smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)[O-])c2-c2ccccc2)cc1 ZINC000005809872 561698368 /nfs/dbraw/zinc/69/83/68/561698368.db2.gz MTJOFYQFUWLWLQ-XAHDOWKMSA-N -1 0 543.583 7.308 1 10 KKCFRM Cc1ccc(N[C@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])c(C(=O)c2ccccc2)c1 ZINC000012358112 561710113 /nfs/dbraw/zinc/71/01/13/561710113.db2.gz CLDWIYLTZCNVHQ-GDLZYMKVSA-N -1 0 549.627 5.990 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccs2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358108 561710116 /nfs/dbraw/zinc/71/01/16/561710116.db2.gz PROJDFWONHZCDF-VWLOTQADSA-N -1 0 541.629 5.743 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)[O-])cc1 ZINC000012358120 561710315 /nfs/dbraw/zinc/71/03/15/561710315.db2.gz WVGWSUASRKELLX-YTTGMZPUSA-N -1 0 576.649 6.103 1 10 KKCFRM CC(C)[C@@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccc1 ZINC000013782259 561729556 /nfs/dbraw/zinc/72/95/56/561729556.db2.gz SJUFXVIPRGVABK-VEEOACQBSA-N -1 0 507.630 6.844 1 10 KKCFRM Cc1ccc2cc(COc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)[O-])cc3)ccc2n1 ZINC000013782281 561729694 /nfs/dbraw/zinc/72/96/94/561729694.db2.gz KLCMXZBJHBSUNF-HKBQPEDESA-N -1 0 516.597 6.461 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OC[C@@H]2CO[C@@H](C3CCCCC3)O2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782285 561729701 /nfs/dbraw/zinc/72/97/01/561729701.db2.gz NXVNYDCCKZVRPV-CZMLNRTDSA-N -1 0 529.633 5.726 1 10 KKCFRM CC(C)=CCc1cc(O)c(O)c(CC=C(C)C)c1-c1oc2c(CC=C(C)C)c([O-])cc(O)c2c(=O)c1O ZINC000014648821 561739850 /nfs/dbraw/zinc/73/98/50/561739850.db2.gz JJYTVPNJUZEOPO-UHFFFAOYSA-N -1 0 506.595 6.514 1 10 KKCFRM CC(C)(C)Oc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1 ZINC000026967624 561830058 /nfs/dbraw/zinc/83/00/58/561830058.db2.gz FCFNXPYHIOKLKN-UHFFFAOYSA-N -1 0 532.552 6.838 1 10 KKCFRM COc1cc(OC)c(OC)cc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000027559960 561870486 /nfs/dbraw/zinc/87/04/86/561870486.db2.gz WGYHHYSBPBSROB-MHZLTWQESA-N -1 0 541.600 5.630 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccccc2C(=O)[O-])Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704583 561948801 /nfs/dbraw/zinc/94/88/01/561948801.db2.gz QOINYWRCTGUCHJ-YTTGMZPUSA-N -1 0 679.773 7.654 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000028707636 561950092 /nfs/dbraw/zinc/95/00/92/561950092.db2.gz XADVOWHTLWKDFK-UHFFFAOYSA-N -1 0 514.778 7.285 1 10 KKCFRM O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCC(c2ccccc2)CC1 ZINC000035065194 562044545 /nfs/dbraw/zinc/04/45/45/562044545.db2.gz SBGCRTWSJYFPAK-UHFFFAOYSA-N -1 0 513.044 5.165 1 10 KKCFRM CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000040900601 562083524 /nfs/dbraw/zinc/08/35/24/562083524.db2.gz BGNONYLMNROXRD-AZGFHWDFSA-N -1 0 500.555 5.318 1 10 KKCFRM COc1ccc([C@H]2Sc3ccccc3C(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(O)c1 ZINC000045288165 562660248 /nfs/dbraw/zinc/66/02/48/562660248.db2.gz CUJVKVCXJIQJPX-AREMUKBSSA-N -1 0 519.604 5.048 1 10 KKCFRM CN(C)c1ccc([C@@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045315992 562660833 /nfs/dbraw/zinc/66/08/33/562660833.db2.gz QMEZNATZCYXWKR-NDEPHWFRSA-N -1 0 501.586 6.587 1 10 KKCFRM C[C@@H](CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(Cl)cc1 ZINC000049678488 562668546 /nfs/dbraw/zinc/66/85/46/562668546.db2.gz VMNZUPVQRSMAAG-ZDUSSCGKSA-N -1 0 521.451 5.332 1 10 KKCFRM C[C@H](CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(Cl)cc1 ZINC000049678491 562668563 /nfs/dbraw/zinc/66/85/63/562668563.db2.gz VMNZUPVQRSMAAG-CYBMUJFWSA-N -1 0 521.451 5.332 1 10 KKCFRM CC1(C)CC[C@]2(C)CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000049777564 562680272 /nfs/dbraw/zinc/68/02/72/562680272.db2.gz LWJORTCWCRJUEH-QHCDZFOOSA-N -1 0 618.855 8.909 1 10 KKCFRM Cc1oc(-c2ccc(N3CCOCC3)cc2)nc1COc1cccc(CN(CC(=O)[O-])C(=O)Oc2ccc(C)cc2)c1 ZINC000049780852 562682342 /nfs/dbraw/zinc/68/23/42/562682342.db2.gz YOQQPFKATOJNLP-UHFFFAOYSA-N -1 0 571.630 5.460 1 10 KKCFRM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)[nH]2)ccc1Cl ZINC000066100421 562711251 /nfs/dbraw/zinc/71/12/51/562711251.db2.gz PQVUXEWMDXIGFX-ZDLGFXPLSA-N -1 0 508.930 6.458 1 10 KKCFRM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S ZINC000073222874 562736433 /nfs/dbraw/zinc/73/64/33/562736433.db2.gz QUZQYKYGVHDDBX-ZDLGFXPLSA-N -1 0 504.420 5.522 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3Br)cc2)SC1=S ZINC000084653568 562746919 /nfs/dbraw/zinc/74/69/19/562746919.db2.gz BDFYLLSBPLEXJK-IOOSODASSA-N -1 0 582.497 5.608 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3Cl)cc2)SC1=S ZINC000084708106 562750161 /nfs/dbraw/zinc/75/01/61/562750161.db2.gz FKTGPVDINBVXJF-IOOSODASSA-N -1 0 538.046 5.499 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3cccc(Cl)c3)cc2)SC1=S ZINC000084710848 562750574 /nfs/dbraw/zinc/75/05/74/562750574.db2.gz FRDZCNJOEHUFOZ-XIERNQRLSA-N -1 0 554.045 5.204 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3Br)cc2)SC1=S ZINC000084712559 562750822 /nfs/dbraw/zinc/75/08/22/562750822.db2.gz VRHCSOBMHIDEIC-UYNKWATKSA-N -1 0 621.534 6.089 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095561401 562763376 /nfs/dbraw/zinc/76/33/76/562763376.db2.gz RRUVMOJEDVEYLQ-FDJRJZQMSA-N -1 0 576.099 6.524 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2C)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095583447 562772897 /nfs/dbraw/zinc/77/28/97/562772897.db2.gz IBZWQYKYJIKTHV-BHJKQYKASA-N -1 0 507.637 5.592 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Br)cc2)SC1=S ZINC000095584377 562773258 /nfs/dbraw/zinc/77/32/58/562773258.db2.gz MIABMYVYBYOPKE-LIDRNJBQSA-N -1 0 586.533 6.436 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc3ccccc3c2)SC1=S ZINC000095584586 562773309 /nfs/dbraw/zinc/77/33/09/562773309.db2.gz URBABACZSFVDAY-UQFUSECFSA-N -1 0 557.697 6.827 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(=O)[O-])cc2)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000095607332 562782735 /nfs/dbraw/zinc/78/27/35/562782735.db2.gz MISLFDJRGMVTAN-QNGWXLTQSA-N -1 0 781.975 9.230 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Br)ccc3nc2Cl)SC1=S ZINC000096924348 562802333 /nfs/dbraw/zinc/80/23/33/562802333.db2.gz ZBXGRYZAZHJZJD-OENGVYFNSA-N -1 0 639.980 7.127 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4cccc(F)c4)ccc3nc2Cl)SC1=S ZINC000096926889 562802359 /nfs/dbraw/zinc/80/23/59/562802359.db2.gz UBLDLVMZMVITCS-CNERYOQNSA-N -1 0 545.057 6.307 1 10 KKCFRM O=C(c1ccc([N+](=O)[O-])cc1)N1C(=O)S/C(=C\c2ccc(S(=O)(=O)[N-]c3nc(-c4ccccc4)cs3)cc2)C1=O ZINC000098082510 562805277 /nfs/dbraw/zinc/80/52/77/562805277.db2.gz VXHUBMGTNIZYLZ-HMAPJEAMSA-N -1 0 592.636 5.396 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)SC1=S ZINC000098082912 562805401 /nfs/dbraw/zinc/80/54/01/562805401.db2.gz PZNDOHUEAVPBFM-JMIUGGIZSA-N -1 0 503.523 5.723 1 10 KKCFRM O=C(c1cccc(Cl)c1)N1C(=O)S/C(=C\c2ccc(S(=O)(=O)[N-]c3nc(-c4ccccc4)cs3)cc2)C1=O ZINC000098084239 562805655 /nfs/dbraw/zinc/80/56/55/562805655.db2.gz KNWAVPZZQWUIBV-XKZIYDEJSA-N -1 0 582.084 6.141 1 10 KKCFRM O=C1C(=C([O-])Cc2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000101060743 562808982 /nfs/dbraw/zinc/80/89/82/562808982.db2.gz SFKBCCINFGAJIW-UHFFFAOYSA-N -1 0 508.188 6.650 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243388 562819703 /nfs/dbraw/zinc/81/97/03/562819703.db2.gz LLWXMVXMTVJGSA-FBHDLOMBSA-N -1 0 543.464 5.662 1 10 KKCFRM O=C(C=Cc1ccccc1)N(C(=O)CC(=O)n1[n-]c(-c2ccccc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O)c1ccc(Cl)cc1 ZINC000150581966 562845506 /nfs/dbraw/zinc/84/55/06/562845506.db2.gz IBFXPWCSHKJVQR-NGJWOFKXSA-N -1 0 635.036 6.137 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3O)NC1=O)O2 ZINC000150582750 562845559 /nfs/dbraw/zinc/84/55/59/562845559.db2.gz ISFQKNOYBDCWCD-PRDAIKMNSA-N -1 0 659.121 6.860 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)cc(I)c3[O-])NC1=O)O2 ZINC000150582811 562845630 /nfs/dbraw/zinc/84/56/30/562845630.db2.gz UNTHYZYBPSBFLS-SDZGCHGRSA-N -1 0 785.017 7.464 1 10 KKCFRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12C ZINC000169298069 562852638 /nfs/dbraw/zinc/85/26/38/562852638.db2.gz OPPXUUPVPNHUSC-RLQVFFIWSA-N -1 0 716.868 7.829 1 10 KKCFRM Oc1ccc2ccccc2c1[C@H](Nc1nc2c(cccc2Cl)s1)c1cccc(Oc2ccccc2)c1 ZINC000169351682 562862982 /nfs/dbraw/zinc/86/29/82/562862982.db2.gz HMCJRNHHHUNBTQ-MUUNZHRXSA-N -1 0 509.030 8.802 1 10 KKCFRM O=C([O-])[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(N2CCCCC2)cc1 ZINC000219363905 562878103 /nfs/dbraw/zinc/87/81/03/562878103.db2.gz ONMWMWRKFGRSIS-RRPNLBNLSA-N -1 0 580.754 7.622 1 10 KKCFRM O=C([O-])[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4cc(F)ccc4n3)ccc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1 ZINC000219380544 562878150 /nfs/dbraw/zinc/87/81/50/562878150.db2.gz VIUKEJFCXKYRFK-IOWSJCHKSA-N -1 0 660.712 8.488 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCCCC5)cc4)c3c2)c(F)c1 ZINC000226019963 562880848 /nfs/dbraw/zinc/88/08/48/562880848.db2.gz KOKXSVVBCFYWNG-SXOMAYOGSA-N -1 0 556.682 6.855 1 10 KKCFRM Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCCCC5)cc4)c3c2)nc1 ZINC000226017362 562880849 /nfs/dbraw/zinc/88/08/49/562880849.db2.gz VEWPGVUKZXGHHV-WDYNHAJCSA-N -1 0 538.692 6.716 1 10 KKCFRM Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCCCC5)cc4)c3c2)n1 ZINC000226041985 562880921 /nfs/dbraw/zinc/88/09/21/562880921.db2.gz COFJCDRSMCMUNE-SXOMAYOGSA-N -1 0 527.669 5.746 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(F)(F)CC2)cc1F ZINC000226093394 562880947 /nfs/dbraw/zinc/88/09/47/562880947.db2.gz XTJFPIFZCCDTKK-WDYNHAJCSA-N -1 0 628.695 7.945 1 10 KKCFRM CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCC(F)(F)C2)cc1)C(=O)[O-] ZINC000226109688 562880994 /nfs/dbraw/zinc/88/09/94/562880994.db2.gz XZCIWILYUYUAIT-UHFFFAOYSA-N -1 0 584.667 7.101 1 10 KKCFRM O=C([O-])C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(N3CCOCC3)cc2)CCCC1 ZINC000226119107 562881009 /nfs/dbraw/zinc/88/10/09/562881009.db2.gz DHBCLPCOUCPZST-UHFFFAOYSA-N -1 0 576.697 6.236 1 10 KKCFRM C[C@@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)N(Cc2ccc(Cl)cc2)[C@H](CC(C)(C)CC(=O)[N-]S(C)(=O)=O)[C@@H]3S1 ZINC000253677791 562882782 /nfs/dbraw/zinc/88/27/82/562882782.db2.gz FQTDJPWDRXBLRP-YEKDXAMVSA-N -1 0 690.331 7.971 1 10 KKCFRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c-4nc3ccc(Br)cn31)C2=O ZINC000299843028 562888977 /nfs/dbraw/zinc/88/89/77/562888977.db2.gz YKYOSHXMTJHHMJ-TZNRDMNCSA-O -1 0 849.752 5.260 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299855974 562891778 /nfs/dbraw/zinc/89/17/78/562891778.db2.gz BJRJXKGVHIMLKX-MNRBYUMSSA-N -1 0 658.226 6.806 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299857452 562892232 /nfs/dbraw/zinc/89/22/32/562892232.db2.gz CXRBQDDMZGRFEW-AOOQNHMPSA-N -1 0 663.640 6.434 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S ZINC000299871182 562895628 /nfs/dbraw/zinc/89/56/28/562895628.db2.gz XZKKVJIAMXSHEG-CGBWALKFSA-N -1 0 732.183 7.252 1 10 KKCFRM CC1=NN(C(=O)COc2ccc(Cl)cc2)[C@H](c2cc(Br)cc(Br)c2[O-])C1 ZINC000653718548 562908662 /nfs/dbraw/zinc/90/86/62/562908662.db2.gz ZNZCODIZKRKFCJ-INIZCTEOSA-N -1 0 502.590 5.299 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137622 561693955 /nfs/dbraw/zinc/69/39/55/561693955.db2.gz RRERCQYOUJYEPT-PGUFJCEWSA-N -1 0 641.724 7.261 1 10 KKCFRM COc1cc([C@@H]2S[C@@H](C)C(=O)N2c2ccc(-c3csc([N-]S(=O)(=O)c4ccc(Cl)c(OC)c4)n3)cc2)ccc1O ZINC000005579641 561696936 /nfs/dbraw/zinc/69/69/36/561696936.db2.gz LKZUQZYDTLIUHD-HAWMADMCSA-N -1 0 618.158 6.154 1 10 KKCFRM COc1cc([C@@H]2S[C@H](C)C(=O)N2c2ccc(-c3csc([N-]S(=O)(=O)c4ccc(Cl)c(OC)c4)n3)cc2)ccc1O ZINC000005579636 561696962 /nfs/dbraw/zinc/69/69/62/561696962.db2.gz LKZUQZYDTLIUHD-WZQKQDCOSA-N -1 0 618.158 6.154 1 10 KKCFRM Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358085 561710166 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ZINC000012358113 561710157 /nfs/dbraw/zinc/71/01/57/561710157.db2.gz MKSKXWLYJAKFCK-MUUNZHRXSA-N -1 0 570.045 6.335 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000012524472 561711199 /nfs/dbraw/zinc/71/11/99/561711199.db2.gz MHYVBXUYZFBVKR-UYRXBGFRSA-N -1 0 507.475 5.703 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OC[C@H]2CO[C@@H](C3CCCCC3)O2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782286 561729718 /nfs/dbraw/zinc/72/97/18/561729718.db2.gz NXVNYDCCKZVRPV-VZOMMJHDSA-N -1 0 529.633 5.726 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCc3ccc(OC(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028364690 561917346 /nfs/dbraw/zinc/91/73/46/561917346.db2.gz SDVRGQIVLMPQEH-IWIPYMOSSA-N -1 0 589.613 6.072 1 10 KKCFRM C[C@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028366238 561917686 /nfs/dbraw/zinc/91/76/86/561917686.db2.gz FFYJVTLTZYPAAB-CXTZRUPXSA-N -1 0 519.644 5.734 1 10 KKCFRM CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](C(=O)[O-])c2ccccc2)c2nccc(CC)c21 ZINC000028642320 561943560 /nfs/dbraw/zinc/94/35/60/561943560.db2.gz DGHZYHWSADFGSF-SANMLTNESA-N -1 0 536.673 5.326 1 10 KKCFRM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028703330 561947745 /nfs/dbraw/zinc/94/77/45/561947745.db2.gz CKYNSFFSGYWHAV-GAZVVYGOSA-N -1 0 533.671 6.155 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCC(=O)[O-])Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704594 561948803 /nfs/dbraw/zinc/94/88/03/561948803.db2.gz TUTVRPDXKRGOHP-PMERELPUSA-N -1 0 631.729 6.507 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc(N)c(C)c(C(=O)[O-])c1 ZINC000028707715 561950013 /nfs/dbraw/zinc/95/00/13/561950013.db2.gz VPLZMQXKEWEXGM-UHFFFAOYSA-N -1 0 509.375 6.522 1 10 KKCFRM CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000040900678 562083535 /nfs/dbraw/zinc/08/35/35/562083535.db2.gz NAFBKOIGIKTIPP-NWGWBFKUSA-N -1 0 500.555 5.318 1 10 KKCFRM COc1ccc([C@@H]2Sc3ccccc3C(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(O)c1 ZINC000045288167 562660222 /nfs/dbraw/zinc/66/02/22/562660222.db2.gz CUJVKVCXJIQJPX-SANMLTNESA-N -1 0 519.604 5.048 1 10 KKCFRM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)c(C)c(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781078 562682584 /nfs/dbraw/zinc/68/25/84/562682584.db2.gz UXHHKXYSALSGGQ-FQEVSTJZSA-N -1 0 686.834 8.810 1 10 KKCFRM COc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000066100417 562711226 /nfs/dbraw/zinc/71/12/26/562711226.db2.gz NVLZIJUULXJOAH-WQRHYEAKSA-N -1 0 505.495 6.078 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3F)cc2)SC1=S ZINC000084668984 562747817 /nfs/dbraw/zinc/74/78/17/562747817.db2.gz DBEZHEVLXHBGQF-UYNKWATKSA-N -1 0 560.628 5.466 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)SC1=S ZINC000084732262 562751766 /nfs/dbraw/zinc/75/17/66/562751766.db2.gz JVMDAFVRJRLUSU-GQBVICOWSA-N -1 0 554.487 5.925 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095558660 562762519 /nfs/dbraw/zinc/76/25/19/562762519.db2.gz AAYIRJOYWVWSBP-NAZSJVEXSA-N -1 0 592.098 6.229 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095561511 562763421 /nfs/dbraw/zinc/76/34/21/562763421.db2.gz IKUWSKAQSMSMJZ-BPTDDQHESA-N -1 0 571.680 5.884 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095563643 562764024 /nfs/dbraw/zinc/76/40/24/562764024.db2.gz TZWILSVKWLKFDN-BUFPPZMGSA-N -1 0 541.654 5.870 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2F)SC1=S ZINC000095572494 562769441 /nfs/dbraw/zinc/76/94/41/562769441.db2.gz NPEODYXNQHPLEN-KDYMBEQYSA-N -1 0 529.618 5.576 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)SC1=S ZINC000095574722 562770076 /nfs/dbraw/zinc/77/00/76/562770076.db2.gz MTLFROSENILKLY-KDYMBEQYSA-N -1 0 590.524 6.199 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(C(F)(F)F)c2)SC1=S ZINC000095581252 562772149 /nfs/dbraw/zinc/77/21/49/562772149.db2.gz KXDZCLNGNORFKV-SNLBAAEXSA-N -1 0 575.634 6.692 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Cl)cc2)SC1=S ZINC000095584041 562773116 /nfs/dbraw/zinc/77/31/16/562773116.db2.gz QJIWXKXZQDLDID-SNLBAAEXSA-N -1 0 542.082 6.327 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000095585867 562773768 /nfs/dbraw/zinc/77/37/68/562773768.db2.gz OQZSOIHVULQZHS-CWGWECIMSA-N -1 0 576.527 6.980 1 10 KKCFRM O=C([O-])Cc1cn(Cc2ccccc2)c2ccc(OCCCN3c4ccccc4Oc4ccccc43)cc12 ZINC000095595120 562776621 /nfs/dbraw/zinc/77/66/21/562776621.db2.gz KAJBQFCAROJUGO-UHFFFAOYSA-N -1 0 504.586 7.030 1 10 KKCFRM O=C([O-])Cc1cn(Cc2ccccc2)c2cc(OCCCN3c4ccccc4Oc4ccccc43)ccc12 ZINC000095597355 562777219 /nfs/dbraw/zinc/77/72/19/562777219.db2.gz SPNIJWZKZYPYTC-UHFFFAOYSA-N -1 0 504.586 7.030 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4cccc(Cl)c4)ccc3nc2Cl)SC1=S ZINC000096926883 562802374 /nfs/dbraw/zinc/80/23/74/562802374.db2.gz SYBNSLVOISLGMW-CNERYOQNSA-N -1 0 561.512 6.821 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000096929608 562803105 /nfs/dbraw/zinc/80/31/05/562803105.db2.gz DGMLZBJAIJUIIA-OKIKLVOASA-N -1 0 514.455 6.558 1 10 KKCFRM Cc1nc2cnccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)CC1 ZINC000100036350 562806299 /nfs/dbraw/zinc/80/62/99/562806299.db2.gz AYEAMZDTWLXZIJ-FUVNWVOUSA-N -1 0 600.679 6.929 1 10 KKCFRM O=C([O-])c1ccc(-n2c(=O)c3c([nH]c2=S)NC(=O)N(N=Nc2ccc(Cl)cc2)[C@H]3c2ccccc2Cl)cc1 ZINC000101355869 562810395 /nfs/dbraw/zinc/81/03/95/562810395.db2.gz BCCUKMZVLXOTDQ-SOCFHSTRSA-N -1 0 567.414 6.536 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3cccc(Br)c3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243406 562819704 /nfs/dbraw/zinc/81/97/04/562819704.db2.gz KDBSFBQSILIDFL-FBHDLOMBSA-N -1 0 543.464 5.662 1 10 KKCFRM CCC(CC)C(=O)Nc1cc(N(Cc2cccs2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)[O-] ZINC000103253663 562820557 /nfs/dbraw/zinc/82/05/57/562820557.db2.gz JPVWXWRYOBIERP-XYOKQWHBSA-N -1 0 538.622 5.244 1 10 KKCFRM COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@](C)(c2cc(Cl)cc(I)c2[O-])N3)cc1 ZINC000150582280 562845525 /nfs/dbraw/zinc/84/55/25/562845525.db2.gz CBVVHKLQTKLHEO-YSJGZBICSA-N -1 0 797.053 7.334 1 10 KKCFRM COc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc54)c(F)c3)C2=O)c(OC)cc1Cl ZINC000150603820 562847484 /nfs/dbraw/zinc/84/74/84/562847484.db2.gz SMLPMMUWGCRTAL-BSYVCWPDSA-N -1 0 736.153 5.525 1 10 KKCFRM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1F ZINC000150603808 562847507 /nfs/dbraw/zinc/84/75/07/562847507.db2.gz MNIXGYJFGPTMQH-FCDQGJHFSA-N -1 0 694.091 5.647 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(C)CC5)cc4)c3c2)c(F)c1 ZINC000226033695 562880876 /nfs/dbraw/zinc/88/08/76/562880876.db2.gz QDVBYODHCQMBIK-IZLXSDGUSA-N -1 0 570.709 7.101 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCCC2)cc1 ZINC000226100364 562880952 /nfs/dbraw/zinc/88/09/52/562880952.db2.gz CLSKCGKEBYCJSA-CONSDPRKSA-N -1 0 574.725 7.561 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCC(F)(F)C2)cc1F ZINC000226138878 562881047 /nfs/dbraw/zinc/88/10/47/562881047.db2.gz IAJILXXJJHFTHE-VMPREFPWSA-N -1 0 628.695 7.945 1 10 KKCFRM CSCC[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299863317 562893820 /nfs/dbraw/zinc/89/38/20/562893820.db2.gz KXVJEFFCRYTEOE-ZYQWFHRISA-N -1 0 568.767 5.182 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299870996 562895603 /nfs/dbraw/zinc/89/56/03/562895603.db2.gz XLIXBBVJVMZVOY-QDVLEVAKSA-N -1 0 550.727 5.475 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299871179 562895620 /nfs/dbraw/zinc/89/56/20/562895620.db2.gz XZEBFHCFALOIHZ-ZNBSHBAVSA-N -1 0 743.082 6.995 1 10 KKCFRM Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C(=O)[O-])cc3)cc2)SC1=S ZINC000473150020 562901565 /nfs/dbraw/zinc/90/15/65/562901565.db2.gz KZYVVGOTDDIOER-HMAPJEAMSA-N -1 0 504.589 5.117 1 10 KKCFRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(I)cc4)C3=O)cc2)cc1 ZINC000473154474 562902164 /nfs/dbraw/zinc/90/21/64/562902164.db2.gz HWNSQXHWQPBURT-BKUYFWCQSA-N -1 0 573.433 5.974 1 10 KKCFRM Cc1ccccc1C(=O)c1ccccc1N[C@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)[O-] ZINC000003832285 561683544 /nfs/dbraw/zinc/68/35/44/561683544.db2.gz JKCJSSANBKMGDW-GDLZYMKVSA-N -1 0 549.627 5.990 1 10 KKCFRM COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)[O-])c2-c2ccccc2)cc1 ZINC000005809870 561698382 /nfs/dbraw/zinc/69/83/82/561698382.db2.gz HFAVYURVBBQBOW-XAHDOWKMSA-N -1 0 559.582 7.008 1 10 KKCFRM Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)nn1-c1ccccc1 ZINC000012358078 561710100 /nfs/dbraw/zinc/71/01/00/561710100.db2.gz FNFHQRHNEJEITQ-YTTGMZPUSA-N -1 0 545.639 6.141 1 10 KKCFRM Cc1cc(C)c(C)c(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c1C ZINC000013782282 561729713 /nfs/dbraw/zinc/72/97/13/561729713.db2.gz MSODZZFKIHFHQF-HKBQPEDESA-N -1 0 507.630 6.838 1 10 KKCFRM CC(C)[C@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028360310 561916729 /nfs/dbraw/zinc/91/67/29/561916729.db2.gz UQNQMRMJOGJGSP-OXWVMCNISA-N -1 0 547.698 6.370 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(F)cc3F)c2)SC1=S ZINC000028364452 561917331 /nfs/dbraw/zinc/91/73/31/561917331.db2.gz QYQADFJUJDQGAP-KSEXSDGBSA-N -1 0 527.570 5.409 1 10 KKCFRM COc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cc2OCc2ccccc2)cc1 ZINC000028367400 561917862 /nfs/dbraw/zinc/91/78/62/561917862.db2.gz XEHBEXXIRQNKSC-OYKKKHCWSA-N -1 0 521.616 5.139 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000028703340 561947744 /nfs/dbraw/zinc/94/77/44/561947744.db2.gz OUWMJBNJNYWPCU-XWRADEMYSA-N -1 0 530.454 6.683 1 10 KKCFRM COc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)[O-] ZINC000028707675 561950085 /nfs/dbraw/zinc/95/00/85/561950085.db2.gz MYIPXSGTPKNZDQ-UHFFFAOYSA-N -1 0 528.349 6.779 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707725 561950118 /nfs/dbraw/zinc/95/01/18/561950118.db2.gz KETKAKCIHMQVBV-UHFFFAOYSA-N -1 0 512.403 7.646 1 10 KKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000028819018 561965535 /nfs/dbraw/zinc/96/55/35/561965535.db2.gz HHYKWHUHHVYRQR-UHFFFAOYSA-N -1 0 521.869 7.680 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000028819022 561965542 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562686407 /nfs/dbraw/zinc/68/64/07/562686407.db2.gz XNJLLYHVEGCVOP-AJTLFVGISA-N -1 0 688.116 5.983 1 10 KKCFRM COc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c([O-])c1Br ZINC000049872387 562689989 /nfs/dbraw/zinc/68/99/89/562689989.db2.gz PXVXEZLNZBGXCS-SDQBBNPISA-N -1 0 569.218 6.350 1 10 KKCFRM COc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)[nH]1 ZINC000066104041 562711615 /nfs/dbraw/zinc/71/16/15/562711615.db2.gz OLYZWZVTYRHYCV-WQRHYEAKSA-N -1 0 504.511 5.813 1 10 KKCFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)/C(=C/c5ccccc5)N=C4c4ccccc4)cc3)cs2)ccc1Cl ZINC000082190868 562742595 /nfs/dbraw/zinc/74/25/95/562742595.db2.gz SFBIAYFRYJKGOP-IMRQLAEWSA-N -1 0 627.147 7.107 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Cl)cc3)cc2)SC1=S ZINC000084653566 562746920 /nfs/dbraw/zinc/74/69/20/562746920.db2.gz PQTWUNVLNNXJSS-IOOSODASSA-N -1 0 538.046 5.499 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000084730391 562751633 /nfs/dbraw/zinc/75/16/33/562751633.db2.gz GVPHDYROJBFGGR-GQBVICOWSA-N -1 0 510.036 5.816 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095559970 562762951 /nfs/dbraw/zinc/76/29/51/562762951.db2.gz LQHNLVZFSFUEPQ-FDJRJZQMSA-N -1 0 620.550 6.633 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2C)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095560729 562763170 /nfs/dbraw/zinc/76/31/70/562763170.db2.gz KCQICIXHZYSEAF-MYSISXQJSA-N -1 0 569.708 6.487 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095561332 562763341 /nfs/dbraw/zinc/76/33/41/562763341.db2.gz XFKWVDYTHFVINQ-FDJRJZQMSA-N -1 0 559.644 6.009 1 10 KKCFRM COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)[O-])C2=O)c(C)nn1-c1ccccc1 ZINC000095563787 562764072 /nfs/dbraw/zinc/76/40/72/562764072.db2.gz CGDMUMZPIBZSMF-ZVSVJSTQSA-N -1 0 587.679 5.584 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(C(F)(F)F)c2)SC1=S ZINC000095581251 562772110 /nfs/dbraw/zinc/77/21/10/562772110.db2.gz KXDZCLNGNORFKV-LIDRNJBQSA-N -1 0 575.634 6.692 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095585653 562773666 /nfs/dbraw/zinc/77/36/66/562773666.db2.gz BSJOLQKZXHNUTB-MSTPFNHUSA-N -1 0 511.600 5.423 1 10 KKCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000095590022 562775192 /nfs/dbraw/zinc/77/51/92/562775192.db2.gz FNILGNVVIQOWGL-UHFFFAOYSA-N -1 0 595.677 6.220 1 10 KKCFRM Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)[O-])c(O)c2)Cc2ccc(N)cc2)cc1 ZINC000096284665 562795247 /nfs/dbraw/zinc/79/52/47/562795247.db2.gz VSSZIZOZWMEQBU-UHFFFAOYSA-N -1 0 641.790 6.453 1 10 KKCFRM Cc1ccc(COc2ccc3nc(Cl)c(/C=C4\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C4=O)cc3c2)cc1 ZINC000096926899 562802419 /nfs/dbraw/zinc/80/24/19/562802419.db2.gz MZXFLPZJKXXZCN-QBXVKSGMSA-N -1 0 541.094 6.476 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Cl)ccc3nc2Cl)SC1=S ZINC000096926900 562802421 /nfs/dbraw/zinc/80/24/21/562802421.db2.gz ABEQZZAWAYZHPK-OENGVYFNSA-N -1 0 595.529 7.018 1 10 KKCFRM COc1cc(C=Cc2nn(-c3ccccc3)c(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)ccc1O ZINC000096927065 562802575 /nfs/dbraw/zinc/80/25/75/562802575.db2.gz RFQZZWWDQXZVCK-BCWQEDEBSA-N -1 0 729.819 8.265 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(Cl)cc4)ccc3nc2Cl)SC1=S ZINC000096927920 562802740 /nfs/dbraw/zinc/80/27/40/562802740.db2.gz KDFXHVISTLLXHQ-OENGVYFNSA-N -1 0 595.529 7.018 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)cc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243384 562819687 /nfs/dbraw/zinc/81/96/87/562819687.db2.gz PZTLICSHWVKGFA-FBHDLOMBSA-N -1 0 532.565 5.918 1 10 KKCFRM O=C([O-])c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)c3nnc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000103265629 562822137 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Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)cc(I)c3[O-])NC1=O)O2 ZINC000150582815 562845594 /nfs/dbraw/zinc/84/55/94/562845594.db2.gz UNTHYZYBPSBFLS-WLFXDIPCSA-N -1 0 785.017 7.464 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582802 562845606 /nfs/dbraw/zinc/84/56/06/562845606.db2.gz LBYWFXUQVRPBRJ-LUPQGNFSSA-N -1 0 675.120 6.565 1 10 KKCFRM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCOc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000150594857 562846571 /nfs/dbraw/zinc/84/65/71/562846571.db2.gz HZNLKIFIXCRSFS-LQNQUEJISA-N -1 0 630.100 8.049 1 10 KKCFRM Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CC(F)(F)C5)cc4F)c3c2)nc1 ZINC000226012977 562880812 /nfs/dbraw/zinc/88/08/12/562880812.db2.gz ABNUCQPOXILHIG-DQEYMECFSA-N -1 0 564.608 6.320 1 10 KKCFRM Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)(F)C5)cc4F)c3c2)nc1 ZINC000226012568 562880825 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Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582193 562845541 /nfs/dbraw/zinc/84/55/41/562845541.db2.gz HBJGTQYHMVWZCN-LUPQGNFSSA-N -1 0 691.575 7.080 1 10 KKCFRM O=C1C(=Cc2cn(CCCOc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl ZINC000150594853 562846541 /nfs/dbraw/zinc/84/65/41/562846541.db2.gz OZUDNSLTDXTQNF-COEJQBHMSA-N -1 0 699.590 10.115 1 10 KKCFRM O=C([O-])C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(N3CCCCC3)cc2)CCCC1 ZINC000217365691 562877555 /nfs/dbraw/zinc/87/75/55/562877555.db2.gz PMBCCAIKUSTXJT-UHFFFAOYSA-N -1 0 574.725 7.390 1 10 KKCFRM CCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(N2CCC(C)CC2)cc1F)C(=O)[O-] ZINC000226012029 562880806 /nfs/dbraw/zinc/88/08/06/562880806.db2.gz JETCMRVJFODRMC-UHFFFAOYSA-N -1 0 590.715 7.315 1 10 KKCFRM Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CC(F)(F)C5)cc4)c3c2)n1 ZINC000226028997 562880862 /nfs/dbraw/zinc/88/08/62/562880862.db2.gz XZSPLBXBKRCNRQ-RPWUZVMVSA-N -1 0 535.595 5.211 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(F)(F)C2)cc1F ZINC000226104690 562880986 /nfs/dbraw/zinc/88/09/86/562880986.db2.gz TZZOBQICBQINFW-NSOVKSMOSA-N -1 0 614.668 7.555 1 10 KKCFRM Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4cccs4)C[C@H]3c3ccc(N(C)C)cc3)cc2)cc1 ZINC000299830334 562885215 /nfs/dbraw/zinc/88/52/15/562885215.db2.gz WFIGOWIORDMEFO-MHZLTWQESA-N -1 0 559.717 5.989 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000299858533 562892470 /nfs/dbraw/zinc/89/24/70/562892470.db2.gz DRLAKLBLFLVOAY-RZYZGUSSSA-N -1 0 748.220 6.622 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000299862474 562893577 /nfs/dbraw/zinc/89/35/77/562893577.db2.gz JRTFKILMXAYLJD-QWJUGSESSA-N -1 0 674.738 5.488 1 10 KKCFRM Cc1c(O)c(CNCC(=O)OCc2ccccc2)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)[O-])c(O)c3C)c(O)c2C)c1O ZINC000473234905 562904541 /nfs/dbraw/zinc/90/45/41/562904541.db2.gz FWXIKWJMVSCPNM-UHFFFAOYSA-N -1 0 715.752 5.946 1 10 KKCFRM Cc1cc(O)c2c(O)c3c(=O)c([C@@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c43)c(c78)c65 ZINC000085637240 571786433 /nfs/dbraw/zinc/78/64/33/571786433.db2.gz ROFJUMITFMRBRF-HOTGVXAUSA-N -1 0 670.718 6.710 1 10 endogenous,in-man KKCFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)CS[C@H]4c4cccs4)cc3)cs2)ccc1Cl ZINC000005579596 561696969 /nfs/dbraw/zinc/69/69/69/561696969.db2.gz HBKHALWIQFHDFK-QFIPXVFZSA-N -1 0 564.135 6.113 1 10 KKCFRM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1 ZINC000026977337 561831050 /nfs/dbraw/zinc/83/10/50/561831050.db2.gz RPMLXRWLTJIRTN-UHFFFAOYSA-N -1 0 534.480 5.398 1 10 KKCFRM CCOc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1 ZINC000026978415 561831057 /nfs/dbraw/zinc/83/10/57/561831057.db2.gz KHEWRVXZHANEOC-UHFFFAOYSA-N -1 0 504.498 6.059 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027556977 561869699 /nfs/dbraw/zinc/86/96/99/561869699.db2.gz MCJXREHANCKWCW-NDEPHWFRSA-N -1 0 549.545 6.546 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OC[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027560338 561870563 /nfs/dbraw/zinc/87/05/63/561870563.db2.gz QEGRZXUKGARHKH-DHIFEGFHSA-N -1 0 565.626 5.981 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028352027 561915641 /nfs/dbraw/zinc/91/56/41/561915641.db2.gz KWYBOLDSAURJIK-QRVIBDJDSA-N -1 0 559.587 6.149 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3F)c(OCc3ccccc3)c2)SC1=S ZINC000028360157 561916555 /nfs/dbraw/zinc/91/65/55/561916555.db2.gz ZBURNDZUTYZCKH-KSEXSDGBSA-N -1 0 527.570 5.409 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(Cl)cc3)c2)SC1=S ZINC000028360280 561916731 /nfs/dbraw/zinc/91/67/31/561916731.db2.gz BUKWYMJPNLNARH-QRVIBDJDSA-N -1 0 526.035 5.784 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCc3ccc(F)cc3)c2)SC1=S ZINC000028364474 561917339 /nfs/dbraw/zinc/91/73/39/561917339.db2.gz XGNWOQWQTFJAQN-FMCGGJTJSA-N -1 0 527.570 5.409 1 10 KKCFRM C[C@@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028366233 561917714 /nfs/dbraw/zinc/91/77/14/561917714.db2.gz FFYJVTLTZYPAAB-DWGAWOTKSA-N -1 0 519.644 5.734 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028370162 561918200 /nfs/dbraw/zinc/91/82/00/561918200.db2.gz MKASBRLRGYTANA-IWIPYMOSSA-N -1 0 573.614 6.192 1 10 KKCFRM O=c1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028520766 561929076 /nfs/dbraw/zinc/92/90/76/561929076.db2.gz CUJXUKSKAVONMG-UHFFFAOYSA-N -1 0 547.282 7.185 1 10 KKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)[O-])cc(N2CCCS2(=O)=O)c1 ZINC000028819056 561965491 /nfs/dbraw/zinc/96/54/91/561965491.db2.gz WZKIBHFVPDREPU-UHFFFAOYSA-N -1 0 588.579 6.428 1 10 KKCFRM CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000040900611 562083528 /nfs/dbraw/zinc/08/35/28/562083528.db2.gz BGNONYLMNROXRD-WRVHISCKSA-N -1 0 500.555 5.318 1 10 KKCFRM CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000040900675 562083540 /nfs/dbraw/zinc/08/35/40/562083540.db2.gz NAFBKOIGIKTIPP-AZGFHWDFSA-N -1 0 500.555 5.318 1 10 KKCFRM CC(C)=CCC/C(C)=C/Cc1c2c(c([O-])c3c(=O)c(CC=C(C)C)c(-c4cc(O)c(O)cc4O)oc13)C=CC(C)(C)O2 ZINC000085739890 560066796 /nfs/dbraw/zinc/06/67/96/560066796.db2.gz VNXJJFDQGUBMJQ-CIAFOILYSA-N -1 0 572.698 8.211 1 10 biogenic,in-vitro KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)n1-c1cccc(C(=O)[O-])c1 ZINC000043531823 562649203 /nfs/dbraw/zinc/64/92/03/562649203.db2.gz WOXZLWHYRUALMF-UHFFFAOYSA-N -1 0 531.233 7.799 1 10 KKCFRM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Br)cc(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781337 562682947 /nfs/dbraw/zinc/68/29/47/562682947.db2.gz BTMCZKWBVKBOBN-FQEVSTJZSA-N -1 0 670.258 8.769 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)cc(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793855 562685251 /nfs/dbraw/zinc/68/52/51/562685251.db2.gz JWQRFJADKWVJFY-HXUWFJFHSA-N -1 0 672.807 8.502 1 10 KKCFRM O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1[O-])c1ccccc1Br ZINC000072176458 562731616 /nfs/dbraw/zinc/73/16/16/562731616.db2.gz HKWYVLAKQATJSJ-UHFFFAOYSA-N -1 0 555.064 6.918 1 10 KKCFRM O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1[O-])c1ccc(Br)cc1 ZINC000072176459 562731642 /nfs/dbraw/zinc/73/16/42/562731642.db2.gz JJBDOSZVZUXPKL-UHFFFAOYSA-N -1 0 555.064 6.918 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2C)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095563730 562764067 /nfs/dbraw/zinc/76/40/67/562764067.db2.gz AVNBNKITZZSKBH-MVOIGYSNSA-N -1 0 555.681 6.179 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095581440 562772196 /nfs/dbraw/zinc/77/21/96/562772196.db2.gz VUTLLJFWGXSGSP-CBXNMNPBSA-N -1 0 562.500 6.590 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)SC1=S ZINC000095581840 562772341 /nfs/dbraw/zinc/77/23/41/562772341.db2.gz IEPOGYRIZIJSSB-SNLBAAEXSA-N -1 0 525.627 5.813 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2C)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000095583909 562773067 /nfs/dbraw/zinc/77/30/67/562773067.db2.gz HWWKCVHCSHZGHY-IOOSODASSA-N -1 0 535.691 6.290 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2)SC1=S ZINC000095584496 562773238 /nfs/dbraw/zinc/77/32/38/562773238.db2.gz AZPCDVMDPGKBMG-HVLNVQCQSA-N -1 0 521.664 5.982 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccccc2Cl)SC1=S ZINC000095584497 562773249 /nfs/dbraw/zinc/77/32/49/562773249.db2.gz BSEUYNWZDKPENB-LIDRNJBQSA-N -1 0 542.082 6.327 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2C)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095585554 562773599 /nfs/dbraw/zinc/77/35/99/562773599.db2.gz LEWJRRQSQRMSPJ-SINAZASISA-N -1 0 521.664 5.900 1 10 KKCFRM CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1 ZINC000095586943 562774150 /nfs/dbraw/zinc/77/41/50/562774150.db2.gz LDTOFSDZCUQTFJ-UHFFFAOYSA-N -1 0 585.638 6.049 1 10 KKCFRM COc1ccc(-c2oc3c(cc(O)c(O)c3CC=C(C)C)c2C(=O)c2cc3c(c(CC=C(C)C)c2[O-])O[C@H]2c4cc(CC=C(C)C)c(O)cc4OC[C@@H]32)c(O)c1 ZINC000096903167 562797852 /nfs/dbraw/zinc/79/78/52/562797852.db2.gz GFGQVFFYGKOFJS-LEEIDUJMSA-N -1 0 758.864 10.003 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OC/C=C\c3ccccc3)c2)SC1=S ZINC000096923610 562802131 /nfs/dbraw/zinc/80/21/31/562802131.db2.gz INQPNYBEDXWOAB-ROVUEYSISA-N -1 0 501.629 5.676 1 10 KKCFRM C[C@@H](C([O-])=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1 ZINC000101066530 562808986 /nfs/dbraw/zinc/80/89/86/562808986.db2.gz FNTYROZYBGVONW-CQSZACIVSA-N -1 0 532.221 6.667 1 10 KKCFRM C[C@H](C([O-])=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1cccc2ccccc21 ZINC000101066815 562808993 /nfs/dbraw/zinc/80/89/93/562808993.db2.gz WNKFBHUJKVXLLX-KRWDZBQOSA-N -1 0 503.385 7.057 1 10 KKCFRM COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)cc(I)c2[O-])N3)cc1 ZINC000150582274 562845557 /nfs/dbraw/zinc/84/55/57/562845557.db2.gz CBVVHKLQTKLHEO-VHRGECNRSA-N -1 0 797.053 7.334 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582807 562845624 /nfs/dbraw/zinc/84/56/24/562845624.db2.gz LBYWFXUQVRPBRJ-WLMPYFOXSA-N -1 0 675.120 6.565 1 10 KKCFRM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3c(C)cccc3C)C2=O)cc1F ZINC000150603795 562847511 /nfs/dbraw/zinc/84/75/11/562847511.db2.gz DTHZTZLQTJVRSH-YYADALCUSA-N -1 0 669.710 5.472 1 10 KKCFRM CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCC(F)(F)C2)cc1)C(=O)[O-] ZINC000226022657 562880838 /nfs/dbraw/zinc/88/08/38/562880838.db2.gz AHBHHWPCXHUMRT-UHFFFAOYSA-N -1 0 565.665 6.066 1 10 KKCFRM CCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(N2CCC(C)CC2)cc1)C(=O)[O-] ZINC000226021888 562880850 /nfs/dbraw/zinc/88/08/50/562880850.db2.gz JCDOBRTUVRFQGV-UHFFFAOYSA-N -1 0 572.725 7.176 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1 ZINC000226031960 562880870 /nfs/dbraw/zinc/88/08/70/562880870.db2.gz ZJPOBXLTMTXTGS-FTJBHMTQSA-N -1 0 592.662 6.942 1 10 KKCFRM Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4cccs4)C[C@@H]3c3ccc(N(C)C)cc3)cc2)cc1 ZINC000299830331 562885246 /nfs/dbraw/zinc/88/52/46/562885246.db2.gz WFIGOWIORDMEFO-HHHXNRCGSA-N -1 0 559.717 5.989 1 10 KKCFRM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)C[C@H]4C[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000299850697 562890650 /nfs/dbraw/zinc/89/06/50/562890650.db2.gz YKDIFIYQMWEPKW-GZDMGBDMSA-N -1 0 732.867 6.800 1 10 KKCFRM CC(C)[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299863398 562893796 /nfs/dbraw/zinc/89/37/96/562893796.db2.gz LCGFXQFEZVBSNX-PSJJOBAMSA-N -1 0 536.700 5.085 1 10 KKCFRM Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000473120528 562899342 /nfs/dbraw/zinc/89/93/42/562899342.db2.gz NYZQVMQNLVRVKN-WJOKGBTCSA-N -1 0 621.719 6.034 1 10 KKCFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000095098956 565172173 /nfs/dbraw/zinc/17/21/73/565172173.db2.gz OJEUMHQEAMVIBI-HZABPAOBSA-N -1 0 618.855 8.909 1 10 biogenic,in-vitro KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccsc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000003832286 561683556 /nfs/dbraw/zinc/68/35/56/561683556.db2.gz MTJGDVOVFAJDIN-AREMUKBSSA-N -1 0 541.629 5.743 1 10 KKCFRM Cc1ccc(N[C@@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])c(C(=O)c2ccccc2)c1 ZINC000003832299 561683605 /nfs/dbraw/zinc/68/36/05/561683605.db2.gz CLDWIYLTZCNVHQ-LJAQVGFWSA-N -1 0 549.627 5.990 1 10 KKCFRM COc1cccc(C(=O)c2ccccc2N[C@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])c1 ZINC000004137606 561693987 /nfs/dbraw/zinc/69/39/87/561693987.db2.gz IDIPCRWZDQMWNQ-GDLZYMKVSA-N -1 0 565.626 5.690 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(C(F)(F)F)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358095 561710130 /nfs/dbraw/zinc/71/01/30/561710130.db2.gz BMHJHGDSUXWNST-NDEPHWFRSA-N -1 0 603.597 6.701 1 10 KKCFRM COc1cccc(C(=O)c2ccccc2N[C@@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])c1 ZINC000012358100 561710136 /nfs/dbraw/zinc/71/01/36/561710136.db2.gz IDIPCRWZDQMWNQ-LJAQVGFWSA-N -1 0 565.626 5.690 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc3ccccc32)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358110 561710160 /nfs/dbraw/zinc/71/01/60/561710160.db2.gz XKFGSRFZGHVKHK-JGCGQSQUSA-N -1 0 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577.418 6.209 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028344734 561914635 /nfs/dbraw/zinc/91/46/35/561914635.db2.gz SSKLGZLYOABIDO-IWIPYMOSSA-N -1 0 540.062 5.826 1 10 KKCFRM C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccccc1)c1ccccc1 ZINC000028362608 561917035 /nfs/dbraw/zinc/91/70/35/561917035.db2.gz MFCHSBDIWCBMFE-QETRNLNESA-N -1 0 519.644 5.734 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(Cl)c3)c2)SC1=S ZINC000028364186 561917204 /nfs/dbraw/zinc/91/72/04/561917204.db2.gz OERIYZBIQSWNCR-QRVIBDJDSA-N -1 0 526.035 5.784 1 10 KKCFRM CC(=O)Nc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)[O-] ZINC000028707689 561950120 /nfs/dbraw/zinc/95/01/20/561950120.db2.gz ALQXIMZVQPKRND-UHFFFAOYSA-N -1 0 555.375 6.729 1 10 KKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1 ZINC000028819044 561965533 /nfs/dbraw/zinc/96/55/33/561965533.db2.gz YBUIBXQVOIZVAW-UHFFFAOYSA-N -1 0 508.496 6.707 1 10 KKCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)[C@@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029123243 561996555 /nfs/dbraw/zinc/99/65/55/561996555.db2.gz QYBXNIJIZCIBOV-LJQANCHMSA-N -1 0 521.897 6.317 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2Cl)n1-c1cccc(C(=O)[O-])c1 ZINC000040762297 562079387 /nfs/dbraw/zinc/07/93/87/562079387.db2.gz JWILKHOIFOZOIW-UHFFFAOYSA-N -1 0 514.778 7.285 1 10 KKCFRM CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000040900605 562083525 /nfs/dbraw/zinc/08/35/25/562083525.db2.gz BGNONYLMNROXRD-NWGWBFKUSA-N -1 0 500.555 5.318 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(C(F)(F)F)cc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000043532047 562649250 /nfs/dbraw/zinc/64/92/50/562649250.db2.gz CUOFEIQJWDSTDD-UHFFFAOYSA-N -1 0 548.330 7.650 1 10 KKCFRM COc1c(N2CCN(CN3c4ccc(F)cc4C(N=NC(=O)c4ccncc4)C3=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049778195 562681043 /nfs/dbraw/zinc/68/10/43/562681043.db2.gz LTKAGECHZUFWJB-AJTLFVGISA-N -1 0 671.661 5.469 1 10 KKCFRM CC(C)=CCn1c2ccccc2c2c1ccc(C[NH+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC=C(C)C)c1[O-])c2[O-] ZINC000049807908 562686561 /nfs/dbraw/zinc/68/65/61/562686561.db2.gz OLLKICISKJZNHT-UHFFFAOYSA-N -1 0 634.824 9.843 1 10 KKCFRM O=C([O-])CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S