db2.gz JSVVZQNVVSDWJW-UHFFFAOYSA-N -1 0 479.544 4.982 1 0 JJAFRM CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)[N-]C2=O)c1 ZINC000003972024 562931218 /nfs/dbraw/zinc/93/12/18/562931218.db2.gz IWNZFRIMIJVODM-DEOSSOPVSA-N -1 0 453.535 4.689 1 0 JJAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)[O-] ZINC000003988989 562931716 /nfs/dbraw/zinc/93/17/16/562931716.db2.gz BDUNTQFLEJTVNU-QHCPKHFHSA-N -1 0 461.558 4.900 1 0 JJAFRM O=C([O-])Cc1cccc(OCC[C@@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000012358441 562959665 /nfs/dbraw/zinc/95/96/65/562959665.db2.gz MBDFAHJHFPIDJD-QHCPKHFHSA-N -1 0 451.906 4.730 1 0 JJAFRM COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2ccc(C(=O)N3CCCC3)cc2)C(=O)[O-])cc1 ZINC000013439259 562962735 /nfs/dbraw/zinc/96/27/35/562962735.db2.gz QSIIGWQGDUQSFE-HSZRJFAPSA-N -1 0 474.557 4.715 1 0 JJAFRM Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1 ZINC000013442544 562963667 /nfs/dbraw/zinc/96/36/67/562963667.db2.gz LRRULOJXKPVOCF-UHFFFAOYSA-N -1 0 477.565 4.756 1 0 JJAFRM O=C([O-])[C@@H]1Cc2c(ncn2Cc2cccc(Cl)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446883 562964334 /nfs/dbraw/zinc/96/43/34/562964334.db2.gz MLBHKWAAOZTORG-VWLOTQADSA-N -1 0 485.971 4.755 1 0 JJAFRM O=C([O-])c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1 ZINC000013452757 562964819 /nfs/dbraw/zinc/96/48/19/562964819.db2.gz KMJUTRJETTWGGS-UHFFFAOYSA-N -1 0 453.527 4.927 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cccn2)c1C ZINC000013492881 562970046 /nfs/dbraw/zinc/97/00/46/562970046.db2.gz ZJLHLNFPEQWJRL-UHFFFAOYSA-N -1 0 475.530 4.659 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccnc2)c1C ZINC000013492882 562970081 /nfs/dbraw/zinc/97/00/81/562970081.db2.gz KAIWKTKPOCNWMM-UHFFFAOYSA-N -1 0 475.530 4.659 1 0 JJAFRM C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)[O-])cc2)c1)c1cccc2ccccc21 ZINC000013532006 562972307 /nfs/dbraw/zinc/97/23/07/562972307.db2.gz WXZOENCFCHYRBZ-GOSISDBHSA-N -1 0 473.550 4.856 1 0 JJAFRM O=C([O-])CNC(=O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1 ZINC000013534771 562972607 /nfs/dbraw/zinc/97/26/07/562972607.db2.gz QHOSDKDHULDMOD-UHFFFAOYSA-N -1 0 467.312 4.723 1 0 JJAFRM C/C(=C\Cn1oc(=O)[n-]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013558168 562974242 /nfs/dbraw/zinc/97/42/42/562974242.db2.gz SXVQTFJOJPTOJT-LFYBBSHMSA-N -1 0 474.357 4.850 1 0 JJAFRM O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(-c3ccccc3)cc2)[C@H](O)C[C@@H]1O ZINC000013602269 562978410 /nfs/dbraw/zinc/97/84/10/562978410.db2.gz DPKDZVLZODZENV-YQEFVZDXSA-N -1 0 464.602 4.762 1 0 JJAFRM CCN1c2ncc(CCOc3ccc(C(=O)[O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21 ZINC000013671786 562982540 /nfs/dbraw/zinc/98/25/40/562982540.db2.gz HVGMCKJBWSKKBM-UHFFFAOYSA-N -1 0 468.513 4.698 1 0 JJAFRM COc1ccc2c([O-])c([C@@H](c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1 ZINC000013756550 562988698 /nfs/dbraw/zinc/98/86/98/562988698.db2.gz JPNYRBVKJYFOBV-HSZRJFAPSA-N -1 0 495.528 4.989 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cn1cc(CCC(=O)[O-])c2cc(OCc3ccccc3)ccc21 ZINC000013758665 562988993 /nfs/dbraw/zinc/98/89/93/562988993.db2.gz ZHXMSWBIBLYPKE-UHFFFAOYSA-N -1 0 470.569 4.939 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cn1cc(CC(=O)[O-])c2cc(OCc3ccccc3)ccc21 ZINC000013758667 562989009 /nfs/dbraw/zinc/98/90/09/562989009.db2.gz ZOTJAVXQUIZQEQ-UHFFFAOYSA-N -1 0 456.542 4.549 1 0 JJAFRM O=C([O-])c1ccc(CCNC(=O)[C@@H]2CCc3ccc(OCc4ccc5ccccc5n4)cc3O2)cc1 ZINC000013804827 562994991 /nfs/dbraw/zinc/99/49/91/562994991.db2.gz PWNUXYDNWCWJTG-SANMLTNESA-N -1 0 482.536 4.565 1 0 JJAFRM CNc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000013817681 562996859 /nfs/dbraw/zinc/99/68/59/562996859.db2.gz ZGYCZJOVIVTQCL-FQEVSTJZSA-N -1 0 486.355 4.713 1 0 JJAFRM CCCCc1nc(CO)c(Cl)n1Cc1cc(OC)c(-c2ccccc2C(=O)[O-])c(OC)c1 ZINC000013823406 562998023 /nfs/dbraw/zinc/99/80/23/562998023.db2.gz LYFIHYMZPWVIAH-UHFFFAOYSA-N -1 0 458.942 4.802 1 0 JJAFRM Cc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1 ZINC000013833939 563000625 /nfs/dbraw/zinc/00/06/25/563000625.db2.gz HQPXQLIRVAMCMS-WOJBJXKFSA-N -1 0 494.485 4.969 1 0 JJAFRM CC(C)c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013833957 563000752 /nfs/dbraw/zinc/00/07/52/563000752.db2.gz TVIKMEWXHYDWEQ-LKWCPCFXSA-N -1 0 456.489 4.676 1 0 in-vitro JJAFRM Cc1ccc(C[C@H]2CCCc3c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n(-c4ccc(F)cc4)nc32)cc1 ZINC000013834011 563000806 /nfs/dbraw/zinc/00/08/06/563000806.db2.gz QCQWYTORWOYABP-ZBEUAWRESA-N -1 0 478.564 4.582 1 0 JJAFRM CNC(=O)[C@@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834143 563000822 /nfs/dbraw/zinc/00/08/22/563000822.db2.gz FDHJOMMOPIZMFT-JOCHJYFZSA-N -1 0 456.498 4.544 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@@H](Cn1cc([C@H](c3ccccc3)c3cccnc3)cn1)C2 ZINC000013902555 563004346 /nfs/dbraw/zinc/00/43/46/563004346.db2.gz BGIILQPESRXMGT-PIIWDFAUSA-N -1 0 453.542 4.727 1 0 JJAFRM O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1 ZINC000013975810 563004912 /nfs/dbraw/zinc/00/49/12/563004912.db2.gz BZPNVJGCQPADST-HSZRJFAPSA-N -1 0 486.616 4.808 1 0 JJAFRM COc1cc(O)c(-c2oc3c(CC=C(C)C)c([O-])cc(O)c3c(=O)c2[C@H](O)C=C(C)C)cc1O ZINC000014641706 563006086 /nfs/dbraw/zinc/00/60/86/563006086.db2.gz KAWAJORUQDJNLV-LJQANCHMSA-N -1 0 468.502 4.799 1 0 JJAFRM COc1cc(O)c(-c2oc3c(CC=C(C)C)c([O-])cc(O)c3c(=O)c2[C@@H](O)C=C(C)C)cc1O ZINC000014641703 563006092 /nfs/dbraw/zinc/00/60/92/563006092.db2.gz KAWAJORUQDJNLV-IBGZPJMESA-N -1 0 468.502 4.799 1 0 JJAFRM Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(C(=O)[O-])cc1F ZINC000014945538 563006590 /nfs/dbraw/zinc/00/65/90/563006590.db2.gz IWQIIBKBBPPPCF-UHFFFAOYSA-N -1 0 490.249 4.662 1 0 JJAFRM CC(C)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1 ZINC000014956905 563007864 /nfs/dbraw/zinc/00/78/64/563007864.db2.gz MHTDJBUJRHPIOY-LJQANCHMSA-N -1 0 486.528 4.653 1 0 JJAFRM O=C([O-])CCc1c(Cc2ccccc2)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000026003460 563021413 /nfs/dbraw/zinc/02/14/13/563021413.db2.gz ZNHWUPTZUNBCFX-QFIPXVFZSA-N -1 0 484.017 4.784 1 0 JJAFRM CN(CCOc1ccc(C[C@H](OCCc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000026247937 563024330 /nfs/dbraw/zinc/02/43/30/563024330.db2.gz JTAIHHBKNPGIBT-VWLOTQADSA-N -1 0 460.530 4.598 1 0 JJAFRM COc1ccc(-c2c3oc4ccccc4c3n(Cc3ccc4c(c3)OCO4)c(=O)c2C(=O)[O-])cc1 ZINC000026283817 563025520 /nfs/dbraw/zinc/02/55/20/563025520.db2.gz OMGOSUSSSZSHGY-UHFFFAOYSA-N -1 0 469.449 4.899 1 0 JJAFRM Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2N)cc1 ZINC000026376924 563026241 /nfs/dbraw/zinc/02/62/41/563026241.db2.gz MRDUHZZITQBHNA-UHFFFAOYSA-N -1 0 455.543 4.779 1 0 JJAFRM O=C([O-])Cc1ccc(OCC[C@@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000026402910 563027704 /nfs/dbraw/zinc/02/77/04/563027704.db2.gz HXXLQYNPVZBERR-QHCPKHFHSA-N -1 0 451.906 4.730 1 0 JJAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCCC(=O)[O-] ZINC000026504967 563029374 /nfs/dbraw/zinc/02/93/74/563029374.db2.gz VUXUVFLJZDSQCW-NHCUHLMSSA-N -1 0 454.567 4.790 1 0 JJAFRM COc1ccc([C@@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@H](O)C[C@@H](O)CC(=O)[O-])cc1 ZINC000026744643 563034863 /nfs/dbraw/zinc/03/48/63/563034863.db2.gz IEMSSGCNYIGNPI-AZSVPQILSA-N -1 0 482.548 4.597 1 0 JJAFRM O=C(COc1ccc(C(=O)[O-])cc1)COc1ccc([S@](=O)CCCCCc2ccccc2)cc1 ZINC000027189511 563040919 /nfs/dbraw/zinc/04/09/19/563040919.db2.gz BMCKVLRNONFNRE-UMSFTDKQSA-N -1 0 480.582 4.932 1 0 JJAFRM O=C([O-])CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 ZINC000027216370 563042259 /nfs/dbraw/zinc/04/22/59/563042259.db2.gz KOCDAJZXUNJPSG-IBGZPJMESA-N -1 0 469.409 4.966 1 0 JJAFRM CN(C[C@@H](Oc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000027311019 563042535 /nfs/dbraw/zinc/04/25/35/563042535.db2.gz YZCFQGJWMZCZCY-PKTZIBPZSA-N -1 0 473.554 4.978 1 0 JJAFRM COc1ccc(CN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027640954 563048007 /nfs/dbraw/zinc/04/80/07/563048007.db2.gz WVZXEAKGHGVIBQ-VWLOTQADSA-N -1 0 458.514 4.523 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2sccc2/C=C/c2cc3c(cc2C)OCO3)c1Br ZINC000028090266 563055621 /nfs/dbraw/zinc/05/56/21/563055621.db2.gz NNAQTUFNGOEBBT-ONEGZZNKSA-N -1 0 483.365 4.815 1 0 JJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1 ZINC000028376620 563062687 /nfs/dbraw/zinc/06/26/87/563062687.db2.gz OOSKJUCSXNQQLG-QFIPXVFZSA-N -1 0 488.515 4.681 1 0 JJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000028528806 563068349 /nfs/dbraw/zinc/06/83/49/563068349.db2.gz HJFONKSERLWIGE-XMMPIXPASA-N -1 0 492.553 4.740 1 0 JJAFRM CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)[O-] ZINC000028572206 563071250 /nfs/dbraw/zinc/07/12/50/563071250.db2.gz HJIBDHCYXJHTBD-QFIPXVFZSA-N -1 0 470.971 4.570 1 0 JJAFRM CNC(=O)[C@H](NC(=O)[C@H](CC1CC1)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C ZINC000028761579 563078233 /nfs/dbraw/zinc/07/82/33/563078233.db2.gz XSVPQCFQSHEEQW-RPBOFIJWSA-N -1 0 498.604 4.741 1 0 JJAFRM O=C(C1=C2C(=C([O-])N(c3ccc(Cl)c(Cl)c3)C2O)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000028763471 563078365 /nfs/dbraw/zinc/07/83/65/563078365.db2.gz WMWJWVVDNQAKMI-CIAFKFPVSA-N -1 0 465.336 4.695 1 0 JJAFRM C[C@@H](O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821737 563080690 /nfs/dbraw/zinc/08/06/90/563080690.db2.gz WYSFYSZKCNDVLL-VWLHBSKXSA-N -1 0 460.979 4.775 1 0 JJAFRM CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(N)=O)[C@H](c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000028822188 563081006 /nfs/dbraw/zinc/08/10/06/563081006.db2.gz YVXMAWIXUHQGBX-NNPDTBDGSA-N -1 0 456.608 4.604 1 0 JJAFRM CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)[O-])cc2Cl)c(Cl)c1 ZINC000028823591 563081612 /nfs/dbraw/zinc/08/16/12/563081612.db2.gz XHGMYKUMNYJNAH-UHFFFAOYSA-N -1 0 480.377 4.696 1 0 JJAFRM Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc([C@](O)(C(=O)[O-])C(F)(F)F)ccc1O ZINC000028961449 563089051 /nfs/dbraw/zinc/08/90/51/563089051.db2.gz WGILNBOSXMAIKS-FQEVSTJZSA-N -1 0 487.883 4.934 1 0 JJAFRM COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])c(OC)c1 ZINC000029318069 563100024 /nfs/dbraw/zinc/10/00/24/563100024.db2.gz YQDGZNPRSNHCNL-CCDWMCETSA-N -1 0 476.529 4.626 1 0 JJAFRM O=C1C[C@H](c2nnn[n-]2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029462264 563103824 /nfs/dbraw/zinc/10/38/24/563103824.db2.gz IAGCJPRHIHQXHK-AREMUKBSSA-N -1 0 479.496 4.612 1 0 JJAFRM O=C1C[C@@H](c2nnn[n-]2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029462260 563103865 /nfs/dbraw/zinc/10/38/65/563103865.db2.gz IAGCJPRHIHQXHK-SANMLTNESA-N -1 0 479.496 4.612 1 0 JJAFRM O=C([O-])CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCc3ccccc3)CO2)cc1)c1cccnc1 ZINC000029565489 563107379 /nfs/dbraw/zinc/10/73/79/563107379.db2.gz OEDGMHFIXBEKAB-NFPRBCDZSA-N -1 0 483.568 4.620 1 0 JJAFRM CCCC(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O ZINC000032257408 563109704 /nfs/dbraw/zinc/10/97/04/563109704.db2.gz KSPJWSCWSGSJRH-UHFFFAOYSA-N -1 0 460.523 4.699 1 0 JJAFRM CC(C)(CC(=O)[O-])c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1 ZINC000034000720 563111708 /nfs/dbraw/zinc/11/17/08/563111708.db2.gz DLEKOQWTRJCXHT-UHFFFAOYSA-N -1 0 481.552 4.697 1 0 JJAFRM CCn1c(CCCc2ccc(OC(C)(C)C(=O)[O-])cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000034312552 563113098 /nfs/dbraw/zinc/11/30/98/563113098.db2.gz DHUZMOPEZHFURP-UHFFFAOYSA-N -1 0 479.621 4.828 1 0 JJAFRM Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2cccc(C(=O)[O-])c2)C1 ZINC000034598049 563113974 /nfs/dbraw/zinc/11/39/74/563113974.db2.gz UEIFAMIUBPSKHA-GOSISDBHSA-N -1 0 455.967 4.869 1 0 JJAFRM CCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)[O-] ZINC000034662498 563114534 /nfs/dbraw/zinc/11/45/34/563114534.db2.gz SAKQSQBEWSFYSX-QFIPXVFZSA-N -1 0 463.534 4.629 1 0 JJAFRM Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)[O-])c1 ZINC000040430607 563143654 /nfs/dbraw/zinc/14/36/54/563143654.db2.gz ATXPCFTUFHGWSH-UHFFFAOYSA-N -1 0 468.918 4.791 1 0 JJAFRM C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897332 563154085 /nfs/dbraw/zinc/15/40/85/563154085.db2.gz XGFCNYXSOCFJIR-SANMLTNESA-N -1 0 498.516 4.521 1 0 JJAFRM Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)[O-])cc2o1 ZINC000040936382 563158077 /nfs/dbraw/zinc/15/80/77/563158077.db2.gz RNXGBBKKJJGNNS-PMACEKPBSA-N -1 0 483.540 4.633 1 0 JJAFRM O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045245693 563181765 /nfs/dbraw/zinc/18/17/65/563181765.db2.gz ZARDQLFECRIEMJ-UHFFFAOYSA-N -1 0 467.934 4.751 1 0 JJAFRM O=C([O-])c1ccc([C@@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 ZINC000045324351 563189144 /nfs/dbraw/zinc/18/91/44/563189144.db2.gz SMVFHPUYZGWBGP-SBHAEUEKSA-N -1 0 476.451 4.834 1 0 JJAFRM O=C(Nc1[nH][n-]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000045337436 563190498 /nfs/dbraw/zinc/19/04/98/563190498.db2.gz LHSKQQFNZLTRRK-UHFFFAOYSA-N -1 0 458.318 4.658 1 0 JJAFRM O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C([O-])c2cc(O)ccc2S(=O)(=O)N1 ZINC000049089243 563201850 /nfs/dbraw/zinc/20/18/50/563201850.db2.gz OMCDXHFWBWVZIU-UHFFFAOYSA-N -1 0 477.325 4.523 1 0 JJAFRM Cc1c2ccc(NC(=O)COc3ccccc3-c3ccc(F)c(F)c3F)cc2oc(=O)c1CC(=O)[O-] ZINC000049942606 563204775 /nfs/dbraw/zinc/20/47/75/563204775.db2.gz WFMBJTQTMQMGAX-UHFFFAOYSA-N -1 0 497.425 4.830 1 0 JJAFRM C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)[O-])[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000100774378 574418654 /nfs/dbraw/zinc/41/86/54/574418654.db2.gz OTCSBULKTTUVHL-ASYCMHATSA-N -1 0 460.611 4.649 1 0 endogenous,in-man JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 ZINC000026146068 581097459 /nfs/dbraw/zinc/09/74/59/581097459.db2.gz LJNWPYWHBAYDNO-POGFHVCPSA-N -1 0 494.613 4.765 1 0 JJAFRM CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C[C@H]4C[C@H]4[C@@]3(C)CC[C@H]3[C@]4(C)C[C@@H](O)[C@@H](O)[C@]3(C)CO)[C@@H]2C1 ZINC000070455551 560047127 /nfs/dbraw/zinc/04/71/27/560047127.db2.gz OZQODJCNMQIQNO-NWZJDBASSA-N -1 0 486.693 4.787 1 0 biogenic,in-vitro JJAFRM CC[C@@H](C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c([O-])c2c1OC(C)(C)C=C2 ZINC000014585784 560222555 /nfs/dbraw/zinc/22/25/55/560222555.db2.gz QDQSOVCXTNDOAI-LLVKDONJSA-N -1 0 470.518 4.729 1 0 in-vitro JJAFRM COc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c2c1C[C@@H]1C(C)(C)CC=C[C@]1(C)O2 ZINC000014825074 560226987 /nfs/dbraw/zinc/22/69/87/560226987.db2.gz NOXOLBDOTGSZPB-BCHFMIIMSA-N -1 0 450.487 4.881 1 0 biogenic,in-vitro JJAFRM C=Cc1cc2c(cc1Cn1c3ccccc3c(=O)c(Cc3ccc(OC)cc3)c1C(=O)[O-])OCO2 ZINC000001486339 562920151 /nfs/dbraw/zinc/92/01/51/562920151.db2.gz NGRUOCWRTSHWBT-UHFFFAOYSA-N -1 0 469.493 4.719 1 0 JJAFRM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 ZINC000001534592 562920535 /nfs/dbraw/zinc/92/05/35/562920535.db2.gz AIGVXGCHRIOQNR-UHFFFAOYSA-N -1 0 475.940 4.750 1 0 investigational JJAFRM CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2 ZINC000003791536 562928198 /nfs/dbraw/zinc/92/81/98/562928198.db2.gz XVOIIUGMYVACGS-QHCPKHFHSA-N -1 0 456.535 4.736 1 0 JJAFRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]43C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000005350957 562933956 /nfs/dbraw/zinc/93/39/56/562933956.db2.gz OYIGRQUNGJYTTR-FMOATVMESA-N -1 0 486.605 4.658 1 0 JJAFRM O=C([O-])Cc1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442086 562963545 /nfs/dbraw/zinc/96/35/45/562963545.db2.gz ZEYKKDIJNGWYAA-GOSISDBHSA-N -1 0 465.399 4.525 1 0 JJAFRM O=C([O-])c1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442082 562963561 /nfs/dbraw/zinc/96/35/61/562963561.db2.gz DHYURGXXTBBTRE-QGZVFWFLSA-N -1 0 451.372 4.596 1 0 JJAFRM Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)C(=O)[O-] ZINC000013443095 562963791 /nfs/dbraw/zinc/96/37/91/562963791.db2.gz GZLJPUCPCFLUMH-DEOSSOPVSA-N -1 0 467.525 4.530 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(c3cccnc3)CC[C@H](C)C2)C(=O)[O-])cc1 ZINC000013445352 562964055 /nfs/dbraw/zinc/96/40/55/562964055.db2.gz MNCLGSOOWQVRMZ-MPQSRKKISA-N -1 0 458.558 4.627 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000013470789 562965410 /nfs/dbraw/zinc/96/54/10/562965410.db2.gz OJRVELUBPIDRJN-MHZLTWQESA-N -1 0 465.549 4.929 3 0 JJAFRM C/C(=C\Cn1oc(=O)[n-]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558122 562974198 /nfs/dbraw/zinc/97/41/98/562974198.db2.gz GFWCNBHTRJCSMJ-GXDHUFHOSA-N -1 0 487.434 4.794 1 0 JJAFRM CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@H](c2c([O-])c3ccccc3oc2=O)C2CC2)c1 ZINC000013743239 562987652 /nfs/dbraw/zinc/98/76/52/562987652.db2.gz AIQMZJQTKPUPCL-JOCHJYFZSA-N -1 0 478.545 4.894 1 0 JJAFRM CC[C@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccc(OC)cc2oc1=O ZINC000013743236 562987668 /nfs/dbraw/zinc/98/76/68/562987668.db2.gz YAHJXNSCSAPTCC-LJQANCHMSA-N -1 0 496.560 4.902 1 0 JJAFRM CCCC[C@@H](C[C@@H](CCc1ccc([C@@H]2CCCO2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000013761387 562989909 /nfs/dbraw/zinc/98/99/09/562989909.db2.gz YKOGGKVKSNWIHK-NAVOZUGXSA-N -1 0 488.669 4.645 1 0 JJAFRM CCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)[O-])cc2)c2ccc(C(C)C)ccc1-2 ZINC000013826241 562998434 /nfs/dbraw/zinc/99/84/34/562998434.db2.gz BBSNOGQRNQKZRL-UHFFFAOYSA-N -1 0 469.603 4.852 1 0 JJAFRM CCCCc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828063 562998915 /nfs/dbraw/zinc/99/89/15/562998915.db2.gz YLHJBOGUWMTURD-UHFFFAOYSA-N -1 0 452.518 4.973 1 0 JJAFRM CCSCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832276 562999622 /nfs/dbraw/zinc/99/96/22/562999622.db2.gz GMADPUHQLYODDU-UHFFFAOYSA-N -1 0 470.558 4.883 1 0 JJAFRM COc1ccc(-c2c3cc(OC)c(OC)cc3n(Cc3ccc4c(c3)OCO4)c2C(=O)[O-])cc1OC ZINC000026004607 563021407 /nfs/dbraw/zinc/02/14/07/563021407.db2.gz OVPKPOGJHFVIFR-UHFFFAOYSA-N -1 0 491.496 4.818 1 0 JJAFRM COc1ccc2c(C(=O)N(CC(=O)[O-])C(=O)OCc3ccccc3)cccc2c1C(F)(F)F ZINC000026497433 563028809 /nfs/dbraw/zinc/02/88/09/563028809.db2.gz OTIUWWUYCBHNSA-UHFFFAOYSA-N -1 0 461.392 4.731 1 0 JJAFRM O=C([O-])[C@H](OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644232 563031649 /nfs/dbraw/zinc/03/16/49/563031649.db2.gz PQAPWPWSTXNXTL-CLJLJLNGSA-N -1 0 464.993 4.890 1 0 JJAFRM CCC(C)(C)OC(=O)[C@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)[O-])C1CCCCC1 ZINC000026745143 563034995 /nfs/dbraw/zinc/03/49/95/563034995.db2.gz RMQCSWXMHKVTBQ-DPLHUUCSSA-N -1 0 478.626 4.665 1 0 JJAFRM COc1ccccc1Cn1c2c3ccccc3oc2c(-c2ccc3c(c2)OCO3)c(C(=O)[O-])c1=O ZINC000027657849 563049310 /nfs/dbraw/zinc/04/93/10/563049310.db2.gz KSNGBGDOXXRLBY-UHFFFAOYSA-N -1 0 469.449 4.899 1 0 JJAFRM CC(C)(C)[C@@H]1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)[O-])C1 ZINC000028334501 563059845 /nfs/dbraw/zinc/05/98/45/563059845.db2.gz HWLCJLIFLSJKKB-OAHLLOKOSA-N -1 0 458.555 4.817 1 0 JJAFRM O=C([O-])/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O ZINC000028474542 563065795 /nfs/dbraw/zinc/06/57/95/563065795.db2.gz NZSKSLIAJJMCSY-AQTBWJFISA-N -1 0 454.276 4.803 1 0 JJAFRM CCO[C@@H](Cc1ccc(OC[C@@H](OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822031 563080984 /nfs/dbraw/zinc/08/09/84/563080984.db2.gz DZAUZMTZRSMYAI-LOSJGSFVSA-N -1 0 479.598 4.930 1 0 JJAFRM COC(=O)[C@H](CCC(=O)[O-])NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878836 563084576 /nfs/dbraw/zinc/08/45/76/563084576.db2.gz QQEZKHUUKICZDA-AKULKUFQSA-N -1 0 458.393 4.507 1 0 JJAFRM O=C([O-])COc1c(Br)c(-c2cccc(NC3CCCCC3)c2)sc1-c1nn[nH]n1 ZINC000028887020 563085032 /nfs/dbraw/zinc/08/50/32/563085032.db2.gz GGWJSVUFTBIKOO-UHFFFAOYSA-N -1 0 478.372 4.566 1 0 JJAFRM CCCCCCC(=O)N(CC(=O)[O-])C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000029044527 563092202 /nfs/dbraw/zinc/09/22/02/563092202.db2.gz ADUKDCKEBZPEDT-GJZUVCINSA-N -1 0 468.619 4.827 1 0 JJAFRM CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000029317232 563100062 /nfs/dbraw/zinc/10/00/62/563100062.db2.gz GJVHCCGDJGTWND-UHFFFAOYSA-N -1 0 483.952 4.941 1 0 JJAFRM CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029396462 563102208 /nfs/dbraw/zinc/10/22/08/563102208.db2.gz NABOJZGGDUULRT-XDJHFCHBSA-N -1 0 454.534 4.535 1 0 JJAFRM CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029397082 563102291 /nfs/dbraw/zinc/10/22/91/563102291.db2.gz UIEHKVJYQXYHLR-CAPFRKAQSA-N -1 0 468.561 4.925 1 0 JJAFRM O=C([O-])[C@H]1CC(=O)c2ccc(COc3ccc(OCc4ccc5ccccc5n4)cc3)cc2O1 ZINC000029416708 563103768 /nfs/dbraw/zinc/10/37/68/563103768.db2.gz YWTNIQNUSJCILL-AREMUKBSSA-N -1 0 455.466 4.811 1 0 JJAFRM COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)[O-])(C1)[C@@H]1CC[C@@]2(c2ccccc2)c2ccccc21 ZINC000029486108 563105607 /nfs/dbraw/zinc/10/56/07/563105607.db2.gz YNVNBYQNUVLYTR-YSSKZCQZSA-N -1 0 467.565 4.644 1 0 JJAFRM Cc1oc(-c2cc(C)c(O)c(C)c2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029546287 563105924 /nfs/dbraw/zinc/10/59/24/563105924.db2.gz KAXLVZSDNLQDLI-OAQYLSRUSA-N -1 0 464.543 4.682 1 0 JJAFRM CCOc1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)[O-])c(=O)n2Cc1ccccc1OC ZINC000029550707 563106284 /nfs/dbraw/zinc/10/62/84/563106284.db2.gz OBDYUWQKVMPPJI-UHFFFAOYSA-N -1 0 489.524 4.840 1 0 JJAFRM O=C([O-])C1CCN(c2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cn2)CC1 ZINC000034803917 563116310 /nfs/dbraw/zinc/11/63/10/563116310.db2.gz MKSDWTDTNLUZFE-UHFFFAOYSA-N -1 0 494.470 4.916 1 0 JJAFRM CC(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)cc1 ZINC000035999010 563121852 /nfs/dbraw/zinc/12/18/52/563121852.db2.gz PDJIYYAICFOIFD-RUZDIDTESA-N -1 0 481.570 4.523 1 0 JJAFRM COc1ccc([C@@H]2CC=C(C(=O)[O-])[C@H](c3ccccc3)N2S(=O)(=O)c2ccccc2C)cc1 