ZINC000073222374 562736382 /nfs/dbraw/zinc/73/63/82/562736382.db2.gz CBZKOVALZBMLBQ-NDENLUEZSA-N -1 0 532.474 6.302 1 10 KKCFRM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S ZINC000073223420 562736492 /nfs/dbraw/zinc/73/64/92/562736492.db2.gz ZMGPAQFHNPOHDY-ODLFYWEKSA-N -1 0 518.447 5.912 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3cccc(Br)c3)cc2)SC1=S ZINC000084653590 562746900 /nfs/dbraw/zinc/74/69/00/562746900.db2.gz VFWCQDHIXGIPNM-XYUXXQEKSA-N -1 0 582.497 5.608 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(F)cc3)cc2)SC1=S ZINC000084668985 562747816 /nfs/dbraw/zinc/74/78/16/562747816.db2.gz IWJWSOOBJXBGRF-UYNKWATKSA-N -1 0 560.628 5.466 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095559893 562762914 /nfs/dbraw/zinc/76/29/14/562762914.db2.gz YZCSHDSWVVFGNJ-VNLJKWRZSA-N -1 0 610.544 7.177 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095563345 562763938 /nfs/dbraw/zinc/76/39/38/562763938.db2.gz OXLDBXHHYQWCCD-AHXGIVOUSA-N -1 0 615.136 7.005 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095563314 562763956 /nfs/dbraw/zinc/76/39/56/562763956.db2.gz SXUJJVRSZLLXCO-AHXGIVOUSA-N -1 0 659.587 7.114 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095564083 562764118 /nfs/dbraw/zinc/76/41/18/562764118.db2.gz ORDVZOKGCJVCGH-UQZWFDBPSA-N -1 0 649.581 7.658 1 10 KKCFRM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1 ZINC000095574133 562769900 /nfs/dbraw/zinc/76/99/00/562769900.db2.gz BYMFYAVAICJIEE-KRFWEUHSSA-N -1 0 541.654 5.445 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095583793 562773076 /nfs/dbraw/zinc/77/30/76/562773076.db2.gz AQQOFKSMSJNWLC-MSTPFNHUSA-N -1 0 572.506 6.046 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584186 562773149 /nfs/dbraw/zinc/77/31/49/562773149.db2.gz WJVZRJIJBDJUNT-BHJKQYKASA-N -1 0 507.637 5.592 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccccc2Cl)SC1=S ZINC000095584498 562773255 /nfs/dbraw/zinc/77/32/55/562773255.db2.gz BSEUYNWZDKPENB-SNLBAAEXSA-N -1 0 542.082 6.327 1 10 KKCFRM O=C([O-])CCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000095610919 562784647 /nfs/dbraw/zinc/78/46/47/562784647.db2.gz NOALVUZUDKMSNQ-UHFFFAOYSA-N -1 0 504.590 7.573 1 10 KKCFRM [O-]c1c(Br)cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c1Br ZINC000096270789 562793381 /nfs/dbraw/zinc/79/33/81/562793381.db2.gz AGJKJTVMEUAIPC-UHFFFAOYSA-N -1 0 610.716 6.207 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4F)ccc3nc2Cl)SC1=S ZINC000096926887 562802360 /nfs/dbraw/zinc/80/23/60/562802360.db2.gz OPRJSQXGIWBITC-CNERYOQNSA-N -1 0 545.057 6.307 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4F)ccc3nc2Cl)SC1=S ZINC000096926888 562802400 /nfs/dbraw/zinc/80/24/00/562802400.db2.gz OPRJSQXGIWBITC-NYFAYNEDSA-N -1 0 545.057 6.307 1 10 KKCFRM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S ZINC000096926898 562802405 /nfs/dbraw/zinc/80/24/05/562802405.db2.gz WZICHCWECOBCMF-QPLWNTGLSA-N -1 0 545.057 6.307 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)SC1=S ZINC000103196381 562815876 /nfs/dbraw/zinc/81/58/76/562815876.db2.gz VUEXRZWTVAYKCX-ZBKNUEDVSA-N -1 0 504.416 6.011 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3ccccc3Br)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243422 562819707 /nfs/dbraw/zinc/81/97/07/562819707.db2.gz RGPFJGAOQIFDOL-FBHDLOMBSA-N -1 0 543.464 5.662 1 10 KKCFRM Cc1cccc(-c2nnc([C@H](Cc3ccccc3)N3C(=O)/C(=C/c4ccc(C(=O)[O-])cc4)SC3=S)o2)c1 ZINC000103265625 562822156 /nfs/dbraw/zinc/82/21/56/562822156.db2.gz VQQPZJYQELOOJH-NRPPHEFGSA-N -1 0 527.627 5.928 1 10 KKCFRM O=C([O-])c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)c3nnc(-c4cccc(Br)c4)o3)C2=O)cc1 ZINC000103265631 562822157 /nfs/dbraw/zinc/82/21/57/562822157.db2.gz IQYJBSWSAKCMDX-ODLJZMMESA-N -1 0 592.496 6.383 1 10 KKCFRM CC1=NN(C(=O)CSc2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2[O-])C1 ZINC000103267761 562822563 /nfs/dbraw/zinc/82/25/63/562822563.db2.gz MBDFETKLVCMFAP-OAHLLOKOSA-N -1 0 541.290 5.969 1 10 KKCFRM CN(Cc1ccc(-c2nccnc2[N-]S(=O)(=O)c2ccccc2Cl)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000137205743 562831413 /nfs/dbraw/zinc/83/14/13/562831413.db2.gz ZUCCCPGBDKQESD-UHFFFAOYSA-N -1 0 548.974 6.133 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582197 562845520 /nfs/dbraw/zinc/84/55/20/562845520.db2.gz HBJGTQYHMVWZCN-IIZRLQMASA-N -1 0 691.575 7.080 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CC(F)(F)C2)cc1F ZINC000226100728 562880941 /nfs/dbraw/zinc/88/09/41/562880941.db2.gz RFIAYSMDWQWKQT-SVBPBHIXSA-N -1 0 600.641 7.165 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CC(F)(F)C2)cc1F ZINC000226100705 562880948 /nfs/dbraw/zinc/88/09/48/562880948.db2.gz RFIAYSMDWQWKQT-SXOMAYOGSA-N -1 0 600.641 7.165 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1F ZINC000226120524 562880992 /nfs/dbraw/zinc/88/09/92/562880992.db2.gz GCQJNQCTWZOKRV-IHLOFXLRSA-N -1 0 660.712 8.488 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S ZINC000299867923 562894980 /nfs/dbraw/zinc/89/49/80/562894980.db2.gz QTXBPYQQJZVKQZ-ZNBSHBAVSA-N -1 0 776.634 7.361 1 10 KKCFRM CCOc1ccc(-c2nc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000473097900 562897927 /nfs/dbraw/zinc/89/79/27/562897927.db2.gz DGROSUFVHLNRFU-UHFFFAOYSA-N -1 0 594.633 6.721 1 10 KKCFRM Cc1cc(O)c2c(O)c3c(=O)c([C@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c43)c(c78)c65 ZINC000085637247 571786350 /nfs/dbraw/zinc/78/63/50/571786350.db2.gz ROFJUMITFMRBRF-HZPDHXFCSA-N -1 0 670.718 6.710 1 10 endogenous,in-man KKCFRM 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](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100783811 574412479 /nfs/dbraw/zinc/41/24/79/574412479.db2.gz MFPIVTNHMCQSEM-CTDGWZGRSA-N -1 0 650.853 6.851 1 10 endogenous,in-man KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000003834052 561683604 /nfs/dbraw/zinc/68/36/04/561683604.db2.gz MKSKXWLYJAKFCK-NDEPHWFRSA-N -1 0 570.045 6.335 1 10 KKCFRM Cc1nc(-c2ccccc2)[nH]c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358074 561710046 /nfs/dbraw/zinc/71/00/46/561710046.db2.gz SCFHGNMHMPSWDS-HKBQPEDESA-N -1 0 545.639 6.345 1 10 KKCFRM COCn1c(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c(C)nc1-c1ccccc1 ZINC000012358075 561710077 /nfs/dbraw/zinc/71/00/77/561710077.db2.gz JFWURBLHPIGIDQ-YTTGMZPUSA-N -1 0 589.692 6.423 1 10 KKCFRM Cc1cccc(C(=O)c2ccccc2N[C@@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])c1 ZINC000012358097 561710168 /nfs/dbraw/zinc/71/01/68/561710168.db2.gz JJUOVIJQDCAPJD-LJAQVGFWSA-N -1 0 549.627 5.990 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OC[C@H]2CO[C@H](C3CCCCC3)O2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782288 561729692 /nfs/dbraw/zinc/72/96/92/561729692.db2.gz NXVNYDCCKZVRPV-OBWKWBNQSA-N -1 0 529.633 5.726 1 10 KKCFRM CC(C)=CCc1c(=O)c2c([O-])c3c(c(CC=C(C)C)c2oc1-c1cc(O)c(O)cc1O)OC(C)(C)C=C3 ZINC000015273917 561752916 /nfs/dbraw/zinc/75/29/16/561752916.db2.gz CBYLXVCMCVXUQQ-UHFFFAOYSA-N -1 0 504.579 6.484 1 10 endogenous,in-man KKCFRM O=C(C=Cc1ccc(-c2[nH]c(-c3ccc(N4CCCC4)cc3)nc2-c2ccc(C3=NO[C@H](C(=O)[O-])C3)cc2)cc1)NCCCc1ccccc1 ZINC000026177238 561771044 /nfs/dbraw/zinc/77/10/44/561771044.db2.gz NKTQAYRBHLQOBA-HWGOXVHESA-N -1 0 665.794 7.351 1 10 KKCFRM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1 ZINC000026969483 561830316 /nfs/dbraw/zinc/83/03/16/561830316.db2.gz ZPEAHZDKWFFRAL-UHFFFAOYSA-N -1 0 524.916 6.323 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OCCc2cccc(Br)c2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027557352 561869907 /nfs/dbraw/zinc/86/99/07/561869907.db2.gz OVSZSLLPPIHXOS-NDEPHWFRSA-N -1 0 544.445 6.409 1 10 KKCFRM COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1OC ZINC000027560473 561870605 /nfs/dbraw/zinc/87/06/05/561870605.db2.gz PFGWLQWRDQKFQX-LJAQVGFWSA-N -1 0 539.628 6.054 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O[C@H]2CCN2C(c2ccccc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027560335 561870644 /nfs/dbraw/zinc/87/06/44/561870644.db2.gz OMWJGDTVCBGYPM-PXLJZGITSA-N -1 0 582.700 7.226 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000027561457 561870730 /nfs/dbraw/zinc/87/07/30/561870730.db2.gz RRERCQYOUJYEPT-DHUJRADRSA-N -1 0 641.724 7.261 1 10 KKCFRM CC[C@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028344746 561914653 /nfs/dbraw/zinc/91/46/53/561914653.db2.gz CMJYKZXPTDZKBJ-XCOOOMCFSA-N -1 0 533.671 6.124 1 10 KKCFRM CC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 ZINC000028347897 561915121 /nfs/dbraw/zinc/91/51/21/561915121.db2.gz UTWRWBHMPBLHOG-MQVCBPIQSA-N -1 0 601.668 7.227 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028367252 561917859 /nfs/dbraw/zinc/91/78/59/561917859.db2.gz MQCZHTDGFLSFOD-JLPGSUDCSA-N -1 0 505.617 5.173 1 10 KKCFRM C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 ZINC000028367739 561917860 /nfs/dbraw/zinc/91/78/60/561917860.db2.gz LHYRKNFTTKMDNQ-KKQBMMATSA-N -1 0 587.641 6.837 1 10 KKCFRM CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c2nccc(CC)c21 ZINC000028642136 561943480 /nfs/dbraw/zinc/94/34/80/561943480.db2.gz HQFYVVROQJJTFB-SANMLTNESA-N -1 0 589.737 5.678 1 10 KKCFRM Cc1ccc2c(c1)C(=O)[C@@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4csnn4)cc3)[C@H]1C(=O)[O-])C2=O ZINC000028650633 561946062 /nfs/dbraw/zinc/94/60/62/561946062.db2.gz KNRVCCXHLSHTFW-UITIVDIESA-N -1 0 608.459 5.665 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707754 561950093 /nfs/dbraw/zinc/95/00/93/561950093.db2.gz VOUHHWQIIIFWKB-UHFFFAOYSA-N -1 0 548.383 7.924 1 10 KKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)c1 ZINC000028819037 561965496 /nfs/dbraw/zinc/96/54/96/561965496.db2.gz KFNSJRMZLKHCIW-UHFFFAOYSA-N -1 0 519.395 6.451 1 10 KKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)c1 ZINC000028819039 561965525 /nfs/dbraw/zinc/96/55/25/561965525.db2.gz WCQCKWJBUAENNI-UHFFFAOYSA-N -1 0 537.385 6.590 1 10 KKCFRM CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000040900681 562083533 /nfs/dbraw/zinc/08/35/33/562083533.db2.gz NAFBKOIGIKTIPP-CQRJSVNSSA-N -1 0 500.555 5.318 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)n1-c1cccc(C(=O)[O-])c1 ZINC000044032190 562651782 /nfs/dbraw/zinc/65/17/82/562651782.db2.gz MRSVKHCXHJGVMI-UHFFFAOYSA-N -1 0 530.340 7.511 1 10 KKCFRM O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000049680030 562669077 /nfs/dbraw/zinc/66/90/77/562669077.db2.gz AFKAKAHYZGKTTI-UHFFFAOYSA-N -1 0 541.869 5.425 1 10 KKCFRM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)cc(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793854 562685262 /nfs/dbraw/zinc/68/52/62/562685262.db2.gz JWQRFJADKWVJFY-FQEVSTJZSA-N -1 0 672.807 8.502 1 10 KKCFRM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)cc(Cl)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049802825 562685934 /nfs/dbraw/zinc/68/59/34/562685934.db2.gz BVGALQMLUSUUCD-FQEVSTJZSA-N -1 0 581.356 8.551 1 10 KKCFRM COc1ccc(N2CCN(c3nc(CC(=O)[O-])cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000053175194 562696336 /nfs/dbraw/zinc/69/63/36/562696336.db2.gz JVKPLCRMPKTLJT-UHFFFAOYSA-N -1 0 517.674 5.567 1 10 KKCFRM Nc1nc(-c2cc(=O)oc3cc(Sc4ncc(C([O-])(C(F)(F)F)C(F)(F)F)s4)ccc32)cs1 ZINC000064549149 562708016 /nfs/dbraw/zinc/70/80/16/562708016.db2.gz RWPZJWJYQIQHOF-UHFFFAOYSA-N -1 0 525.477 5.419 1 10 KKCFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)/C(=C/c5ccccc5[N+](=O)[O-])N=C4c4ccccc4)cc3)cs2)ccc1Cl ZINC000082195490 562742726 /nfs/dbraw/zinc/74/27/26/562742726.db2.gz NPURFFPTNWMMQL-ONUIUJJFSA-N -1 0 672.144 7.016 1 10 KKCFRM COc1cccc(C(=O)COc2ccc(C=C3SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])C3=O)cc2)c1 ZINC000084704840 562749854 /nfs/dbraw/zinc/74/98/54/562749854.db2.gz OHHNBMLSYIUGGO-WYCPUNMWSA-N -1 0 572.664 5.335 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3Cl)cc2)SC1=S ZINC000084710034 562750447 /nfs/dbraw/zinc/75/04/47/562750447.db2.gz WTZIHBVNDPHFQV-XYUXXQEKSA-N -1 0 554.045 5.204 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Cl)cc3)cc2)SC1=S ZINC000084711717 562750680 /nfs/dbraw/zinc/75/06/80/562750680.db2.gz LAKPAUVKVKCWCV-UYNKWATKSA-N -1 0 577.083 5.980 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S ZINC000084732260 562751761 /nfs/dbraw/zinc/75/17/61/562751761.db2.gz ZPMNEYXXOMHOGW-GQBVICOWSA-N -1 0 554.487 5.925 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2C)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095559376 562762738 /nfs/dbraw/zinc/76/27/38/562762738.db2.gz LSWNWVLZBZYFGF-XGPRFBRNSA-N -1 0 571.680 5.884 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095561490 562763438 /nfs/dbraw/zinc/76/34/38/562763438.db2.gz HHLCJMSPOLDLNG-IBNIFWCESA-N -1 0 626.543 6.883 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095561955 562763557 /nfs/dbraw/zinc/76/35/57/562763557.db2.gz KKZKDVJZTDTHDB-FDJRJZQMSA-N -1 0 576.099 6.524 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095562156 562763609 /nfs/dbraw/zinc/76/36/09/562763609.db2.gz DSFFWSZAANRELI-BPTDDQHESA-N -1 0 571.680 5.884 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095563085 562763859 /nfs/dbraw/zinc/76/38/59/562763859.db2.gz YLIFDUORCLAEGS-AHXGIVOUSA-N -1 0 648.688 7.370 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095563758 562764068 /nfs/dbraw/zinc/76/40/68/562764068.db2.gz XDHXAJSRYPVYAP-AHXGIVOUSA-N -1 0 598.681 6.491 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000095579964 562771693 /nfs/dbraw/zinc/77/16/93/562771693.db2.gz UXECZDIZCNSGOT-QHKNXTSZSA-N -1 0 511.628 5.436 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccccc2C)SC1=S ZINC000095580908 562771993 /nfs/dbraw/zinc/77/19/93/562771993.db2.gz WQLAFPMUSYSWSV-KGKACZGMSA-N -1 0 521.664 5.982 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000095581512 562772224 /nfs/dbraw/zinc/77/22/24/562772224.db2.gz GPRBWBOOVZYXRZ-HMAPJEAMSA-N -1 0 501.589 5.412 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000095582705 562772698 /nfs/dbraw/zinc/77/26/98/562772698.db2.gz LFZUSYDPCWRBLO-ODLJZMMESA-N -1 0 586.533 6.436 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(Cl)c2)SC1=S ZINC000095584430 562773269 /nfs/dbraw/zinc/77/32/69/562773269.db2.gz RTVIGHYKZTWBCG-LIDRNJBQSA-N -1 0 542.082 6.327 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1/SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584502 562773287 /nfs/dbraw/zinc/77/32/87/562773287.db2.gz OWLULXHTEQRVNQ-MSTPFNHUSA-N -1 0 528.055 5.937 1 10 KKCFRM NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(NN=C4C(=O)C=Cc5ccccc54)c3)c(-c3ccccc3)c2C(=O)[O-])cc1 ZINC000095593510 562776279 /nfs/dbraw/zinc/77/62/79/562776279.db2.gz AJFXLKSSDJFGGM-BSRQYYOTSA-N -1 0 632.658 6.411 1 10 KKCFRM O=C([O-])Cc1cn(Cc2ccc(F)cc2)c2cc(OCCCN3c4ccccc4Oc4ccccc43)ccc12 ZINC000095596549 562777041 /nfs/dbraw/zinc/77/70/41/562777041.db2.gz FZYMYFFSMAMXJX-UHFFFAOYSA-N -1 0 522.576 7.169 1 10 KKCFRM COc1cc(C=Cc2noc(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)ccc1O ZINC000096927071 562802556 /nfs/dbraw/zinc/80/25/56/562802556.db2.gz GYHPLFJGJUUBIG-PIKZGBQLSA-N -1 0 654.705 7.067 1 10 KKCFRM O=C(c1ccccc1)N1C(=O)S/C(=C\c2ccc(S(=O)(=O)[N-]c3nc(-c4ccccc4)cs3)cc2)C1=O ZINC000098082512 562805267 /nfs/dbraw/zinc/80/52/67/562805267.db2.gz KKHNITADUYUKRF-JCMHNJIXSA-N -1 0 547.639 5.488 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4Br)ccc3c2)SC1=S ZINC000098083209 562805380 /nfs/dbraw/zinc/80/53/80/562805380.db2.gz SKVCPUWATYSZOQ-JMIUGGIZSA-N -1 0 514.422 5.467 1 10 KKCFRM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1F ZINC000150603788 562847459 /nfs/dbraw/zinc/84/74/59/562847459.db2.gz BZKQEYSSBLBNPN-YYADALCUSA-N -1 0 655.683 5.163 1 10 KKCFRM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3F)C2=O)cc1F ZINC000150603804 562847517 /nfs/dbraw/zinc/84/75/17/562847517.db2.gz KUAVBUOQGKLJMS-FCDQGJHFSA-N -1 0 677.636 5.133 1 10 KKCFRM CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc65)c(C(=O)[O-])n(Cc5cccnc5)c43)cc2)CC1 ZINC000164088109 562849530 /nfs/dbraw/zinc/84/95/30/562849530.db2.gz VKKQBUSCPZGZBT-UHFFFAOYSA-N -1 0 762.911 7.904 1 10 KKCFRM CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC2)cc1)C(=O)[O-] ZINC000217351404 562877530 /nfs/dbraw/zinc/87/75/30/562877530.db2.gz OOGSBOMHTKGWST-UHFFFAOYSA-N -1 0 520.633 6.075 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)CC5)cc4)c3c2)c(F)c1 ZINC000226022517 562880852 /nfs/dbraw/zinc/88/08/52/562880852.db2.gz XXDRFWDAUOUNEJ-RRPNLBNLSA-N -1 0 574.672 6.803 1 10 KKCFRM Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)(F)CC5)cc4)c3c2)n1 ZINC000226032982 562880883 /nfs/dbraw/zinc/88/08/83/562880883.db2.gz DLTMCQBRWUSCON-FTJBHMTQSA-N -1 0 563.649 5.991 1 10 KKCFRM Cn1cc(Cl)c(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCCCC5)cc4)c3c2)n1 ZINC000226049422 562880913 /nfs/dbraw/zinc/88/09/13/562880913.db2.gz HKZIAOACPKAMGW-RPBOFIJWSA-N -1 0 562.114 6.399 1 10 KKCFRM CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCCC2)cc1)C(=O)[O-] ZINC000226101500 562880988 /nfs/dbraw/zinc/88/09/88/562880988.db2.gz GIMURUPHIMEZTK-UHFFFAOYSA-N -1 0 534.660 6.465 1 10 KKCFRM COc1ccc(NC(=S)[N-]S(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@@H]3c3ccc(N(C)C)cc3)cc2)cc1 ZINC000473123162 562899523 /nfs/dbraw/zinc/89/95/23/562899523.db2.gz TWMDFJIWUITJFK-HHHXNRCGSA-N -1 0 575.716 5.385 1 10 KKCFRM CN(C)c1ccc([C@H]2CC(c3cc4ccccc4oc3=O)=NN2c2ccc(S(=O)(=O)[N-]C(=O)NCc3ccccc3)cc2)cc1 ZINC000473123798 562899603 /nfs/dbraw/zinc/89/96/03/562899603.db2.gz VRPVJQZKYUZXIH-WJOKGBTCSA-N -1 0 621.719 5.403 1 10 KKCFRM O=C([O-])c1ccc([N+](=O)[O-])c(COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)c1 ZINC000473151279 562901632 /nfs/dbraw/zinc/90/16/32/562901632.db2.gz OZOZREGYUXCMJJ-NHDPSOOVSA-N -1 0 537.531 5.186 1 10 KKCFRM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 ZINC000653713284 562908284 /nfs/dbraw/zinc/90/82/84/562908284.db2.gz WRSVFFKAMAYLTG-FEMHFTNPSA-N -1 0 603.520 5.517 1 10 KKCFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095914000 291913999 /nfs/dbraw/zinc/91/39/99/291913999.db2.gz OJEUMHQEAMVIBI-DBOTYESESA-N -1 0 618.855 8.909 1 10 biogenic,in-vitro KKCFRM CN(CCOc1ccc(C[C@@H](Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000003832296 561683645 /nfs/dbraw/zinc/68/36/45/561683645.db2.gz NGWWWQAVVIAEKL-HHHXNRCGSA-N -1 0 561.594 5.226 1 10 KKCFRM O=C1/C(=C/c2ccc(Oc3ccccc3)cc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000005579696 561696941 /nfs/dbraw/zinc/69/69/41/561696941.db2.gz HFIQRJWLGOLTAU-HFTWOUSFSA-N -1 0 578.675 6.571 1 10 KKCFRM O=C1C(=Cc2ccccc2[S-])N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1 ZINC000005800930 561698239 /nfs/dbraw/zinc/69/82/39/561698239.db2.gz PGYFPRVAGNJJPX-UQQQWYQISA-N -1 0 504.640 6.837 1 10 KKCFRM Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358086 561710126 /nfs/dbraw/zinc/71/01/26/561710126.db2.gz IUIWPNTXSMRRPX-MHZLTWQESA-N -1 0 529.662 5.478 1 10 KKCFRM CC(C)=CCc1c([O-])cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3CC=C(C)C)oc12 ZINC000014648823 561739810 /nfs/dbraw/zinc/73/98/10/561739810.db2.gz XYNNBNIJZARIJF-UHFFFAOYSA-N -1 0 506.595 6.514 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OCCOc2c(Cl)cccc2Cl)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027553976 561868824 /nfs/dbraw/zinc/86/88/24/561868824.db2.gz WZHZKKIKPVWRTC-MHZLTWQESA-N -1 0 550.438 6.790 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000027558813 561870073 /nfs/dbraw/zinc/87/00/73/561870073.db2.gz HRFLBDUMTMBRKG-NDEPHWFRSA-N -1 0 560.444 6.246 1 10 KKCFRM [O-]c1c(F)c(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000027863245 561887375 /nfs/dbraw/zinc/88/73/75/561887375.db2.gz IEUURQACWFPTBQ-UHFFFAOYSA-N -1 0 565.467 5.761 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCc3ccc(F)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028367384 561917855 /nfs/dbraw/zinc/91/78/55/561917855.db2.gz FXPLNNDKZYARSZ-IWIPYMOSSA-N -1 0 523.607 5.312 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028703332 561947743 /nfs/dbraw/zinc/94/77/43/561947743.db2.gz RAYQPKALIZGABL-LQYQJCSBSA-N -1 0 581.715 6.742 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)[C@@H](C)C[C@@H](C)C(=O)[O-])Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704591 561948772 /nfs/dbraw/zinc/94/87/72/561948772.db2.gz CNKPKUMRIWFFOS-DWZXRANWSA-N -1 0 673.810 7.389 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000040565730 562077893 /nfs/dbraw/zinc/07/78/93/562077893.db2.gz XDPVBRZHAPBMEQ-UHFFFAOYSA-N -1 0 516.313 6.910 1 10 KKCFRM CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000040900684 562083545 /nfs/dbraw/zinc/08/35/45/562083545.db2.gz NAFBKOIGIKTIPP-WRVHISCKSA-N -1 0 500.555 5.318 1 10 KKCFRM COc1ccc([C@@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049694743 562669716 /nfs/dbraw/zinc/66/97/16/562669716.db2.gz BYCNVOANKIGWHC-SANMLTNESA-N -1 0 578.537 6.346 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)[O-])cc1 ZINC000049756539 562675107 /nfs/dbraw/zinc/67/51/07/562675107.db2.gz XTHZFZNFGAGHCA-WJOKGBTCSA-N -1 0 561.638 6.193 1 10 KKCFRM [O-]c1c(Cl)cc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049777352 562679952 /nfs/dbraw/zinc/67/99/52/562679952.db2.gz FOVCIAHJHHUFDG-XMMPIXPASA-N -1 0 527.477 6.084 1 10 KKCFRM COc1c(N2CCN(CN3c4ccc(F)cc4C(N=NC(=O)c4ccncc4)C3=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049778196 562681034 /nfs/dbraw/zinc/68/10/34/562681034.db2.gz LTKAGECHZUFWJB-MKMXUMEKSA-N -1 0 671.661 5.469 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)c(C)c(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781079 562682618 /nfs/dbraw/zinc/68/26/18/562682618.db2.gz UXHHKXYSALSGGQ-HXUWFJFHSA-N -1 0 686.834 8.810 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(Br)cc(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781338 562682929 /nfs/dbraw/zinc/68/29/29/562682929.db2.gz BTMCZKWBVKBOBN-HXUWFJFHSA-N -1 0 670.258 8.769 1 10 KKCFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)/C(=C\c5cccs5)N=C4c4ccccc4)cc3)cs2)ccc1Cl ZINC000082186490 562742465 /nfs/dbraw/zinc/74/24/65/562742465.db2.gz TZHDDMMABBCVSJ-PCLIKHOPSA-N -1 0 633.176 7.169 1 10 KKCFRM CC(C)=CCC/C(C)=C/C[C@H]1C(C)(C)[C@@]2(CC=C(C)C)C(=O)c3c(=O)c4cc(O)c([O-])cc4oc3[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000084641236 562746316 /nfs/dbraw/zinc/74/63/16/562746316.db2.gz WWPQYNXDJNETLD-IGFUPLTNSA-N -1 0 628.850 9.671 1 10 KKCFRM Cc1nc2ccccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)CC1 ZINC000084758957 562752833 /nfs/dbraw/zinc/75/28/33/562752833.db2.gz RIRCDXXMYTZTPE-SDYUWQRISA-N -1 0 599.691 7.534 1 10 in-man KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095559146 562762659 /nfs/dbraw/zinc/76/26/59/562762659.db2.gz RKKZZTPTUQICQE-KFTIAJENSA-N -1 0 591.714 7.023 1 10 KKCFRM CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc(Br)cc(Br)c1[O-] ZINC000095563199 562763893 /nfs/dbraw/zinc/76/38/93/562763893.db2.gz KYOZBZWBKPIZGS-INIZCTEOSA-N -1 0 517.015 5.377 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095563783 562764048 /nfs/dbraw/zinc/76/40/48/562764048.db2.gz OCYBBEWWZWPXEP-UIYSYRJOSA-N -1 0 630.751 7.505 1 10 KKCFRM COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c(C)nn1-c1ccccc1 ZINC000095564107 562764195 /nfs/dbraw/zinc/76/41/95/562764195.db2.gz NJFXXLGLEQXDOG-XCOOOMCFSA-N -1 0 571.680 5.879 1 10 KKCFRM COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)c(C)nn1-c1ccccc1 ZINC000095582453 562772566 /nfs/dbraw/zinc/77/25/66/562772566.db2.gz VXNPEOUFLOQTFS-BHJKQYKASA-N -1 0 523.636 5.292 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000095584175 562773154 /nfs/dbraw/zinc/77/31/54/562773154.db2.gz QOVJSNNYQVXKHM-ZDLGFXPLSA-N -1 0 520.419 5.566 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2)SC1=S ZINC000095584281 562773188 /nfs/dbraw/zinc/77/31/88/562773188.db2.gz FZHBOIPGHDEQAS-ARUOFTISSA-N -1 0 507.637 5.674 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccccc2OC)SC1=S ZINC000095585800 562773702 /nfs/dbraw/zinc/77/37/02/562773702.db2.gz GUWWJJWSGJAHIN-KGKACZGMSA-N -1 0 537.663 5.682 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000096923614 562802150 /nfs/dbraw/zinc/80/21/50/562802150.db2.gz OUWMJBNJNYWPCU-BHMTVCBESA-N -1 0 530.454 6.683 1 10 KKCFRM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4cccc(Cl)c4)ccc3nc2Cl)SC1=S ZINC000096926896 562802391 /nfs/dbraw/zinc/80/23/91/562802391.db2.gz HMXHDGPLNAMYHE-QPLWNTGLSA-N -1 0 561.512 6.821 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cc4ccccc4)c3)c2)SC1=S ZINC000096929605 562803101 /nfs/dbraw/zinc/80/31/01/562803101.db2.gz LTORWRPBNCTJLZ-PKOUPPOGSA-N -1 0 551.689 6.967 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4cccc(C(F)(F)F)c4)ccc3c2)SC1=S ZINC000098082911 562805397 /nfs/dbraw/zinc/80/53/97/562805397.db2.gz HCSHMMMBJRIJBL-JMIUGGIZSA-N -1 0 503.523 5.723 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3O)NC1=O)O2 ZINC000150582756 562845561 /nfs/dbraw/zinc/84/55/61/562845561.db2.gz ISFQKNOYBDCWCD-DWEWYUIOSA-N -1 0 659.121 6.860 1 10 KKCFRM Cc1c(O)c(C[NH2+][C@H](C)c2ccccc2)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)[O-])c(O)c3C)c(O)c2C)c1O ZINC000150592934 562846345 /nfs/dbraw/zinc/84/63/45/562846345.db2.gz AIVUGIQYZITIFV-XMMPIXPASA-N -1 0 671.743 6.964 1 10 KKCFRM CCOP(=O)(OCC)[C@H](NC(=O)[C@H](C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(C)cc1 ZINC000169331592 562859031 /nfs/dbraw/zinc/85/90/31/562859031.db2.gz CGWDHSCPEVPKGI-YRVHBCJASA-N -1 0 551.532 5.324 1 10 KKCFRM Cc1cnc(COc2ccc3nc(CC(C)(C)C(=O)[O-])n(Cc4ccc(N5CC(C(F)(F)F)C5)cc4F)c3c2)c(F)c1 ZINC000226016969 562880856 /nfs/dbraw/zinc/88/08/56/562880856.db2.gz ZPVSLIPVZVQZQR-UHFFFAOYSA-N -1 0 588.577 6.297 1 10 KKCFRM Cn1cc(Cl)c(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)CC5)cc4)c3c2)n1 ZINC000226040784 562880900 /nfs/dbraw/zinc/88/09/00/562880900.db2.gz WBFPIONUCDPEMT-RPBOFIJWSA-N -1 0 580.104 6.347 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S ZINC000299859476 562892737 /nfs/dbraw/zinc/89/27/37/562892737.db2.gz FTQQMZTZACZYNK-NPDBGYQDSA-N -1 0 736.775 7.080 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000299860040 562892858 /nfs/dbraw/zinc/89/28/58/562892858.db2.gz GJNNQNGEIJNCML-ZNBSHBAVSA-N -1 0 753.634 6.250 1 10 KKCFRM CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC=C(C)C)c(O)c2c(=O)c(CC=C(C)C)c(-c3cc(O)c(O)cc3O)oc12 ZINC000299869551 562895349 /nfs/dbraw/zinc/89/53/49/562895349.db2.gz UYSRUJGUWGNLEQ-LPYMAVHISA-N -1 0 574.714 8.241 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000299870725 562895576 /nfs/dbraw/zinc/89/55/76/562895576.db2.gz WVYGCYJTGGCNTL-QWJUGSESSA-N -1 0 708.637 6.342 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299871729 562895760 /nfs/dbraw/zinc/89/57/60/562895760.db2.gz ZCMOJVOIAUAYFM-QWJUGSESSA-N -1 0 664.186 6.233 1 10 KKCFRM Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000473116259 562899143 /nfs/dbraw/zinc/89/91/43/562899143.db2.gz WHQGZRTYAHDVMW-MHZLTWQESA-N -1 0 543.649 5.520 1 10 KKCFRM Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C(=O)[O-])cc4)cc3)SC2=S)c1 ZINC000473149143 562901501 /nfs/dbraw/zinc/90/15/01/562901501.db2.gz HWSRCRHUGOWJSC-HMAPJEAMSA-N -1 0 504.589 5.117 1 10 KKCFRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1 ZINC000473160633 562902804 /nfs/dbraw/zinc/90/28/04/562902804.db2.gz YUPWXEQJEZMMCU-MTJSOVHGSA-N -1 0 515.534 6.388 1 10 KKCFRM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 ZINC000653713285 562908277 /nfs/dbraw/zinc/90/82/77/562908277.db2.gz WRSVFFKAMAYLTG-PHZMSIOZSA-N -1 0 603.520 5.517 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(C(F)(F)F)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137615 