ZINC000036387305 563129153 /nfs/dbraw/zinc/12/91/53/563129153.db2.gz NBTSPUJJWUZQBN-ZCYQVOJMSA-N -1 0 463.555 4.892 3 0 JJAFRM COc1ccc([C@@H]2CC=C(C(=O)[O-])[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000036387300 563129169 /nfs/dbraw/zinc/12/91/69/563129169.db2.gz IAEFDJYDJXHWDQ-OZXSUGGESA-N -1 0 493.581 4.900 3 0 JJAFRM Cc1c(CC(=O)[O-])c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 ZINC000038403420 563134280 /nfs/dbraw/zinc/13/42/80/563134280.db2.gz IIWBXJIMFARCEB-NRFANRHFSA-N -1 0 488.515 4.681 1 0 JJAFRM CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)[O-] ZINC000038564849 563135036 /nfs/dbraw/zinc/13/50/36/563135036.db2.gz DDDLPZLPIULJGO-SNVBAGLBSA-N -1 0 471.387 4.860 1 0 JJAFRM O=C([O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O ZINC000040877036 563152462 /nfs/dbraw/zinc/15/24/62/563152462.db2.gz HQSSUNUKWAZRMC-MDQGVCTMSA-N -1 0 465.509 4.528 1 0 JJAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)[O-] ZINC000040952907 563160098 /nfs/dbraw/zinc/16/00/98/563160098.db2.gz QPLRROCTSCFWJD-QFIPXVFZSA-N -1 0 482.514 4.584 1 0 JJAFRM O=C([O-])c1ccc(OCCn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1 ZINC000043023265 563165235 /nfs/dbraw/zinc/16/52/35/563165235.db2.gz DQDYMZDVMFCQNZ-UHFFFAOYSA-N -1 0 492.531 4.578 1 0 JJAFRM Cc1cccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc3)c(F)c2)c1 ZINC000049068212 563200916 /nfs/dbraw/zinc/20/09/16/563200916.db2.gz OXHJCCNQRFGZGH-DEOSSOPVSA-N -1 0 491.521 4.684 1 0 JJAFRM CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C ZINC000100784295 571841636 /nfs/dbraw/zinc/84/16/36/571841636.db2.gz PXQFFMATXFLUPK-IAOGUTHNSA-N -1 0 490.637 4.913 1 0 endogenous,in-man JJAFRM CC1=CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095919186 291540026 /nfs/dbraw/zinc/54/00/26/291540026.db2.gz KGULBZJMSIEKAP-SMWAXNCCSA-N -1 0 472.666 4.707 1 0 biogenic,in-vitro JJAFRM CC[C@H](C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c([O-])c2c1OC(C)(C)C=C2 ZINC000014585786 291542721 /nfs/dbraw/zinc/54/27/21/291542721.db2.gz QDQSOVCXTNDOAI-NSHDSACASA-N -1 0 470.518 4.729 1 0 biogenic,in-vitro JJAFRM CCCc1nc2c(nc(C(=O)OC)cc2C)n1Cc1cc(Br)c([O-])c(Br)c1 ZINC000001482990 562920087 /nfs/dbraw/zinc/92/00/87/562920087.db2.gz IAIUZFCPCKFKRG-UHFFFAOYSA-N -1 0 497.187 4.758 1 0 JJAFRM COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(OC)c1 ZINC000003594406 562927314 /nfs/dbraw/zinc/92/73/14/562927314.db2.gz PTVNOQLNJZIDQM-QFIPXVFZSA-N -1 0 498.373 4.805 1 0 JJAFRM Cc1sc(N(C)CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc1-c1ccccc1 ZINC000003788959 562928050 /nfs/dbraw/zinc/92/80/50/562928050.db2.gz IGJSREGKAKOCGJ-IBGZPJMESA-N -1 0 453.589 4.528 1 0 JJAFRM C[C@]1(C(=O)[O-])Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 ZINC000003938050 562930225 /nfs/dbraw/zinc/93/02/25/562930225.db2.gz FHIQLPQRFYGADP-HXUWFJFHSA-N -1 0 460.832 4.907 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000003940918 562930319 /nfs/dbraw/zinc/93/03/19/562930319.db2.gz JIJRVLZPUGGNNB-AREMUKBSSA-N -1 0 483.467 4.623 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)[O-] ZINC000003949526 562930669 /nfs/dbraw/zinc/93/06/69/562930669.db2.gz SSRGVHMXPYHYSL-LBPRGKRZSA-N -1 0 450.969 4.597 1 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358445 562959673 /nfs/dbraw/zinc/95/96/73/562959673.db2.gz LSQNKVADWQLFIV-QHCPKHFHSA-N -1 0 451.906 4.730 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc3ccccc32)NC(=O)N1CCCC(=O)[O-] ZINC000013125846 562961476 /nfs/dbraw/zinc/96/14/76/562961476.db2.gz NBMZNHLLTULRDJ-RUZDIDTESA-N -1 0 458.514 4.788 3 0 JJAFRM CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)(C)C)C(=O)[O-])cc2)c1 ZINC000013488329 562968236 /nfs/dbraw/zinc/96/82/36/562968236.db2.gz ZQQSGIXERAALTQ-NRFANRHFSA-N -1 0 455.555 4.653 1 0 JJAFRM C/C(=C\Cn1oc(=O)[n-]c1=O)c1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C ZINC000013558126 562974152 /nfs/dbraw/zinc/97/41/52/562974152.db2.gz MTWRSUVODYRDHY-SDNWHVSQSA-N -1 0 487.434 4.794 1 0 JJAFRM CC(C)c1ccc(O[C@](C)(Cc2ccc(Cl)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000013604874 562978609 /nfs/dbraw/zinc/97/86/09/562978609.db2.gz AQGFYOGHBLHYAQ-LJQANCHMSA-N -1 0 463.905 4.809 1 0 JJAFRM CN1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)CC1 ZINC000013646577 562980773 /nfs/dbraw/zinc/98/07/73/562980773.db2.gz VNBCCYFAHNMDDY-UHFFFAOYSA-N -1 0 459.590 4.828 1 0 JJAFRM CC[C@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000013671655 562982549 /nfs/dbraw/zinc/98/25/49/562982549.db2.gz ZOROCKTULVQQGN-QGZVFWFLSA-N -1 0 452.507 4.504 1 0 JJAFRM CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013745641 562988052 /nfs/dbraw/zinc/98/80/52/562988052.db2.gz WMMXCXPKHJHIJQ-UHFFFAOYSA-N -1 0 450.535 4.653 1 0 JJAFRM O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000013797349 562993451 /nfs/dbraw/zinc/99/34/51/562993451.db2.gz SHIWHCHRVQEPMU-AREMUKBSSA-N -1 0 457.551 4.995 1 0 JJAFRM COc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c1C ZINC000013801644 562994134 /nfs/dbraw/zinc/99/41/34/562994134.db2.gz FRUNRCAIPICADD-UHFFFAOYSA-N -1 0 469.972 4.685 1 0 JJAFRM O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000013805724 562995169 /nfs/dbraw/zinc/99/51/69/562995169.db2.gz UTWJCPYPHXPKCM-LELZANKISA-N -1 0 478.573 4.722 1 0 JJAFRM COCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CCC1 ZINC000013817653 562996868 /nfs/dbraw/zinc/99/68/68/562996868.db2.gz BADDGEGOMPMKGI-IBGZPJMESA-N -1 0 493.387 4.564 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccccc1Cl)CCC2 ZINC000013833999 563000739 /nfs/dbraw/zinc/00/07/39/563000739.db2.gz GCJYXMHGXUDKEX-FQXIOYASSA-N -1 0 498.982 4.927 1 0 JJAFRM COc1ccc([C@@H]2c3nc(N(C)C(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])cc1 ZINC000013859864 563001729 /nfs/dbraw/zinc/00/17/29/563001729.db2.gz OYGNCRBWGRCEDM-CCDWMCETSA-N -1 0 460.530 4.642 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000013983079 563005331 /nfs/dbraw/zinc/00/53/31/563005331.db2.gz XMOANMMSPJBNRJ-UHFFFAOYSA-N -1 0 473.529 4.828 1 0 JJAFRM CC(C)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1 ZINC000014956909 563007788 /nfs/dbraw/zinc/00/77/88/563007788.db2.gz MHTDJBUJRHPIOY-IBGZPJMESA-N -1 0 486.528 4.653 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)cc2C(=O)OC(C)C)c1Cl ZINC000026154442 563022554 /nfs/dbraw/zinc/02/25/54/563022554.db2.gz LXAOXSSCLDXQCM-UHFFFAOYSA-N -1 0 497.982 4.625 1 0 JJAFRM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)[O-])cc1 ZINC000026285047 563025525 /nfs/dbraw/zinc/02/55/25/563025525.db2.gz LPTLKRBMBJHFHY-QHCPKHFHSA-N -1 0 473.569 4.995 1 0 JJAFRM CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)[O-] ZINC000026399647 563027546 /nfs/dbraw/zinc/02/75/46/563027546.db2.gz OYIYBLOVOOUFIW-LJQANCHMSA-N -1 0 464.440 4.798 1 0 JJAFRM CC(C)O[C@H](Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)[O-] ZINC000026469444 563027951 /nfs/dbraw/zinc/02/79/51/563027951.db2.gz JGVVJDWQQMDOFB-GOSISDBHSA-N -1 0 466.412 4.635 1 0 JJAFRM COc1ccc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)[C@@H](c2ccccc2)C2CCCC2)C3)cc1C ZINC000026972745 563038446 /nfs/dbraw/zinc/03/84/46/563038446.db2.gz UXUCAHGKRZXKNY-BDYUSTAISA-N -1 0 487.600 4.560 1 0 JJAFRM O=C(COc1ccc(C(=O)[O-])cc1)COc1ccc([S@@](=O)CCCCCc2ccccc2)cc1 ZINC000027189505 563040997 /nfs/dbraw/zinc/04/09/97/563040997.db2.gz BMCKVLRNONFNRE-UUWRZZSWSA-N -1 0 480.582 4.932 1 0 JJAFRM NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCCCC(=O)[O-])c12 ZINC000027193532 563041039 /nfs/dbraw/zinc/04/10/39/563041039.db2.gz KSVZNVIIHUWIFZ-UHFFFAOYSA-N -1 0 496.563 4.986 1 0 JJAFRM O=C([O-])CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 ZINC000027215103 563042219 /nfs/dbraw/zinc/04/22/19/563042219.db2.gz OWFHOMPMUMRMKV-JHXAUMMHSA-N -1 0 481.420 4.679 1 0 JJAFRM CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)[O-])C1=O ZINC000027303034 563042405 /nfs/dbraw/zinc/04/24/05/563042405.db2.gz DRINIAFHXKEERM-VDGAXYAQSA-N -1 0 472.994 4.909 1 0 JJAFRM Cc1nc(N(C)CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)sc1-c1ccccc1 ZINC000027321805 563042784 /nfs/dbraw/zinc/04/27/84/563042784.db2.gz DNUYBQMDVVUOCO-LJQANCHMSA-N -1 0 453.589 4.528 1 0 JJAFRM CC[C@]1(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426553 563043933 /nfs/dbraw/zinc/04/39/33/563043933.db2.gz PBDGWGCGORSKMS-CJFMBICVSA-N -1 0 455.576 4.764 1 0 JJAFRM CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)[O-] ZINC000027426647 563043943 /nfs/dbraw/zinc/04/39/43/563043943.db2.gz AWCROMSVMVSQMC-QHCPKHFHSA-N -1 0 450.560 4.572 1 0 JJAFRM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027426252 563043946 /nfs/dbraw/zinc/04/39/46/563043946.db2.gz JIFNMLAISKSHGU-CJFMBICVSA-N -1 0 455.576 4.764 1 0 JJAFRM CCCCc1nn(CC2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028248043 563058914 /nfs/dbraw/zinc/05/89/14/563058914.db2.gz RMMDYGOUJQSWRW-UHFFFAOYSA-N -1 0 456.550 4.772 1 0 JJAFRM CC(C)(C)[C@H]1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)[O-])C1 ZINC000028334509 563059849 /nfs/dbraw/zinc/05/98/49/563059849.db2.gz HWLCJLIFLSJKKB-HNNXBMFYSA-N -1 0 458.555 4.817 1 0 JJAFRM O=C([O-])C[C@@H](c1c[nH]cn1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341024 563060460 /nfs/dbraw/zinc/06/04/60/563060460.db2.gz LXLFVCQNCZMHTO-ZDUSSCGKSA-N -1 0 466.412 4.565 1 0 JJAFRM COc1cc(OC)nc(C[C@H](C(=O)[O-])[C@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 ZINC000028757385 563077870 /nfs/dbraw/zinc/07/78/70/563077870.db2.gz PWSKRNZJMABAOX-QFQXNSOFSA-N -1 0 450.535 4.855 1 0 JJAFRM CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])nc2)n1 ZINC000028891685 563085166 /nfs/dbraw/zinc/08/51/66/563085166.db2.gz BPSPMBKTTWGBIA-KRWDZBQOSA-N -1 0 454.548 4.956 1 0 JJAFRM CC(C)(Sc1ccc2c(c1)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)[O-] ZINC000028971898 563089707 /nfs/dbraw/zinc/08/97/07/563089707.db2.gz CZJAPAIWDHFJDF-OAHLLOKOSA-N -1 0 454.470 4.829 1 0 JJAFRM Cc1nc2cccc(S(=O)(=O)[N-]c3cc(Br)ccc3C(=O)N3CCCCC3)c2s1 ZINC000029062924 563094075 /nfs/dbraw/zinc/09/40/75/563094075.db2.gz BFDMAOIEXOWNGA-UHFFFAOYSA-N -1 0 494.436 4.794 1 0 JJAFRM O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(C(F)(F)F)cc2)[C@H](O)C[C@@H]1O ZINC000029326189 563100399 /nfs/dbraw/zinc/10/03/99/563100399.db2.gz CLZNYVHQDWXKEA-AHJNKEMKSA-N -1 0 460.533 4.562 1 0 JJAFRM Cc1cc(O)ccc1-c1cccc([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)[O-])c1 ZINC000029399881 563102515 /nfs/dbraw/zinc/10/25/15/563102515.db2.gz PCQGOQYGBFLPRJ-AJFTWMAPSA-N -1 0 451.563 4.983 1 0 JJAFRM O=C1C[C@@H](c2nnn[n-]2)Oc2cc(CCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029406004 563102932 /nfs/dbraw/zinc/10/29/32/563102932.db2.gz JGJWEDAVARVCGK-MHZLTWQESA-N -1 0 477.524 4.819 1 0 JJAFRM O=C1C[C@H](c2nnn[n-]2)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029411127 563103178 /nfs/dbraw/zinc/10/31/78/563103178.db2.gz LGLNPUXSMUAKSS-AREMUKBSSA-N -1 0 479.496 4.612 1 0 JJAFRM O=C([O-])[C@H]1CC(=O)c2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2O1 ZINC000029414401 563103580 /nfs/dbraw/zinc/10/35/80/563103580.db2.gz VOWXZARNNYCPIL-AREMUKBSSA-N -1 0 455.466 4.811 1 0 JJAFRM COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)c(C)o2)cc1C ZINC000029546538 563105973 /nfs/dbraw/zinc/10/59/73/563105973.db2.gz GGRLGZLDQLPENX-QFIPXVFZSA-N -1 0 478.570 4.985 1 0 JJAFRM COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)c(C)o2)cc1C ZINC000029546542 563105980 /nfs/dbraw/zinc/10/59/80/563105980.db2.gz GGRLGZLDQLPENX-JOCHJYFZSA-N -1 0 478.570 4.985 1 0 JJAFRM COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCO)c1 ZINC000029549633 563106218 /nfs/dbraw/zinc/10/62/18/563106218.db2.gz VZQDRZGERHWWNO-UHFFFAOYSA-N -1 0 476.620 4.858 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1cccc(F)c1)C2 ZINC000034000807 563111677 /nfs/dbraw/zinc/11/16/77/563111677.db2.gz NGXUELJNBORXOM-AREMUKBSSA-N -1 0 483.467 4.623 1 0 JJAFRM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717795 563114783 /nfs/dbraw/zinc/11/47/83/563114783.db2.gz MSQZDRAPEIFHNV-HSZRJFAPSA-N -1 0 476.451 4.862 1 0 JJAFRM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717794 563114807 /nfs/dbraw/zinc/11/48/07/563114807.db2.gz MSQZDRAPEIFHNV-QHCPKHFHSA-N -1 0 476.451 4.862 1 0 JJAFRM COc1ccc(C(=O)c2c([O-])n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000035017485 563118354 /nfs/dbraw/zinc/11/83/54/563118354.db2.gz HIIFQIMJGPONBP-UHFFFAOYSA-N -1 0 455.297 4.880 1 0 JJAFRM CC(=O)c1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)c1 ZINC000035850634 563120779 /nfs/dbraw/zinc/12/07/79/563120779.db2.gz ZJCGJWXARIQSTN-RUZDIDTESA-N -1 0 481.570 4.523 1 0 JJAFRM CCCCC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000036176329 563123275 /nfs/dbraw/zinc/12/32/75/563123275.db2.gz WELAFDZBRULMPT-UHFFFAOYSA-N -1 0 459.637 4.854 1 0 JJAFRM COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)[O-])ccc1C(C)(C)C ZINC000038911238 563135719 /nfs/dbraw/zinc/13/57/19/563135719.db2.gz RYABBEKWQZSZSG-CVBYOTHMSA-N -1 0 474.623 4.514 1 0 JJAFRM CC(C)NC(=O)c1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)c1 ZINC000040392735 563138109 /nfs/dbraw/zinc/13/81/09/563138109.db2.gz YOGFIUUAUFTAKN-UHFFFAOYSA-N -1 0 483.503 4.921 1 0 JJAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(Oc3ccc(O)cc3)c(Oc3ccc(O)cc3)c21 ZINC000040410212 563140650 /nfs/dbraw/zinc/14/06/50/563140650.db2.gz CTGSARFRPRXMNM-UHFFFAOYSA-N -1 0 451.406 4.855 1 0 JJAFRM COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)[O-])c2)c1C ZINC000040424157 563142626 /nfs/dbraw/zinc/14/26/26/563142626.db2.gz RSMCCEMRGNFJPV-UHFFFAOYSA-N -1 0 498.944 4.799 1 0 JJAFRM CCCC(=O)O[C@]1(C(=O)[O-])[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000040476739 563144427 /nfs/dbraw/zinc/14/44/27/563144427.db2.gz YODLZOCHDMBAPP-WKFCUMMYSA-N -1 0 490.612 4.940 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cc1ccc(OCCOc2ccc(CCCC(=O)[O-])cc2)cc1 ZINC000040873594 563151785 /nfs/dbraw/zinc/15/17/85/563151785.db2.gz XNKOSNVJRISMCL-UHFFFAOYSA-N -1 0 475.585 4.795 1 0 JJAFRM COc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])nn1-c1ccnc2cc(Cl)ccc21 ZINC000040874402 563151970 /nfs/dbraw/zinc/15/19/70/563151970.db2.gz QWNZBGNWUGSPGW-NRFANRHFSA-N -1 0 492.963 4.979 1 0 JJAFRM O=C([O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O ZINC000040894361 563153621 /nfs/dbraw/zinc/15/36/21/563153621.db2.gz GYFNSMGKWXLJEX-MDQGVCTMSA-N -1 0 465.509 4.528 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)C)cc1 ZINC000040933770 563156930 /nfs/dbraw/zinc/15/69/30/563156930.db2.gz RRXKWVYSGQFGND-UHFFFAOYSA-N -1 0 466.625 4.530 1 0 JJAFRM Cc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)[O-])Cc1nc2ccccc2s1 ZINC000040934892 563157633 /nfs/dbraw/zinc/15/76/33/563157633.db2.gz BAAZKGXCTRVBMU-UHFFFAOYSA-N -1 0 462.556 4.937 1 0 JJAFRM Cn1cc(C(=O)[O-])c(=O)c2cc(C(F)(F)F)c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 ZINC000040949570 563159239 /nfs/dbraw/zinc/15/92/39/563159239.db2.gz XDFGBGCMHVEZDL-UHFFFAOYSA-N -1 0 499.411 4.601 1 0 JJAFRM CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)[O-])c2)S(=O)(=O)c2ccccn2)cc1 ZINC000043120000 563167283 /nfs/dbraw/zinc/16/72/83/563167283.db2.gz SBKAQMPPKOPHSX-UHFFFAOYSA-N -1 0 466.603 4.787 1 0 JJAFRM CC(C)(O)C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)[O-])c1ccccc1 ZINC000045339273 563191035 /nfs/dbraw/zinc/19/10/35/563191035.db2.gz XLEYZHTVSAIJHV-VWLOTQADSA-N -1 0 461.558 4.915 1 0 JJAFRM Nc1ncc2c(n1)c(-c1cc3c[nH]nc3c(-c3cc4ccccc4s3)c1)cn2CCC(=O)[O-] ZINC000045348371 563191496 /nfs/dbraw/zinc/19/14/96/563191496.db2.gz VLYGLHMZWHBDED-UHFFFAOYSA-N -1 0 454.515 4.913 1 0 JJAFRM CSc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1 ZINC000049035886 563198851 /nfs/dbraw/zinc/19/88/51/563198851.db2.gz FHHQZURWGYNZNJ-UHFFFAOYSA-N -1 0 466.902 4.813 1 0 JJAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCCc3ccccc31)C2=O ZINC000049036537 563199026 /nfs/dbraw/zinc/19/90/26/563199026.db2.gz SMHZJQQYYVUSJR-QFIPXVFZSA-N -1 0 474.900 4.964 1 0 JJAFRM Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nnc([N-]S(C)(=O)=O)o1 ZINC000049053291 563200184 /nfs/dbraw/zinc/20/01/84/563200184.db2.gz YDYGLRMVXNYWOJ-UHFFFAOYSA-N -1 0 469.325 4.865 1 0 JJAFRM Cc1noc(C)c1CN1[C@H](c2c(C)n(CC(=O)[O-])c3ccc(Cl)cc32)c2ccccc2S1(=O)=O ZINC000049116068 563202884 /nfs/dbraw/zinc/20/28/84/563202884.db2.gz QUKNTJGCLDAWDF-DEOSSOPVSA-N -1 0 499.976 4.586 1 0 JJAFRM Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)nn2)ccc1OCC(=O)[O-] ZINC000053295731 563205666 /nfs/dbraw/zinc/20/56/66/563205666.db2.gz VNFPYQVXPSXQTG-UHFFFAOYSA-N -1 0 473.860 4.883 1 0 JJAFRM O=C([O-])c1cc(=O)c2cccc(C(=O)NCc3ccc(OCc4ccc5ccccc5n4)cc3)c2o1 ZINC000058541320 563207166 /nfs/dbraw/zinc/20/71/66/563207166.db2.gz ZMZXNYUFWIFRSV-UHFFFAOYSA-N -1 0 480.476 4.548 1 0 JJAFRM O=c1c2c(oc([O-])c1[C@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 ZINC000100044682 581101451 /nfs/dbraw/zinc/10/14/51/581101451.db2.gz FKTMHPFYSWFORA-DEOSSOPVSA-N -1 0 479.598 4.915 1 0 JJAFRM CCCC[C@H](O)[C@H](O)/C=C/C(CCc1ccccc1)=C(/CCCCCCCC(=O)[O-])C[C@H](O)CO ZINC000085490847 291541464 /nfs/dbraw/zinc/54/14/64/291541464.db2.gz AEGUUWFVYSPNRA-MQNAXTKFSA-N -1 0 490.681 4.943 1 0 biogenic,in-vitro JJAFRM CC(C)/C(=C/C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)[O-] ZINC000085541241 560070577 /nfs/dbraw/zinc/07/05/77/560070577.db2.gz XWPXJBIIYMRGEH-LDFYHTDISA-N -1 0 462.671 4.641 1 0 biogenic,in-vitro JJAFRM Cc1sc(N(C)CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1-c1ccccc1 ZINC000001482438 562920090 /nfs/dbraw/zinc/92/00/90/562920090.db2.gz IGJSREGKAKOCGJ-LJQANCHMSA-N -1 0 453.589 4.528 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1C=C2 ZINC000002022172 562924670 /nfs/dbraw/zinc/92/46/70/562924670.db2.gz DUJNXVXZBCKKHP-QHCPKHFHSA-N -1 0 451.569 4.670 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@H]1CC(=O)[O-] ZINC000003949530 562930676 /nfs/dbraw/zinc/93/06/76/562930676.db2.gz LNPWCFLOKKYSBZ-LBPRGKRZSA-N -1 0 484.521 4.962 1 0 JJAFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 ZINC000012358069 562959556 /nfs/dbraw/zinc/95/95/56/562959556.db2.gz YQQOGGKMMZWNAV-YTMVLYRLSA-N -1 0 497.595 4.786 1 0 JJAFRM O=C([O-])Cc1cccc(OCC[C@H]2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000012358450 562959649 /nfs/dbraw/zinc/95/96/49/562959649.db2.gz FJWLGYCKIPIEII-HSZRJFAPSA-N -1 0 451.906 4.730 1 0 JJAFRM COc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](CCOc1ccccc1CC(=O)[O-])O2 ZINC000012358480 562959744 /nfs/dbraw/zinc/95/97/44/562959744.db2.gz DEULFYQMBVVJNA-XMMPIXPASA-N -1 0 481.932 4.739 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3cccnc3)CC[C@H](C)C2)C(=O)[O-])cc1 ZINC000013445347 562964079 /nfs/dbraw/zinc/96/40/79/562964079.db2.gz MNCLGSOOWQVRMZ-LLIYUYTPSA-N -1 0 458.558 4.627 1 0 JJAFRM Cc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)ccc2n1Cc1ccccc1-c1ccccc1 ZINC000013445978 562964096 /nfs/dbraw/zinc/96/40/96/562964096.db2.gz XEEIYLYEMYOPQK-UHFFFAOYSA-N -1 0 492.512 4.639 1 0 JJAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1 ZINC000013447124 562964377 /nfs/dbraw/zinc/96/43/77/562964377.db2.gz AMCJDNPGZPLXLK-UHFFFAOYSA-N -1 0 493.972 4.722 1 0 JJAFRM O=C([O-])CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 ZINC000013447349 562964388 /nfs/dbraw/zinc/96/43/88/562964388.db2.gz KOCDAJZXUNJPSG-LJQANCHMSA-N -1 0 469.409 4.966 1 0 JJAFRM O=C([O-])c1ccccc1Cn1nnc(-c2cccc(CSc3ccc4ccccc4n3)c2)n1 ZINC000013452773 562964803 /nfs/dbraw/zinc/96/48/03/562964803.db2.gz GWVOEISSNOEDJR-UHFFFAOYSA-N -1 0 453.527 4.927 1 0 JJAFRM O=C([O-])C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1 ZINC000013470544 562965377 /nfs/dbraw/zinc/96/53/77/562965377.db2.gz DPOIZQRENSINPW-QHHAFSJGSA-N -1 0 493.503 4.964 1 0 JJAFRM CCCCc1nc(Cl)c(COC)n1Cc1ccc(NC(=O)Cc2ccccc2CC(=O)[O-])cc1 ZINC000013493334 562970262 /nfs/dbraw/zinc/97/02/62/562970262.db2.gz JWZUKNKUMVCYLP-UHFFFAOYSA-N -1 0 483.996 4.882 1 0 JJAFRM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccccc2S(=O)(=O)[O-])cc1 ZINC000013553370 562973230 /nfs/dbraw/zinc/97/32/30/562973230.db2.gz QNXBSCCMDWFLEQ-VEXUSMLFSA-N -1 0 488.650 4.639 1 0 JJAFRM CS[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583045 562976055 /nfs/dbraw/zinc/97/60/55/562976055.db2.gz ZWIGLVLWFMWWPB-TYOFZRJGSA-N -1 0 490.710 4.741 1 0 JJAFRM CCN1c2ncc(CCOc3ccc4cc(C(=O)[O-])ccc4c3)cc2C(=O)N(C)c2cccnc21 ZINC000013671792 562982526 /nfs/dbraw/zinc/98/25/26/562982526.db2.gz OHOITFWQLUWNNS-UHFFFAOYSA-N -1 0 468.513 4.698 1 0 JJAFRM O=C([O-])CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013733165 562985585 /nfs/dbraw/zinc/98/55/85/562985585.db2.gz CIWXNRVCXQIBPC-KTZMUZOWSA-N -1 0 485.005 4.943 1 0 JJAFRM COc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)[O-])[C@H]2c2ccc(OC)cc2)cc1 ZINC000013746861 562988137 /nfs/dbraw/zinc/98/81/37/562988137.db2.gz XWSUCRAODWFKKP-GVXSCFBNSA-N -1 0 490.512 4.506 1 0 JJAFRM Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761642 562990103 /nfs/dbraw/zinc/99/01/03/562990103.db2.gz AOZZDVARVHBKHM-DEOSSOPVSA-N -1 0 494.613 4.929 1 0 JJAFRM COc1c(C)cc(C)c(CC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c1C ZINC000013801679 562994088 /nfs/dbraw/zinc/99/40/88/562994088.db2.gz VBDVRRQTGJBQGW-UHFFFAOYSA-N -1 0 468.984 4.858 1 0 JJAFRM O=C([O-])c1ccc(CCNC(=O)c2cc(=O)c3ccc(OCc4ccc5ccccc5n4)cc3o2)cc1 ZINC000013804904 562994988 /nfs/dbraw/zinc/99/49/88/562994988.db2.gz TZEVHNKETKMBKI-UHFFFAOYSA-N -1 0 494.503 4.591 1 0 JJAFRM COCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CCCC1 ZINC000013817644 562996869 /nfs/dbraw/zinc/99/68/69/562996869.db2.gz SKWDCRGSPKKFDG-IBGZPJMESA-N -1 0 493.387 4.564 1 0 JJAFRM CCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)[O-])cc2)c2cc(C(C)C)cccc1-2 ZINC000013826251 562998540 /nfs/dbraw/zinc/99/85/40/562998540.db2.gz NTQRZIHFWKPGGD-UHFFFAOYSA-N -1 0 469.603 4.852 1 0 JJAFRM O=C([O-])c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832282 562999573 /nfs/dbraw/zinc/99/95/73/562999573.db2.gz CAOCTFFZCLXQQI-UHFFFAOYSA-N -1 0 494.433 4.571 1 0 JJAFRM O=C([O-])c1cccc2nc(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832287 562999618 /nfs/dbraw/zinc/99/96/18/562999618.db2.gz JPVMNGNDKFHLJP-UHFFFAOYSA-N -1 0 479.544 4.620 1 0 JJAFRM CSCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832278 562999636 /nfs/dbraw/zinc/99/96/36/562999636.db2.gz UTYLQSYFNJVLDL-UHFFFAOYSA-N -1 0 470.558 4.535 1 0 JJAFRM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(C(F)(F)F)c1[S-])CC(C)C ZINC000013888807 563004335 /nfs/dbraw/zinc/00/43/35/563004335.db2.gz NTHQBGHXUNFFKL-NQIIRXRSSA-N -1 0 496.595 4.681 1 0 JJAFRM CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)[O-] ZINC000026399642 563027442 /nfs/dbraw/zinc/02/74/42/563027442.db2.gz OYIYBLOVOOUFIW-IBGZPJMESA-N -1 0 464.440 4.798 1 0 JJAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCCC(=O)[O-] ZINC000026504971 563029334 /nfs/dbraw/zinc/02/93/34/563029334.db2.gz VUXUVFLJZDSQCW-RTWAWAEBSA-N -1 0 454.567 4.790 1 0 JJAFRM CCC(C)(C)OC(=O)[C@@H](c1cc(C)cc(C)c1OC[C@@H](O)C[C@@H](O)CC(=O)[O-])C1CCCCC1 ZINC000026745148 563035006 /nfs/dbraw/zinc/03/50/06/563035006.db2.gz RMQCSWXMHKVTBQ-ZFGGDYGUSA-N -1 0 478.626 4.665 1 0 JJAFRM Cn1c(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(Sc3ccccc3)nc21 ZINC000026830091 563036194 /nfs/dbraw/zinc/03/61/94/563036194.db2.gz YADFTYIZGLYJJX-LJQANCHMSA-N -1 0 476.583 4.593 1 0 JJAFRM COc1ccc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)[C@H](c2ccccc2)C2CCCC2)C3)cc1C ZINC000026972737 563038438 /nfs/dbraw/zinc/03/84/38/563038438.db2.gz UXUCAHGKRZXKNY-AHKZPQOWSA-N -1 0 487.600 4.560 1 0 JJAFRM CCC1(CC)C(=O)N(C(=O)NCCCCCc2ccccc2)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027205264 563041654 /nfs/dbraw/zinc/04/16/54/563041654.db2.gz MHIYBZMPJKYXJO-DEOSSOPVSA-N -1 0 452.551 4.861 1 0 JJAFRM O=C([O-])C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1 ZINC000027887910 563052814 /nfs/dbraw/zinc/05/28/14/563052814.db2.gz DHUWNGUDRULOKY-UHFFFAOYSA-N -1 0 488.718 4.987 1 0 JJAFRM O=C(Nc1cccc2c1O[C@H](c1nnn[n-]1)CO2)c1ccc(OCCCCCc2ccccc2)cc1 ZINC000028006134 563054522 /nfs/dbraw/zinc/05/45/22/563054522.db2.gz XLJUOMJRMGBMGV-DEOSSOPVSA-N -1 0 485.544 4.756 1 0 JJAFRM O=C([O-])[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1 ZINC000028138241 563057772 /nfs/dbraw/zinc/05/77/72/563057772.db2.gz RPDQRDHGKSEOQI-SFHVURJKSA-N -1 0 460.832 4.907 1 0 JJAFRM CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2ccc(C(=O)[O-])cc2)c1=O ZINC000028570040 563070554 /nfs/dbraw/zinc/07/05/54/563070554.db2.gz HFNPEXAUVPXGFF-UHFFFAOYSA-N -1 0 468.557 4.994 1 0 JJAFRM O=S(=O)(c1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 ZINC000028571195 563070951 /nfs/dbraw/zinc/07/09/51/563070951.db2.gz DDNVITBNHCJLMB-UHFFFAOYSA-N -1 0 453.404 4.530 1 0 JJAFRM COc1cc(OC)nc(C[C@H](C(=O)[O-])[C@@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 ZINC000028757380 563077854 /nfs/dbraw/zinc/07/78/54/563077854.db2.gz PWSKRNZJMABAOX-RLWLMLJZSA-N -1 0 450.535 4.855 1 0 JJAFRM C[C@H](O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821738 563080712 /nfs/dbraw/zinc/08/07/12/563080712.db2.gz WYSFYSZKCNDVLL-KUUHDYPXSA-N -1 0 460.979 4.775 1 0 JJAFRM CC(C)(Sc1ccc2c(c1)C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)[O-] ZINC000028971902 563089724 /nfs/dbraw/zinc/08/97/24/563089724.db2.gz CZJAPAIWDHFJDF-HNNXBMFYSA-N -1 0 454.470 4.829 1 0 JJAFRM CNC(=O)[C@@H](NC(=O)[C@@H](CC1CC1)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C ZINC000028973583 563089855 /nfs/dbraw/zinc/08/98/55/563089855.db2.gz XSVPQCFQSHEEQW-LOSJGSFVSA-N -1 0 498.604 4.741 1 0 JJAFRM CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)[O-] ZINC000029053834 563093274 /nfs/dbraw/zinc/09/32/74/563093274.db2.gz VLNHDFGBHPLYER-NSHDSACASA-N -1 0 453.944 4.951 1 0 JJAFRM O=C([O-])[C@@H]1CC(=O)c2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2O1 ZINC000029414398 563103540 /nfs/dbraw/zinc/10/35/40/563103540.db2.gz VOWXZARNNYCPIL-SANMLTNESA-N -1 0 455.466 4.811 1 0 JJAFRM O=C([O-])[C@@H]1CC(=O)c2ccc(COc3ccc(OCc4ccc5ccccc5n4)cc3)cc2O1 ZINC000029416705 563103747 /nfs/dbraw/zinc/10/37/47/563103747.db2.gz YWTNIQNUSJCILL-SANMLTNESA-N -1 0 455.466 4.811 1 0 JJAFRM O=C([O-])[C@@H]1CC(=O)c2cccc(COc3ccc(OCc4ccc5ccccc5n4)cc3)c2O1 ZINC000029417292 563103871 /nfs/dbraw/zinc/10/38/71/563103871.db2.gz DQRDRFUEDPODHS-VWLOTQADSA-N -1 0 455.466 4.811 1 0 JJAFRM CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029469467 563104474 /nfs/dbraw/zinc/10/44/74/563104474.db2.gz QEYNQJBCFCUMCK-KAYWLYCHSA-N -1 0 461.514 4.792 1 0 JJAFRM O=C([O-])c1ccc(N=C(C(=C(Cl)C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1 ZINC000031899191 563108902 /nfs/dbraw/zinc/10/89/02/563108902.db2.gz VPYDDUXXJOZHTI-JQIJEIRASA-N -1 0 454.657 4.530 1 0 JJAFRM Cc1c(CC(=O)[O-])c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1 ZINC000034358774 563113309 /nfs/dbraw/zinc/11/33/09/563113309.db2.gz ZUAVCTGULPYREC-IBGZPJMESA-N -1 0 488.515 4.681 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 ZINC000034801742 563115636 /nfs/dbraw/zinc/11/56/36/563115636.db2.gz LJNWPYWHBAYDNO-JJTGBXKASA-N -1 0 494.613 4.765 1 0 JJAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2ccc3ccccc3c2)s1 ZINC000036160031 563122940 /nfs/dbraw/zinc/12/29/40/563122940.db2.gz XMZZINOBVHKJPS-VXKWHMMOSA-N -1 0 451.588 4.907 1 0 JJAFRM COc1ccc(CN(C(=O)C(C)C)c2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC000036184786 563123800 /nfs/dbraw/zinc/12/38/00/563123800.db2.gz ABSRDOYMSUEBQQ-UHFFFAOYSA-N -1 0 456.408 4.653 1 0 JJAFRM C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)[O-])cc1 ZINC000036330429 563125990 /nfs/dbraw/zinc/12/59/90/563125990.db2.gz ANJRETXSJRSEAS-NDEPHWFRSA-N -1 0 482.540 4.504 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)[O-] ZINC000040380487 563137538 /nfs/dbraw/zinc/13/75/38/563137538.db2.gz QASOYNCNSYBPTE-UHFFFAOYSA-N -1 0 463.578 4.766 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)[O-])c3)c3nc(OC)ccc23)cc1 ZINC000040392603 563138020 /nfs/dbraw/zinc/13/80/20/563138020.db2.gz GMZHLYZRKUZVCL-INIZCTEOSA-N -1 0 492.503 4.632 1 0 JJAFRM CC(C)C(=O)NCc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1 ZINC000040487436 563144514 /nfs/dbraw/zinc/14/45/14/563144514.db2.gz OXWCBNKJFVARHS-MOXPCZPISA-N -1 0 476.360 4.557 1 0 JJAFRM CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)n(-c2ccnc3cc(Cl)ccc32)n1)C(=O)[O-] ZINC000040872728 563151492 /nfs/dbraw/zinc/15/14/92/563151492.db2.gz PEGYBOFPNDMHLK-NRFANRHFSA-N -1 0 462.937 4.970 1 0 JJAFRM COc1ccc(OC(=O)N(CCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)[O-])cc1 ZINC000040934972 563157631 /nfs/dbraw/zinc/15/76/31/563157631.db2.gz DVLJBLURDLJJDP-UHFFFAOYSA-N -1 0 452.507 4.875 1 0 JJAFRM CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)[O-])c2)S(=O)(=O)c2nccs2)cc1 ZINC000043120002 563167280 /nfs/dbraw/zinc/16/72/80/563167280.db2.gz WVDZQCYXZZHZIL-UHFFFAOYSA-N -1 0 472.632 4.849 1 0 JJAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCC(O)CC1)c(-c1ccoc1)c2C1CCCCC1 ZINC000045392095 563195159 /nfs/dbraw/zinc/19/51/59/563195159.db2.gz HDGKGJLXSUZJBA-UHFFFAOYSA-N -1 0 450.535 4.631 1 0 JJAFRM CC(=O)c1cn(CC(=O)COc2ccc(OCCOc3ccccc3)cc2)c2ccc(C(=O)[O-])cc12 ZINC000049035694 563198731 /nfs/dbraw/zinc/19/87/31/563198731.db2.gz GGLIVECIEOHEDB-UHFFFAOYSA-N -1 0 487.508 4.648 1 0 JJAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCc3ccccc31)C2=O ZINC000049036539 563198962 /nfs/dbraw/zinc/19/89/62/563198962.db2.gz SMHZJQQYYVUSJR-JOCHJYFZSA-N -1 0 474.900 4.964 1 0 JJAFRM O=C([O-])CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 ZINC000049036678 563198980 /nfs/dbraw/zinc/19/89/80/563198980.db2.gz PBMXOEGUCUSDDO-VXGBXAGGSA-N -1 0 455.388 4.792 1 0 JJAFRM [NH3+][C@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)([O-])[O-] ZINC000049071684 563201385 /nfs/dbraw/zinc/20/13/85/563201385.db2.gz DVJSZJXGRALSDM-DEOSSOPVSA-N -1 0 491.521 4.517 1 0 JJAFRM O=C([O-])c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1ccc(F)cc1F ZINC000059150122 563208859 /nfs/dbraw/zinc/20/88/59/563208859.db2.gz ZMLBMUCQHFUCIE-UHFFFAOYSA-N -1 0 459.246 4.784 1 0 JJAFRM CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(O)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000059586629 560082963 /nfs/dbraw/zinc/08/29/63/560082963.db2.gz RKXJRRJVPGLACY-IDKJPWMGSA-N -1 0 474.682 4.929 1 0 biogenic,in-vitro JJAFRM COc1c(Cc2c([O-])c3c(c(C(=O)C(C)C)c2O)OC(C)(C)C=C3)c(O)c(C)c(O)c1C(C)=O ZINC000014558069 560222335 /nfs/dbraw/zinc/22/23/35/560222335.db2.gz OQRSHOCWDKCKHR-UHFFFAOYSA-N -1 0 470.518 4.642 1 0 biogenic,in-vitro JJAFRM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1[S-])CC(C)C ZINC000003775326 562927726 /nfs/dbraw/zinc/92/77/26/562927726.db2.gz NTHQBGHXUNFFKL-RXVVDRJESA-N -1 0 496.595 4.681 1 0 JJAFRM CCOc1cc(NC(=O)c2ccccc2C(=O)[O-])c(OCC)cc1NC(=O)c1ccccc1F ZINC000004666459 562933652 /nfs/dbraw/zinc/93/36/52/562933652.db2.gz KBEAWKJFERFKNR-UHFFFAOYSA-N -1 0 466.465 4.826 3 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358446 562959682 /nfs/dbraw/zinc/95/96/82/562959682.db2.gz LSQNKVADWQLFIV-HSZRJFAPSA-N -1 0 451.906 4.730 1 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O ZINC000012358440 562959687 /nfs/dbraw/zinc/95/96/87/562959687.db2.gz JPVUOVNBLFZWJE-HSZRJFAPSA-N -1 0 451.906 4.730 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)[O-] ZINC000013125845 562961472 /nfs/dbraw/zinc/96/14/72/562961472.db2.gz ULHASLWVNYLBCX-VWLOTQADSA-N -1 0 458.514 4.788 3 0 JJAFRM Cc1cc(C)cc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000013446892 562964331 /nfs/dbraw/zinc/96/43/31/562964331.db2.gz QSOYFXSAKWGDKQ-MHZLTWQESA-N -1 0 479.580 4.718 1 0 JJAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013492835 562970086 /nfs/dbraw/zinc/97/00/86/562970086.db2.gz CBEUCNBOXXAAOH-UHFFFAOYSA-N -1 0 452.681 4.795 1 0 JJAFRM C/C(=C\Cn1oc(=O)[n-]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013558169 562974219 /nfs/dbraw/zinc/97/42/19/562974219.db2.gz UTPYMBSUSZURCI-LFYBBSHMSA-N -1 0 474.357 4.850 1 0 JJAFRM Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[n-]c2=O)c1 ZINC000013558134 562974269 /nfs/dbraw/zinc/97/42/69/562974269.db2.gz BOWSPWPPMYIXBS-UZYOAWRESA-N -1 0 453.882 4.600 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(-n2ccnc2)cc1 ZINC000013585247 562976378 /nfs/dbraw/zinc/97/63/78/562976378.db2.gz YNHRXZQXSUZMGK-UHFFFAOYSA-N -1 0 475.636 4.938 1 0 JJAFRM CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000013604872 562978582 /nfs/dbraw/zinc/97/85/82/562978582.db2.gz AQGFYOGHBLHYAQ-IBGZPJMESA-N -1 0 463.905 4.809 1 0 JJAFRM CC(c1ccccc1)(c1ccccc1)[S@](=O)CCc1c(CO)oc2c1cccc2OCC(=O)[O-] ZINC000013671569 562982556 /nfs/dbraw/zinc/98/25/56/562982556.db2.gz DXCPCVCLYSNPIY-UMSFTDKQSA-N -1 0 478.566 4.643 1 0 JJAFRM CCCc1c(OCCCOc2cc(O)c(-c3cc[nH]n3)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2 ZINC000013738052 562986455 /nfs/dbraw/zinc/98/64/55/562986455.db2.gz PIBAZYPPVCPIBO-DEOSSOPVSA-N -1 0 480.561 4.923 1 0 JJAFRM CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccc(OC)cc2oc1=O ZINC000013743235 562987673 /nfs/dbraw/zinc/98/76/73/562987673.db2.gz YAHJXNSCSAPTCC-IBGZPJMESA-N -1 0 496.560 4.902 1 0 JJAFRM O=C([O-])CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000013755700 562988552 /nfs/dbraw/zinc/98/85/52/562988552.db2.gz LEMUQYVGNWVOOC-RBUKOAKNSA-N -1 0 463.374 4.725 1 0 JJAFRM CCc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)n2cccc(OCC(=O)[O-])c2c1C(=O)C(N)=O ZINC000013758470 562989028 /nfs/dbraw/zinc/98/90/28/562989028.db2.gz CBHPHLVNURRFNX-UHFFFAOYSA-N -1 0 492.616 4.819 1 0 JJAFRM O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@H](O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000013805721 562995084 /nfs/dbraw/zinc/99/50/84/562995084.db2.gz UTWJCPYPHXPKCM-KTIPNOMGSA-N -1 0 478.573 4.722 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2/C=C/c2ccc3c(c2)OCO3)c1Br ZINC000013815653 562996328 /nfs/dbraw/zinc/99/63/28/562996328.db2.gz JYOXXRCVFNUFLQ-HWKANZROSA-N -1 0 469.338 4.507 1 0 JJAFRM CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013833968 563000747 /nfs/dbraw/zinc/00/07/47/563000747.db2.gz GQOQQDINYJTQDY-LBNTZDJNSA-N -1 0 456.489 4.676 1 0 in-vitro JJAFRM O=C([O-])Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2cc(Cl)c(Cl)cc12 ZINC000013860807 563002292 /nfs/dbraw/zinc/00/22/92/563002292.db2.gz PMHBARXTNRTBSR-UHFFFAOYSA-N -1 0 499.173 4.751 1 0 JJAFRM CCc1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl ZINC000013862562 563002971 /nfs/dbraw/zinc/00/29/71/563002971.db2.gz BEMRZVZLUSXULH-UHFFFAOYSA-N -1 0 453.973 4.930 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@H](Cn1cc([C@H](c3ccccc3)c3cccnc3)cn1)C2 ZINC000013902552 563004359 /nfs/dbraw/zinc/00/43/59/563004359.db2.gz BGIILQPESRXMGT-WTYVLRPYSA-N -1 0 453.542 4.727 1 0 JJAFRM Cc1ccccc1NC(=O)Nc1ccc(-c2ncn(Cc3ccc(CCC(=O)[O-])cc3)n2)cc1 ZINC000014963376 563008555 /nfs/dbraw/zinc/00/85/55/563008555.db2.gz YZGZXEVXJMDQLK-UHFFFAOYSA-N -1 0 455.518 4.963 1 0 JJAFRM COc1cc2c(cc1OC)n(Cc1ccc3c(c1)OCO3)c(C(=O)[O-])c2-c1ccc2c(c1)OCO2 ZINC000026006962 563021553 /nfs/dbraw/zinc/02/15/53/563021553.db2.gz QXUMYHYMXFAQPE-UHFFFAOYSA-N -1 0 475.453 4.529 1 0 JJAFRM CN(CCOc1ccc(C[C@@H](OCCc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000026247930 563024323 /nfs/dbraw/zinc/02/43/23/563024323.db2.gz JTAIHHBKNPGIBT-RUZDIDTESA-N -1 0 460.530 4.598 1 0 JJAFRM COc1cc2c(cc1OC)n(Cc1ccc3nsnc3c1)c(C(=O)[O-])c2-c1ccc2c(c1)OCO2 ZINC000026281872 563025493 /nfs/dbraw/zinc/02/54/93/563025493.db2.gz WBPPFODALXOLOK-UHFFFAOYSA-N -1 0 489.509 4.805 1 0 JJAFRM CC(C)O[C@H](Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)[O-] ZINC000026470029 563027928 /nfs/dbraw/zinc/02/79/28/563027928.db2.gz TWCAQPUTMNMHKG-GOSISDBHSA-N -1 0 450.413 4.755 1 0 JJAFRM CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)[O-] ZINC000026475710 563028159 /nfs/dbraw/zinc/02/81/59/563028159.db2.gz CKRAIKBZLALRCB-LJQANCHMSA-N -1 0 464.440 4.798 1 0 JJAFRM CCc1ccc(CCOc2ccc(C[C@H](CC(=O)N3C[C@@H]4CCCC[C@@H]4C3)C(=O)[O-])cc2)nc1 ZINC000026490437 563028508 /nfs/dbraw/zinc/02/85/08/563028508.db2.gz LXULWGQARLKFMM-TZRRMPRUSA-N -1 0 464.606 4.548 1 0 JJAFRM C[C@@H](NC(=O)CCc1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026574491 563030299 /nfs/dbraw/zinc/03/02/99/563030299.db2.gz QAJQMLLNRMYMON-NTKDMRAZSA-N -1 0 461.583 4.747 1 0 JJAFRM CCC(C)(C)OC(=O)[C@@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-])C1CCCCC1 ZINC000026745157 563034955 /nfs/dbraw/zinc/03/49/55/563034955.db2.gz RMQCSWXMHKVTBQ-PQNGQFLHSA-N -1 0 478.626 4.665 1 0 JJAFRM C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(CCCC(=O)[O-])C(=O)CCl ZINC000026980732 563038667 /nfs/dbraw/zinc/03/86/67/563038667.db2.gz QETVJZPJOLUZKT-PBAQSXJPSA-N -1 0 481.004 4.652 1 0 JJAFRM COC(=O)[C@H](Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)[O-] ZINC000027095197 563039756 /nfs/dbraw/zinc/03/97/56/563039756.db2.gz VDQRCWMYDWTXDN-OAQYLSRUSA-N -1 0 454.563 4.910 1 0 JJAFRM CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(C)(C)C)c1ccccc1 ZINC000027647163 563048438 /nfs/dbraw/zinc/04/84/38/563048438.db2.gz QZATUGXXMHCJRV-GIFXNVAJSA-N -1 0 466.622 4.899 1 0 JJAFRM O=C(Nc1cccc2c1O[C@@H](c1nnn[n-]1)CO2)c1ccc(OCCCCCc2ccccc2)cc1 ZINC000028006138 563054514 /nfs/dbraw/zinc/05/45/14/563054514.db2.gz XLJUOMJRMGBMGV-XMMPIXPASA-N -1 0 485.544 4.756 1 0 JJAFRM CC(C)c1ccc([C@H](c2ccc(C(=O)[O-])cc2)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 ZINC000028221883 563057881 /nfs/dbraw/zinc/05/78/81/563057881.db2.gz LHKXSQYBHLKOJD-UHFFFAOYSA-N -1 0 460.526 4.943 1 0 JJAFRM Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)[O-])cc1 ZINC000028381739 563062874 /nfs/dbraw/zinc/06/28/74/563062874.db2.gz NTFKRCGFZBGECT-UHFFFAOYSA-N -1 0 452.576 4.591 1 0 JJAFRM O=C([O-])C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1 ZINC000028455722 563064043 /nfs/dbraw/zinc/06/40/43/563064043.db2.gz RBSUHEPCSZKVSP-VWLOTQADSA-N -1 0 486.616 4.808 1 0 JJAFRM COc1cc(OC)nc(C[C@@H](C(=O)[O-])[C@@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 ZINC000028757378 563077871 /nfs/dbraw/zinc/07/78/71/563077871.db2.gz PWSKRNZJMABAOX-LVXARBLLSA-N -1 0 450.535 4.855 1 0 JJAFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCc4sc(Br)cc4C3)c(F)cc2c1=O ZINC000028821939 563080811 /nfs/dbraw/zinc/08/08/11/563080811.db2.gz IPEGSZZRMPOYNS-UHFFFAOYSA-N -1 0 463.328 4.560 1 0 JJAFRM COc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])n2)cc1 ZINC000028891503 563085159 /nfs/dbraw/zinc/08/51/59/563085159.db2.gz OUUVNVUJVNTOHQ-NRFANRHFSA-N -1 0 461.562 4.870 1 0 JJAFRM CCC[C@H](C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000028973546 563089853 /nfs/dbraw/zinc/08/98/53/563089853.db2.gz SGQUQTNEKICYNL-DNQXCXABSA-N -1 0 486.593 4.741 1 0 JJAFRM O=C([O-])Cc1cc(I)cc(Cc2nc3c(s2)c(F)cc(F)c3F)c1 ZINC000029406751 563102914 /nfs/dbraw/zinc/10/29/14/563102914.db2.gz ICJMFSQFFAZABE-UHFFFAOYSA-N -1 0 463.218 4.536 1 0 JJAFRM CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)[O-])c-2cc1 ZINC000029409738 563103097 /nfs/dbraw/zinc/10/30/97/563103097.db2.gz UEICQRZVDMOZOW-UHFFFAOYSA-N -1 0 461.605 4.926 1 0 JJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C)n3)C[C@@H]2C(=O)[O-])cc1 ZINC000034108806 563112177 /nfs/dbraw/zinc/11/21/77/563112177.db2.gz HUAMACBYFQRBSO-NOZRDPDXSA-N -1 0 498.583 4.750 1 0 JJAFRM Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)[O-])c2)C1 ZINC000034598050 563113986 /nfs/dbraw/zinc/11/39/86/563113986.db2.gz UEIFAMIUBPSKHA-SFHVURJKSA-N -1 0 455.967 4.869 1 0 JJAFRM CCCCN(C)C(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000036176320 563123317 /nfs/dbraw/zinc/12/33/17/563123317.db2.gz SKCSOCOANFPLDY-UHFFFAOYSA-N -1 0 488.679 4.989 1 0 JJAFRM COc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000036242359 563124783 /nfs/dbraw/zinc/12/47/83/563124783.db2.gz WPGZXQCLJIYEMI-BPPDEHEISA-N -1 0 486.521 4.697 1 0 JJAFRM CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000036243017 563124931 /nfs/dbraw/zinc/12/49/31/563124931.db2.gz QTQCFDBJFMITBE-NHCUHLMSSA-N -1 0 458.505 4.595 1 0 JJAFRM CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)[O-])c1ccccc1 ZINC000038149647 563132087 /nfs/dbraw/zinc/13/20/87/563132087.db2.gz JEJWNQZGLAXVKT-KRWDZBQOSA-N -1 0 465.390 4.668 1 0 JJAFRM CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)[O-] ZINC000038564847 563135058 /nfs/dbraw/zinc/13/50/58/563135058.db2.gz DDDLPZLPIULJGO-JTQLQIEISA-N -1 0 471.387 4.860 1 0 JJAFRM COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](CO)C[C@@]2(CC(C)C)C(=O)[O-])ccc1C(C)(C)C ZINC000038802914 563135537 /nfs/dbraw/zinc/13/55/37/563135537.db2.gz RYABBEKWQZSZSG-OYRDERLMSA-N -1 0 474.623 4.514 1 0 JJAFRM CN(C[C@@H](Oc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000038942270 563135812 /nfs/dbraw/zinc/13/58/12/563135812.db2.gz YZCFQGJWMZCZCY-DHIUTWEWSA-N -1 0 473.554 4.978 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)[O-])c3)c3ncccc23)cc1 ZINC000040379545 563137242 /nfs/dbraw/zinc/13/72/42/563137242.db2.gz VJKZWCDPQVJZPN-INIZCTEOSA-N -1 0 462.477 4.624 1 0 JJAFRM CCc1ccccc1C(=O)N([C@@H](Cc1ccc(Cl)cc1)C(=O)[O-])C1CCC2(CC1)OCCO2 ZINC000040380130 563137499 /nfs/dbraw/zinc/13/74/99/563137499.db2.gz UFMKJQSKQYPPGV-QHCPKHFHSA-N -1 0 471.981 4.726 1 0 JJAFRM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000040584982 563146688 /nfs/dbraw/zinc/14/66/88/563146688.db2.gz BBKNJTSGBGXFRT-UHFFFAOYSA-N -1 0 479.341 4.769 1 0 JJAFRM C[C@H](C(=O)[O-])c1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1 ZINC000040897678 563154076 /nfs/dbraw/zinc/15/40/76/563154076.db2.gz GVOQYNLGKLKKIF-QFIPXVFZSA-N -1 0 475.585 4.966 1 0 JJAFRM C[C@@H](C(=O)[O-])c1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1 ZINC000040897681 563154152 /nfs/dbraw/zinc/15/41/52/563154152.db2.gz GVOQYNLGKLKKIF-JOCHJYFZSA-N -1 0 475.585 4.966 1 0 JJAFRM O=C([O-])c1cccc(Cl)c1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045244886 563181491 /nfs/dbraw/zinc/18/14/91/563181491.db2.gz SWKIHYGRUTWRMW-UHFFFAOYSA-N -1 0 467.934 4.751 1 0 JJAFRM CC[C@H](C)[C@H]([NH2+]CCc1nc(C(=O)[O-])cc2c3ccccc3n(Cc3ccccc3)c21)C(=O)[O-] ZINC000045289853 563184757 /nfs/dbraw/zinc/18/47/57/563184757.db2.gz HSMLFFBPTQXNQT-XDHUDOTRSA-N -1 0 459.546 4.567 1 0 JJAFRM O=C([O-])c1ccc([C@H]2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1 ZINC000045324353 563189109 /nfs/dbraw/zinc/18/91/09/563189109.db2.gz SMVFHPUYZGWBGP-SFHLNBCPSA-N -1 0 476.451 4.834 1 0 JJAFRM Cc1noc(C)c1CN1[C@@H](c2c(C)n(CC(=O)[O-])c3ccc(Cl)cc32)c2ccccc2S1(=O)=O ZINC000049116071 563202846 /nfs/dbraw/zinc/20/28/46/563202846.db2.gz QUKNTJGCLDAWDF-XMMPIXPASA-N -1 0 499.976 4.586 1 0 JJAFRM Cc1ccc(CC(=O)[O-])cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(C)c1C ZINC000059648402 563209103 /nfs/dbraw/zinc/20/91/03/563209103.db2.gz NCSFMOQPIRSCAX-NRFANRHFSA-N -1 0 474.557 4.767 1 0 JJAFRM CCCc1nn(CC(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000834065 562919121 /nfs/dbraw/zinc/91/91/21/562919121.db2.gz MGIWEBMFBKGNIZ-UHFFFAOYSA-N -1 0 470.455 4.534 1 0 JJAFRM CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2 ZINC000001535928 562920539 /nfs/dbraw/zinc/92/05/39/562920539.db2.gz XVOIIUGMYVACGS-HSZRJFAPSA-N -1 0 456.535 4.736 1 0 JJAFRM CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl ZINC000001549959 562921215 /nfs/dbraw/zinc/92/12/15/562921215.db2.gz