561693943 /nfs/dbraw/zinc/69/39/43/561693943.db2.gz BMHJHGDSUXWNST-MUUNZHRXSA-N -1 0 603.597 6.701 1 10 KKCFRM COc1ccc(C(=O)c2ccccc2N[C@@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])cc1 ZINC000012358101 561710128 /nfs/dbraw/zinc/71/01/28/561710128.db2.gz PELMIODEAIEBCM-LJAQVGFWSA-N -1 0 565.626 5.690 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccsc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358109 561710164 /nfs/dbraw/zinc/71/01/64/561710164.db2.gz MTJGDVOVFAJDIN-SANMLTNESA-N -1 0 541.629 5.743 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358102 561710171 /nfs/dbraw/zinc/71/01/71/561710171.db2.gz KARKKKSOIYWEQV-UMSFTDKQSA-N -1 0 611.698 7.349 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccc(CO)c2)C(=O)[O-])cc1 ZINC000012358124 561710320 /nfs/dbraw/zinc/71/03/20/561710320.db2.gz KAGJXFTXZQLTKV-YTTGMZPUSA-N -1 0 576.649 6.103 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)[O-])cc1 ZINC000012358129 561710340 /nfs/dbraw/zinc/71/03/40/561710340.db2.gz XTHZFZNFGAGHCA-HKBQPEDESA-N -1 0 561.638 6.193 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccncc2)C(=O)[O-])cc1 ZINC000012358132 561710350 /nfs/dbraw/zinc/71/03/50/561710350.db2.gz PDJBKTJBLWHPMV-PMERELPUSA-N -1 0 547.611 6.005 1 10 KKCFRM COc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1OC ZINC000013782278 561729704 /nfs/dbraw/zinc/72/97/04/561729704.db2.gz JACUASCRYUDLLT-MHZLTWQESA-N -1 0 511.574 5.622 1 10 KKCFRM CC(C)=CCc1c2c(c(=O)c3c([O-])c([C@@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc1-3)C=CC(C)(C)O2 ZINC000015273918 561752973 /nfs/dbraw/zinc/75/29/73/561752973.db2.gz DERDWEPJRWPHBV-QFIPXVFZSA-N -1 0 520.578 5.975 1 10 KKCFRM CC(C)Oc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1 ZINC000026974791 561830862 /nfs/dbraw/zinc/83/08/62/561830862.db2.gz KUTYDEQHTSTMCG-UHFFFAOYSA-N -1 0 518.525 6.448 1 10 KKCFRM Cc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)n1 ZINC000027557545 561869892 /nfs/dbraw/zinc/86/98/92/561869892.db2.gz RLFMWWDWBJFDKT-HKBQPEDESA-N -1 0 538.644 5.757 1 10 KKCFRM Cc1nc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)n2nc(Cl)ccc12 ZINC000027559663 561870309 /nfs/dbraw/zinc/87/03/09/561870309.db2.gz QRMSQFCEXYWKDA-VWLOTQADSA-N -1 0 541.007 5.609 1 10 KKCFRM Cc1c2ccccc2n2c1-c1c(CC(=O)NCCCCCCCCCCCC(=O)[O-])c3ccccc3n1CCC2 ZINC000027652970 561876963 /nfs/dbraw/zinc/87/69/63/561876963.db2.gz LMEHSESOFQPVIF-UHFFFAOYSA-N -1 0 541.736 7.619 1 10 KKCFRM C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@H](C)c1ccccc1)c1ccccc1 ZINC000028347024 561915050 /nfs/dbraw/zinc/91/50/50/561915050.db2.gz IHMOUGVGMCRSBF-OPNBWGNESA-N -1 0 533.671 6.295 1 10 KKCFRM CC(C)[C@@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028360303 561916741 /nfs/dbraw/zinc/91/67/41/561916741.db2.gz UQNQMRMJOGJGSP-FHMSYZJOSA-N -1 0 547.698 6.370 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)c(F)c3)c(OCc3ccccc3)c2)SC1=S ZINC000028363392 561917177 /nfs/dbraw/zinc/91/71/77/561917177.db2.gz ICNYEXXENSBATD-FMCGGJTJSA-N -1 0 527.570 5.409 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OCc3ccccc3)c2)SC1=S ZINC000028363376 561917196 /nfs/dbraw/zinc/91/71/96/561917196.db2.gz GIHSGMSTRANTBM-QRVIBDJDSA-N -1 0 559.587 6.149 1 10 KKCFRM C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccccc1)c1ccccc1 ZINC000028364517 561917306 /nfs/dbraw/zinc/91/73/06/561917306.db2.gz MFCHSBDIWCBMFE-MGKUZBKYSA-N -1 0 519.644 5.734 1 10 KKCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)[C@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029123244 561996582 /nfs/dbraw/zinc/99/65/82/561996582.db2.gz QYBXNIJIZCIBOV-IBGZPJMESA-N -1 0 521.897 6.317 1 10 KKCFRM CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(NC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)cc1)CCc1cc(O)c([O-])c(O)c1-2 ZINC000029566919 562034568 /nfs/dbraw/zinc/03/45/68/562034568.db2.gz GOWSIMBXFDRBLN-OECDYNQXSA-N -1 0 630.719 5.030 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2cccc(OC(F)F)c2)n1-c1cccc(C(=O)[O-])c1 ZINC000043531773 562649183 /nfs/dbraw/zinc/64/91/83/562649183.db2.gz HVAVQRKAUBJBIT-UHFFFAOYSA-N -1 0 528.349 7.094 1 10 KKCFRM CCCc1c(OCCCN2CCCc3cc(OC(C)(C)C(=O)[O-])ccc32)ccc2cc(C(=O)c3ccccc3)ccc21 ZINC000044351925 562654920 /nfs/dbraw/zinc/65/49/20/562654920.db2.gz YKQQRVXBJOWHCU-UHFFFAOYSA-N -1 0 565.710 7.487 1 10 KKCFRM CN(C)c1ccc([C@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045315996 562660825 /nfs/dbraw/zinc/66/08/25/562660825.db2.gz QMEZNATZCYXWKR-MUUNZHRXSA-N -1 0 501.586 6.587 1 10 KKCFRM O=c1cc(-c2ccccc2)c2ccc([O-])c(C3=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000049694693 562669639 /nfs/dbraw/zinc/66/96/39/562669639.db2.gz GKUBCSSBXVNBIN-VWLOTQADSA-N -1 0 582.956 6.991 1 10 KKCFRM COc1c(N2CCN(CN3c4ccccc4C(N=NC(=O)c4ccncc4)C3=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049778275 562681135 /nfs/dbraw/zinc/68/11/35/562681135.db2.gz LMMPLYMPFNOLMP-ZHFWYPLCSA-N -1 0 653.671 5.330 1 10 KKCFRM 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](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000049850629 562688701 /nfs/dbraw/zinc/68/87/01/562688701.db2.gz MFPIVTNHMCQSEM-NEXBUHEBSA-N -1 0 650.853 6.851 1 10 KKCFRM O=C(CCc1ccc(F)cc1)Oc1cc(=O)c2c([O-])c(OC(=O)CCc3ccc(F)cc3)c(-c3ccc(O)c(O)c3)oc-2c1 ZINC000072173499 562731006 /nfs/dbraw/zinc/73/10/06/562731006.db2.gz UQXDHJNQOCIEFF-UHFFFAOYSA-N -1 0 602.542 5.931 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000084654644 562747305 /nfs/dbraw/zinc/74/73/05/562747305.db2.gz LGNZFMAMJSEOMG-LRRLVBENSA-N -1 0 588.490 5.858 1 10 KKCFRM Cc1ccc(C(=O)COc2ccc(C=C3SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])C3=O)cc2)cc1 ZINC000084711045 562750617 /nfs/dbraw/zinc/75/06/17/562750617.db2.gz DPYLHYVOXJMBDH-UYGYWOSUSA-N -1 0 556.665 5.635 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3cccc(Cl)c3)cc2)SC1=S ZINC000084711715 562750695 /nfs/dbraw/zinc/75/06/95/562750695.db2.gz SXFHNOIBPJJPTL-BVAFHZQTSA-N -1 0 577.083 5.980 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095560183 562762970 /nfs/dbraw/zinc/76/29/70/562762970.db2.gz FWFVIKJZFXQNGP-CGBWALKFSA-N -1 0 594.718 6.660 1 10 KKCFRM O=C([O-])c1cccc(Nc2cc(Br)c(OCc3ccccc3)c3c2C(=O)c2ccccc2C3=O)c1 ZINC000095561006 562763234 /nfs/dbraw/zinc/76/32/34/562763234.db2.gz NPHWBYOHJXKYQX-UHFFFAOYSA-N -1 0 528.358 6.245 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095561411 562763382 /nfs/dbraw/zinc/76/33/82/562763382.db2.gz AUJIMDMGEQGAFY-GENIAPEFSA-N -1 0 625.650 6.595 1 10 KKCFRM COc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)[O-])C3=O)c(C)nn2-c2ccccc2)cc1 ZINC000095563371 562763947 /nfs/dbraw/zinc/76/39/47/562763947.db2.gz QTUPSMUNENRSIG-BPTDDQHESA-N -1 0 587.679 5.584 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095563732 562764079 /nfs/dbraw/zinc/76/40/79/562764079.db2.gz FJYKMUGHKIJIAR-LLWLYNIOSA-N -1 0 607.713 6.729 1 10 KKCFRM COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2=O)c(C)nn1-c1ccccc1 ZINC000095564012 562764133 /nfs/dbraw/zinc/76/41/33/562764133.db2.gz TVQFTXODEQXLCL-PFQJNYNCSA-N -1 0 610.717 6.360 1 10 KKCFRM COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095575340 562770300 /nfs/dbraw/zinc/77/03/00/562770300.db2.gz OXIDKCBFUCHYKP-BQHBAAMWSA-N -1 0 541.654 5.445 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(Cl)cc2Cl)SC1=S ZINC000095582157 562772474 /nfs/dbraw/zinc/77/24/74/562772474.db2.gz MZNDAXZGMLGFGS-OVUFHQCFSA-N -1 0 576.527 6.980 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(C)c2)SC1=S ZINC000095584982 562773454 /nfs/dbraw/zinc/77/34/54/562773454.db2.gz HQJDGYJTFCMUPN-HVLNVQCQSA-N -1 0 521.664 5.982 1 10 KKCFRM COc1ccc(-c2oc3c(cc(O)c(O)c3CC=C(C)C)c2C(=O)c2cc3c(c(CC=C(C)C)c2[O-])O[C@H]2c4ccc(O)c(CC=C(C)C)c4OC[C@@H]32)c(O)c1 ZINC000096902385 562797374 /nfs/dbraw/zinc/79/73/74/562797374.db2.gz PVSGPDNIJGJLPD-LEEIDUJMSA-N -1 0 758.864 10.003 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccc(C)cc4)ccc3nc2Cl)SC1=S ZINC000096926893 562802365 /nfs/dbraw/zinc/80/23/65/562802365.db2.gz SHGFESHGBMVSBJ-BRGVKEESSA-N -1 0 541.094 6.476 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccc(Cl)cc4)ccc3nc2Cl)SC1=S ZINC000096926885 562802367 /nfs/dbraw/zinc/80/23/67/562802367.db2.gz APFTYBAJOFHNEF-CNERYOQNSA-N -1 0 561.512 6.821 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S ZINC000096926892 562802373 /nfs/dbraw/zinc/80/23/73/562802373.db2.gz CIGUQRMRTSXRRY-NYFAYNEDSA-N -1 0 545.057 6.307 1 10 KKCFRM COc1cc(C=Cc2nn(-c3ccccc3)c(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)ccc1O ZINC000096927061 562802467 /nfs/dbraw/zinc/80/24/67/562802467.db2.gz DKBOLDABOIQFSN-PPMGHOBOSA-N -1 0 704.765 8.154 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)SC1=S ZINC000098083435 562805455 /nfs/dbraw/zinc/80/54/55/562805455.db2.gz HCHBFGJCEBGFAC-JMIUGGIZSA-N -1 0 514.422 5.467 1 10 KKCFRM Cc1cccc(C(=O)N2C(=O)S/C(=C\c3ccc(S(=O)(=O)[N-]c4nc(-c5ccccc5)cs4)cc3)C2=O)c1 ZINC000098084236 562805623 /nfs/dbraw/zinc/80/56/23/562805623.db2.gz OJEIXDDGOSQCMF-HAHDFKILSA-N -1 0 561.666 5.796 1 10 KKCFRM O=C(c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(-c2ccccc2)cc1 ZINC000101066358 562809003 /nfs/dbraw/zinc/80/90/03/562809003.db2.gz BHIPPBHMQQDBSE-UHFFFAOYSA-N -1 0 501.369 6.925 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3ccccc3C(F)(F)F)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243418 562819697 /nfs/dbraw/zinc/81/96/97/562819697.db2.gz AZUZUMNNBDJHLY-FBHDLOMBSA-N -1 0 532.565 5.918 1 10 KKCFRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1 ZINC000138735398 562832144 /nfs/dbraw/zinc/83/21/44/562832144.db2.gz MBJDUEXPIYPSAL-FQDLFVGUSA-N -1 0 598.771 5.980 1 10 in-vivo KKCFRM O=C([O-])c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O ZINC000150523676 562843647 /nfs/dbraw/zinc/84/36/47/562843647.db2.gz QAHIHEMQZGBWRT-UHFFFAOYSA-N -1 0 691.806 6.018 1 10 KKCFRM CCOP(=O)(OCC)[C@@H](NC(=O)[C@H](C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(C)cc1 ZINC000169331590 562859028 /nfs/dbraw/zinc/85/90/28/562859028.db2.gz CGWDHSCPEVPKGI-RBSBEOHCSA-N -1 0 551.532 5.324 1 10 KKCFRM Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)NCc3ccc(N)cc3)cc12 ZINC000219232463 562878006 /nfs/dbraw/zinc/87/80/06/562878006.db2.gz XMYRISTVRJVUHR-UHFFFAOYSA-N -1 0 503.602 6.184 1 10 KKCFRM CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1F)C(=O)[O-] ZINC000226037072 562880871 /nfs/dbraw/zinc/88/08/71/562880871.db2.gz OTWOPXHYOJXOJR-UHFFFAOYSA-N -1 0 615.672 6.748 1 10 KKCFRM Cn1ccc(COc2cc3c(nc([C@H]4CCCC[C@@H]4C(=O)[O-])n3Cc3ccc(N4CC(F)(F)C4)cc3)c(F)c2)n1 ZINC000226042575 562880922 /nfs/dbraw/zinc/88/09/22/562880922.db2.gz PHHROKNLFHZJOE-GOTSBHOMSA-N -1 0 553.585 5.350 1 10 KKCFRM O=C([O-])[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(F)(F)C2)cc1F ZINC000226104640 562880973 /nfs/dbraw/zinc/88/09/73/562880973.db2.gz TZZOBQICBQINFW-IZLXSDGUSA-N -1 0 614.668 7.555 1 10 KKCFRM C[C@@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)N(Cc2ccc(Cl)cc2)[C@H](CC(C)(C)CC(=O)[N-]S(C)(=O)=O)[C@H]3S1 ZINC000253677779 562882784 /nfs/dbraw/zinc/88/27/84/562882784.db2.gz FQTDJPWDRXBLRP-IZJFAEJYSA-N -1 0 690.331 7.971 1 10 KKCFRM CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)[N-]C(=O)NCc3ccccc3)cc2)cc1 ZINC000299831062 562885447 /nfs/dbraw/zinc/88/54/47/562885447.db2.gz XTLYQDVJCLQTBY-MHZLTWQESA-N -1 0 559.717 5.358 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299864560 562894136 /nfs/dbraw/zinc/89/41/36/562894136.db2.gz MLYRKALYFLZCFQ-NPDBGYQDSA-N -1 0 703.223 6.714 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S ZINC000299869723 562895340 /nfs/dbraw/zinc/89/53/40/562895340.db2.gz VGUQQJLVVIMEFQ-QWJUGSESSA-N -1 0 697.738 6.598 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299871935 562895782 /nfs/dbraw/zinc/89/57/82/562895782.db2.gz ZMWRIPJEMXMBTN-ODMMIZOMSA-N -1 0 623.781 6.153 1 10 KKCFRM COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)[N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1 ZINC000299872014 562895824 /nfs/dbraw/zinc/89/58/24/562895824.db2.gz ZQZMIHSCFJTHMT-RBAUZFLXSA-N -1 0 722.222 6.019 1 10 KKCFRM COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4cc5ccccc5oc4=O)C[C@H]3c3ccc(N(C)C)cc3)cc2)cc1 ZINC000473122497 562899508 /nfs/dbraw/zinc/89/95/08/562899508.db2.gz SLGUUYDHLXIVFV-HKBQPEDESA-N -1 0 637.718 5.734 1 10 KKCFRM CN(C)c1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=NN2c2ccc(S(=O)(=O)[N-]C(=O)NCc3ccccc3)cc2)cc1 ZINC000473123794 562899593 /nfs/dbraw/zinc/89/95/93/562899593.db2.gz VRPVJQZKYUZXIH-HKBQPEDESA-N -1 0 621.719 5.403 1 10 KKCFRM Cn1c2ccccc2c2cc(C[N-]C(=S)SCc3ccccc3)nc(-c3ccc(C(F)(F)F)cc3)c21 ZINC000474609603 562905585 /nfs/dbraw/zinc/90/55/85/562905585.db2.gz RAEWBEVEMZZTDB-UHFFFAOYSA-N -1 0 521.633 7.720 1 10 KKCFRM Cc1cc(O)c2c(O)c3c(=O)c([C@@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 ZINC000085637243 571786424 /nfs/dbraw/zinc/78/64/24/571786424.db2.gz ROFJUMITFMRBRF-IYBDPMFKSA-N -1 0 670.718 6.710 1 10 endogenous,in-man KKCFRM Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003832279 561683536 /nfs/dbraw/zinc/68/35/36/561683536.db2.gz YPRHASHUZKRPOO-PMERELPUSA-N -1 0 547.611 6.005 1 10 KKCFRM Cc1ccc(C(=O)c2ccccc2N[C@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])cc1 ZINC000003832289 561683636 /nfs/dbraw/zinc/68/36/36/561683636.db2.gz SCZIYDLQAOTRFX-GDLZYMKVSA-N -1 0 549.627 5.990 1 10 KKCFRM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3cc(F)cc(F)c3)ccc2o1 ZINC000003925175 561686424 /nfs/dbraw/zinc/68/64/24/561686424.db2.gz YVHQGDKKROBWJO-UHFFFAOYSA-N -1 0 526.451 5.947 1 10 KKCFRM COc1ccc(C(=O)c2ccccc2N[C@H](Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)[O-])cc1 ZINC000004137616 561693958 /nfs/dbraw/zinc/69/39/58/561693958.db2.gz PELMIODEAIEBCM-GDLZYMKVSA-N -1 0 565.626 5.690 1 10 KKCFRM O=C([O-])c1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c1-c1ccccc1 ZINC000006004248 561701197 /nfs/dbraw/zinc/70/11/97/561701197.db2.gz DKHWWLRHWKHLRD-XAHDOWKMSA-N -1 0 564.001 7.653 1 10 KKCFRM O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000005579701 561696953 /nfs/dbraw/zinc/69/69/53/561696953.db2.gz AIJYZGNYBPFQQG-JWGURIENSA-N -1 0 521.023 5.432 1 10 KKCFRM Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c(C)o1 ZINC000012358082 561710028 /nfs/dbraw/zinc/71/00/28/561710028.db2.gz AKNHUVAHJSOISW-LJAQVGFWSA-N -1 0 566.679 6.980 1 10 KKCFRM Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358073 561710070 /nfs/dbraw/zinc/71/00/70/561710070.db2.gz LGUXIPVCUYLVPH-HKBQPEDESA-N -1 0 562.691 7.079 1 10 KKCFRM Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358089 561710148 /nfs/dbraw/zinc/71/01/48/561710148.db2.gz DERIKKLVDUCMKL-PMERELPUSA-N -1 0 553.659 5.934 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccc3ccccc32)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358111 561710159 /nfs/dbraw/zinc/71/01/59/561710159.db2.gz XKFGSRFZGHVKHK-YTTGMZPUSA-N -1 0 585.660 6.835 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccnc2)C(=O)[O-])cc1 ZINC000012358131 561710291 /nfs/dbraw/zinc/71/02/91/561710291.db2.gz GJDHFKPKXFOMGL-PMERELPUSA-N -1 0 547.611 6.005 1 10 KKCFRM CCOc1ccc2nc(Sc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4[O-])cc3)sc2c1 ZINC000026568773 561797669 /nfs/dbraw/zinc/79/76/69/561797669.db2.gz AKFBQSJHYZJFIG-UHFFFAOYSA-N -1 0 527.476 6.659 1 10 KKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2Cc1cc(Cl)c(Cl)cc1C(=O)[O-] ZINC000027425871 561858450 /nfs/dbraw/zinc/85/84/50/561858450.db2.gz ARXVLQLBRUNRKP-UHFFFAOYSA-N -1 0 509.437 6.227 1 10 KKCFRM COc1cccc(SCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)n1 ZINC000027556320 561869623 /nfs/dbraw/zinc/86/96/23/561869623.db2.gz SIZIHIQGQOCHRG-SANMLTNESA-N -1 0 528.630 5.600 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccc(OC(F)(F)F)cc3)c2)SC1=S ZINC000028351304 561915526 /nfs/dbraw/zinc/91/55/26/561915526.db2.gz SNOCVPNPILKPFE-YDZHTSKRSA-N -1 0 575.586 6.029 1 10 KKCFRM C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1 ZINC000028359598 561916575 /nfs/dbraw/zinc/91/65/75/561916575.db2.gz LHYRKNFTTKMDNQ-HRAGUSBESA-N -1 0 587.641 6.837 1 10 KKCFRM C[C@@H](COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@@H](C)c1ccccc1)c1ccccc1 ZINC000028364728 561917349 /nfs/dbraw/zinc/91/73/49/561917349.db2.gz IHMOUGVGMCRSBF-OLAKLOBFSA-N -1 0 533.671 6.295 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S ZINC000028364466 561917371 /nfs/dbraw/zinc/91/73/71/561917371.db2.gz OWSLGYWEPUDVAT-QRVIBDJDSA-N -1 0 526.035 5.784 1 10 KKCFRM CC[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1 ZINC000028367542 561917872 /nfs/dbraw/zinc/91/78/72/561917872.db2.gz UTWRWBHMPBLHOG-QKNOTZGCSA-N -1 0 601.668 7.227 1 10 KKCFRM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000028703336 561947727 /nfs/dbraw/zinc/94/77/27/561947727.db2.gz OAWCYLXCWCAGNH-FVIRYLMMSA-N -1 0 516.427 6.813 1 10 KKCFRM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028703328 561947757 /nfs/dbraw/zinc/94/77/57/561947757.db2.gz CUSCBRPEPSBIRD-QNZOFPPBSA-N -1 0 567.688 6.872 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(OC(F)F)c(C(=O)[O-])c1 ZINC000028707681 561950090 /nfs/dbraw/zinc/95/00/90/561950090.db2.gz VMTRZIJEDVEGEK-UHFFFAOYSA-N -1 0 546.339 7.233 1 10 KKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cc(NS(C)(=O)=O)cc(C(=O)[O-])c1 ZINC000028819045 561965498 /nfs/dbraw/zinc/96/54/98/561965498.db2.gz SBBIXBBFHMBMEH-UHFFFAOYSA-N -1 0 528.989 5.894 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(OC(F)(F)F)cc2)n1-c1cccc(C(=O)[O-])c1 ZINC000044031968 562651728 /nfs/dbraw/zinc/65/17/28/562651728.db2.gz TVXZFAKLQPBVOV-UHFFFAOYSA-N -1 0 546.339 7.391 1 10 KKCFRM C[C@@H](CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(Cl)c(Cl)c1 ZINC000049722890 562672670 /nfs/dbraw/zinc/67/26/70/562672670.db2.gz MBXSGYVYBZBMFK-LBPRGKRZSA-N -1 0 555.896 5.986 1 10 KKCFRM CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)[O-])cc43)cc2)cc1 ZINC000049775232 562678974 /nfs/dbraw/zinc/67/89/74/562678974.db2.gz RKRSTYBMLMQCOQ-QVIHXGFCSA-N -1 0 528.590 5.976 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)c(C)c(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793922 562685325 /nfs/dbraw/zinc/68/53/25/562685325.db2.gz MYQQGYNRKVLQJF-HXUWFJFHSA-N -1 0 639.834 8.968 1 10 KKCFRM Cc1c2cc3c(cc2oc1C(=O)c1ccc(-c2ccccc2)cc1)occ(C=C1C(=O)[N-]C(=O)NC1=O)c3=O ZINC000069062034 562716312 /nfs/dbraw/zinc/71/63/12/562716312.db2.gz XIDYKZWXLYTTOW-UHFFFAOYSA-N -1 0 518.481 5.335 1 10 KKCFRM O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1[O-])c1ccc(Cl)cc1 ZINC000072175902 562731450 /nfs/dbraw/zinc/73/14/50/562731450.db2.gz VRXZZEDQUFBOPK-UHFFFAOYSA-N -1 0 510.613 6.809 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3cccc(Br)c3)cc2)SC1=S ZINC000084654648 562747327 /nfs/dbraw/zinc/74/73/27/562747327.db2.gz KWGIDSPOQSGOCN-XIERNQRLSA-N -1 0 598.496 5.314 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Br)cc3)cc2)SC1=S ZINC000084668598 562747710 /nfs/dbraw/zinc/74/77/10/562747710.db2.gz MBLWAXHIHJUHLK-UYNKWATKSA-N -1 0 621.534 6.089 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Br)cc3)cc2)SC1=S ZINC000084729389 562751587 /nfs/dbraw/zinc/75/15/87/562751587.db2.gz KQAMLXNCKNNHKK-IOOSODASSA-N -1 0 582.497 5.608 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(I)cc(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000095538467 562754799 /nfs/dbraw/zinc/75/47/99/562754799.db2.gz HYESARUNQJFKIA-HXUWFJFHSA-N -1 0 764.258 8.453 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2C)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095559976 562762934 /nfs/dbraw/zinc/76/29/34/562762934.db2.gz NVPNSSFQPOSCJR-LGPLJHASSA-N -1 0 608.745 6.968 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000095577207 562770882 /nfs/dbraw/zinc/77/08/82/562770882.db2.gz JXKMOVFWDGAQEB-KDYMBEQYSA-N -1 0 556.625 5.345 1 10 KKCFRM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c(C)c1 ZINC000095579369 562771507 /nfs/dbraw/zinc/77/15/07/562771507.db2.gz HKZUCXYMUOHLSO-NMTARAHESA-N -1 0 539.682 6.053 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)SC1=S ZINC000095581839 562772342 /nfs/dbraw/zinc/77/23/42/562772342.db2.gz IEPOGYRIZIJSSB-LIDRNJBQSA-N -1 0 525.627 5.813 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1/SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095582021 562772351 /nfs/dbraw/zinc/77/23/51/562772351.db2.gz KMHLAIRPDHFEGS-OCBOALCKSA-N -1 0 562.500 6.590 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095582593 562772630 /nfs/dbraw/zinc/77/26/30/562772630.db2.gz NEHISHSSPQJFFN-NHOMFQCRSA-N -1 0 543.670 6.437 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584017 562773104 /nfs/dbraw/zinc/77/31/04/562773104.db2.gz RQMAFIDGBWPCIL-MSTPFNHUSA-N -1 0 528.055 5.937 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584886 562773392 /nfs/dbraw/zinc/77/33/92/562773392.db2.gz WUGSYGLQDKSRJF-BHJKQYKASA-N -1 0 507.637 5.592 1 10 KKCFRM COc1c(Cl)c(C)c(Cl)c([O-])c1[C@H]1c2c(c(O)cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917827 562801319 /nfs/dbraw/zinc/80/13/19/562801319.db2.gz CNXKOLSZLSRONU-RUZDIDTESA-N -1 0 528.432 6.681 1 10 KKCFRM COc1cc(C=Cc2nn(-c3ccccc3)c(CC=C3C=CC(=O)C(OC)=C3)c2N=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O ZINC000096927062 562802445 /nfs/dbraw/zinc/80/24/45/562802445.db2.gz GLHZLIYTCZTPEE-XDNXEUDXSA-N -1 0 700.777 8.253 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OC(=O)/C=C/c3ccccc3)c2)SC1=S ZINC000096929615 562803121 /nfs/dbraw/zinc/80/31/21/562803121.db2.gz SISHVNJHSZLEGG-KXSCAFLZSA-N -1 0 515.612 5.203 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2OC(=O)/C=C/c2ccccc2)SC1=S ZINC000096929614 562803132 /nfs/dbraw/zinc/80/31/32/562803132.db2.gz MJKMGEKSAFBUID-AORJFKSZSA-N -1 0 515.612 5.203 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccccc2Oc2ccc(Cl)c(Cl)c2)SC1=S ZINC000096929830 562803163 /nfs/dbraw/zinc/80/31/63/562803163.db2.gz LZHDLJQAGYYZPM-CWGWECIMSA-N -1 0 530.454 6.683 1 10 KKCFRM O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1C(=O)S/C(=C\c2ccc(S(=O)(=O)[N-]c3nc(-c4ccccc4)cs3)cc2)C1=O ZINC000098082511 562805290 /nfs/dbraw/zinc/80/52/90/562805290.db2.gz SEGRGTWEMFZOBG-UUYOSTAYSA-N -1 0 637.633 5.304 1 10 KKCFRM Cc1ccc(C(=O)N2C(=O)S/C(=C\c3ccc(S(=O)(=O)[N-]c4nc(-c5ccccc5)cs4)cc3)C2=O)cc1 ZINC000098084237 562805639 /nfs/dbraw/zinc/80/56/39/562805639.db2.gz IHTQUULFJWHYQA-HAHDFKILSA-N -1 0 561.666 5.796 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S ZINC000098085230 562805796 /nfs/dbraw/zinc/80/57/96/562805796.db2.gz FPNHRCAYTLIDSS-JMIUGGIZSA-N -1 0 514.422 5.467 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582200 562845544 /nfs/dbraw/zinc/84/55/44/562845544.db2.gz HBJGTQYHMVWZCN-WLMPYFOXSA-N -1 0 691.575 7.080 1 10 KKCFRM CC(C)(C)NC(=O)Nc1nc(Cl)c(-c2ccccc2-c2cccnc2)n(CC(=O)Nc2ccccc2C(=O)[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O ZINC000150597066 562846768 /nfs/dbraw/zinc/84/67/68/562846768.db2.gz JHMHDPUPOSROBJ-UHFFFAOYSA-N -1 0 782.201 6.322 1 10 KKCFRM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1F ZINC000150603813 562847498 /nfs/dbraw/zinc/84/74/98/562847498.db2.gz BLAVWSJTVZCXCK-BSYVCWPDSA-N -1 0 709.653 5.874 1 10 KKCFRM Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(cccc2Cl)s1)c1cccc(Oc2ccccc2)c1 ZINC000169351681 562862985 /nfs/dbraw/zinc/86/29/85/562862985.db2.gz HMCJRNHHHUNBTQ-NDEPHWFRSA-N -1 0 509.030 8.802 1 10 KKCFRM CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000226015000 562880823 /nfs/dbraw/zinc/88/08/23/562880823.db2.gz ANNYOROSXWARRJ-UHFFFAOYSA-N -1 0 597.682 6.609 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)[O-])n(Cc4ccc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1 ZINC000226031989 562880878 /nfs/dbraw/zinc/88/08/78/562880878.db2.gz ZJPOBXLTMTXTGS-IZZNHLLZSA-N -1 0 592.662 6.942 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299856026 562891848 /nfs/dbraw/zinc/89/18/48/562891848.db2.gz BNOSUTSIOHZGIA-BMIAQULGSA-N -1 0 777.527 7.649 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S ZINC000299868632 562895176 /nfs/dbraw/zinc/89/51/76/562895176.db2.gz RYQDANONZXIWFO-QWJUGSESSA-N -1 0 698.085 7.087 1 10 KKCFRM Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000473116258 562899128 /nfs/dbraw/zinc/89/91/28/562899128.db2.gz WHQGZRTYAHDVMW-HHHXNRCGSA-N -1 0 543.649 5.520 1 10 KKCFRM Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C(=O)[O-])cc3)cc2)SC1=S ZINC000473153636 562901997 /nfs/dbraw/zinc/90/19/97/562901997.db2.gz BUCIJDGNMNYCHL-HMAPJEAMSA-N -1 0 518.616 5.425 1 10 KKCFRM Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C(=O)[O-])cc4)cc3)SC2=S)cc1 ZINC000473155144 562902397 /nfs/dbraw/zinc/90/23/97/562902397.db2.gz PHWXGMZOVZRTKR-HMAPJEAMSA-N -1 0 504.589 5.117 1 10 KKCFRM CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)[O-])o3)C2=O)cc1 ZINC000653821103 562914108 /nfs/dbraw/zinc/91/41/08/562914108.db2.gz SVQAGVLZHTXJJV-ONUIUJJFSA-N -1 0 510.977 7.256 1 10 KKCFRM CC(C)=CCc1c(=O)c2c([O-])c3c(oc-2c2c1OC(C)(C)C=C2)-c1cc(O)c(O)cc1OC(=C(C)C)C3 ZINC000014559285 571711766 /nfs/dbraw/zinc/71/17/66/571711766.db2.gz PNKNNRLOQYRSCW-UHFFFAOYSA-N -1 0 502.563 6.499 1 10 endogenous,in-man KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc(OCc3ccccc3)c2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137621 561693937 /nfs/dbraw/zinc/69/39/37/561693937.db2.gz WYMUJTLGYROLMV-PGUFJCEWSA-N -1 0 641.724 7.261 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2C(F)(F)F)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137610 561693985 /nfs/dbraw/zinc/69/39/85/561693985.db2.gz ZLMRNIWEJLTCNK-NDEPHWFRSA-N -1 0 603.597 6.701 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2C(F)(F)F)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358093 561710133 /nfs/dbraw/zinc/71/01/33/561710133.db2.gz ZLMRNIWEJLTCNK-MUUNZHRXSA-N -1 0 603.597 6.701 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(OC[C@@H]2CCc3ccccc3C2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782266 561729617 /nfs/dbraw/zinc/72/96/17/561729617.db2.gz RQJKEXFQOGHGHU-XJFCNFDWSA-N -1 0 505.614 6.209 1 10 KKCFRM COCCOc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1 ZINC000026974351 561830668 /nfs/dbraw/zinc/83/06/68/561830668.db2.gz HWZQKZNOVQPFRJ-UHFFFAOYSA-N -1 0 534.524 5.686 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3F)c(OCc3ccc(F)cc3F)c2)SC1=S ZINC000028360287 561916753 /nfs/dbraw/zinc/91/67/53/561916753.db2.gz XTFYPIJXZLFEAR-NYAPKIOYSA-N -1 0 563.550 5.687 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3c(F)cccc3F)c(OCc3c(F)cccc3F)c2)SC1=S ZINC000028365318 561917544 /nfs/dbraw/zinc/91/75/44/561917544.db2.gz OXCSUQKVWAVBKD-RMORIDSASA-N -1 0 563.550 5.687 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028367391 561917863 /nfs/dbraw/zinc/91/78/63/561917863.db2.gz PVPRXQZAYQBCEH-UQQQWYQISA-N -1 0 519.644 5.563 1 10 KKCFRM CC(=O)c1ccc(NC(=O)[C@@H]2[C@H](c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)[O-])cc1 ZINC000028650615 561945891 /nfs/dbraw/zinc/94/58/91/561945891.db2.gz QGGYWPWQAKKEGK-VABKMULXSA-N -1 0 552.366 5.041 1 10 KKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1 ZINC000028819040 561965477 /nfs/dbraw/zinc/96/54/77/561965477.db2.gz YWMJHCFRFHOSCO-UHFFFAOYSA-N -1 0 555.375 6.729 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)[O-])cc(N2CCCC2=O)c1 ZINC000028819049 561965527 /nfs/dbraw/zinc/96/55/27/561965527.db2.gz DVSWYEOJWYQBPH-UHFFFAOYSA-N -1 0 581.413 6.897 1 10 KKCFRM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cnc1Br ZINC000049708695 562671025 /nfs/dbraw/zinc/67/10/25/562671025.db2.gz