YFJUSGDKCDQMNE-UHFFFAOYSA-N -1 0 467.956 4.570 1 0 JJAFRM COc1ccc(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000001743648 562923381 /nfs/dbraw/zinc/92/33/81/562923381.db2.gz IPULUDBNYPOANY-GOSISDBHSA-N -1 0 474.465 4.649 1 0 JJAFRM COc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000001743647 562923392 /nfs/dbraw/zinc/92/33/92/562923392.db2.gz NIKYDTDTULWRNP-GOSISDBHSA-N -1 0 474.465 4.649 1 0 JJAFRM CCOc1ccc(-n2c3nc(SCC(=O)[O-])n(-c4ccc(F)cc4)c(=O)c3sc2=S)cc1 ZINC000003026786 562926501 /nfs/dbraw/zinc/92/65/01/562926501.db2.gz BPEKCGORNZGRGQ-UHFFFAOYSA-N -1 0 489.575 4.682 3 0 JJAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1 ZINC000003975359 562931278 /nfs/dbraw/zinc/93/12/78/562931278.db2.gz JYZXGURJKNAFPT-ZWKOTPCHSA-N -1 0 469.525 4.773 1 0 in-vivo JJAFRM CCCCNC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000006467613 562937336 /nfs/dbraw/zinc/93/73/36/562937336.db2.gz QMKDXFGVHANNCT-UHFFFAOYSA-N -1 0 474.652 4.646 1 0 JJAFRM CC(=O)Nc1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)cc1 ZINC000006717762 562938195 /nfs/dbraw/zinc/93/81/95/562938195.db2.gz GVCDCTSHHCUSRI-UHFFFAOYSA-N -1 0 455.449 4.741 1 0 JJAFRM Cc1c([C@@H](c2ccc(F)cc2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000008682542 562951439 /nfs/dbraw/zinc/95/14/39/562951439.db2.gz WUFMYZLNIJTZPQ-HSZRJFAPSA-N -1 0 456.473 4.616 1 0 JJAFRM COc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@H](CCOc1ccccc1CC(=O)[O-])O2 ZINC000012358479 562959753 /nfs/dbraw/zinc/95/97/53/562959753.db2.gz DEULFYQMBVVJNA-DEOSSOPVSA-N -1 0 481.932 4.739 1 0 JJAFRM O=C([O-])c1ccccc1Cn1nnc(-c2ccc(CSc3ccc4ccccc4n3)cc2)n1 ZINC000013452769 562964846 /nfs/dbraw/zinc/96/48/46/562964846.db2.gz BKXMGNFRFQUWKU-UHFFFAOYSA-N -1 0 453.527 4.927 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(S(=O)(=O)C2CCCCC2)CCCC1 ZINC000013488132 562968193 /nfs/dbraw/zinc/96/81/93/562968193.db2.gz AUDWOIGHJBJWAG-DEOSSOPVSA-N -1 0 483.630 4.526 1 0 JJAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000013492836 562970085 /nfs/dbraw/zinc/97/00/85/562970085.db2.gz DCAJZBGJLFGTLN-UHFFFAOYSA-N -1 0 452.681 4.795 1 0 JJAFRM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583028 562975991 /nfs/dbraw/zinc/97/59/91/562975991.db2.gz GESBDHMBVRVJGS-SAKORQFFSA-N -1 0 458.643 4.645 1 0 JJAFRM CCCCC(=O)N(Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1)[C@H](C(=O)[O-])C(C)C ZINC000013742165 562987237 /nfs/dbraw/zinc/98/72/37/562987237.db2.gz HNXNDZMHTAHFIF-DEOSSOPVSA-N -1 0 475.549 4.522 1 0 JJAFRM C[C@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1 ZINC000013800134 562993804 /nfs/dbraw/zinc/99/38/04/562993804.db2.gz WYLUCLAWPOGJLR-FGEFZZPRSA-N -1 0 461.305 4.554 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(N(C)C)c2C)c1Cl ZINC000013801622 562994148 /nfs/dbraw/zinc/99/41/48/562994148.db2.gz LTANWJYONLEBSY-UHFFFAOYSA-N -1 0 483.015 4.742 1 0 JJAFRM O=C([O-])c1cc(=O)c2cccc(NC(=O)c3ccc(OCc4ccc5ccccc5n4)cc3)c2o1 ZINC000013804814 562995021 /nfs/dbraw/zinc/99/50/21/562995021.db2.gz IQSHVLQRQPQMIH-UHFFFAOYSA-N -1 0 466.449 4.871 1 0 JJAFRM CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013833955 563000719 /nfs/dbraw/zinc/00/07/19/563000719.db2.gz FQBVOLSVMZUCCC-DDVDASKDSA-N -1 0 470.516 4.850 1 0 JJAFRM CCCc1c(OCCOc2ccc3c(=O)cc(C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O ZINC000013834077 563000797 /nfs/dbraw/zinc/00/07/97/563000797.db2.gz KCLLHVKJEQSWFU-UHFFFAOYSA-N -1 0 468.502 4.762 1 0 JJAFRM CN(C)C(=O)[C@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834145 563000810 /nfs/dbraw/zinc/00/08/10/563000810.db2.gz UJIARGNAZVDZNC-HSZRJFAPSA-N -1 0 470.525 4.887 1 0 JJAFRM Cc1nn(C(C)(C)C)c2nc(C3CC3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c3ccc(F)cc3)c12 ZINC000013888058 563004188 /nfs/dbraw/zinc/00/41/88/563004188.db2.gz DULNAQMYAAMEEA-XICOBVEKSA-N -1 0 481.568 4.778 1 0 JJAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NO[C@H](CCC(=O)[O-])C2)cc1 ZINC000013915125 563004626 /nfs/dbraw/zinc/00/46/26/563004626.db2.gz DDKUBXQGJKJPEX-GGAORHGYSA-N -1 0 494.592 4.722 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCC(Nc4ccccc4)CC3)cc2)cc1 ZINC000026144868 563022231 /nfs/dbraw/zinc/02/22/31/563022231.db2.gz KHCVBQLHKXPRJT-GMLYINLCSA-N -1 0 494.613 4.765 1 0 JJAFRM CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)[O-])CC3)ccc(C(C)=O)c1CO ZINC000026144305 563022251 /nfs/dbraw/zinc/02/22/51/563022251.db2.gz AEWRVVLKZHESHF-AREMUKBSSA-N -1 0 484.589 4.913 1 0 JJAFRM O=C([O-])c1c2ncccc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026154571 563022503 /nfs/dbraw/zinc/02/25/03/563022503.db2.gz YYVWHJYWVUYJPO-UHFFFAOYSA-N -1 0 450.458 4.845 1 0 JJAFRM O=C([O-])CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccc(F)c2)c1 ZINC000026178332 563023658 /nfs/dbraw/zinc/02/36/58/563023658.db2.gz RDTMTOHCFMRNLE-UHFFFAOYSA-N -1 0 475.969 4.608 1 0 JJAFRM CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)[O-] ZINC000026475703 563028136 /nfs/dbraw/zinc/02/81/36/563028136.db2.gz CKRAIKBZLALRCB-IBGZPJMESA-N -1 0 464.440 4.798 1 0 JJAFRM O=C([O-])Cc1ccc(COCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026647261 563031837 /nfs/dbraw/zinc/03/18/37/563031837.db2.gz PCPNCWCLBSPENB-MUUNZHRXSA-N -1 0 479.020 4.891 1 0 JJAFRM O=C([O-])c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000026747517 563035038 /nfs/dbraw/zinc/03/50/38/563035038.db2.gz GRRMWBDVTRJFNS-UHFFFAOYSA-N -1 0 495.000 4.818 1 0 JJAFRM Cc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@@H]2C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000026961284 563038108 /nfs/dbraw/zinc/03/81/08/563038108.db2.gz JHDMCMMALKGBMK-HHHXNRCGSA-N -1 0 479.580 4.718 1 0 JJAFRM C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(CCCC(=O)[O-])C(=O)CCl ZINC000026980718 563038656 /nfs/dbraw/zinc/03/86/56/563038656.db2.gz QETVJZPJOLUZKT-MJHCHVAESA-N -1 0 481.004 4.652 1 0 JJAFRM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027426247 563043939 /nfs/dbraw/zinc/04/39/39/563043939.db2.gz JIFNMLAISKSHGU-CPJSRVTESA-N -1 0 455.576 4.764 1 0 JJAFRM CC[C@@]1(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426549 563043952 /nfs/dbraw/zinc/04/39/52/563043952.db2.gz PBDGWGCGORSKMS-NLFFAJNJSA-N -1 0 455.576 4.764 1 0 JJAFRM O=C([O-])[C@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1 ZINC000028138248 563057815 /nfs/dbraw/zinc/05/78/15/563057815.db2.gz RPDQRDHGKSEOQI-GOSISDBHSA-N -1 0 460.832 4.907 1 0 JJAFRM O=C([O-])CCN1c2ccccc2C(c2ccccc2F)=N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000028237485 563058514 /nfs/dbraw/zinc/05/85/14/563058514.db2.gz FJCNCSQFBAAJNR-HSZRJFAPSA-N -1 0 455.489 4.577 1 0 JJAFRM CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])nn1CC(F)(F)F ZINC000028245851 563058971 /nfs/dbraw/zinc/05/89/71/563058971.db2.gz LDTDHWZFADAKNT-UHFFFAOYSA-N -1 0 484.482 4.924 1 0 JJAFRM O=C([O-])C[C@H](c1c[nH]cn1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341019 563060435 /nfs/dbraw/zinc/06/04/35/563060435.db2.gz LXLFVCQNCZMHTO-CYBMUJFWSA-N -1 0 466.412 4.565 1 0 JJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000028563587 563069040 /nfs/dbraw/zinc/06/90/40/563069040.db2.gz DQEKFFJWMAJQJV-AREMUKBSSA-N -1 0 491.565 4.913 1 0 JJAFRM O=S(=O)([N-]N1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)[C@@H]1O)c1ccc(Cl)cc1 ZINC000028568979 563070221 /nfs/dbraw/zinc/07/02/21/563070221.db2.gz XBEDYLSMHDJNSC-OWTLUSIOSA-N -1 0 481.835 4.533 1 0 JJAFRM CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2cccc(C(=O)[O-])c2)c1=O ZINC000028569943 563070597 /nfs/dbraw/zinc/07/05/97/563070597.db2.gz MUKHNQVMUWDYRJ-UHFFFAOYSA-N -1 0 468.557 4.994 1 0 JJAFRM CC1=C(C(=O)[O-])[C@@H](c2ccc(OCCCOc3cccc4[nH]c5ccccc5c43)cc2)NC(=O)N1 ZINC000028706655 563075575 /nfs/dbraw/zinc/07/55/75/563075575.db2.gz JWLPWMIYHMSUBT-RUZDIDTESA-N -1 0 471.513 4.882 1 0 JJAFRM COc1cc(C(=O)[O-])ccc1Cc1cn(C)c2ccc(C(=O)NC[C@@H](C)CC(F)(F)F)cc12 ZINC000028757024 563077869 /nfs/dbraw/zinc/07/78/69/563077869.db2.gz CPWMAQIDWHBULX-AWEZNQCLSA-N -1 0 462.468 4.794 1 0 JJAFRM COc1cc(OC)nc(C[C@@H](C(=O)[O-])[C@](C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1 ZINC000028757382 563077885 /nfs/dbraw/zinc/07/78/85/563077885.db2.gz PWSKRNZJMABAOX-HFZDXXHNSA-N -1 0 450.535 4.855 1 0 JJAFRM O=C([O-])CCc1c(-c2ccccc2)ccc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028771912 563079165 /nfs/dbraw/zinc/07/91/65/563079165.db2.gz DHJAJZNQFIOXJY-HXUWFJFHSA-N -1 0 469.990 4.860 1 0 JJAFRM CCC[C@@H](C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000028973540 563089852 /nfs/dbraw/zinc/08/98/52/563089852.db2.gz SGQUQTNEKICYNL-BJKOFHAPSA-N -1 0 486.593 4.741 1 0 JJAFRM O=C([O-])CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000029405046 563102739 /nfs/dbraw/zinc/10/27/39/563102739.db2.gz CRKZSWJQTBJEPC-UHFFFAOYSA-N -1 0 452.507 4.647 1 0 JJAFRM CCCc1c(O)c(C=O)ccc1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@@H](C(=O)[O-])O2 ZINC000029544459 563105865 /nfs/dbraw/zinc/10/58/65/563105865.db2.gz SGWBZOIZZYDRAC-QHCPKHFHSA-N -1 0 484.545 4.766 1 0 JJAFRM CCCCCNC(=O)[C@@H]1COC(c2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)=N1 ZINC000029565473 563107311 /nfs/dbraw/zinc/10/73/11/563107311.db2.gz DXYMWUNZRNBQSM-XFTAGSCBSA-N -1 0 463.578 4.610 1 0 JJAFRM O=C(Nc1nnn[n-]1)c1cnn2c1ncc(-c1ccc(OCc3ccccc3)cc1)c2C1CCCCC1 ZINC000034820053 563116568 /nfs/dbraw/zinc/11/65/68/563116568.db2.gz DWYAPXKFZFRAPJ-UHFFFAOYSA-N -1 0 494.559 4.788 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1ccc(OC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000036176326 563123349 /nfs/dbraw/zinc/12/33/49/563123349.db2.gz RDLIGIFXVBIQGT-UHFFFAOYSA-N -1 0 471.579 4.601 1 0 JJAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OCCCn1nnc2cc(CC(=O)[O-])ccc21 ZINC000037866922 563131105 /nfs/dbraw/zinc/13/11/05/563131105.db2.gz CQTCWVWUQDCTSG-UHFFFAOYSA-N -1 0 462.428 4.640 1 0 JJAFRM COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)[O-] ZINC000038217880 563133419 /nfs/dbraw/zinc/13/34/19/563133419.db2.gz WYTXJLWGOIYXTG-UHFFFAOYSA-N -1 0 491.544 4.764 1 0 JJAFRM C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)[O-] ZINC000038471554 563134627 /nfs/dbraw/zinc/13/46/27/563134627.db2.gz MLEARJUUBALWHW-NEBTWWGOSA-N -1 0 464.562 4.744 1 0 JJAFRM Cc1cc(NC(=O)CC(=O)[O-])c2c(c1Oc1ccc(O)c(CCc3ccccc3O)c1)CCC2 ZINC000038480906 563134879 /nfs/dbraw/zinc/13/48/79/563134879.db2.gz BITJEJPTAJQZLS-UHFFFAOYSA-N -1 0 461.514 4.886 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)[O-])c3)c3nc(C)ccc23)cc1 ZINC000040380643 563137667 /nfs/dbraw/zinc/13/76/67/563137667.db2.gz JJDKIMFXBUCKOH-SFHVURJKSA-N -1 0 458.514 4.793 1 0 JJAFRM Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)[O-])c1 ZINC000040425282 563143098 /nfs/dbraw/zinc/14/30/98/563143098.db2.gz LQDCBONSFOEGGS-UHFFFAOYSA-N -1 0 468.918 4.791 1 0 JJAFRM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2C(=O)[O-])cc1 ZINC000040752815 563147726 /nfs/dbraw/zinc/14/77/26/563147726.db2.gz VSDBEJANRNRWLX-UHFFFAOYSA-N -1 0 454.548 4.601 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCOc2ccc(CCC(=O)[O-])cc2)cc1 ZINC000040914397 563155194 /nfs/dbraw/zinc/15/51/94/563155194.db2.gz XVXUJTPNKSHCKG-UHFFFAOYSA-N -1 0 475.585 4.795 1 0 JJAFRM CC(=O)N(Cc1nc(-c2ccccc2)oc1C)Cc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1 ZINC000040917331 563155894 /nfs/dbraw/zinc/15/58/94/563155894.db2.gz QWVMMWLVLYZWJO-VWLOTQADSA-N -1 0 457.530 4.869 1 0 JJAFRM O=C([O-])c1cc(N(Cc2ccc(Br)s2)Cc2ccc(Br)s2)[nH]n1 ZINC000043059908 563165663 /nfs/dbraw/zinc/16/56/63/563165663.db2.gz XTRPMODDYDRAEM-UHFFFAOYSA-N -1 0 477.203 4.963 1 0 JJAFRM Cc1cc(Cc2ccc(S(=O)(=O)c3cc4c(cc3[O-])CCN(C)CC4)cc2)ccc1Cl ZINC000045201431 563178178 /nfs/dbraw/zinc/17/81/78/563178178.db2.gz WPDWUGOFJWXRKB-UHFFFAOYSA-N -1 0 456.007 4.808 1 0 JJAFRM O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045255330 563182622 /nfs/dbraw/zinc/18/26/22/563182622.db2.gz CIBVEIXTWJXKQL-UHFFFAOYSA-N -1 0 467.934 4.751 1 0 JJAFRM CCN1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccoc2)CC1 ZINC000045369067 563193536 /nfs/dbraw/zinc/19/35/36/563193536.db2.gz RUNGOSGEIDQARZ-UHFFFAOYSA-N -1 0 463.578 4.811 1 0 JJAFRM O=C([O-])C1=C(NC(=O)CCc2ccc(-c3ccc(O)cc3)cc2)CC[C@@H](c2cccnc2F)C1 ZINC000049048220 563199605 /nfs/dbraw/zinc/19/96/05/563199605.db2.gz CHKUMLQAKBGMAW-HXUWFJFHSA-N -1 0 460.505 4.949 1 0 JJAFRM Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c(C)c1 ZINC000049049647 563199832 /nfs/dbraw/zinc/19/98/32/563199832.db2.gz OLAPRRPHWILKIM-UHFFFAOYSA-N -1 0 450.535 4.779 1 0 JJAFRM [NH3+][C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)COP(=O)([O-])[O-] ZINC000049069332 563201015 /nfs/dbraw/zinc/20/10/15/563201015.db2.gz DZBUZOQYHZEZEQ-QHCPKHFHSA-N -1 0 477.881 4.531 1 0 JJAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1 ZINC000049088297 563201664 /nfs/dbraw/zinc/20/16/64/563201664.db2.gz QKANMMQGZZPRTO-UHFFFAOYSA-N -1 0 464.396 4.592 1 0 JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H]3CCC[C@H](Nc4ccccc4)C3)cc2)cc1 ZINC000034801743 581097376 /nfs/dbraw/zinc/09/73/76/581097376.db2.gz LJNWPYWHBAYDNO-VIICAESSSA-N -1 0 494.613 4.765 1 0 JJAFRM C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@](C)(CC(=O)[O-])[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000095918594 560054922 /nfs/dbraw/zinc/05/49/22/560054922.db2.gz OTCSBULKTTUVHL-NNSHANSTSA-N -1 0 460.611 4.649 1 0 biogenic,in-vitro JJAFRM CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c(CC=C(C)C)c1O ZINC000013380623 560215898 /nfs/dbraw/zinc/21/58/98/560215898.db2.gz VHWVAUMYWMFFFU-UHFFFAOYSA-N -1 0 472.534 4.817 1 0 biogenic,in-vitro JJAFRM CCNC(=S)NCc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1 ZINC000001486259 562920139 /nfs/dbraw/zinc/92/01/39/562920139.db2.gz NBIDJUBXXBVYCW-BQYQJAHWSA-N -1 0 491.400 4.809 1 0 JJAFRM COc1ccc(Cc2c(=O)c3ccccc3n(Cc3cc4c(cc3Cl)OCO4)c2C(=O)[O-])cc1 ZINC000001486332 562920173 /nfs/dbraw/zinc/92/01/73/562920173.db2.gz OHOYXYZJNVSPTJ-UHFFFAOYSA-N -1 0 477.900 4.730 1 0 JJAFRM C[C@H](CNc1cccc(-c2ccc(C(=O)[O-])cc2C(=O)[O-])c1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000001487703 562920288 /nfs/dbraw/zinc/92/02/88/562920288.db2.gz DNYHEVPHQAGYME-CMJOXMDJSA-N -1 0 468.937 4.527 1 0 JJAFRM CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000001886619 562924012 /nfs/dbraw/zinc/92/40/12/562924012.db2.gz MJRFIGQFQGLIDT-XDJHFCHBSA-N -1 0 454.534 4.535 1 0 JJAFRM COc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000006041471 562936721 /nfs/dbraw/zinc/93/67/21/562936721.db2.gz PRPUBBKCAZURSJ-IHTOGBRLSA-N -1 0 488.565 4.505 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)[O-] ZINC000008829523 562955018 /nfs/dbraw/zinc/95/50/18/562955018.db2.gz UHBVLBSCOSTTAV-OAQYLSRUSA-N -1 0 477.344 4.942 3 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3C)CCCC2)C(=O)[O-])cc1 ZINC000013445301 562964063 /nfs/dbraw/zinc/96/40/63/562964063.db2.gz QRGLWLIXNHRUSY-DEOSSOPVSA-N -1 0 458.558 4.690 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc(C)nc3)CCCC2)C(=O)[O-])cc1 ZINC000013445307 562964075 /nfs/dbraw/zinc/96/40/75/562964075.db2.gz GZMUQYDHCNSVFL-DEOSSOPVSA-N -1 0 458.558 4.690 1 0 JJAFRM COc1cc(C(=O)[O-])ccc1Cn1nnnc1-c1cccc(/C=C/c2ccc3ccccc3n2)c1 ZINC000013452812 562964820 /nfs/dbraw/zinc/96/48/20/562964820.db2.gz DRTNNJNEIDIKAQ-UKTHLTGXSA-N -1 0 463.497 4.814 1 0 JJAFRM CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@H]2OC(=O)[N-]C2=O)c1 ZINC000013553671 562973400 /nfs/dbraw/zinc/97/34/00/562973400.db2.gz OPQJUFLWHVVYLE-WWYLULBNSA-N -1 0 467.562 4.813 1 0 JJAFRM CC(c1ccccc1)(c1ccccc1)[S@@](=O)CCc1c(CO)oc2c1cccc2OCC(=O)[O-] ZINC000013671568 562982553 /nfs/dbraw/zinc/98/25/53/562982553.db2.gz DXCPCVCLYSNPIY-UUWRZZSWSA-N -1 0 478.566 4.643 1 0 JJAFRM O=C([O-])CC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733217 562985544 /nfs/dbraw/zinc/98/55/44/562985544.db2.gz CDTZYZWEPCKHSB-QFSHWATDSA-N -1 0 470.978 4.553 1 0 JJAFRM O=C([O-])c1ccc(CCNC(=O)[C@H]2CCc3ccc(OCc4ccc5ccccc5n4)cc3O2)cc1 ZINC000013804829 562995045 /nfs/dbraw/zinc/99/50/45/562995045.db2.gz PWNUXYDNWCWJTG-AREMUKBSSA-N -1 0 482.536 4.565 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2/C=C/c2cc3c(cc2C)OCO3)c1Br ZINC000013815853 562996435 /nfs/dbraw/zinc/99/64/35/562996435.db2.gz NCSPDGBPJJGGDT-ONEGZZNKSA-N -1 0 483.365 4.815 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(F)cccc1F ZINC000013817696 562996849 /nfs/dbraw/zinc/99/68/49/562996849.db2.gz KMIXWXYVZMCKPN-SFHVURJKSA-N -1 0 493.293 4.950 1 0 JJAFRM CCCCc1nc(I)c(CO)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013823684 562997996 /nfs/dbraw/zinc/99/79/96/562997996.db2.gz ZDYQKPQVQADART-UHFFFAOYSA-N -1 0 490.341 4.736 1 0 JJAFRM Cc1cccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1 ZINC000013833934 563000607 /nfs/dbraw/zinc/00/06/07/563000607.db2.gz AHWZEKXSJHDUBC-RTBURBONSA-N -1 0 480.458 4.660 1 0 JJAFRM O=C(C1=C2C(=C([O-])N(c3ccc(Cl)c(Cl)c3)C2O)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000013915975 563004616 /nfs/dbraw/zinc/00/46/16/563004616.db2.gz WMWJWVVDNQAKMI-LNRXMEIDSA-N -1 0 465.336 4.695 1 0 JJAFRM Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc([O-])cc1F ZINC000014945554 563006666 /nfs/dbraw/zinc/00/66/66/563006666.db2.gz LMRZWFITLLJWPB-UHFFFAOYSA-N -1 0 462.239 4.669 1 0 JJAFRM CC[C@H](NC(=O)c1cc(C(C)=O)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000026674305 563033480 /nfs/dbraw/zinc/03/34/80/563033480.db2.gz UOXFSVKXWRHTJN-QHCPKHFHSA-N -1 0 450.560 4.880 1 0 JJAFRM Cn1c(COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(Sc3ccccc3)nc21 ZINC000026830088 563036192 /nfs/dbraw/zinc/03/61/92/563036192.db2.gz YADFTYIZGLYJJX-IBGZPJMESA-N -1 0 476.583 4.593 1 0 JJAFRM O=c1[n-]c(=O)n(C/C=C/c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1 ZINC000027092747 563039640 /nfs/dbraw/zinc/03/96/40/563039640.db2.gz QDBPJVCXGUVWLH-OWOJBTEDSA-N -1 0 460.330 4.872 1 0 JJAFRM O=C(COc1ccc(C(=O)[O-])cc1)COc1ccc(S(=O)(=O)CCCCCc2ccccc2)cc1 ZINC000027186500 563040836 /nfs/dbraw/zinc/04/08/36/563040836.db2.gz NALUGGRDJMWBNK-UHFFFAOYSA-N -1 0 496.581 4.598 1 0 JJAFRM CCCCC[C@H]1CCC[C@@H](Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)[O-])cccn23)C1 ZINC000027198648 563041312 /nfs/dbraw/zinc/04/13/12/563041312.db2.gz QOJNNCCYNBNWIG-ZWKOTPCHSA-N -1 0 456.583 4.562 1 0 JJAFRM CCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)n1 ZINC000027623195 563047334 /nfs/dbraw/zinc/04/73/34/563047334.db2.gz JYWDWTWKTYLBED-NUGSKGIGSA-N -1 0 477.561 4.970 1 0 JJAFRM CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c([O-])cc(=O)oc4c3)nc(N)c12 ZINC000027901021 563053322 /nfs/dbraw/zinc/05/33/22/563053322.db2.gz WOAMSMJRJDZDED-UHFFFAOYSA-N -1 0 484.299 4.871 1 0 JJAFRM O=C([O-])[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 ZINC000028133430 563057428 /nfs/dbraw/zinc/05/74/28/563057428.db2.gz ATVQILBXEHQCST-PMACEKPBSA-N -1 0 455.297 4.955 1 0 JJAFRM O=C([O-])Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CC[C@@H](c1ccccc1)C2 ZINC000028344943 563060735 /nfs/dbraw/zinc/06/07/35/563060735.db2.gz JVCSHQZQQLERFB-GOSISDBHSA-N -1 0 478.545 4.938 1 0 JJAFRM COc1cccc2c1c1ccccc1n2CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])cc1 ZINC000028706638 563075579 /nfs/dbraw/zinc/07/55/79/563075579.db2.gz YOSYIUMSAAJACT-RUZDIDTESA-N -1 0 471.513 4.595 1 0 JJAFRM CCCCc1nc(CC(=O)OC)c(Cl)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000028761465 563078269 /nfs/dbraw/zinc/07/82/69/563078269.db2.gz AWNHQIPGBLQOCP-UHFFFAOYSA-N -1 0 483.952 4.593 1 0 JJAFRM C[C@@H](O)c1cc(S(C)(=O)=O)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821735 563080763 /nfs/dbraw/zinc/08/07/63/563080763.db2.gz WYSFYSZKCNDVLL-MFLXSWDHSA-N -1 0 460.979 4.775 1 0 JJAFRM CCO[C@@H](Cc1ccc(OC[C@H](OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822032 563080978 /nfs/dbraw/zinc/08/09/78/563080978.db2.gz DZAUZMTZRSMYAI-DQEYMECFSA-N -1 0 479.598 4.930 1 0 JJAFRM CC(C)C[C@@]1(CO)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822545 563081138 /nfs/dbraw/zinc/08/11/38/563081138.db2.gz QZUDTWGAMUFXHH-CDXJDZJCSA-N -1 0 455.498 4.832 1 0 JJAFRM CNC(=O)[C@@H](NC(=O)[C@H](CC1CC1)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C ZINC000028973588 563089878 /nfs/dbraw/zinc/08/98/78/563089878.db2.gz XSVPQCFQSHEEQW-JWQCQUIFSA-N -1 0 498.604 4.741 1 0 JJAFRM O=C([O-])c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)o2)n1 ZINC000029136080 563098137 /nfs/dbraw/zinc/09/81/37/563098137.db2.gz FQUUDBPRGWOYTB-UHFFFAOYSA-N -1 0 497.551 4.750 1 0 JJAFRM O=C1[N-]C(=O)[C@@H](Cc2ccc(OCCc3oc(-c4ccccc4)nc3Cc3ccccc3)cc2)O1 ZINC000029337720 563100795 /nfs/dbraw/zinc/10/07/95/563100795.db2.gz WLUCKNVHXOCATF-RUZDIDTESA-N -1 0 468.509 4.731 1 0 JJAFRM CCCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029392654 563101873 /nfs/dbraw/zinc/10/18/73/563101873.db2.gz AHUCLXPTYRCYLQ-LVZFUZTISA-N -1 0 485.592 4.829 1 0 JJAFRM O=C([O-])CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000029409574 563103090 /nfs/dbraw/zinc/10/30/90/563103090.db2.gz MUXVVHHGPZKOAK-UHFFFAOYSA-N -1 0 470.497 4.786 1 0 JJAFRM O=C1C[C@@H](c2nnn[n-]2)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029411123 563103172 /nfs/dbraw/zinc/10/31/72/563103172.db2.gz LGLNPUXSMUAKSS-SANMLTNESA-N -1 0 479.496 4.612 1 0 JJAFRM Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)[O-])cc1 ZINC000029412204 563103340 /nfs/dbraw/zinc/10/33/40/563103340.db2.gz HOLZDDPAUNSDQY-UHFFFAOYSA-N -1 0 466.534 4.955 1 0 JJAFRM CCCc1c(OCCCCCOc2ccc3c(c2)O[C@@H](C(=O)[O-])CC3)ccc(C(C)=O)c1O ZINC000029546491 563106027 /nfs/dbraw/zinc/10/60/27/563106027.db2.gz CAWYJLBGABTYMK-HSZRJFAPSA-N -1 0 456.535 4.954 1 0 JJAFRM COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)[O-])cn2[C@H](CO)C(C)(C)C ZINC000033818075 563110864 /nfs/dbraw/zinc/11/08/64/563110864.db2.gz FAWOLVVGBUHQJA-HXUWFJFHSA-N -1 0 461.917 4.671 1 0 JJAFRM Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717808 563114787 /nfs/dbraw/zinc/11/47/87/563114787.db2.gz GVNZTMIFBDSOFE-QHCPKHFHSA-N -1 0 476.451 4.862 1 0 JJAFRM O=C([O-])[C@H]1CCN(c2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cn2)C1 ZINC000034804124 563116452 /nfs/dbraw/zinc/11/64/52/563116452.db2.gz QHDHUEIPKWBLKG-LBPRGKRZSA-N -1 0 480.443 4.526 1 0 JJAFRM COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242488 563124929 /nfs/dbraw/zinc/12/49/29/563124929.db2.gz BLQRRTMBZPZHCY-DLGASCEXSA-N -1 0 469.534 4.567 1 0 JJAFRM Cc1c(CC(=O)[O-])c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C ZINC000038473037 563134783 /nfs/dbraw/zinc/13/47/83/563134783.db2.gz CLCVZIUBJHRUGU-NRFANRHFSA-N -1 0 484.552 4.850 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCC[C@H]1CC(=O)[O-] ZINC000038578038 563135157 /nfs/dbraw/zinc/13/51/57/563135157.db2.gz XYLHWYSIVHTCSV-LBPRGKRZSA-N -1 0 495.420 4.706 1 0 JJAFRM CN(C[C@H](Oc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000038942269 563135779 /nfs/dbraw/zinc/13/57/79/563135779.db2.gz YZCFQGJWMZCZCY-XZOQPEGZSA-N -1 0 473.554 4.978 1 0 JJAFRM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(C(=O)[O-])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000040164363 563137034 /nfs/dbraw/zinc/13/70/34/563137034.db2.gz JIFNDZCDNLFAKC-YAODFNMUSA-N -1 0 464.687 4.865 1 0 endogenous,in-man JJAFRM CCc1ccccc1C(=O)N([C@H](Cc1ccc(Cl)cc1)C(=O)[O-])C1CCC2(CC1)OCCO2 ZINC000040380131 563137507 /nfs/dbraw/zinc/13/75/07/563137507.db2.gz UFMKJQSKQYPPGV-HSZRJFAPSA-N -1 0 471.981 4.726 1 0 JJAFRM COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)[O-])cc1 ZINC000040421027 563141434 /nfs/dbraw/zinc/14/14/34/563141434.db2.gz JTBSHNBPENRZHH-UHFFFAOYSA-N -1 0 452.507 4.957 1 0 JJAFRM Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1O ZINC000042889001 563163389 /nfs/dbraw/zinc/16/33/89/563163389.db2.gz ONHNSNLGKLENBX-SFHVURJKSA-N -1 0 464.896 4.518 1 0 JJAFRM CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc12 ZINC000043014325 563164420 /nfs/dbraw/zinc/16/44/20/563164420.db2.gz PEOWGCZHIMSTFM-FQEVSTJZSA-N -1 0 478.592 4.647 1 0 JJAFRM O=C([O-])c1c(Cl)cccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045255866 563182613 /nfs/dbraw/zinc/18/26/13/563182613.db2.gz XQTCQKKJWMOCPW-UHFFFAOYSA-N -1 0 467.934 4.751 1 0 JJAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2cccc(C(F)(F)F)c2[nH]1 ZINC000045285163 563183774 /nfs/dbraw/zinc/18/37/74/563183774.db2.gz NQABWEOIKUNDIT-NRFANRHFSA-N -1 0 495.457 4.865 1 0 JJAFRM Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1O ZINC000045495023 563195500 /nfs/dbraw/zinc/19/55/00/563195500.db2.gz ONHNSNLGKLENBX-GOSISDBHSA-N -1 0 464.896 4.518 1 0 JJAFRM O=C([O-])C1=C(NC(=O)CCc2ccc(-c3ccc(O)cc3)cc2)CC[C@H](c2cccnc2F)C1 ZINC000049048224 563199624 /nfs/dbraw/zinc/19/96/24/563199624.db2.gz CHKUMLQAKBGMAW-FQEVSTJZSA-N -1 0 460.505 4.949 1 0 JJAFRM COc1cc([C@H]2CC(c3c([O-])c4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC ZINC000049115930 563202890 /nfs/dbraw/zinc/20/28/90/563202890.db2.gz LHVVNGFUFWQHPM-HXUWFJFHSA-N -1 0 472.497 4.880 1 0 JJAFRM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)OC1O)COS(=O)(=O)[O-] ZINC000059204431 563208924 /nfs/dbraw/zinc/20/89/24/563208924.db2.gz UTGHYWBAVNHHJG-DKBPJWHKSA-N -1 0 484.655 4.973 1 0 JJAFRM CC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)[O-])cs2)CCC1 ZINC000059784208 563209215 /nfs/dbraw/zinc/20/92/15/563209215.db2.gz JSUUDWPORGQXHO-QRBHQTINSA-N -1 0 468.641 4.668 1 0 JJAFRM C[C@@H](C(=O)c1ccc[nH]1)[C@H]1O[C@@]2(CC[C@@H](C)[C@@H](Cc3nc4c(ccc(O)c4C(=O)[O-])o3)O2)CC[C@H]1C ZINC000014850562 560227162 /nfs/dbraw/zinc/22/71/62/560227162.db2.gz DXLFHVNETQTLLA-WEEWZKFZSA-N -1 0 496.560 4.948 1 0 in-vitro JJAFRM COc1cc(CCC[C@H]2SC(=O)[N-]C2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000001485451 562920185 /nfs/dbraw/zinc/92/01/85/562920185.db2.gz VSQBRHCOFQIKSC-OAQYLSRUSA-N -1 0 452.532 4.912 1 0 JJAFRM CCc1cc2c(cc1Cn1c3ccccc3c(=O)c(Cc3ccc(OC)cc3)c1C(=O)[O-])OCO2 ZINC000001486340 562920249 /nfs/dbraw/zinc/92/02/49/562920249.db2.gz OCGKQKTXDZKBQG-UHFFFAOYSA-N -1 0 471.509 4.639 1 0 JJAFRM O=C([O-])C=Cc1ccc(-c2nc3c([nH]2)n(CC2CCCCC2)c(=O)n(CC2CCCCC2)c3=O)cc1 ZINC000001544217 562920931 /nfs/dbraw/zinc/92/09/31/562920931.db2.gz LERWZBXJAOSNBN-DTQAZKPQSA-N -1 0 490.604 4.812 1 0 JJAFRM COc1ccc(C(=O)C[C@@H](c2ccc(OC)c(OC)c2)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000002035095 562924624 /nfs/dbraw/zinc/92/46/24/562924624.db2.gz XZHBYYZYTIEPLA-IBGZPJMESA-N -1 0 490.508 4.938 1 0 JJAFRM Cc1c2cc3c(cc2oc(=O)c1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])occ3C(C)(C)C ZINC000002123298 562924777 /nfs/dbraw/zinc/92/47/77/562924777.db2.gz ZBFPZTIBQSFXMD-QFIPXVFZSA-N -1 0 475.541 4.890 1 0 JJAFRM CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)[O-])ccc21 ZINC000002659457 562925794 /nfs/dbraw/zinc/92/57/94/562925794.db2.gz ILFXWPFVLVLRCY-UHFFFAOYSA-N -1 0 470.558 4.998 3 0 JJAFRM Cc1c(CC(=O)[O-])c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 ZINC000003988877 562931691 /nfs/dbraw/zinc/93/16/91/562931691.db2.gz FAFWNGSTCOBJKT-NRFANRHFSA-N -1 0 470.525 4.542 1 0 JJAFRM CCCCCCn1c(CCc2ccc(OC(C)(C)C(=O)[O-])cc2)nn(Cc2cccc(OC)c2)c1=O ZINC000012358345 562959636 /nfs/dbraw/zinc/95/96/36/562959636.db2.gz MBBHBQQBNLSENT-UHFFFAOYSA-N -1 0 495.620 4.709 1 0 JJAFRM O=C([O-])Cc1cccc(OCC[C@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000012358442 562959668 /nfs/dbraw/zinc/95/96/68/562959668.db2.gz MBDFAHJHFPIDJD-HSZRJFAPSA-N -1 0 451.906 4.730 1 0 JJAFRM COc1cc(C(=O)[O-])ccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1 ZINC000013452808 562964834 /nfs/dbraw/zinc/96/48/34/562964834.db2.gz SAVKWUIKTGHPEM-UKTHLTGXSA-N -1 0 463.497 4.814 1 0 JJAFRM CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2)c1 ZINC000013488332 562968275 /nfs/dbraw/zinc/96/82/75/562968275.db2.gz AXFVHISBVMLEMF-DEOSSOPVSA-N -1 0 475.545 4.807 1 0 JJAFRM CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OC3CCCC3)C(=O)[O-])cc2)c1 ZINC000013488331 562968282 /nfs/dbraw/zinc/96/82/82/562968282.db2.gz SEVMOMXKNHEDMT-QFIPXVFZSA-N -1 0 453.539 4.550 1 0 JJAFRM CC(C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000013520469 562970775 /nfs/dbraw/zinc/97/07/75/562970775.db2.gz PJENHTMXBGYAQN-OYLFLEFRSA-N -1 0 494.378 4.769 1 0 JJAFRM CC(C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000013520474 562970838 /nfs/dbraw/zinc/97/08/38/562970838.db2.gz PJENHTMXBGYAQN-IZHWHUGBSA-N -1 0 494.378 4.769 1 0 JJAFRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559248 562974788 /nfs/dbraw/zinc/97/47/88/562974788.db2.gz ZUOBXCIPMDWWFZ-HXUWFJFHSA-N -1 0 474.369 4.895 1 0 JJAFRM CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)[N-]c1onc(C)c1Cl ZINC000013560330 562975332 /nfs/dbraw/zinc/97/53/32/562975332.db2.gz JVLWFOCFTARHQQ-UHFFFAOYSA-N -1 0 481.983 4.879 1 0 JJAFRM CN(C)C(=O)CN(C)C(=O)Cn1c2ccc(C(=O)[O-])cc2c(C2CCCCC2)c1-c1ccccc1 ZINC000013646610 562980739 /nfs/dbraw/zinc/98/07/39/562980739.db2.gz JHWMJUWNHCXRMB-UHFFFAOYSA-N -1 0 475.589 4.601 1 0 JJAFRM CCN1c2ncc(CCOc3cccc4c(C(=O)[O-])cccc34)cc2C(=O)N(C)c2cccnc21 ZINC000013671788 562982541 /nfs/dbraw/zinc/98/25/41/562982541.db2.gz RGXWYMLZSKCYEW-UHFFFAOYSA-N -1 0 468.513 4.698 1 0 JJAFRM CCCCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682631 562984292 /nfs/dbraw/zinc/98/42/92/562984292.db2.gz ZVJPTTYECVNKHY-UHFFFAOYSA-N -1 0 456.427 4.838 1 0 JJAFRM CC[C@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000013743231 562987655 /nfs/dbraw/zinc/98/76/55/562987655.db2.gz UAAYYKMYQJYAMU-MAUKXSAKSA-N -1 0 466.534 4.892 1 0 JJAFRM CCCC[C@@H](C[C@@H](CCc1ccc([C@H]2CCCO2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000013761388 562989888 /nfs/dbraw/zinc/98/98/88/562989888.db2.gz YKOGGKVKSNWIHK-UEQSERJNSA-N -1 0 488.669 4.645 1 0 JJAFRM Cc1cc(C)nc(O[C@@H](C(=O)[O-])C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1 ZINC000013799606 562993780 /nfs/dbraw/zinc/99/37/80/562993780.db2.gz VWXMUZZYWKEWJY-SANMLTNESA-N -1 0 484.552 4.834 1 0 JJAFRM CC(=O)Oc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c1C ZINC000013801636 562994099 /nfs/dbraw/zinc/99/40/99/562994099.db2.gz ONUUTOGWBHNELU-UHFFFAOYSA-N -1 0 497.982 4.602 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2COc2ccc(C)cc2C)c1Br ZINC000013815842 562996421 /nfs/dbraw/zinc/99/64/21/562996421.db2.gz PSFPUHKZCRACEN-UHFFFAOYSA-N -1 0 457.371 4.804 1 0 JJAFRM CCCCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832284 562999625 /nfs/dbraw/zinc/99/96/25/562999625.db2.gz GRIMYPQEIIHKDQ-UHFFFAOYSA-N -1 0 467.533 4.842 1 0 JJAFRM Cc1ccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1 ZINC000013833937 563000603 /nfs/dbraw/zinc/00/06/03/563000603.db2.gz SZDMFWDZIPEBPI-RTBURBONSA-N -1 0 480.458 4.660 1 0 JJAFRM CC(C)c1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013889359 563004318 /nfs/dbraw/zinc/00/43/18/563004318.db2.gz CWAJRBWTAQUKPD-ITWZMISCSA-N -1 0 489.547 4.926 1 0 JJAFRM [NH3+][C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)[O-] ZINC000013912563 563004548 /nfs/dbraw/zinc/00/45/48/563004548.db2.gz BCMKQOREHHIJIN-RJVBPIPUSA-N -1 0 457.526 4.676 1 0 JJAFRM COc1ncc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])cc2)c(OC)n1 ZINC000014977091 563010460 /nfs/dbraw/zinc/01/04/60/563010460.db2.gz SWENZDIIKXTYTP-IBGZPJMESA-N -1 0 464.518 4.513 1 0 JJAFRM COc1cccc(OC)c1-c1ccc(C[C@@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)[O-])cc1 ZINC000026285041 563025532 /nfs/dbraw/zinc/02/55/32/563025532.db2.gz LPTLKRBMBJHFHY-HSZRJFAPSA-N -1 0 473.569 4.995 1 0 JJAFRM CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)[O-] ZINC000026470023 563027952 /nfs/dbraw/zinc/02/79/52/563027952.db2.gz TWCAQPUTMNMHKG-SFHVURJKSA-N -1 0 450.413 4.755 1 0 JJAFRM CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NCC(=O)[O-])cc3OC)c2c1 ZINC000026500577 563029015 /nfs/dbraw/zinc/02/90/15/563029015.db2.gz IKGUUVILAHJQPG-SFHVURJKSA-N -1 0 479.577 4.668 1 0 JJAFRM C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026574814 563030321 /nfs/dbraw/zinc/03/03/21/563030321.db2.gz LYCOBXYOJHRGHA-NYFANUNVSA-N -1 0 459.567 4.827 1 0 JJAFRM CSc1cccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)c(C)o2)c1 ZINC000026576902 563030664 /nfs/dbraw/zinc/03/06/64/563030664.db2.gz IMMIUMBBAGRLIC-HXUWFJFHSA-N -1 0 454.573 4.888 1 0 JJAFRM CC[C@H](NC(=O)c1cc(OCN(C)C)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000026716447 563033697 /nfs/dbraw/zinc/03/36/97/563033697.db2.gz XFVPPHQCTDOLGO-DEOSSOPVSA-N -1 0 481.618 4.575 1 0 JJAFRM COc1ccc([C@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@H](O)C[C@@H](O)CC(=O)[O-])cc1 ZINC000026744648 563034873 /nfs/dbraw/zinc/03/48/73/563034873.db2.gz IEMSSGCNYIGNPI-NOTUOJBMSA-N -1 0 482.548 4.597 1 0 JJAFRM CCC(C)(C)OC(=O)[C@H](c1cc(C)cc(C)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-])C1CCCCC1 ZINC000026745153 563034953 /nfs/dbraw/zinc/03/49/53/563034953.db2.gz RMQCSWXMHKVTBQ-LGVFNWMJSA-N -1 0 478.626 4.665 1 0 JJAFRM COC(=O)[C@@H](Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)[O-] ZINC000027095189 563039727 /nfs/dbraw/zinc/03/97/27/563039727.db2.gz VDQRCWMYDWTXDN-NRFANRHFSA-N -1 0 454.563 4.910 1 0 JJAFRM O=C(COc1ccc(C(=O)[O-])cc1)COc1ccc(C(=O)OCCCCCc2ccccc2)cc1 ZINC000027193724 563041065 /nfs/dbraw/zinc/04/10/65/563041065.db2.gz OROHSRCUYQTVBD-UHFFFAOYSA-N -1 0 476.525 4.982 1 0 JJAFRM CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027425133 563043865 /nfs/dbraw/zinc/04/38/65/563043865.db2.gz WBOOERRGGVUMFH-QFQXNSOFSA-N -1 0 483.586 4.594 1 0 JJAFRM CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)[O-] ZINC000027425916 563043968 /nfs/dbraw/zinc/04/39/68/563043968.db2.gz QRPJKDFOVPEXGU-QFIPXVFZSA-N -1 0 470.978 4.917 1 0 JJAFRM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027426242 563043973 /nfs/dbraw/zinc/04/39/73/563043973.db2.gz JIFNMLAISKSHGU-NBGIEHNGSA-N -1 0 455.576 4.764 1 0 JJAFRM O=C([O-])CCC/C=C(/c1cccnc1)c1cccc(CCCNS(=O)(=O)c2ccccc2)c1 ZINC000027758600 563051423 /nfs/dbraw/zinc/05/14/23/563051423.db2.gz WHSSOYNNHOWWJE-MFKUBSTISA-N -1 0 464.587 4.679 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br ZINC000028011370 563054751 /nfs/dbraw/zinc/05/47/51/563054751.db2.gz DQEQKWIRFOZGIA-DUXPYHPUSA-N -1 0 469.338 4.507 1 0 JJAFRM O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2 ZINC000028397148 563063860 /nfs/dbraw/zinc/06/38/60/563063860.db2.gz PQYGSGMXFJNDPV-HSZRJFAPSA-N -1 0 490.648 4.533 1 0 JJAFRM CC1=C(C(=O)[O-])[C@H](c2ccc(OCCCOc3cccc4[nH]c5ccccc5c43)cc2)NC(=O)N1 ZINC000028706658 563075542 /nfs/dbraw/zinc/07/55/42/563075542.db2.gz JWLPWMIYHMSUBT-VWLOTQADSA-N -1 0 471.513 4.882 1 0 JJAFRM COc1cc(C(=O)[O-])ccc1Cc1cn(C)c2ccc(C(=O)NC[C@H](C)CC(F)(F)F)cc12 ZINC000028757027 563077864 /nfs/dbraw/zinc/07/78/64/563077864.db2.gz CPWMAQIDWHBULX-CQSZACIVSA-N -1 0 462.468 4.794 1 0 JJAFRM COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCCCC(=O)[O-])c1 ZINC000028765975 563078676 /nfs/dbraw/zinc/07/86/76/563078676.db2.gz CXPJVEDWFYFWNH-UHFFFAOYSA-N -1 0 492.450 4.522 1 0 JJAFRM CC(C)C[C@@]1(C(=O)[O-])C[C@H](CO)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822542 563081178 /nfs/dbraw/zinc/08/11/78/563081178.db2.gz PSMHEYFIKXWQNY-FPDPHYFHSA-N -1 0 455.498 4.832 1 0 JJAFRM Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc([C@@](O)(C(=O)[O-])C(F)(F)F)ccc1O ZINC000028961445 563089047 /nfs/dbraw/zinc/08/90/47/563089047.db2.gz WGILNBOSXMAIKS-HXUWFJFHSA-N -1 0 487.883 4.934 1 0 JJAFRM CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000028972871 563089767 /nfs/dbraw/zinc/08/97/67/563089767.db2.gz FTQYGEYRXKSJCF-UHFFFAOYSA-N -1 0 452.098 4.817 1 0 JJAFRM CCCCCCC(=O)N(CC(=O)[O-])C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000029044531 563092208 /nfs/dbraw/zinc/09/22/08/563092208.db2.gz ADUKDCKEBZPEDT-ATIYNZHBSA-N -1 0 468.619 4.827 1 0 JJAFRM CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC[C@@H]1CC(=O)[O-] ZINC000029055333 563093573 /nfs/dbraw/zinc/09/35/73/563093573.db2.gz GDGULCNTKQOZMO-CQSZACIVSA-N -1 0 477.941 4.811 1 0 JJAFRM CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029401789 563102633 /nfs/dbraw/zinc/10/26/33/563102633.db2.gz WSTYHRRSADSHBH-CAPFRKAQSA-N -1 0 468.561 4.925 1 0 JJAFRM O=C1C[C@@H](c2nnn[n-]2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21 ZINC000029462381 563103846 /nfs/dbraw/zinc/10/38/46/563103846.db2.gz VYUVQHQQLJVMFW-VWLOTQADSA-N -1 0 479.496 4.612 1 0 JJAFRM CCCc1c(OCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029488004 563105694 /nfs/dbraw/zinc/10/56/94/563105694.db2.gz SIBZHNMCNGRGOD-HSZRJFAPSA-N -1 0 484.545 4.766 1 0 JJAFRM CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)[O-])c(=O)n2Cc1ccccc1OC ZINC000029555448 563106530 /nfs/dbraw/zinc/10/65/30/563106530.db2.gz XQVMVHSBHVLNBX-UHFFFAOYSA-N -1 0 459.498 4.831 1 0 JJAFRM O=C([O-])c1c2cccnc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029570128 563107730 /nfs/dbraw/zinc/10/77/30/563107730.db2.gz ONWBXIBTWLMVKL-UHFFFAOYSA-N -1 0 450.458 4.845 1 0 JJAFRM O=C([O-])c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1 ZINC000035620487 563120303 /nfs/dbraw/zinc/12/03/03/563120303.db2.gz ZMSNARUZUICOMA-UHFFFAOYSA-N -1 0 473.476 4.836 1 0 JJAFRM Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000036242346 563124836 /nfs/dbraw/zinc/12/48/36/563124836.db2.gz VGBBXLWOWUXXFE-FYFQDWPSSA-N -1 0 470.522 4.997 1 0 JJAFRM COC(=O)c1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242493 563124925 /nfs/dbraw/zinc/12/49/25/563124925.db2.gz BLQRRTMBZPZHCY-SIOATLIFSA-N -1 0 469.534 4.567 1 0 JJAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OCCCN(C)c1ccc(CC(=O)[O-])cn1 ZINC000038157662 563132819 /nfs/dbraw/zinc/13/28/19/563132819.db2.gz KXKUFEBWUQXFEK-UHFFFAOYSA-N -1 0 451.445 4.727 1 0 JJAFRM Cc1ccc(CC(=O)[O-])cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C ZINC000038361771 563134048 /nfs/dbraw/zinc/13/40/48/563134048.db2.gz MCJBGFFYRJASCF-QFIPXVFZSA-N -1 0 474.557 4.767 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)[O-])ccc3F)c3nc(C)ccc23)cc1 ZINC000040379438 563137236 /nfs/dbraw/zinc/13/72/36/563137236.db2.gz AKSHDZZBHIEERR-KRWDZBQOSA-N -1 0 476.504 4.932 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccc(F)cc1)c1ccccc1F)C2 ZINC000040567521 563146082 /nfs/dbraw/zinc/14/60/82/563146082.db2.gz ABBSHDFWMRFGOC-AREMUKBSSA-N -1 0 483.467 4.623 1 0 JJAFRM CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)[O-])cc1 ZINC000040753527 563147708 /nfs/dbraw/zinc/14/77/08/563147708.db2.gz MATIFFOXJURAIQ-UHFFFAOYSA-N -1 0 452.532 4.551 1 0 JJAFRM C/C(Br)=C\CC/C(C)=C/CC(C)(C)C=CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040776261 563148511 /nfs/dbraw/zinc/14/85/11/563148511.db2.gz NCMICRLHSYYCPS-ZXDZJFMASA-N -1 0 452.393 4.519 1 0 JJAFRM CCOc1cc(OCC(=O)[O-])c2c(c1)oc(-c1ccc(OCC)c(OCC)c1)c(OCC)c2=O ZINC000040818652 563148786 /nfs/dbraw/zinc/14/87/86/563148786.db2.gz QLOWFLRSSQTNBK-UHFFFAOYSA-N -1 0 472.490 4.518 1 0 JJAFRM O=C(c1cc2cccc(S(=O)(=O)c3ccccc3)c2[nH]1)n1[n-]c(=O)c2cc(Br)ccc21 ZINC000040846149 563149271 /nfs/dbraw/zinc/14/92/71/563149271.db2.gz FCIXBJKWKCJGHV-UHFFFAOYSA-N -1 0 496.342 4.507 1 0 JJAFRM C[C@]([NH3+])(COP(=O)([O-])[O-])c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898626 563154328 /nfs/dbraw/zinc/15/43/28/563154328.db2.gz KVYQKSXTMZHEPB-VWLOTQADSA-N -1 0 479.473 4.606 1 0 JJAFRM CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccn2c1Cc1ccccc1-c1ccccc1 ZINC000040918392 563156266 /nfs/dbraw/zinc/15/62/66/563156266.db2.gz JDORFBWZUUVHOU-UHFFFAOYSA-N -1 0 484.552 4.527 1 0 JJAFRM COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nnn[n-]3)c2)n1 ZINC000043129409 563167820 /nfs/dbraw/zinc/16/78/20/563167820.db2.gz WJXFPYRZBRXTOU-UHFFFAOYSA-N -1 0 492.317 4.767 1 0 JJAFRM COc1ccc(S(=O)(=O)[N-]c2cnc(Oc3cnc4ccccc4c3)c(Cl)c2)cc1OC ZINC000043194884 563168256 /nfs/dbraw/zinc/16/82/56/563168256.db2.gz NTMPTZVLGPNHAL-UHFFFAOYSA-N -1 0 471.922 4.894 1 0 JJAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCOCC1)c(-c1cccs1)c2C1CCCCC1 ZINC000045369281 563193617 /nfs/dbraw/zinc/19/36/17/563193617.db2.gz HAGPNQKMPOZYTQ-UHFFFAOYSA-N -1 0 452.576 4.975 1 0 JJAFRM COCC[C@H](C(=O)[O-])[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 ZINC000049037465 563199172 /nfs/dbraw/zinc/19/91/72/563199172.db2.gz QAOGQNRLWKYNAK-ZENOOKHLSA-N -1 0 467.374 4.712 1 0 JJAFRM COc1ccc(-c2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)[O-])C(=O)CCC4)C(=O)N3)cc1OC ZINC000058569314 563207527 /nfs/dbraw/zinc/20/75/27/563207527.db2.gz VNTHEFOEKZRFJX-RGEXLXHISA-N -1 0 486.524 4.728 1 0 JJAFRM C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H]5OC(=O)C[C@@H]5[C@@](C)(CC(=O)[O-])[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000100774381 574418652 /nfs/dbraw/zinc/41/86/52/574418652.db2.gz OTCSBULKTTUVHL-HDIUFOTLSA-N -1 0 460.611 4.649 1 0 endogenous,in-man JJAFRM C[C@@H](OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)[O-])cc1)c1ccccc1Cl ZINC000028903595 541108262 /nfs/dbraw/zinc/10/82/62/541108262.db2.gz BLCOTOQYDQOJFM-CQSZACIVSA-N -1 0 492.937 4.694 1 0 JJAFRM CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001916018 562924267 /nfs/dbraw/zinc/92/42/67/562924267.db2.gz FLOKGHWIQFCIJW-UHFFFAOYSA-N -1 0 452.518 4.973 1 0 in-vivo JJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1C=C2 ZINC000003790704 562928154 /nfs/dbraw/zinc/92/81/54/562928154.db2.gz DUJNXVXZBCKKHP-HSZRJFAPSA-N -1 0 451.569 4.670 1 0 JJAFRM COc1ccc(OC)c(NC(=O)c2ccc3c(c2)nc2c(c3SCC(=O)[O-])CCCC2)c1 ZINC000008599215 562945318 /nfs/dbraw/zinc/94/53/18/562945318.db2.gz RCYDCECKUPMSQV-UHFFFAOYSA-N -1 0 452.532 4.560 1 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2cc(F)ccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358471 562959737 /nfs/dbraw/zinc/95/97/37/562959737.db2.gz REUZLOGLHNBRJM-QFIPXVFZSA-N -1 0 469.896 4.870 1 0 JJAFRM O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(F)c(F)cc3c2O)cc1 ZINC000013440361 562962984 /nfs/dbraw/zinc/96/29/84/562962984.db2.gz KREAHRJTWBALEH-UHFFFAOYSA-N -1 0 474.460 4.981 1 0 JJAFRM CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc43)cc2)C(=O)[O-])CCCCC1 ZINC000013443107 562963814 /nfs/dbraw/zinc/96/38/14/562963814.db2.gz ZXXZFUMJLJGAPA-QHCPKHFHSA-N -1 0 459.546 4.569 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3cccnc3)CC[C@@H](C)C2)C(=O)[O-])cc1 ZINC000013445340 562964028 /nfs/dbraw/zinc/96/40/28/562964028.db2.gz MNCLGSOOWQVRMZ-RPMAOODUSA-N -1 0 458.558 4.627 1 0 JJAFRM CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473406 562966206 /nfs/dbraw/zinc/96/62/06/562966206.db2.gz MNDFDHZJDKQKOP-AREMUKBSSA-N -1 0 474.465 4.951 1 0 JJAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000013476890 562967269 /nfs/dbraw/zinc/96/72/69/562967269.db2.gz YMUOECNFFPURFZ-KJYSMBHJSA-N -1 0 460.574 4.657 1 0 JJAFRM Nc1ccccc1NC(=O)/C=C/c1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1 ZINC000013493400 562970331 /nfs/dbraw/zinc/97/03/31/562970331.db2.gz NXBKVLUVOQBPCG-GZTJUZNOSA-N -1 0 470.554 4.784 1 0 JJAFRM CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)[N-]C2=O)c1 ZINC000013553672 562973422 /nfs/dbraw/zinc/97/34/22/562973422.db2.gz IWNZFRIMIJVODM-XMMPIXPASA-N -1 0 453.535 4.689 1 0 JJAFRM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[n-]c2=O)c1 ZINC000013558132 562974168 /nfs/dbraw/zinc/97/41/68/562974168.db2.gz YJTVOCPDLIPFMZ-UZYOAWRESA-N -1 0 487.434 4.965 1 0 JJAFRM CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl ZINC000013560322 562975329 /nfs/dbraw/zinc/97/53/29/562975329.db2.gz QJNGGDAAGROZDM-UHFFFAOYSA-N -1 0 481.983 4.879 1 0 JJAFRM O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccc(-c3ccccc3)cc2)[C@H](O)C[C@@H]1O ZINC000013602272 562978363 /nfs/dbraw/zinc/97/83/63/562978363.db2.gz DPKDZVLZODZENV-DPQHXOJRSA-N -1 0 464.602 4.762 1 0 JJAFRM CN1C([O-])=C(C(=O)Nc2ccc(Cl)cc2Cl)c2c(Cl)c(Cl)ccc2S1(=O)=O ZINC000013605545 562978686 /nfs/dbraw/zinc/97/86/86/562978686.db2.gz QTUKDNGBUMSPMW-UHFFFAOYSA-N -1 0 468.145 4.800 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNC(=S)NCc1ccccc1)c1ccccc1CO2 ZINC000013727033 562984964 /nfs/dbraw/zinc/98/49/64/562984964.db2.gz BRTBMCTUQJSFKN-QHCPKHFHSA-N -1 0 464.612 4.764 1 0 JJAFRM CC[C@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000013743227 562987659 /nfs/dbraw/zinc/98/76/59/562987659.db2.gz ZIOWKDUMRNTJAM-GOSISDBHSA-N -1 0 466.534 4.894 1 0 JJAFRM Nc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761666 562990033 /nfs/dbraw/zinc/99/00/33/562990033.db2.gz CDWYOPDREJTKQH-DEOSSOPVSA-N -1 0 494.613 4.929 1 0 JJAFRM Nc1cccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761641 562990055 /nfs/dbraw/zinc/99/00/55/562990055.db2.gz AOZZDVARVHBKHM-XMMPIXPASA-N -1 0 494.613 4.929 1 0 JJAFRM CNC(=O)Nc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)[N-]c1onc(C)c1C ZINC000013782444 562992540 /nfs/dbraw/zinc/99/25/40/562992540.db2.gz WXGGHALEIFGNJC-UHFFFAOYSA-N -1 0 456.568 4.709 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@@H](C)c2cc3c(cc2C)OCO3)c1Cl ZINC000013801668 562994052 /nfs/dbraw/zinc/99/40/52/562994052.db2.gz FUMIZNBXGCMQOQ-JTQLQIEISA-N -1 0 468.940 4.522 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)c1Br ZINC000013815577 562996348 /nfs/dbraw/zinc/99/63/48/562996348.db2.gz BFXDKRQKGCLOJU-UHFFFAOYSA-N -1 0 484.397 4.984 1 0 JJAFRM COc1ccc2c(C(=S)N(C)CC(=O)[O-])cc(Cc3ccccc3)cc2c1Br ZINC000013823552 562998024 /nfs/dbraw/zinc/99/80/24/562998024.db2.gz JPFDOADPLZVGLG-UHFFFAOYSA-N -1 0 458.377 4.894 1 0 JJAFRM CCCCc1nc(Cl)c(CNC(=O)NC)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013823702 562998070 /nfs/dbraw/zinc/99/80/70/562998070.db2.gz VZWGHOXZZXBEEX-UHFFFAOYSA-N -1 0 454.958 4.722 1 0 JJAFRM COc1ccc([C@H](c2ccc(F)cc2)c2cc(C)cc(C)c2OC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1 ZINC000013824676 562998105 /nfs/dbraw/zinc/99/81/05/562998105.db2.gz IEMSSGCNYIGNPI-KHVXQDHOSA-N -1 0 482.548 4.597 1 0 JJAFRM Cc1ccc(C)n1-c1nc(C2CC2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000013832375 562999756 /nfs/dbraw/zinc/99/97/56/562999756.db2.gz DWOYFJLRAVXOGQ-UHFFFAOYSA-N -1 0 479.544 4.762 1 0 JJAFRM CCCCc1nn(-c2ccccn2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013833915 563000635 /nfs/dbraw/zinc/00/06/35/563000635.db2.gz CFZVQPUWHWRYCB-UHFFFAOYSA-N -1 0 479.544 4.746 1 0 JJAFRM Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1 ZINC000013833949 563000641 /nfs/dbraw/zinc/00/06/41/563000641.db2.gz WNUNYQNGIDTXFY-WOJBJXKFSA-N -1 0 494.485 4.969 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](Cc1ccc(Cl)cc1)CCC2 ZINC000013834001 563000732 /nfs/dbraw/zinc/00/07/32/563000732.db2.gz JUBBDBNKYZUIMU-IBYPPEKWSA-N -1 0 498.982 4.927 1 0 JJAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCC(=O)[O-] ZINC000013863464 563003349 /nfs/dbraw/zinc/00/33/49/563003349.db2.gz VUXUVFLJZDSQCW-LEWJYISDSA-N -1 0 454.567 4.790 1 0 JJAFRM CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)[O-])CC3)ccc(C(=O)NC)c1OC ZINC000013898714 563004371 /nfs/dbraw/zinc/00/43/71/563004371.db2.gz CIIUJGWVQJRIPP-XMMPIXPASA-N -1 0 499.604 4.586 1 0 in-vivo JJAFRM O=C([O-])COc1cccc2c1CC[C@H](Cn1cc([C@@H](c3ccccc3)c3cccnc3)cn1)C2 ZINC000013902550 563004418 /nfs/dbraw/zinc/00/44/18/563004418.db2.gz BGIILQPESRXMGT-MMTVBGGISA-N -1 0 453.542 4.727 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000013983071 563005312 /nfs/dbraw/zinc/00/53/12/563005312.db2.gz RZKIWMZPDRGCSP-UHFFFAOYSA-N -1 0 463.578 4.766 1 0 JJAFRM CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(Br)c3)no2)(C(=O)[O-])CC1 ZINC000015935438 563011949 /nfs/dbraw/zinc/01/19/49/563011949.db2.gz JXXKTBAOYJCROM-UHFFFAOYSA-N -1 0 465.344 4.749 3 0 JJAFRM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000016051751 563012988 /nfs/dbraw/zinc/01/29/88/563012988.db2.gz HJFONKSERLWIGE-DEOSSOPVSA-N -1 0 492.553 4.740 1 0 in-vitro JJAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H]3CCC[C@@H](Nc4ccccc4)C3)cc2)cc1 ZINC000026146046 563022253 /nfs/dbraw/zinc/02/22/53/563022253.db2.gz LJNWPYWHBAYDNO-HNVPCBRESA-N -1 0 494.613 4.765 1 0 JJAFRM O=C([O-])Cc1ccc(OCC[C@H]2Oc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000026402914 563027639 /nfs/dbraw/zinc/02/76/39/563027639.db2.gz HXXLQYNPVZBERR-HSZRJFAPSA-N -1 0 451.906 4.730 1 0 JJAFRM CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn(C)n2)cc1 ZINC000026473857 563028034 /nfs/dbraw/zinc/02/80/34/563028034.db2.gz GWSBWQHWZAZLIU-UHFFFAOYSA-N -1 0 466.545 4.983 1 0 JJAFRM C[C@@H](NC(=O)CCC(=O)c1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026573943 563030211 /nfs/dbraw/zinc/03/02/11/563030211.db2.gz AEDDXKZUHIHHJS-KBMIEXCESA-N -1 0 489.593 4.777 1 0 JJAFRM O=C([O-])[C@H](OCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644220 563031698 /nfs/dbraw/zinc/03/16/98/563031698.db2.gz PQAPWPWSTXNXTL-IZZNHLLZSA-N -1 0 464.993 4.890 1 0 JJAFRM O=C([O-])CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc32)C[C@@H]1c1ccccc1O ZINC000027101545 563039926 /nfs/dbraw/zinc/03/99/26/563039926.db2.gz DVZLDSAVIVWHPM-UHDMUKLCSA-N -1 0 465.571 4.761 1 0 JJAFRM CCCc1c(OC[C@@H](O)COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)ccc(Cl)c1Cl ZINC000027201694 563041434 /nfs/dbraw/zinc/04/14/34/563041434.db2.gz KFZLOMSRDLLOCK-LIRRHRJNSA-N -1 0 484.401 4.659 1 0 JJAFRM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027426257 563043969 /nfs/dbraw/zinc/04/39/69/563043969.db2.gz JIFNMLAISKSHGU-NLFFAJNJSA-N -1 0 455.576 4.764 1 0 JJAFRM CC[C@@]1(COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426539 563043984 /nfs/dbraw/zinc/04/39/84/563043984.db2.gz PBDGWGCGORSKMS-CPJSRVTESA-N -1 0 455.576 4.764 1 0 JJAFRM CCC(CC)Nc1nc2cc(CCc3nc(C(C)C)cs3)ccn2c(=O)c1/C=C/C(=O)[O-] ZINC000027527056 563045670 /nfs/dbraw/zinc/04/56/70/563045670.db2.gz SYWMIJZBZJPFGP-CSKARUKUSA-N -1 0 454.596 4.758 1 0 JJAFRM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(=O)NC(C)(C)c1ccccc1 ZINC000027649887 563048538 /nfs/dbraw/zinc/04/85/38/563048538.db2.gz WQVQASAGIHVFJO-ZJSXRUAMSA-N -1 0 466.622 4.683 1 0 JJAFRM C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(C)(C)C)c1ccccc1 ZINC000027652788 563048801 /nfs/dbraw/zinc/04/88/01/563048801.db2.gz YXFLQXXMKGQVQR-BPUDTRNYSA-N -1 0 452.595 4.509 1 0 JJAFRM CC(C)c1nc2c(cnn2-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000028260969 563059438 /nfs/dbraw/zinc/05/94/38/563059438.db2.gz XCHDLZYXFMCDCW-ITWZMISCSA-N -1 0 489.547 4.950 1 0 JJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1 ZINC000028376695 563062691 /nfs/dbraw/zinc/06/26/91/563062691.db2.gz XECAIYOLUPUKEJ-QFIPXVFZSA-N -1 0 470.525 4.542 1 0 JJAFRM O=C([O-])[C@@H](Cc1ccccc1)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028459620 563064505 /nfs/dbraw/zinc/06/45/05/563064505.db2.gz VJRRUVJGDMRGHK-FQEVSTJZSA-N -1 0 459.527 4.780 1 0 JJAFRM CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCC(=O)[O-])n1 ZINC000028464589 563064946 /nfs/dbraw/zinc/06/49/46/563064946.db2.gz ZLPMWJBKAXVFAC-UHFFFAOYSA-N -1 0 470.566 4.676 1 0 JJAFRM CCOCCN1c2ccccc2C(C2CCCCC2)=NN(CC(=O)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000028655796 563074332 /nfs/dbraw/zinc/07/43/32/563074332.db2.gz JIFNMQWJVMHZSY-UHFFFAOYSA-N -1 0 492.576 4.586 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCCOc2ccc(CC(=O)[O-])cc2)cc1 ZINC000028712393 563076976 /nfs/dbraw/zinc/07/69/76/563076976.db2.gz SWQGZTQCRRDOMA-UHFFFAOYSA-N -1 0 475.585 4.795 1 0 JJAFRM CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccccc1NC(=O)c1ccccc1C(=O)[O-] ZINC000028761229 563078251 /nfs/dbraw/zinc/07/82/51/563078251.db2.gz UFGNJQICTDKQBF-UHFFFAOYSA-N -1 0 483.952 4.593 1 0 JJAFRM O=C([O-])c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1 ZINC000028769972 563079050 /nfs/dbraw/zinc/07/90/50/563079050.db2.gz RYSLZFOZDSIPHK-VOIUYBSRSA-N -1 0 465.502 4.997 1 0 JJAFRM CCNC(=O)[C@]1(CC(C)C)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822184 563081070 /nfs/dbraw/zinc/08/10/70/563081070.db2.gz MYEKKVJWEYAAFD-GWJPWWOOSA-N -1 0 496.551 4.976 1 0 JJAFRM O=C1C[C@H](c2nnn[n-]2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21 ZINC000029462385 563103828 /nfs/dbraw/zinc/10/38/28/563103828.db2.gz VYUVQHQQLJVMFW-RUZDIDTESA-N -1 0 479.496 4.612 1 0 JJAFRM CCCc1c(O)c(C=O)ccc1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@H](C(=O)[O-])O2 ZINC000029544456 563105876 /nfs/dbraw/zinc/10/58/76/563105876.db2.gz SGWBZOIZZYDRAC-HSZRJFAPSA-N -1 0 484.545 4.766 1 0 JJAFRM CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)[O-])c(=O)n2Cc1cc(OC)ccc1OC ZINC000029555394 563106537 /nfs/dbraw/zinc/10/65/37/563106537.db2.gz ISVPBNDGLYUPNV-UHFFFAOYSA-N -1 0 489.524 4.840 1 0 JJAFRM COc1ccc(NC(=O)c2c([O-])n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000035017453 563118348 /nfs/dbraw/zinc/11/83/48/563118348.db2.gz RFJVERQNBJPWAB-UHFFFAOYSA-N -1 0 470.312 4.902 1 0 JJAFRM Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)[O-] ZINC000036411196 563129913 /nfs/dbraw/zinc/12/99/13/563129913.db2.gz VHMCMZQAVPOZRX-UHFFFAOYSA-N -1 0 472.481 4.782 1 0 JJAFRM CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)[O-])cc3)c2)c2ncccc2c1=O ZINC000036413644 563130082 /nfs/dbraw/zinc/13/00/82/563130082.db2.gz UBOJZLRKEYASPJ-XZOQPEGZSA-N -1 0 481.552 4.769 1 0 JJAFRM CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCC(=O)[O-])c1ccccc1 ZINC000038149648 563132080 /nfs/dbraw/zinc/13/20/80/563132080.db2.gz JEJWNQZGLAXVKT-QGZVFWFLSA-N -1 0 465.390 4.668 1 0 JJAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OCCCN(C)c1ncc(CC(=O)[O-])s1 ZINC000038157661 563132842 /nfs/dbraw/zinc/13/28/42/563132842.db2.gz OVJGYBFXJVQSHK-UHFFFAOYSA-N -1 0 457.474 4.788 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)[O-])ccc3F)c3nc(OC)ccc23)cc1 ZINC000040393680 563138536 /nfs/dbraw/zinc/13/85/36/563138536.db2.gz ZVMIOQZOGQWDEA-INIZCTEOSA-N -1 0 492.503 4.632 1 0 JJAFRM CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCOc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000040873327 563151688 /nfs/dbraw/zinc/15/16/88/563151688.db2.gz FJVNMBIEVYUHDI-SFQUDFHCSA-N -1 0 473.569 4.876 1 0 JJAFRM C[C@]([NH3+])(COP(=O)([O-])[O-])c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898623 563154351 /nfs/dbraw/zinc/15/43/51/563154351.db2.gz YWXALJUJDPVVHS-SANMLTNESA-N -1 0 493.500 4.648 1 0 JJAFRM Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCCOc2ccccc2)c2ccccc2n1CC(=O)[O-] ZINC000049792563 563203903 /nfs/dbraw/zinc/20/39/03/563203903.db2.gz CYHJNIDUFZLKIK-HHHXNRCGSA-N -1 0 490.581 4.597 1 0 JJAFRM Cc1ccc(C)c(NC(=O)CN(Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049792841 563203949 /nfs/dbraw/zinc/20/39/49/563203949.db2.gz QJIMRALLLQKEOI-UHFFFAOYSA-N -1 0 450.535 4.779 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1 ZINC000049807991 563204264 /nfs/dbraw/zinc/20/42/64/563204264.db2.gz OQTSHPVMHAJJLG-UHFFFAOYSA-N -1 0 494.679 4.661 1 0 JJAFRM COc1cc(/C=C2\SC(=O)N(Cc3cccnc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053312853 563205831 /nfs/dbraw/zinc/20/58/31/563205831.db2.gz WWQWLTSKIXOEQO-UUYOSTAYSA-N -1 0 476.510 4.604 1 0 JJAFRM C/C(NNC(=S)c1ccc(C(=O)[O-])cc1)=C1/C(=O)N(c2ccc3c(c2)CCC3)c2ccc(F)cc21 ZINC000058591496 563208193 /nfs/dbraw/zinc/20/81/93/563208193.db2.gz DQZHCNKUYUSJII-IWIPYMOSSA-N -1 0 487.556 4.892 1 0 JJAFRM COc1cc(NS(C)(=O)=O)ccc1Nc1nc2ccc(Nc3ccccc3C(=O)[O-])cc2s1 ZINC000058592241 563208240 /nfs/dbraw/zinc/20/82/40/563208240.db2.gz STFNMJGHBBKICO-UHFFFAOYSA-N -1 0 484.559 4.862 1 0 JJAFRM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)OC1O)COS(=O)(=O)[O-] ZINC000059204432 563208915 /nfs/dbraw/zinc/20/89/15/563208915.db2.gz UTGHYWBAVNHHJG-XXWPQLHMSA-N -1 0 484.655 4.973 1 0 JJAFRM CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](C(C)(C)O)CC[C@@]21C ZINC000140695327 571850823 /nfs/dbraw/zinc/85/08/23/571850823.db2.gz PXQFFMATXFLUPK-CRNCEYJYSA-N -1 0 490.637 4.913 1 0 endogenous,in-man JJAFRM CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]21C ZINC000257371391 571858849 /nfs/dbraw/zinc/85/88/49/571858849.db2.gz PXQFFMATXFLUPK-MMQIDRSKSA-N -1 0 490.637 4.913 1 0 endogenous,in-man JJAFRM C[C@@H](C(=O)c1ccc[nH]1)[C@H]1O[C@]2(CC[C@@H](C)[C@@H](Cc3nc4c(ccc(O)c4C(=O)[O-])o3)O2)CC[C@H]1C ZINC000014850557 560227195 /nfs/dbraw/zinc/22/71/95/560227195.db2.gz DXLFHVNETQTLLA-GGGNNKHCSA-N -1 0 496.560 4.948 1 0 in-vitro JJAFRM O=C([O-])/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl ZINC000001487771 562920284 /nfs/dbraw/zinc/92/02/84/562920284.db2.gz JHVQIXLAISWIES-LZYBPNLTSA-N -1 0 491.718 4.545 1 0 JJAFRM CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2c(C(=O)[O-])cccc2[n+]1[O-] ZINC000001540858 562920894 /nfs/dbraw/zinc/92/08/94/562920894.db2.gz HKILVSYZMRJZQL-UHFFFAOYSA-N -1 0 482.500 4.548 1 0 JJAFRM CCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000002004065 562924364 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/nfs/dbraw/zinc/92/81/51/562928151.db2.gz JCTHPKYFASULAO-JOCHJYFZSA-N -1 0 490.002 4.732 1 0 JJAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NO[C@@H](CCC(=O)[O-])C2)cc1 ZINC000003982738 562931545 /nfs/dbraw/zinc/93/15/45/562931545.db2.gz DDKUBXQGJKJPEX-GMAHTHKFSA-N -1 0 494.592 4.722 1 0 JJAFRM COc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000006041472 562936689 /nfs/dbraw/zinc/93/66/89/562936689.db2.gz PRPUBBKCAZURSJ-QEDVPXCGSA-N -1 0 488.565 4.505 1 0 JJAFRM CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)[O-] ZINC000012358344 562959653 /nfs/dbraw/zinc/95/96/53/562959653.db2.gz BDUNTQFLEJTVNU-HSZRJFAPSA-N -1 0 461.558 4.900 1 0 JJAFRM O=C([O-])CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 ZINC000013447342 562964417 /nfs/dbraw/zinc/96/44/17/562964417.db2.gz OWFHOMPMUMRMKV-KBTRNUBCSA-N -1 0 481.420 4.679 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(S(=O)(=O)C2CCCCC2)CCCCC1 ZINC000013488133 562968164 /nfs/dbraw/zinc/96/81/64/562968164.db2.gz XSPFQONIPCCETL-VWLOTQADSA-N -1 0 497.657 4.916 1 0 JJAFRM O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)[C@@H]2CC[C@H]1C2 ZINC000013521280 562970951 /nfs/dbraw/zinc/97/09/51/562970951.db2.gz GWDZZXJMLFGJSL-JVEHJONSSA-N -1 0 496.629 4.833 1 0 JJAFRM CN(C)C(=O)CN(C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccccc1 ZINC000013646568 562980677 /nfs/dbraw/zinc/98/06/77/562980677.db2.gz PTBUXBZKJWPUNN-UHFFFAOYSA-N -1 0 475.589 4.601 1 0 JJAFRM CCN1c2ncc(CCOc3ccc(C(=O)[O-])cc3C)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013671805 562982555 /nfs/dbraw/zinc/98/25/55/562982555.db2.gz GJOFKXMSOUVAMX-UHFFFAOYSA-N -1 0 466.925 4.506 1 0 JJAFRM COc1cccc(OC)c1C(=O)NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013727000 562984981 /nfs/dbraw/zinc/98/49/81/562984981.db2.gz CPOIWFNYSDMQMF-XMMPIXPASA-N -1 0 479.554 4.547 1 0 JJAFRM O=C([O-])CCC[C@H](c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733226 562985537 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562928859 /nfs/dbraw/zinc/92/88/59/562928859.db2.gz JPNYRBVKJYFOBV-QHCPKHFHSA-N -1 0 495.528 4.989 1 0 JJAFRM O=C([O-])[C@@H]1CCCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)C1 ZINC000003940674 562930294 /nfs/dbraw/zinc/93/02/94/562930294.db2.gz XEKXLTGSRAVVJK-KZJSRBBCSA-N -1 0 493.503 4.964 1 0 JJAFRM O=C([O-])C[C@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000003942298 562930388 /nfs/dbraw/zinc/93/03/88/562930388.db2.gz FVYSXFUNKAIEAQ-XMMPIXPASA-N -1 0 485.540 4.809 1 0 JJAFRM O=C([O-])/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl ZINC000004822950 562933764 /nfs/dbraw/zinc/93/37/64/562933764.db2.gz JHVQIXLAISWIES-PXNMLYILSA-N -1 0 491.718 4.545 1 0 JJAFRM CCCCS(=O)(=O)[N-]C(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000006467615 562937330 /nfs/dbraw/zinc/93/73/30/562937330.db2.gz JRELQXXPAXDOSZ-UHFFFAOYSA-N -1 0 459.637 4.718 1 0 JJAFRM CC(C)COC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000006467611 562937347 /nfs/dbraw/zinc/93/73/47/562937347.db2.gz UZDLZKANCYDPSR-UHFFFAOYSA-N -1 0 475.636 4.929 1 0 JJAFRM COc1ccc(C[C@H](Oc2ccccc2)C(=O)[O-])cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012358296 562959658 /nfs/dbraw/zinc/95/96/58/562959658.db2.gz QJSARCARJGAOEQ-QFIPXVFZSA-N -1 0 473.447 4.719 1 0 JJAFRM COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C(=O)N3CCCC3)cc2)C(=O)[O-])cc1 ZINC000013439262 562962827 /nfs/dbraw/zinc/96/28/27/562962827.db2.gz QSIIGWQGDUQSFE-QHCPKHFHSA-N -1 0 474.557 4.715 1 0 JJAFRM O=C([O-])c1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442084 562963548 /nfs/dbraw/zinc/96/35/48/562963548.db2.gz DHYURGXXTBBTRE-KRWDZBQOSA-N -1 0 451.372 4.596 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccc(Cl)cc3)CCCO2)C(=O)[O-])cc1 ZINC000013442289 562963580 /nfs/dbraw/zinc/96/35/80/562963580.db2.gz AVOFTPGRAVVBLC-HOFKKMOUSA-N -1 0 479.960 4.833 1 0 JJAFRM O=C([O-])[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1ccc(Cl)cn1 ZINC000013442609 562963630 /nfs/dbraw/zinc/96/36/30/562963630.db2.gz OUCNNZKUFMFQQM-MRXNPFEDSA-N -1 0 465.724 4.797 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)C1(c2ccccc2)CCCC1 ZINC000013443148 562963815 /nfs/dbraw/zinc/96/38/15/562963815.db2.gz JWOWPDWNEIDCPS-DEOSSOPVSA-N -1 0 456.542 4.563 1 0 JJAFRM C[C@H](c1ccccc1)n1cnc2c1C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000013446820 562964343 /nfs/dbraw/zinc/96/43/43/562964343.db2.gz VEKCHCHITAALNX-IBVKSMDESA-N -1 0 465.553 4.662 1 0 JJAFRM O=C([O-])c1cccc(Cn2nnnc2-c2cccc(CSc3ccc4ccccc4n3)c2)c1 ZINC000013452761 562964829 /nfs/dbraw/zinc/96/48/29/562964829.db2.gz YEVCFLRRCYOYAF-UHFFFAOYSA-N -1 0 453.527 4.927 1 0 JJAFRM O=C([O-])c1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)n1 ZINC000013452830 562964912 /nfs/dbraw/zinc/96/49/12/562964912.db2.gz OUMNJSTWKLTXNB-UHFFFAOYSA-N -1 0 471.904 4.867 1 0 JJAFRM O=C([O-])/C(=C/c1ccc(OCc2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl ZINC000013488058 562968213 /nfs/dbraw/zinc/96/82/13/562968213.db2.gz PMBIASLVECKUIT-LSCVHKIXSA-N -1 0 478.719 4.871 1 0 JJAFRM Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[n-]c2=O)c1 ZINC000013558135 562974230 /nfs/dbraw/zinc/97/42/30/562974230.db2.gz BOWSPWPPMYIXBS-PSKZRQQASA-N -1 0 453.882 4.600 1 0 JJAFRM O=C([O-])C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000013558492 562974356 /nfs/dbraw/zinc/97/43/56/562974356.db2.gz ZKISXIXLRWGPKA-SXOMAYOGSA-N -1 0 492.660 4.914 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 ZINC000013586772 562976792 /nfs/dbraw/zinc/97/67/92/562976792.db2.gz TXKNTECYPPKEIK-QHCPKHFHSA-N -1 0 473.529 4.933 1 0 JJAFRM O=C(Nc1ccc(Cl)cc1Cl)C1=C([O-])N(C2CC2)S(=O)(=O)c2ccc(Cl)cc21 ZINC000013605553 562978733 /nfs/dbraw/zinc/97/87/33/562978733.db2.gz OEACFJVCKWTIDT-UHFFFAOYSA-N -1 0 459.738 4.679 1 0 JJAFRM C[C@@]1(C(=O)[O-])Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 ZINC000013671809 562982533 /nfs/dbraw/zinc/98/25/33/562982533.db2.gz FHIQLPQRFYGADP-FQEVSTJZSA-N -1 0 460.832 4.907 1 0 JJAFRM CCc1c(Cc2ccccc2-c2ccccc2)n2cccc(OCCCC(=O)[O-])c2c1C(=O)C(N)=O ZINC000013758546 562988979 /nfs/dbraw/zinc/98/89/79/562988979.db2.gz OLMCVWJIZWLPLT-UHFFFAOYSA-N -1 0 484.552 4.671 1 0 JJAFRM NC(=O)Cc1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)[O-])c12 ZINC000013758439 562988983 /nfs/dbraw/zinc/98/89/83/562988983.db2.gz RMLGAGWBUQOFMZ-UHFFFAOYSA-N -1 0 454.526 4.566 1 0 JJAFRM CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000013761381 562989911 /nfs/dbraw/zinc/98/99/11/562989911.db2.gz NFMRFQNSUWXJSA-XPWALMASSA-N -1 0 460.659 4.746 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@H](C)c2cc3c(cc2C)OCO3)c1Cl ZINC000013801665 562994150 /nfs/dbraw/zinc/99/41/50/562994150.db2.gz FUMIZNBXGCMQOQ-SNVBAGLBSA-N -1 0 468.940 4.522 1 0 JJAFRM Cc1ccnc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000013817711 562996852 /nfs/dbraw/zinc/99/68/52/562996852.db2.gz ZRKHLKCFHURIEZ-IBGZPJMESA-N -1 0 486.355 4.683 1 0 JJAFRM COc1ccc(S(=O)(=O)NCCCCc2cc(C(=O)[O-])c3ccc(C(C)C)ccc2-3)cc1 ZINC000013826314 562998561 /nfs/dbraw/zinc/99/85/61/562998561.db2.gz BMKWNOHATXYDKX-UHFFFAOYSA-N -1 0 455.576 4.923 1 0 JJAFRM CC(C)Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832271 562999565 /nfs/dbraw/zinc/99/95/65/562999565.db2.gz GWCJIMJKZHQVSU-UHFFFAOYSA-N -1 0 452.518 4.828 1 0 JJAFRM Cc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1 ZINC000013833945 563000623 /nfs/dbraw/zinc/00/06/23/563000623.db2.gz YFVBHTWNOFCOCY-RTBURBONSA-N -1 0 480.458 4.660 1 0 JJAFRM Cc1ccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1 ZINC000013833947 563000685 /nfs/dbraw/zinc/00/06/85/563000685.db2.gz UEOJDEPGERHOSQ-RTBURBONSA-N -1 0 480.458 4.660 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](CCc1ccccc1)CCC2 ZINC000013834016 563000782 /nfs/dbraw/zinc/00/07/82/563000782.db2.gz IDDSQNCCGHUHHL-NAFLEDBFSA-N -1 0 478.564 4.664 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@@H](CCc1ccccc1)CCC2 ZINC000013834017 563000799 /nfs/dbraw/zinc/00/07/99/563000799.db2.gz IDDSQNCCGHUHHL-JIKPDQNKSA-N -1 0 478.564 4.664 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)[O-] ZINC000013976317 563004967 /nfs/dbraw/zinc/00/49/67/563004967.db2.gz SSRGVHMXPYHYSL-GFCCVEGCSA-N -1 0 450.969 4.597 1 0 JJAFRM O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000013975730 563004950 /nfs/dbraw/zinc/00/49/50/563004950.db2.gz FVYSXFUNKAIEAQ-DEOSSOPVSA-N -1 0 485.540 4.809 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000013983069 563005290 /nfs/dbraw/zinc/00/52/90/563005290.db2.gz BMCXRYMMKLEOTJ-UHFFFAOYSA-N -1 0 463.578 4.865 1 0 JJAFRM O=S(=O)([N-]c1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)cc1 ZINC000026025619 563022070 /nfs/dbraw/zinc/02/20/70/563022070.db2.gz DDHIIYXHBHPART-UHFFFAOYSA-N -1 0 461.934 4.913 1 0 JJAFRM CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NCC(=O)[O-])cc3OC)c2c1 ZINC000026500574 563029086 /nfs/dbraw/zinc/02/90/86/563029086.db2.gz IKGUUVILAHJQPG-GOSISDBHSA-N -1 0 479.577 4.668 1 0 JJAFRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(CCCn2ccnc2)Cc2ccccc2)cc1 ZINC000026722420 563033879 /nfs/dbraw/zinc/03/38/79/563033879.db2.gz GVBXORCPIGIDLC-UHFFFAOYSA-N -1 0 488.613 4.725 1 0 JJAFRM CC(=O)Oc1cc2c(cc1OC(C)=O)[C@]1(C)CCC(=O)[C@](C)(Cc3ccc(C(=O)[O-])cc3)[C@H]1CC2 ZINC000027196866 563041195 /nfs/dbraw/zinc/04/11/95/563041195.db2.gz WDWPSKRQDJEIIV-SAAIGDAKSA-N -1 0 478.541 4.667 1 0 JJAFRM CCC1(CC)C(=O)N(C(=O)NCCCCCc2ccccc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027205259 563041582 /nfs/dbraw/zinc/04/15/82/563041582.db2.gz MHIYBZMPJKYXJO-XMMPIXPASA-N -1 0 452.551 4.861 1 0 JJAFRM Cc1nc(N(C)CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)sc1-c1ccccc1 ZINC000027321799 563042829 /nfs/dbraw/zinc/04/28/29/563042829.db2.gz DNUYBQMDVVUOCO-IBGZPJMESA-N -1 0 453.589 4.528 1 0 JJAFRM CCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000027424945 563043869 /nfs/dbraw/zinc/04/38/69/563043869.db2.gz QNAFAZZAFRTFMZ-DEOSSOPVSA-N -1 0 464.587 4.826 1 0 JJAFRM CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027425138 563043877 /nfs/dbraw/zinc/04/38/77/563043877.db2.gz WBOOERRGGVUMFH-RLWLMLJZSA-N -1 0 483.586 4.594 1 0 JJAFRM CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000027425123 563043888 /nfs/dbraw/zinc/04/38/88/563043888.db2.gz WBOOERRGGVUMFH-HFZDXXHNSA-N -1 0 483.586 4.594 1 0 JJAFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 ZINC000027553695 563046151 /nfs/dbraw/zinc/04/61/51/563046151.db2.gz YQQOGGKMMZWNAV-PXJZQJOASA-N -1 0 497.595 4.786 1 0 JJAFRM CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(C)(C)C)c1ccccc1 ZINC000027640715 563048025 /nfs/dbraw/zinc/04/80/25/563048025.db2.gz QZATUGXXMHCJRV-VDKIKQQVSA-N -1 0 466.622 4.899 1 0 JJAFRM O=C([O-])CCn1c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2c2c1CCCC2 ZINC000028127386 563057001 /nfs/dbraw/zinc/05/70/01/563057001.db2.gz DTBFUHFQRPXJJN-UHFFFAOYSA-N -1 0 450.919 4.588 1 0 JJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000028563384 563068969 /nfs/dbraw/zinc/06/89/69/563068969.db2.gz IAWHNWKBSDNIHH-XMMPIXPASA-N -1 0 493.537 4.707 1 0 JJAFRM COc1cccc2c1c1ccccc1n2CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])cc1 ZINC000028706635 563075593 /nfs/dbraw/zinc/07/55/93/563075593.db2.gz YOSYIUMSAAJACT-VWLOTQADSA-N -1 0 471.513 4.595 1 0 JJAFRM CNC(=O)[C@H](NC(=O)[C@@H](CC1CC1)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C ZINC000028761577 563078314 /nfs/dbraw/zinc/07/83/14/563078314.db2.gz XSVPQCFQSHEEQW-DQEYMECFSA-N -1 0 498.604 4.741 1 0 JJAFRM O=C([O-])CCc1cc(Cc2ccccc2)cc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028769081 563078967 /nfs/dbraw/zinc/07/89/67/563078967.db2.gz BQVKSEBSDRKNTM-QHCPKHFHSA-N -1 0 484.017 4.784 1 0 JJAFRM CC(=O)c1cc(S(C)(=O)=O)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821740 563080748 /nfs/dbraw/zinc/08/07/48/563080748.db2.gz RUJWEZQGWGHKEV-QVKFZJNVSA-N -1 0 458.963 4.924 1 0 JJAFRM COc1c(N2CCc3sc(Br)cc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000028821931 563080807 /nfs/dbraw/zinc/08/08/07/563080807.db2.gz XQFCQXBTODERLC-UHFFFAOYSA-N -1 0 493.354 4.569 1 0 JJAFRM COc1cc(-c2csc3c2c(N)ncc3C(=O)[O-])ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822573 563081204 /nfs/dbraw/zinc/08/12/04/563081204.db2.gz MWJFNVFDZCFPPL-UHFFFAOYSA-N -1 0 472.526 4.996 1 0 JJAFRM Cc1cccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc43)cc2)C(=O)[O-])c1C ZINC000029407054 563102929 /nfs/dbraw/zinc/10/29/29/563102929.db2.gz LDZWZJLGJLMJSF-VWLOTQADSA-N -1 0 467.525 4.530 1 0 JJAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(C(=O)[O-])c21 ZINC000029471322 563104648 /nfs/dbraw/zinc/10/46/48/563104648.db2.gz COFZLMJSQOLPFF-UHFFFAOYSA-N -1 0 465.517 4.592 1 0 JJAFRM CCCc1c(OCCCCCOc2ccc3c(c2)O[C@H](C(=O)[O-])CC3)ccc(C(C)=O)c1O ZINC000029546488 563105975 /nfs/dbraw/zinc/10/59/75/563105975.db2.gz CAWYJLBGABTYMK-QHCPKHFHSA-N -1 0 456.535 4.954 1 0 JJAFRM O=C([O-])[C@@H]1CCN(c2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cn2)C1 ZINC000034804127 563116397 /nfs/dbraw/zinc/11/63/97/563116397.db2.gz QHDHUEIPKWBLKG-GFCCVEGCSA-N -1 0 480.443 4.526 1 0 JJAFRM CC(C)c1cc(Oc2c(Br)cc(CCC(=O)[O-])cc2Br)n[nH]c1=O ZINC000034842506 563116791 /nfs/dbraw/zinc/11/67/91/563116791.db2.gz HKODZJFSSDWZGY-UHFFFAOYSA-N -1 0 460.122 4.640 1 0 JJAFRM CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(N)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)c(Cl)c1 ZINC000035259605 563119589 /nfs/dbraw/zinc/11/95/89/563119589.db2.gz LGXPLMSHACOVCZ-MBSHLRGSSA-N -1 0 492.041 4.652 1 0 JJAFRM COCC[C@@H](C(=O)[O-])[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 ZINC000035974273 563121648 /nfs/dbraw/zinc/12/16/48/563121648.db2.gz QAOGQNRLWKYNAK-IOASZLSFSA-N -1 0 467.374 4.712 1 0 JJAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1 ZINC000036160151 563123052 /nfs/dbraw/zinc/12/30/52/563123052.db2.gz SRSAPNTYWCSITR-FCHUYYIVSA-N -1 0 463.496 4.711 1 0 JJAFRM C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)[O-])cc1 ZINC000036330430 563125995 /nfs/dbraw/zinc/12/59/95/563125995.db2.gz ANJRETXSJRSEAS-MUUNZHRXSA-N -1 0 482.540 4.504 1 0 JJAFRM O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1cc(O)c2cc(S(=O)(=O)[O-])ccc2c1 ZINC000040567384 563146050 /nfs/dbraw/zinc/14/60/50/563146050.db2.gz NEXJBPBOUINUNJ-UHFFFAOYSA-N -1 0 499.448 4.944 1 0 JJAFRM CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000040585043 563146679 /nfs/dbraw/zinc/14/66/79/563146679.db2.gz OWMIFDPQFQEVAA-UHFFFAOYSA-N -1 0 472.950 4.896 1 0 JJAFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 ZINC000040718716 563147555 /nfs/dbraw/zinc/14/75/55/563147555.db2.gz YQQOGGKMMZWNAV-XRKRLSELSA-N -1 0 497.595 4.786 1 0 JJAFRM O=C([O-])c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1C(F)(F)F ZINC000040762615 563147821 /nfs/dbraw/zinc/14/78/21/563147821.db2.gz DKTQPKSCWKNVPJ-UHFFFAOYSA-N -1 0 455.230 4.990 1 0 JJAFRM CC(C)NC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)cc1 ZINC000040872513 563151405 /nfs/dbraw/zinc/15/14/05/563151405.db2.gz UVMMYYFIVCXCTA-UHFFFAOYSA-N -1 0 483.503 4.921 1 0 JJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NC(=O)Oc4ccccc4)ccc3c2c1)C(=O)[O-] ZINC000040952494 563160005 /nfs/dbraw/zinc/16/00/05/563160005.db2.gz YSRLIHTZJHEXLM-JOCHJYFZSA-N -1 0 482.514 4.584 1 0 JJAFRM Nc1cc(Cl)cc(Cl)c1S(=O)(=O)[N-][C@H](Cc1c[nH]c2ccccc12)C(F)(F)F ZINC000043195549 563168354 /nfs/dbraw/zinc/16/83/54/563168354.db2.gz DCRMRSLJFCGKKG-OAHLLOKOSA-N -1 0 452.285 4.509 1 0 JJAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2cccc(C(F)(F)F)c2[nH]1 ZINC000045285166 563183795 /nfs/dbraw/zinc/18/37/95/563183795.db2.gz NQABWEOIKUNDIT-OAQYLSRUSA-N -1 0 495.457 4.865 1 0 JJAFRM CC(C)(O)C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)[O-])c1ccccc1 ZINC000045339275 563191077 /nfs/dbraw/zinc/19/10/77/563191077.db2.gz XLEYZHTVSAIJHV-RUZDIDTESA-N -1 0 461.558 4.915 1 0 JJAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCOCC1)c(-c1ccsc1)c2C1CCCCC1 ZINC000045375185 563194179 /nfs/dbraw/zinc/19/41/79/563194179.db2.gz QYTLFUPVASIOAZ-UHFFFAOYSA-N -1 0 452.576 4.975 1 0 JJAFRM [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)COP(=O)([O-])[O-] ZINC000049069330 563201025 /nfs/dbraw/zinc/20/10/25/563201025.db2.gz DZBUZOQYHZEZEQ-HSZRJFAPSA-N -1 0 477.881 4.531 1 0 JJAFRM [NH3+][C@@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)([O-])[O-] ZINC000049071682 563201354 /nfs/dbraw/zinc/20/13/54/563201354.db2.gz DVJSZJXGRALSDM-XMMPIXPASA-N -1 0 491.521 4.517 1 0 JJAFRM O=c1[n-]c(SCCCc2ccccc2)nc(Cc2ccccc2)c1I ZINC000049088974 563201763 /nfs/dbraw/zinc/20/17/63/563201763.db2.gz YWGMEXMDNSLZPO-UHFFFAOYSA-N -1 0 462.356 4.690 1 0 JJAFRM Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCCOc2ccccc2)c2ccccc2n1CC(=O)[O-] ZINC000049792562 563203890 /nfs/dbraw/zinc/20/38/90/563203890.db2.gz CYHJNIDUFZLKIK-MHZLTWQESA-N -1 0 490.581 4.597 1 0 JJAFRM COc1c([O-])cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCC[C@@H](O)/C=C/c1ccccc1 ZINC000085632969 291544437 /nfs/dbraw/zinc/54/44/37/291544437.db2.gz JOWSRBGRLFBVGS-OSICKASQSA-N -1 0 460.482 4.723 1 0 biogenic,in-vitro JJAFRM CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569422 560069919 /nfs/dbraw/zinc/06/99/19/560069919.db2.gz PDSKWTUTJJKDEK-UHFFFAOYSA-N -1 0 476.525 4.737 1 0 biogenic,in-vitro JJAFRM C/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)Cn1oc(=O)[n-]c1=O ZINC000000836136 562919192 /nfs/dbraw/zinc/91/91/92/562919192.db2.gz JTRNAMLFQVOYJP-GXDHUFHOSA-N -1 0 487.434 4.794 1 0 JJAFRM CCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)[O-])c(=O)n2Cc1ccccc1OC ZINC000000841061 562919283 /nfs/dbraw/zinc/91/92/83/562919283.db2.gz RXPUBDXFISMVEU-UHFFFAOYSA-N -1 0 473.481 4.551 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2 ZINC000002022170 562924637 /nfs/dbraw/zinc/92/46/37/562924637.db2.gz KQCDAMXNJBCRPM-QFIPXVFZSA-N -1 0 471.625 4.792 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2 ZINC000003790701 562928136 /nfs/dbraw/zinc/92/81/36/562928136.db2.gz KQCDAMXNJBCRPM-JOCHJYFZSA-N -1 0 471.625 4.792 1 0 JJAFRM COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000006041473 562936670 /nfs/dbraw/zinc/93/66/70/562936670.db2.gz PRPUBBKCAZURSJ-YYONTGNISA-N -1 0 488.565 4.505 1 0 JJAFRM COc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000006041470 562936724 /nfs/dbraw/zinc/93/67/24/562936724.db2.gz PRPUBBKCAZURSJ-WGCWRMDZSA-N -1 0 488.565 4.505 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)[O-] ZINC000008829522 562955005 /nfs/dbraw/zinc/95/50/05/562955005.db2.gz UHBVLBSCOSTTAV-NRFANRHFSA-N -1 0 477.344 4.942 3 0 JJAFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 ZINC000012358070 562959529 /nfs/dbraw/zinc/95/95/29/562959529.db2.gz YQQOGGKMMZWNAV-LMSSTIIKSA-N -1 0 497.595 4.786 1 0 JJAFRM O=C([O-])Cc1cccc(OCC[C@@H]2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000012358449 562959675 /nfs/dbraw/zinc/95/96/75/562959675.db2.gz FJWLGYCKIPIEII-QHCPKHFHSA-N -1 0 451.906 4.730 1 0 JJAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)[O-] ZINC000013125844 562961484 /nfs/dbraw/zinc/96/14/84/562961484.db2.gz ULHASLWVNYLBCX-RUZDIDTESA-N -1 0 458.514 4.788 3 0 JJAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)NC(=O)c1ccccc1Cl ZINC000013443089 562963780 /nfs/dbraw/zinc/96/37/80/562963780.db2.gz SMLOQBZGASIRLU-QHCPKHFHSA-N -1 0 473.916 4.566 1 0 JJAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013443140 562963785 /nfs/dbraw/zinc/96/37/85/562963785.db2.gz QXVQARABRMMMCH-FTIBLKPPSA-N -1 0 497.595 4.815 1 0 JJAFRM Cc1c(C(=O)C(N)=O)c2c(cccc2OCCCC(=O)[O-])n1Cc1ccccc1-c1ccccc1 ZINC000013445802 562964094 /nfs/dbraw/zinc/96/40/94/562964094.db2.gz APBJZHFMQDIKOQ-UHFFFAOYSA-N -1 0 470.525 4.577 1 0 JJAFRM C[C@@H](c1ccccc1)n1cnc2c1C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000013446817 562964313 /nfs/dbraw/zinc/96/43/13/562964313.db2.gz VEKCHCHITAALNX-FNZWTVRRSA-N -1 0 465.553 4.662 1 0 JJAFRM Cc1ccc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446889 562964315 /nfs/dbraw/zinc/96/43/15/562964315.db2.gz HAESDYUPXFHGPG-MHZLTWQESA-N -1 0 479.580 4.718 1 0 JJAFRM O=C([O-])c1ccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)cc1 ZINC000013452765 562964844 /nfs/dbraw/zinc/96/48/44/562964844.db2.gz WKGVCORJTYTIGR-UHFFFAOYSA-N -1 0 453.527 4.927 1 0 JJAFRM Cc1ccc(S(=O)(=O)C2(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)[O-])CCCC2)cc1 ZINC000013488128 562968215 /nfs/dbraw/zinc/96/82/15/562968215.db2.gz OBUOQRQKUWJTQM-VWLOTQADSA-N -1 0 491.609 4.561 1 0 JJAFRM O=C([O-])CCCCC(=O)C[C@H]1[C@H](NS(=O)(=O)c2ccc3oc4ccccc4c3c2)[C@@H]2CC[C@H]1C2 ZINC000013521339 562970947 /nfs/dbraw/zinc/97/09/47/562970947.db2.gz AVJGDLRNDRGUDR-APTCDMJNSA-N -1 0 483.586 4.883 1 0 JJAFRM CS[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583047 562976050 /nfs/dbraw/zinc/97/60/50/562976050.db2.gz ZWIGLVLWFMWWPB-PSRNMDMQSA-N -1 0 490.710 4.741 1 0 JJAFRM Cc1cn(Cc2ccc(C(=O)[O-])cc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 ZINC000013589731 562978174 /nfs/dbraw/zinc/97/81/74/562978174.db2.gz HGNNCCDNQVJZKO-UHFFFAOYSA-N -1 0 470.312 4.889 1 0 JJAFRM CC(C)(C)OC(=O)NCCC(=O)Nc1cccc([C@@H](c2c([O-])c3ccccc3oc2=O)C2CC2)c1 ZINC000013743240 562987647 /nfs/dbraw/zinc/98/76/47/562987647.db2.gz AIQMZJQTKPUPCL-QFIPXVFZSA-N -1 0 478.545 4.894 1 0 JJAFRM CC[C@@H](c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000013743230 562987660 /nfs/dbraw/zinc/98/76/60/562987660.db2.gz UAAYYKMYQJYAMU-YJBOKZPZSA-N -1 0 466.534 4.892 1 0 JJAFRM COc1cc(OC)nc(O[C@H](C(=O)[O-])C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1 ZINC000013756051 562988629 /nfs/dbraw/zinc/98/86/29/562988629.db2.gz PPUGAGCZTJDLOJ-HSZRJFAPSA-N -1 0 480.561 4.722 1 0 JJAFRM Cc1ccc(NC(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)[O-])cc2)cc1 ZINC000013818763 562997015 /nfs/dbraw/zinc/99/70/15/562997015.db2.gz ODFOVGIBIJCVKM-NRFANRHFSA-N -1 0 452.894 4.685 1 0 JJAFRM COc1ccc2c(ccc(OCC(F)(F)F)c2C(=S)N(C)CC(=O)[O-])c1C(F)(F)F ZINC000013823538 562998044 /nfs/dbraw/zinc/99/80/44/562998044.db2.gz QLYMNTCSNVHHKK-UHFFFAOYSA-N -1 0 455.376 4.500 1 0 JJAFRM Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(C(C)C)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013833961 563000710 /nfs/dbraw/zinc/00/07/10/563000710.db2.gz OFLGDXCJEMRJRI-VRDGUJSXSA-N -1 0 470.516 4.984 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 ZINC000013833953 563000721 /nfs/dbraw/zinc/00/07/21/563000721.db2.gz WQXDCZIGRVCRLY-AQRBRUGDSA-N -1 0 482.405 4.571 1 0 JJAFRM CN(C)C(=O)[C@@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834144 563000793 /nfs/dbraw/zinc/00/07/93/563000793.db2.gz UJIARGNAZVDZNC-QHCPKHFHSA-N -1 0 470.525 4.887 1 0 JJAFRM COC(=O)[C@@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834134 563000802 /nfs/dbraw/zinc/00/08/02/563000802.db2.gz NOJKXRJYQVKQQZ-QFIPXVFZSA-N -1 0 457.482 4.971 1 0 JJAFRM CS(=O)(=O)[C@@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834153 563000905 /nfs/dbraw/zinc/00/09/05/563000905.db2.gz BZVCOBUTWNNQOW-QFIPXVFZSA-N -1 0 477.538 4.800 1 0 JJAFRM O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12 ZINC000013860782 563002300 /nfs/dbraw/zinc/00/23/00/563002300.db2.gz PQTRZKFVZIHTER-UHFFFAOYSA-N -1 0 487.381 4.719 1 0 JJAFRM CC(C)c1nc2cc(-c3ccco3)nn2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013889371 563004283 /nfs/dbraw/zinc/00/42/83/563004283.db2.gz WANIYIQHARHLSC-BGGMYYEUSA-N -1 0 479.508 4.519 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@@H]1CC(=O)[O-] ZINC000013976321 563004946 /nfs/dbraw/zinc/00/49/46/563004946.db2.gz LNPWCFLOKKYSBZ-GFCCVEGCSA-N -1 0 484.521 4.962 1 0 JJAFRM O=C([O-])c1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccccc2)cc1 ZINC000016850728 563013253 /nfs/dbraw/zinc/01/32/53/563013253.db2.gz WTKTVCYHQVVXTP-AWNIVKPZSA-N -1 0 494.288 4.859 1 0 JJAFRM CC(C)c1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000026187370 563024094 /nfs/dbraw/zinc/02/40/94/563024094.db2.gz IKERBZCMHBAVGU-ITWZMISCSA-N -1 0 489.547 4.950 1 0 JJAFRM O=C([O-])[C@@H](OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644226 563031678 /nfs/dbraw/zinc/03/16/78/563031678.db2.gz PQAPWPWSTXNXTL-FTJBHMTQSA-N -1 0 464.993 4.890 1 0 JJAFRM Cc1cc(C)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)c1 ZINC000026752986 563035328 /nfs/dbraw/zinc/03/53/28/563035328.db2.gz RZFGGGCCEIXACO-DHIUTWEWSA-N -1 0 470.512 4.727 1 0 JJAFRM CCCc1c(OC[C@@H](O)COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)ccc(Cl)c1Cl ZINC000027201703 563041443 /nfs/dbraw/zinc/04/14/43/563041443.db2.gz KFZLOMSRDLLOCK-IFXJQAMLSA-N -1 0 484.401 4.659 1 0 JJAFRM CNC(=O)/C(=C\c1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000027302842 563042403 /nfs/dbraw/zinc/04/24/03/563042403.db2.gz SOZMHURXURJVBZ-CJLVFECKSA-N -1 0 454.482 4.759 1 0 JJAFRM CCOc1cc(CC(=O)N[C@H](CC2CC2)c2ccccc2N2CCCCC2)ccc1C(=O)[O-] ZINC000027560423 563046690 /nfs/dbraw/zinc/04/66/90/563046690.db2.gz VKXHKEMGXCBUIC-HSZRJFAPSA-N -1 0 450.579 4.974 1 0 JJAFRM CCOc1cc(CC(=O)N[C@@H](CC2CC2)c2ccccc2N2CCCCC2)ccc1C(=O)[O-] ZINC000027560421 563046763 /nfs/dbraw/zinc/04/67/63/563046763.db2.gz VKXHKEMGXCBUIC-QHCPKHFHSA-N -1 0 450.579 4.974 1 0 JJAFRM COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)cc1OC ZINC000028524768 563067339 /nfs/dbraw/zinc/06/73/39/563067339.db2.gz GNXHGZZMPKQVRQ-WUXMJOGZSA-N -1 0 458.470 4.791 1 0 JJAFRM O=S(=O)([N-]c1nc2c(cccc2I)o1)c1cc(Cl)ccc1Cl ZINC000028572150 563071213 /nfs/dbraw/zinc/07/12/13/563071213.db2.gz TZVWKKHXEXMLRL-UHFFFAOYSA-N -1 0 469.087 4.540 1 0 JJAFRM CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2c(C)cccc2C(=O)[O-])cc1 ZINC000028760516 563078108 /nfs/dbraw/zinc/07/81/08/563078108.db2.gz LKRRFASIUJMGTQ-UHFFFAOYSA-N -1 0 497.979 4.902 1 0 JJAFRM O=C([O-])CCc1cc(Cc2ccccc2)cc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028769083 563079052 /nfs/dbraw/zinc/07/90/52/563079052.db2.gz BQVKSEBSDRKNTM-HSZRJFAPSA-N -1 0 484.017 4.784 1 0 JJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)[O-])Cc2ccccn2)cc1 ZINC000028949158 563086708 /nfs/dbraw/zinc/08/67/08/563086708.db2.gz UGNCHYOBPJJLAH-UHFFFAOYSA-N -1 0 457.530 4.753 1 0 JJAFRM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028975598 563090073 /nfs/dbraw/zinc/09/00/73/563090073.db2.gz XXXIDXMAUYIGBL-UHFFFAOYSA-N -1 0 460.486 4.896 1 0 JJAFRM CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)[O-] ZINC000029053838 563093288 /nfs/dbraw/zinc/09/32/88/563093288.db2.gz VLNHDFGBHPLYER-LLVKDONJSA-N -1 0 453.944 4.951 1 0 JJAFRM 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CCOC(=O)N1C[C@H](C(=O)[O-])[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1 ZINC000038748993 563135388 /nfs/dbraw/zinc/13/53/88/563135388.db2.gz HOZBJZOTPAZMJT-GGAORHGYSA-N -1 0 478.545 4.603 1 0 JJAFRM CC[C@H](C)[C@H](Nc1nc(-c2ccccc2)nc2ccc(I)cc21)C(=O)[O-] ZINC000040392683 563138103 /nfs/dbraw/zinc/13/81/03/563138103.db2.gz ZCTXOZCYQBWNCF-SJCJKPOMSA-N -1 0 461.303 4.813 1 0 JJAFRM O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(Cl)c21 ZINC000040393500 563138450 /nfs/dbraw/zinc/13/84/50/563138450.db2.gz FKMDWJKGKCPDOX-UHFFFAOYSA-N -1 0 452.894 4.863 1 0 JJAFRM CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCC[C@H]1CC(=O)[O-] ZINC000040409428 563140515 /nfs/dbraw/zinc/14/05/15/563140515.db2.gz WBSMJRCXYPFSIK-NSHDSACASA-N -1 0 468.959 4.736 1 0 JJAFRM CCCC(=O)O[C@]1(C(=O)[O-])[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCC)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000040476741 563144411 /nfs/dbraw/zinc/14/44/11/563144411.db2.gz YODLZOCHDMBAPP-XAHZZDGUSA-N -1 0 490.612 4.940 1 0 JJAFRM CC(C)C(=O)NCc1ccc(NC(=O)/C=C2\C[C@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1 ZINC000040487435 563144513 /nfs/dbraw/zinc/14/45/13/563144513.db2.gz OXWCBNKJFVARHS-XOVNIXPASA-N -1 0 476.360 4.557 1 0 JJAFRM COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)[O-])ccc3F)c3ncccc23)cc1 ZINC000040860538 563149931 /nfs/dbraw/zinc/14/99/31/563149931.db2.gz GOUUJVYUPXBGJV-INIZCTEOSA-N -1 0 462.477 4.624 1 0 JJAFRM Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)[O-])c4ccccc43)c(Cl)c2)n1 ZINC000040916215 563155646 /nfs/dbraw/zinc/15/56/46/563155646.db2.gz WWYOUXCBBIIJAP-AQTBWJFISA-N -1 0 457.864 4.988 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC(C)C)cc1 ZINC000040933772 563156948 /nfs/dbraw/zinc/15/69/48/563156948.db2.gz BBBLYZCYWLNHFC-UHFFFAOYSA-N -1 0 480.652 4.967 1 0 JJAFRM Cc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc4c3c2)cc1 ZINC000042890433 563163479 /nfs/dbraw/zinc/16/34/79/563163479.db2.gz OZAYVSZVQPANBZ-QHCPKHFHSA-N -1 0 496.541 4.893 1 0 JJAFRM 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O=c1c2c(oc([O-])c1[C@@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 ZINC000100044685 581101487 /nfs/dbraw/zinc/10/14/87/581101487.db2.gz FKTMHPFYSWFORA-XMMPIXPASA-N -1 0 479.598 4.915 1 0 JJAFRM C[C@H]1CC[C@]2(C(=O)[O-])CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4C=C[C@]3(O)[C@H]2[C@H]1C ZINC000095098940 560062827 /nfs/dbraw/zinc/06/28/27/560062827.db2.gz JXBQWUQZVYWFTP-MPVWDPCJSA-N -1 0 474.682 4.641 1 0 biogenic,in-vitro JJAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(CNC(=O)NC2CC2)cc1 ZINC000001486263 562920138 /nfs/dbraw/zinc/92/01/38/562920138.db2.gz HNFGLNQNETXHFS-BQYQJAHWSA-N -1 0 487.343 4.786 1 0 JJAFRM COc1ccc(C(=O)C[C@H](c2ccc(OC)c(OC)c2)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000001743676 562923352 /nfs/dbraw/zinc/92/33/52/562923352.db2.gz XZHBYYZYTIEPLA-LJQANCHMSA-N -1 0 490.508 4.938 1 0 JJAFRM COc1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000002035097 562924630 /nfs/dbraw/zinc/92/46/30/562924630.db2.gz NIKYDTDTULWRNP-SFHVURJKSA-N -1 0 474.465 4.649 1 0 JJAFRM COC(=O)[C@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000003789029 562928128 /nfs/dbraw/zinc/92/81/28/562928128.db2.gz NOJKXRJYQVKQQZ-JOCHJYFZSA-N -1 0 457.482 4.971 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@@H](Cn1cc([C@@H](c3ccccc3)c3cccnc3)cn1)C2 ZINC000003793166 562928267 /nfs/dbraw/zinc/92/82/67/562928267.db2.gz BGIILQPESRXMGT-NGOKVRLYSA-N -1 0 453.542 4.727 1 0 JJAFRM COc1cc(CCC[C@@H]2SC(=O)[N-]C2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000003825496 562929445 /nfs/dbraw/zinc/92/94/45/562929445.db2.gz VSQBRHCOFQIKSC-NRFANRHFSA-N -1 0 452.532 4.912 1 0 JJAFRM CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000003875238 562929685 /nfs/dbraw/zinc/92/96/85/562929685.db2.gz ZOROCKTULVQQGN-KRWDZBQOSA-N -1 0 452.507 4.504 1 0 JJAFRM COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4c(C)noc4C)oc3C)cc2)cc1 ZINC000003962734 562931090 /nfs/dbraw/zinc/93/10/90/562931090.db2.gz RVKMFHAPJHKOPR-UHFFFAOYSA-N -1 0 496.541 4.566 1 0 JJAFRM Cc1c([C@H](c2ccc(F)cc2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000008682543 562951458 /nfs/dbraw/zinc/95/14/58/562951458.db2.gz WUFMYZLNIJTZPQ-QHCPKHFHSA-N -1 0 456.473 4.616 1 0 JJAFRM O=C([O-])CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 ZINC000011689330 562957602 /nfs/dbraw/zinc/95/76/02/562957602.db2.gz ISMHAZMNDUAHLK-GOSISDBHSA-N -1 0 453.004 4.688 1 0 JJAFRM COc1ccc(C[C@@H](Oc2ccccc2)C(=O)[O-])cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012358295 562959568 /nfs/dbraw/zinc/95/95/68/562959568.db2.gz QJSARCARJGAOEQ-JOCHJYFZSA-N -1 0 473.447 4.719 1 0 JJAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2cc(F)ccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358472 562959695 /nfs/dbraw/zinc/95/96/95/562959695.db2.gz REUZLOGLHNBRJM-JOCHJYFZSA-N -1 0 469.896 4.870 1 0 JJAFRM CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473410 562966221 /nfs/dbraw/zinc/96/62/21/562966221.db2.gz UAOPWSFFJRKKGG-AREMUKBSSA-N -1 0 474.465 4.953 1 0 JJAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000013476891 562967274 /nfs/dbraw/zinc/96/72/74/562967274.db2.gz YMUOECNFFPURFZ-VSFNCYNZSA-N -1 0 460.574 4.657 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cc2ncco2)c1C ZINC000013492880 562970047 /nfs/dbraw/zinc/97/00/47/562970047.db2.gz QSDFLNIZMIGXOO-UHFFFAOYSA-N -1 0 476.514 4.993 1 0 JJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2c3ccccc3n3nnnc3c2C(=O)[O-])cc1 ZINC000013560858 562975399 /nfs/dbraw/zinc/97/53/99/562975399.db2.gz HCPXGEGUGVVACK-UHFFFAOYSA-N -1 0 477.528 4.615 1 0 JJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNC(=S)NCc1ccccc1)c1ccccc1CO2 ZINC000013727030 562984983 /nfs/dbraw/zinc/98/49/83/562984983.db2.gz BRTBMCTUQJSFKN-HSZRJFAPSA-N -1 0 464.612 4.764 1 0 JJAFRM Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)[O-])c3cccnc3)cc2)cc1 ZINC000013733183 562985539 /nfs/dbraw/zinc/98/55/39/562985539.db2.gz XBMUFQALKMIYCY-KXEZBXAJSA-N -1 0 464.587 4.598 1 0 JJAFRM O=C([O-])CCC[C@@H](c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733223 562985592 /nfs/dbraw/zinc/98/55/92/562985592.db2.gz HQAGYVZFEKMBFE-QHCPKHFHSA-N -1 0 472.994 4.643 1 0 JJAFRM CCCc1c(OCCCOc2cc(O)c(-c3cc[nH]n3)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2 ZINC000013738053 562986391 /nfs/dbraw/zinc/98/63/91/562986391.db2.gz PIBAZYPPVCPIBO-XMMPIXPASA-N -1 0 480.561 4.923 1 0 JJAFRM CC[C@@H](c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c([O-])c2ccccc2oc1=O ZINC000013743226 562987657 /nfs/dbraw/zinc/98/76/57/562987657.db2.gz ZIOWKDUMRNTJAM-SFHVURJKSA-N -1 0 466.534 4.894 1 0 JJAFRM CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781616 562992267 /nfs/dbraw/zinc/99/22/67/562992267.db2.gz MAEKAQMLARCSLM-QFIPXVFZSA-N -1 0 452.601 4.977 1 0 JJAFRM CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000013800682 562994003 /nfs/dbraw/zinc/99/40/03/562994003.db2.gz OKLOPBKXGZVBCB-QHCPKHFHSA-N -1 0 450.560 4.572 1 0 JJAFRM CCCCc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828066 562998931 /nfs/dbraw/zinc/99/89/31/562998931.db2.gz ZEUQXHJIQUQRPL-UHFFFAOYSA-N -1 0 452.518 4.973 1 0 JJAFRM CCCc1nc(-n2c(C)ccc2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832363 562999722 /nfs/dbraw/zinc/99/97/22/562999722.db2.gz LEEKGKPQQNBTMQ-UHFFFAOYSA-N -1 0 481.560 4.837 1 0 JJAFRM CCCc1nc(-n2cccc2)c(C=CC(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832376 562999730 /nfs/dbraw/zinc/99/97/30/562999730.db2.gz OQNKPXIIHNLSKT-CCEZHUSRSA-N -1 0 479.544 4.620 1 0 JJAFRM O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](C1CCCCC1)CCC2 ZINC000013833992 563000725 /nfs/dbraw/zinc/00/07/25/563000725.db2.gz ZFYPCJNNCKLVNC-SKVUXMFSSA-N -1 0 456.558 4.611 1 0 JJAFRM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3ccc4ccccc4c3O)c1)C2=O ZINC000022023158 563016713 /nfs/dbraw/zinc/01/67/13/563016713.db2.gz MZJXXIMMXMRKOY-UHFFFAOYSA-N -1 0 486.867 4.950 1 0 JJAFRM CCCc1c(OC[C@H](O)COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)ccc(Cl)c1Cl ZINC000027201699 563041424 /nfs/dbraw/zinc/04/14/24/563041424.db2.gz KFZLOMSRDLLOCK-KUHUBIRLSA-N -1 0 484.401 4.659 1 0 JJAFRM COc1ccc(CN(C(=O)c2ccc(OC)cc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027640961 563048038 /nfs/dbraw/zinc/04/80/38/563048038.db2.gz WVZXEAKGHGVIBQ-RUZDIDTESA-N -1 0 458.514 4.523 1 0 JJAFRM COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027643821 563048226 /nfs/dbraw/zinc/04/82/26/563048226.db2.gz NEOHGZSHDFLGNS-DVOKUDDGSA-N -1 0 498.535 4.643 1 0 JJAFRM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000028369977 563062291 /nfs/dbraw/zinc/06/22/91/563062291.db2.gz QGLWEIVMEWURAD-QOYOWLGKSA-N -1 0 455.643 4.600 1 0 JJAFRM COCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704667 563075266 /nfs/dbraw/zinc/07/52/66/563075266.db2.gz CKSQBKBDETUZLE-QGZVFWFLSA-N -1 0 460.470 4.637 1 0 JJAFRM CCCCc1nc(Cl)c(CNC(=O)OC)n1Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000028762783 563078415 /nfs/dbraw/zinc/07/84/15/563078415.db2.gz VGLLIYQUSAAWIY-UHFFFAOYSA-N -1 0 483.952 4.713 1 0 JJAFRM CCOc1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)(F)F)CC2)c(F)c1 ZINC000029129361 563096681 /nfs/dbraw/zinc/09/66/81/563096681.db2.gz XSVAPUHZYSLGKD-GFCCVEGCSA-N -1 0 472.866 4.933 1 0 JJAFRM COC(=O)[C@@H]1CC(=C([O-])c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000029134411 563097914 /nfs/dbraw/zinc/09/79/14/563097914.db2.gz DCDXFHSHVGTAIZ-BEMLAFAFSA-N -1 0 478.541 4.568 1 0 JJAFRM COc1nc(Br)cnc1[N-]S(=O)(=O)c1ccccc1-c1ccc(CC(C)C)cc1 ZINC000029207901 563098423 /nfs/dbraw/zinc/09/84/23/563098423.db2.gz MGBBQRGEPMWHTQ-UHFFFAOYSA-N -1 0 476.396 4.914 1 0 JJAFRM COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O[P@@](=O)([O-])OCC(F)(F)F ZINC000029252874 563099691 /nfs/dbraw/zinc/09/96/91/563099691.db2.gz GXIJPSMISKOBOM-WAYWQWQTSA-N -1 0 478.356 4.950 1 0 JJAFRM O=C1C[C@H](c2nnn[n-]2)Oc2cc(CCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029406007 563102910 /nfs/dbraw/zinc/10/29/10/563102910.db2.gz JGJWEDAVARVCGK-HHHXNRCGSA-N -1 0 477.524 4.819 1 0 JJAFRM O=C([O-])c1cn(CCO)c2cc(C(F)(F)F)c(Cc3cccc(Cl)c3Cl)cc2c1=O ZINC000033818006 563110895 /nfs/dbraw/zinc/11/08/95/563110895.db2.gz DNZIJGPLYCYKQP-UHFFFAOYSA-N -1 0 460.235 4.608 1 0 JJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000034443936 563113629 /nfs/dbraw/zinc/11/36/29/563113629.db2.gz UFKREXXXYPUDAP-UHFFFAOYSA-N -1 0 484.556 4.630 1 0 JJAFRM Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717809 563114802 /nfs/dbraw/zinc/11/48/02/563114802.db2.gz GVNZTMIFBDSOFE-HSZRJFAPSA-N -1 0 476.451 4.862 1 0 JJAFRM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000036176315 563123281 /nfs/dbraw/zinc/12/32/81/563123281.db2.gz JFXIPXKPXNHKHR-UHFFFAOYSA-N -1 0 461.609 4.827 1 0 JJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2c3ccccc3c(=O)n(C)c2C(=O)[O-])cc1 ZINC000036222522 563124628 /nfs/dbraw/zinc/12/46/28/563124628.db2.gz UUTPXLIURPXEIR-UHFFFAOYSA-N -1 0 466.541 4.876 1 0 JJAFRM COc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000036242352 563124825 /nfs/dbraw/zinc/12/48/25/563124825.db2.gz WPGZXQCLJIYEMI-QSUDUHBFSA-N -1 0 486.521 4.697 1 0 JJAFRM Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)[O-])=CC[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000036387311 563129156 /nfs/dbraw/zinc/12/91/56/563129156.db2.gz HVRJPZGZKIEMTP-DHLKQENFSA-N -1 0 495.528 4.751 3 0 JJAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OCCCN(C=O)c1ccc(CC(=O)[O-])cc1 ZINC000038157668 563132865 /nfs/dbraw/zinc/13/28/65/563132865.db2.gz IYBMLNAFDWNTRP-UHFFFAOYSA-N -1 0 464.440 4.858 1 0 JJAFRM C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CC)oc3C)ccc2C[C@H]1C(=O)[O-] ZINC000038401704 563134277 /nfs/dbraw/zinc/13/42/77/563134277.db2.gz FLZRZOXIWXGBOS-MGXYEQLBSA-N -1 0 464.562 4.888 1 0 JJAFRM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1 ZINC000040585169 563146775 /nfs/dbraw/zinc/14/67/75/563146775.db2.gz REWOEEQGFJIRKA-UHFFFAOYSA-N -1 0 479.341 4.769 1 0 JJAFRM CC(=O)Nc1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)c1 ZINC000040849112 563149769 /nfs/dbraw/zinc/14/97/69/563149769.db2.gz YNELRVUKEUDBSB-UHFFFAOYSA-N -1 0 455.449 4.741 1 0 JJAFRM O=C([O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O ZINC000040877039 563152480 /nfs/dbraw/zinc/15/24/80/563152480.db2.gz HQSSUNUKWAZRMC-WSOLHVCVSA-N -1 0 465.509 4.528 1 0 JJAFRM CO[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)[O-] ZINC000040915098 563155387 /nfs/dbraw/zinc/15/53/87/563155387.db2.gz ZOGQVDNJFFFWNX-HXOBKFHXSA-N -1 0 463.534 4.627 1 0 JJAFRM CCCCc1nc2cc(S(=O)(=O)NC)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000040935073 563157641 /nfs/dbraw/zinc/15/76/41/563157641.db2.gz CMTFLSAUVQBGSJ-UHFFFAOYSA-N -1 0 477.586 4.701 1 0 JJAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)[O-] ZINC000040952862 563160106 /nfs/dbraw/zinc/16/01/06/563160106.db2.gz HUDBGKUNLWLMCD-FQEVSTJZSA-N -1 0 487.559 4.679 1 0 JJAFRM Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)[O-])c1 ZINC000040975332 563161914 /nfs/dbraw/zinc/16/19/14/563161914.db2.gz XRYHLHMCGUJLKK-UHFFFAOYSA-N -1 0 468.918 4.791 1 0 JJAFRM Cc1ccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)COP(=O)([O-])[O-])cc3)c(F)c2)cc1 ZINC000049068200 563200897 /nfs/dbraw/zinc/20/08/97/563200897.db2.gz XLSUBSWAZGYKFU-XMMPIXPASA-N -1 0 491.521 4.684 1 0 JJAFRM COc1cc([C@@H]2CC(c3c([O-])c4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC ZINC000049115926 563202845 /nfs/dbraw/zinc/20/28/45/563202845.db2.gz LHVVNGFUFWQHPM-FQEVSTJZSA-N -1 0 472.497 4.880 1 0 JJAFRM COc1cc(/C=C2\SC(=O)N(Cc3ccncc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053230338 563205311 /nfs/dbraw/zinc/20/53/11/563205311.db2.gz GEWPCRMOZOCTCA-XKZIYDEJSA-N -1 0 476.510 4.604 1 0 JJAFRM COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)[O-])c2C)cc1 ZINC000053312866 563205797 /nfs/dbraw/zinc/20/57/97/563205797.db2.gz VOEBMPAZQQYYGC-BKUYFWCQSA-N -1 0 474.517 4.794 1 0 JJAFRM C/C(NNC(=S)c1ccc(C(=O)[O-])cc1)=C1\c2ccccc2N(c2ccc3c(c2)CCC3)C1=O ZINC000058592473 563208231 /nfs/dbraw/zinc/20/82/31/563208231.db2.gz FNCHCRHTQRNBTI-JLPGSUDCSA-N -1 0 469.566 4.753 1 0 JJAFRM CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C ZINC000100784294 571841578 /nfs/dbraw/zinc/84/15/78/571841578.db2.gz PXQFFMATXFLUPK-ALJRBHPNSA-N -1 0 490.637 4.913 1 0 endogenous,in-man JJAFRM CC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H]2c4ccc(O)cc4O[C@H](C(C)(C)O)C[C@@H]2C3=O)O1 ZINC000095909671 560059472 /nfs/dbraw/zinc/05/94/72/560059472.db2.gz ZLKSXUBCQTYLCK-WQOJXYMKSA-N -1 0 452.503 4.527 1 0 biogenic,in-vitro JJAFRM CCCCc1nc2c(c(C(=O)[O-])ncc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001534849 562920603 /nfs/dbraw/zinc/92/06/03/562920603.db2.gz GCEPCIJDUCGARX-UHFFFAOYSA-N -1 0 467.533 4.676 1 0 JJAFRM O=c1c([O-])c(-c2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O ZINC000001539206 562920792 /nfs/dbraw/zinc/92/07/92/562920792.db2.gz LBGVQLLJNUGTJG-UHFFFAOYSA-N -1 0 479.458 4.622 1 0 JJAFRM O=C([O-])c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1 ZINC000003927996 562930073 /nfs/dbraw/zinc/93/00/73/562930073.db2.gz KNIPEGYGJZUGKY-UHFFFAOYSA-N -1 0 495.543 4.901 1 0 JJAFRM O=C(C1=C2C(=C([O-])N(c3ccc(Cl)c(Cl)c3)C2O)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000003974232 562931315 /nfs/dbraw/zinc/93/13/15/562931315.db2.gz WMWJWVVDNQAKMI-CLAROIROSA-N -1 0 465.336 4.695 1 0 JJAFRM CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000005940464 562935869 /nfs/dbraw/zinc/93/58/69/562935869.db2.gz CYIRYOABMSXHDK-OAHLLOKOSA-N -1 0 451.403 4.522 1 0 JJAFRM O=C([O-])Cc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013442089 562963563 /nfs/dbraw/zinc/96/35/63/562963563.db2.gz ZEYKKDIJNGWYAA-SFHVURJKSA-N -1 0 465.399 4.525 1 0 JJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCCC2)C(=O)[O-])cc1 ZINC000013445356 562964037 /nfs/dbraw/zinc/96/40/37/562964037.db2.gz WCRJXUAYNQYKOD-DEOSSOPVSA-N -1 0 458.558 4.771 1 0 JJAFRM O=C([O-])[C@@H]1Cc2c(ncn2CCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446814 562964186 /nfs/dbraw/zinc/96/41/86/562964186.db2.gz BCWOVFVJCYQPCS-MHZLTWQESA-N -1 0 479.580 4.686 1 0 JJAFRM Cc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@H]2C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000013446699 562964204 /nfs/dbraw/zinc/96/42/04/562964204.db2.gz JHDMCMMALKGBMK-MHZLTWQESA-N -1 0 479.580 4.718 1 0 JJAFRM CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473405 562966236 /nfs/dbraw/zinc/96/62/36/562966236.db2.gz MNDFDHZJDKQKOP-SANMLTNESA-N -1 0 474.465 4.951 1 0 JJAFRM COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)C(C)(C)C)cc2F)cc1 ZINC000013526724 562971606 /nfs/dbraw/zinc/97/16/06/562971606.db2.gz OXRMIMDOMFVNKF-UHFFFAOYSA-N -1 0 499.486 4.557 1 0 JJAFRM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(c1)C=C/C2=C\Cn1oc(=O)[n-]c1=O ZINC000013558161 562974250 /nfs/dbraw/zinc/97/42/50/562974250.db2.gz ZEVBYKRSAJOYKB-XNTDXEJSSA-N -1 0 497.429 4.801 1 0 JJAFRM COc1cccc(OC)c1C(=O)NCCS[C@H]1c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013727003 562984994 /nfs/dbraw/zinc/98/49/94/562984994.db2.gz CPOIWFNYSDMQMF-DEOSSOPVSA-N -1 0 479.554 4.547 1 0 JJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)[O-] ZINC000013732395 562985302 /nfs/dbraw/zinc/98/53/02/562985302.db2.gz JBNQQECDSYYAAT-UHFFFAOYSA-N -1 0 454.530 4.560 1 0 JJAFRM O=C([O-])CCC/C=C(\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733162 562985580 /nfs/dbraw/zinc/98/55/80/562985580.db2.gz PHEUETCAYVRPIK-MUDSWDHVSA-N -1 0 470.978 4.900 1 0 JJAFRM C[C@@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1 ZINC000013800131 562993723 /nfs/dbraw/zinc/99/37/23/562993723.db2.gz WYLUCLAWPOGJLR-VQCYPWCPSA-N -1 0 461.305 4.554 1 0 JJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Cc2c(C)cc(C)c(O)c2C)c1Cl ZINC000013801683 562994139 /nfs/dbraw/zinc/99/41/39/562994139.db2.gz YHVRYVBITHJKNK-UHFFFAOYSA-N -1 0 454.957 4.555 1 0 JJAFRM Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)c1 ZINC000013824668 562998091 /nfs/dbraw/zinc/99/80/91/562998091.db2.gz RZFGGGCCEIXACO-PKTZIBPZSA-N -1 0 470.512 4.727 1 0 JJAFRM C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCC(=O)[O-])CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 ZINC000013835904 563001499 /nfs/dbraw/zinc/00/14/99/563001499.db2.gz FKSFYVXNVAIHFV-LHDPSMIPSA-N -1 0 478.969 4.982 1 0 JJAFRM COC[C@H](C)Oc1cc(OCC(F)(F)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC000014210306 563005659 /nfs/dbraw/zinc/00/56/59/563005659.db2.gz PPIYZEGVMJHCLQ-INIZCTEOSA-N -1 0 486.471 4.617 1 0 JJAFRM O=C([O-])CCc1c(Cc2ccccc2)ccc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000026003467 563021387 /nfs/dbraw/zinc/02/13/87/563021387.db2.gz ZNHWUPTZUNBCFX-JOCHJYFZSA-N -1 0 484.017 4.784 1 0 JJAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCCC(=O)[O-] ZINC000026504963 563029410 /nfs/dbraw/zinc/02/94/10/563029410.db2.gz VUXUVFLJZDSQCW-SFTDATJTSA-N -1 0 454.567 4.790 1 0 JJAFRM CC[C@H](NC(=O)c1cc(OCCOC)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000026675316 563033589 /nfs/dbraw/zinc/03/35/89/563033589.db2.gz MHQOGALEUZOAPQ-DEOSSOPVSA-N -1 0 482.602 4.702 1 0 JJAFRM O=C([O-])C[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2COc2ccccc2)OC1=O ZINC000027107780 563040469 /nfs/dbraw/zinc/04/04/69/563040469.db2.gz QIUZKUFUXBLRNT-RDGATRHJSA-N -1 0 460.954 4.933 1 0 JJAFRM CN(C[C@H](Oc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000027311023 563042563 /nfs/dbraw/zinc/04/25/63/563042563.db2.gz YZCFQGJWMZCZCY-GOTSBHOMSA-N -1 0 473.554 4.978 1 0 JJAFRM Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CCCC3)cc2)c1 ZINC000028218707 563057777 /nfs/dbraw/zinc/05/77/77/563057777.db2.gz DKGDPAADAXVLJS-DEOSSOPVSA-N -1 0 480.605 4.792 1 0 JJAFRM CCCOC(=O)N(CC(=O)[O-])C(=O)c1c(Br)ccc2c1ccc(OC)c2C(F)(F)F ZINC000028377785 563062805 /nfs/dbraw/zinc/06/28/05/563062805.db2.gz WXJZQYCCMBVGJO-UHFFFAOYSA-N -1 0 492.244 4.703 1 0 JJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3C2)cc1 ZINC000028386813 563063285 /nfs/dbraw/zinc/06/32/85/563063285.db2.gz YSSBWOZPOQDJSI-LJQANCHMSA-N -1 0 455.510 4.895 1 0 JJAFRM O=C([O-])[C@H](Cc1ccccc1)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028459623 563064552 /nfs/dbraw/zinc/06/45/52/563064552.db2.gz VJRRUVJGDMRGHK-HXUWFJFHSA-N -1 0 459.527 4.780 1 0 JJAFRM O=C([O-])/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccccc1 ZINC000028522641 563066612 /nfs/dbraw/zinc/06/66/12/563066612.db2.gz YFLCAWCQWOIGOL-RGEXLXHISA-N -1 0 485.277 4.939 1 0 JJAFRM CCCCc1nc(COC(C)=O)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000028763435 563078342 /nfs/dbraw/zinc/07/83/42/563078342.db2.gz ZMLMGTVRKWGKFZ-UHFFFAOYSA-N -1 0 468.937 4.920 1 0 JJAFRM O=C([O-])c1c(Sc2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3 ZINC000028770468 563079147 /nfs/dbraw/zinc/07/91/47/563079147.db2.gz TWBVBLFAEWNYQQ-UHFFFAOYSA-N -1 0 491.477 4.725 1 0 JJAFRM CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)[O-] ZINC000028771972 563079294 /nfs/dbraw/zinc/07/92/94/563079294.db2.gz XAGHPUFUJJVDMN-QFIPXVFZSA-N -1 0 454.567 4.967 1 0 JJAFRM O=C([O-])c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O ZINC000028819208 563080398 /nfs/dbraw/zinc/08/03/98/563080398.db2.gz PLUPUZPTQULTDF-UHFFFAOYSA-N -1 0 485.537 4.903 1 0 JJAFRM CC(=O)c1cc(S(C)(=O)=O)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821741 563080720 /nfs/dbraw/zinc/08/07/20/563080720.db2.gz RUJWEZQGWGHKEV-VFNWGFHPSA-N -1 0 458.963 4.924 1 0 JJAFRM CNC(=O)[C@]1(CC(C)C)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822183 563080982 /nfs/dbraw/zinc/08/09/82/563080982.db2.gz IQORFRANDLRNAH-CECAUBDESA-N -1 0 482.524 4.586 1 0 JJAFRM CC(C)(C)C(=O)c1ccc(C(=O)N(CC(=O)[O-])C(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1 ZINC000029390951 563101670 /nfs/dbraw/zinc/10/16/70/563101670.db2.gz XVENYLJDRWUFMO-UHFFFAOYSA-N -1 0 451.519 4.511 1 0 JJAFRM Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc43)cc2)C(=O)[O-])c(C)c1 ZINC000029404174 563102692 /nfs/dbraw/zinc/10/26/92/563102692.db2.gz WQOVOXFLHUCENF-VWLOTQADSA-N -1 0 481.552 4.838 1 0 JJAFRM CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2 ZINC000029412425 563103375 /nfs/dbraw/zinc/10/33/75/563103375.db2.gz LPFPHQWYGNLZEY-JOCHJYFZSA-N -1 0 458.551 4.932 1 0 JJAFRM O=C([O-])[C@@H]1CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1 ZINC000029463781 563103925 /nfs/dbraw/zinc/10/39/25/563103925.db2.gz LPZJRXGKARUVCP-SANMLTNESA-N -1 0 455.466 4.811 1 0 JJAFRM O=C([O-])[C@H]1CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1 ZINC000029463784 563103944 /nfs/dbraw/zinc/10/39/44/563103944.db2.gz LPZJRXGKARUVCP-AREMUKBSSA-N -1 0 455.466 4.811 1 0 JJAFRM O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1cccc(F)c1)c1cccc(F)c1)C2 ZINC000033990185 563111464 /nfs/dbraw/zinc/11/14/64/563111464.db2.gz LSIKFTPNWMVDAC-AREMUKBSSA-N -1 0 483.467 4.623 1 0 JJAFRM Cc1c(CC(=O)[O-])c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(C)c1 ZINC000038403159 563134255 /nfs/dbraw/zinc/13/42/55/563134255.db2.gz NBABHFYVGZNYRI-NRFANRHFSA-N -1 0 484.552 4.850 1 0 JJAFRM CC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)[O-] ZINC000038431730 563134460 /nfs/dbraw/zinc/13/44/60/563134460.db2.gz UBPADFUJANMBLR-UHFFFAOYSA-N -1 0 481.552 4.598 1 0 JJAFRM Cc1cc(S(=O)(=O)Nc2nc(=O)c3sccc3[n-]2)c(SCc2ccccc2)cc1Cl ZINC000040395646 563139261 /nfs/dbraw/zinc/13/92/61/563139261.db2.gz AALDLLXQQKNYQY-UHFFFAOYSA-N -1 0 478.020 5.452 1 0 JJAFRM Cc1onc(-c2ccc(CC(=O)[O-])cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1 ZINC000040565851 563145671 /nfs/dbraw/zinc/14/56/71/563145671.db2.gz LGBXSTFVDYSEBB-UHFFFAOYSA-N -1 0 482.842 4.758 1 0 JJAFRM O=C([O-])c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1Br ZINC000040575314 563146325 /nfs/dbraw/zinc/14/63/25/563146325.db2.gz MYUARQRELPTIBO-UHFFFAOYSA-N -1 0 466.129 4.734 1 0 JJAFRM O=C([O-])CCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)NC1=O ZINC000040862200 563150252 /nfs/dbraw/zinc/15/02/52/563150252.db2.gz JMBMSWDEPYGPCH-UHFFFAOYSA-N -1 0 469.280 4.832 1 0 JJAFRM Cc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(C)c1 ZINC000040898063 563154267 /nfs/dbraw/zinc/15/42/67/563154267.db2.gz SNLHFKDHLATTDE-UTKZUKDTSA-N -1 0 455.555 4.642 1 0 JJAFRM COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000040901427 563154814 /nfs/dbraw/zinc/15/48/14/563154814.db2.gz KVEBPUYXZVOHOR-UHFFFAOYSA-N -1 0 479.577 4.565 1 0 JJAFRM CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)[O-])cccn12 ZINC000040937752 563158400 /nfs/dbraw/zinc/15/84/00/563158400.db2.gz BIDLQZHPGLUSJC-UHFFFAOYSA-N -1 0 484.984 4.649 1 0 JJAFRM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)OC1O)COS(=O)(=O)[O-] ZINC000043021224 563164970 /nfs/dbraw/zinc/16/49/70/563164970.db2.gz UTGHYWBAVNHHJG-SDSLYQAOSA-N -1 0 484.655 4.973 1 0 JJAFRM Cn1c2cc(O)c(C(=O)[O-])cc2c(-c2cn(CCC(=O)Nc3ccccc3)nn2)c1-c1ccccc1 ZINC000045389362 563194899 /nfs/dbraw/zinc/19/48/99/563194899.db2.gz KMBPFIOKUQNRQN-UHFFFAOYSA-N -1 0 481.512 4.536 1 0 JJAFRM O=C([O-])c1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F ZINC000058541189 563207164 /nfs/dbraw/zinc/20/71/64/563207164.db2.gz FNFIFUITZVRZNC-UHFFFAOYSA-N -1 0 480.328 4.961 1 0 JJAFRM