UHFAFIJGAPRYJG-WQRHYEAKSA-N -1 0 515.410 5.246 1 10 KKCFRM C[C@H](CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(Cl)c(Cl)c1 ZINC000049722891 562672632 /nfs/dbraw/zinc/67/26/32/562672632.db2.gz MBXSGYVYBZBMFK-GFCCVEGCSA-N -1 0 555.896 5.986 1 10 KKCFRM CN(C)c1ccc([C@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000049722893 562672650 /nfs/dbraw/zinc/67/26/50/562672650.db2.gz HSLTWVPMQQELCK-HHHXNRCGSA-N -1 0 591.580 6.404 1 10 KKCFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1CN1CCc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000072126226 562725293 /nfs/dbraw/zinc/72/52/93/562725293.db2.gz GVYIJGBLYYWVGQ-UHFFFAOYSA-N -1 0 618.612 6.993 1 10 KKCFRM CS(=O)(=O)c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(N)c6cc(S(=O)(=O)[O-])ccc56)cc4)cc3)ccc(N)c2c1 ZINC000072147666 562729777 /nfs/dbraw/zinc/72/97/77/562729777.db2.gz JHDYZZFDVVWMOD-NFSGFYSESA-N -1 0 650.742 8.305 1 10 KKCFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)/C(=C/C=C/c5ccccc5)N=C4c4ccccc4)cc3)cs2)ccc1Cl ZINC000082175112 562741598 /nfs/dbraw/zinc/74/15/98/562741598.db2.gz MJWNYZCLBKNNBR-ARZLCFKZSA-N -1 0 653.185 7.664 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000084653567 562746899 /nfs/dbraw/zinc/74/68/99/562746899.db2.gz YCJWQSJTGFVIPX-XIERNQRLSA-N -1 0 572.491 6.152 1 10 KKCFRM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccc(Br)cc3)cc2)SC1=S ZINC000084654651 562747289 /nfs/dbraw/zinc/74/72/89/562747289.db2.gz JIAOIEDANVGGEI-XYUXXQEKSA-N -1 0 598.496 5.314 1 10 KKCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C(=Cc2ccc(OCC(=O)c3ccccc3)cc2)SC1=S ZINC000084722700 562751006 /nfs/dbraw/zinc/75/10/06/562751006.db2.gz QAHLDPNGQJDFMQ-IGIMDHNISA-N -1 0 542.638 5.327 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095558917 562762590 /nfs/dbraw/zinc/76/25/90/562762590.db2.gz VIVKRPYRBKEPKX-FDJRJZQMSA-N -1 0 557.653 5.576 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095559040 562762620 /nfs/dbraw/zinc/76/26/20/562762620.db2.gz PSBZYLVXFPGAHW-ALUKBCMLSA-N -1 0 649.581 7.658 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095560187 562762992 /nfs/dbraw/zinc/76/29/92/562762992.db2.gz MOROYKXPHNQORD-GENIAPEFSA-N -1 0 592.098 6.229 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000095563033 562763874 /nfs/dbraw/zinc/76/38/74/562763874.db2.gz OOKBPOGXFJKQOA-GEGYVFIFSA-N -1 0 626.543 6.883 1 10 KKCFRM CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc(Br)cc(Br)c1[O-] ZINC000095563200 562763906 /nfs/dbraw/zinc/76/39/06/562763906.db2.gz KYOZBZWBKPIZGS-MRXNPFEDSA-N -1 0 517.015 5.377 1 10 KKCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000095576628 562770705 /nfs/dbraw/zinc/77/07/05/562770705.db2.gz YTDAGKGTFZCBJM-KDYMBEQYSA-N -1 0 546.073 6.090 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000095580807 562771944 /nfs/dbraw/zinc/77/19/44/562771944.db2.gz GZFDMVNWEOGSPC-YVLHZVERSA-N -1 0 520.419 5.566 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2)SC1=S ZINC000095584280 562773195 /nfs/dbraw/zinc/77/31/95/562773195.db2.gz FZHBOIPGHDEQAS-VHFLZWFGSA-N -1 0 507.637 5.674 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Br)cc2)SC1=S ZINC000095584378 562773266 /nfs/dbraw/zinc/77/32/66/562773266.db2.gz MIABMYVYBYOPKE-SNLBAAEXSA-N -1 0 586.533 6.436 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccccc2OC)SC1=S ZINC000095585799 562773710 /nfs/dbraw/zinc/77/37/10/562773710.db2.gz GUWWJJWSGJAHIN-TWKRHPRESA-N -1 0 537.663 5.682 1 10 KKCFRM CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000095615808 562787544 /nfs/dbraw/zinc/78/75/44/562787544.db2.gz XBKPGLRBLZRDOV-CYJAXVJWSA-N -1 0 803.946 5.748 1 10 KKCFRM COc1c(Cl)c(C)c(Cl)c([O-])c1[C@@H]1c2c(c(O)cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917825 562801351 /nfs/dbraw/zinc/80/13/51/562801351.db2.gz CNXKOLSZLSRONU-VWLOTQADSA-N -1 0 528.432 6.681 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S ZINC000096926891 562802381 /nfs/dbraw/zinc/80/23/81/562802381.db2.gz CIGUQRMRTSXRRY-CNERYOQNSA-N -1 0 545.057 6.307 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S ZINC000096926879 562802390 /nfs/dbraw/zinc/80/23/90/562802390.db2.gz MIPITKVIPDNHRL-OENGVYFNSA-N -1 0 579.074 6.503 1 10 KKCFRM COc1ccc([N-]S(=O)(=O)c2ccc(N=Nc3c(C=Cc4ccc(O)c(OC)c4)noc3CC=C3C=CC(=O)C(OC)=C3)cc2)nn1 ZINC000096927069 562802588 /nfs/dbraw/zinc/80/25/88/562802588.db2.gz KBTKJRGQGWTXDX-ZPSFKUDLSA-N -1 0 656.677 6.459 1 10 KKCFRM C[C@@H](C([O-])=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1cccc2ccccc21 ZINC000101066821 562808997 /nfs/dbraw/zinc/80/89/97/562808997.db2.gz WNKFBHUJKVXLLX-QGZVFWFLSA-N -1 0 503.385 7.057 1 10 KKCFRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)C[C@H]4C[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000169298022 562852642 /nfs/dbraw/zinc/85/26/42/562852642.db2.gz YKDIFIYQMWEPKW-SBOUIMGESA-N -1 0 732.867 6.800 1 10 KKCFRM CCOP(=O)(OCC)[C@H](NC(=O)[C@@H](C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(C)cc1 ZINC000169331588 562859035 /nfs/dbraw/zinc/85/90/35/562859035.db2.gz CGWDHSCPEVPKGI-LBEKAKSKSA-N -1 0 551.532 5.324 1 10 KKCFRM CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCOCC2)cc1)C(=O)[O-] ZINC000217360722 562877556 /nfs/dbraw/zinc/87/75/56/562877556.db2.gz URZJSDGOKFRINV-UHFFFAOYSA-N -1 0 550.659 5.702 1 10 KKCFRM CN1CCCc2cc(Cn3c(CC(C)(C)C(=O)[O-])nc4cc(OCc5ccc6ccccc6n5)ccc43)ccc21 ZINC000219431068 562878212 /nfs/dbraw/zinc/87/82/12/562878212.db2.gz MMBCQTWMURRMRC-UHFFFAOYSA-N -1 0 534.660 6.248 1 10 KKCFRM Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CC(F)(F)C5)cc4)c3c2)nc1 ZINC000226022061 562880851 /nfs/dbraw/zinc/88/08/51/562880851.db2.gz GCDQOTBXVBCCKZ-FTJBHMTQSA-N -1 0 546.618 6.181 1 10 KKCFRM COc1ccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c([O-])cc4O)c3-c3ccc(O)cc3)CC2)cc1 ZINC000299828736 562884585 /nfs/dbraw/zinc/88/45/85/562884585.db2.gz HBNCYAPMSNHKGC-ZHACJKMWSA-N -1 0 547.995 5.149 1 10 KKCFRM CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3[O-])CCC[C@]21C ZINC000473086911 562897112 /nfs/dbraw/zinc/89/71/12/562897112.db2.gz IOWHCIAPDTUTDC-AYRHNUGRSA-N -1 0 510.527 6.811 1 10 KKCFRM CCOc1ccc(-c2nc([N-]S(=O)(=O)c3ccsc3Cl)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000473104007 562898160 /nfs/dbraw/zinc/89/81/60/562898160.db2.gz NUGAEVKRLOBNRH-UHFFFAOYSA-N -1 0 567.110 6.417 1 10 KKCFRM Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000473120526 562899346 /nfs/dbraw/zinc/89/93/46/562899346.db2.gz NYZQVMQNLVRVKN-HKBQPEDESA-N -1 0 621.719 6.034 1 10 KKCFRM COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@@H]3c3ccc(N(C)C)cc3)cc2)cc1 ZINC000473123266 562899560 /nfs/dbraw/zinc/89/95/60/562899560.db2.gz UVBBBXCQIRNLTD-HHHXNRCGSA-N -1 0 559.648 5.220 1 10 KKCFRM COc1cc(-c2nc(C[N-]C(=S)SCc3ccccc3)cc3c4ccccc4[nH]c32)cc(OC)c1OC 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0 565.626 5.690 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137609 561693953 /nfs/dbraw/zinc/69/39/53/561693953.db2.gz NHZCNROYZWMHDG-MUUNZHRXSA-N -1 0 603.597 6.701 1 10 KKCFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000004137620 561694012 /nfs/dbraw/zinc/69/40/12/561694012.db2.gz KARKKKSOIYWEQV-UUWRZZSWSA-N -1 0 611.698 7.349 1 10 KKCFRM COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c(C)s1 ZINC000012358088 561710123 /nfs/dbraw/zinc/71/01/23/561710123.db2.gz SYDFMPOVAVBYLE-NDEPHWFRSA-N -1 0 559.688 5.470 1 10 KKCFRM O=C(C=Cc1ccc(-c2[nH]c(-c3ccc(N4CCCC4)cc3)nc2-c2ccc(C3=NO[C@@H](C(=O)[O-])C3)cc2)cc1)NCCCc1ccccc1 ZINC000026177245 561771106 /nfs/dbraw/zinc/77/11/06/561771106.db2.gz NKTQAYRBHLQOBA-LMHRROLWSA-N -1 0 665.794 7.351 1 10 KKCFRM COc1c(Br)cccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000027556421 561869650 /nfs/dbraw/zinc/86/96/50/561869650.db2.gz DCPHWPLBZKNAHS-MHZLTWQESA-N -1 0 560.444 6.376 1 10 KKCFRM Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000027556667 561869681 /nfs/dbraw/zinc/86/96/81/561869681.db2.gz BONFKPKTJNBVIB-YTTGMZPUSA-N -1 0 670.832 6.469 1 10 KKCFRM CCCN(CCC)C(=O)[C@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028359786 561916600 /nfs/dbraw/zinc/91/66/00/561916600.db2.gz LSWSVRPZMWEOIY-HSRHVUDASA-N -1 0 632.804 6.363 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(C(F)(F)F)cc3)c2)SC1=S ZINC000028360297 561916732 /nfs/dbraw/zinc/91/67/32/561916732.db2.gz OJBDRKMMPMCIEA-QRVIBDJDSA-N -1 0 559.587 6.149 1 10 KKCFRM COc1cccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cc2OCc2cccc(OC)c2)c1 ZINC000028363525 561917218 /nfs/dbraw/zinc/91/72/18/561917218.db2.gz HJGSNZONMHSCDC-QFEZKATASA-N -1 0 551.642 5.148 1 10 KKCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(C(F)(F)F)c3)c2)SC1=S ZINC000028367904 561917869 /nfs/dbraw/zinc/91/78/69/561917869.db2.gz LVXPPPWETKUGFG-QRVIBDJDSA-N -1 0 559.587 6.149 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)[C@H](C)C[C@H](C)C(=O)[O-])Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704585 561948769 /nfs/dbraw/zinc/94/87/69/561948769.db2.gz CNKPKUMRIWFFOS-FAVMAGOISA-N -1 0 673.810 7.389 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C)c(C(=O)[O-])c1 ZINC000028707667 561950100 /nfs/dbraw/zinc/95/01/00/561950100.db2.gz DQIWTZOJPCHLRD-UHFFFAOYSA-N -1 0 512.350 7.079 1 10 KKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(I)ccc2OCc2ccc(F)cc2F)c1 ZINC000028819042 561965557 /nfs/dbraw/zinc/96/55/57/561965557.db2.gz GESPSXQTBDMTNF-UHFFFAOYSA-N -1 0 602.375 6.571 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(C(F)(F)F)cc2)n1-c1cccc(C(=O)[O-])c1 ZINC000044032207 562651830 /nfs/dbraw/zinc/65/18/30/562651830.db2.gz CMJWXXKPXXDNDC-UHFFFAOYSA-N -1 0 530.340 7.511 1 10 KKCFRM CC(C)(CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(Cl)cc1 ZINC000049670128 562668235 /nfs/dbraw/zinc/66/82/35/562668235.db2.gz GEKZDEGHQMAZQZ-UHFFFAOYSA-N -1 0 535.478 5.507 1 10 KKCFRM O=C(NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000049722927 562672711 /nfs/dbraw/zinc/67/27/11/562672711.db2.gz GFVLNOGBGOOLFJ-UHFFFAOYSA-N -1 0 617.967 7.014 1 10 KKCFRM COc1c(N2CCN(CN3c4ccc(C)cc4C(N=NC(=O)c4ccncc4)C3=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049776375 562679413 /nfs/dbraw/zinc/67/94/13/562679413.db2.gz KCPSZXZMUFUNQT-LHTLLVTESA-N -1 0 667.698 5.638 1 10 KKCFRM CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1-c1oc2c(CC=C(C)C)c([O-])cc(O)c2c(=O)c1O ZINC000072176259 562731539 /nfs/dbraw/zinc/73/15/39/562731539.db2.gz MQNQGTVUMGNSEG-VCHYOVAHSA-N -1 0 506.595 6.732 1 10 KKCFRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c3nc3ccccc3c4Nc3ccc(S(N)(=O)=O)cc3)cc2)n1 ZINC000082181710 562741934 /nfs/dbraw/zinc/74/19/34/562741934.db2.gz WLWWWHBOFNEXAG-UHFFFAOYSA-N -1 0 653.746 5.239 1 10 KKCFRM 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QJIWXKXZQDLDID-LIDRNJBQSA-N -1 0 542.082 6.327 1 10 KKCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2)SC1=S ZINC000095584495 562773239 /nfs/dbraw/zinc/77/32/39/562773239.db2.gz AZPCDVMDPGKBMG-JSAHSJOBSA-N -1 0 521.664 5.982 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(Cl)c2)SC1=S ZINC000095584431 562773248 /nfs/dbraw/zinc/77/32/48/562773248.db2.gz RTVIGHYKZTWBCG-SNLBAAEXSA-N -1 0 542.082 6.327 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc3ccccc3c2)SC1=S ZINC000095584587 562773295 /nfs/dbraw/zinc/77/32/95/562773295.db2.gz URBABACZSFVDAY-PZFLRHLPSA-N -1 0 557.697 6.827 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000095584749 562773352 /nfs/dbraw/zinc/77/33/52/562773352.db2.gz YGQRWIDWIWIGOD-WQRHYEAKSA-N -1 0 519.526 5.278 1 10 KKCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Cl)ccc3nc2Cl)SC1=S ZINC000096926882 562802366 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/nfs/dbraw/zinc/77/24/62/562772462.db2.gz MZNDAXZGMLGFGS-SBOKGTIGSA-N -1 0 576.527 6.980 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000095582498 562772610 /nfs/dbraw/zinc/77/26/10/562772610.db2.gz WZYIZAPYJANORW-WQRHYEAKSA-N -1 0 530.425 5.021 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584232 562773218 /nfs/dbraw/zinc/77/32/18/562773218.db2.gz ZBOROCSIPIZJJD-MSTPFNHUSA-N -1 0 528.055 5.937 1 10 KKCFRM Cc1nc2cnccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)CC1 ZINC000100036340 562806286 /nfs/dbraw/zinc/80/62/86/562806286.db2.gz AYEAMZDTWLXZIJ-BAIDCSHMSA-N -1 0 600.679 6.929 1 10 KKCFRM O=C(c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(OC(F)(F)F)cc1 ZINC000101066475 562808999 /nfs/dbraw/zinc/80/89/99/562808999.db2.gz HLKQJNWJOHDCQC-UHFFFAOYSA-N -1 0 509.267 6.156 1 10 KKCFRM O=C1C(=C([O-])Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000101065989 562809001 /nfs/dbraw/zinc/80/90/01/562809001.db2.gz NTVKGTRRGJUUNH-UHFFFAOYSA-N -1 0 508.188 6.650 1 10 KKCFRM Cc1cc(/C=C2\SC(=S)N(Cc3ccc(C(C)(C)C)cc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000103243398 562819690 /nfs/dbraw/zinc/81/96/90/562819690.db2.gz FMWUOBWYFWTPLM-CFRMEGHHSA-N -1 0 520.676 6.197 1 10 KKCFRM CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccncc2)cc1 ZINC000113624957 562826659 /nfs/dbraw/zinc/82/66/59/562826659.db2.gz SAOHOXWCOCZCPH-UHFFFAOYSA-N -1 0 538.025 6.019 1 10 KKCFRM Cc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)CC1 ZINC000150352838 562843276 /nfs/dbraw/zinc/84/32/76/562843276.db2.gz FROHEVJYJIHNRH-DTTHWBISSA-N -1 0 667.748 5.693 1 10 KKCFRM CCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 ZINC000150352902 562843281 /nfs/dbraw/zinc/84/32/81/562843281.db2.gz DDVYQXBOBMFAKP-LHKVBINJSA-N -1 0 712.785 6.416 1 10 KKCFRM COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)cc(I)c2[O-])N3)cc1 ZINC000150582271 562845536 /nfs/dbraw/zinc/84/55/36/562845536.db2.gz CBVVHKLQTKLHEO-XWDCEDKXSA-N -1 0 797.053 7.334 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc(O)c(Cl)c3[O-])NC1=O)O2 ZINC000150582190 562845549 /nfs/dbraw/zinc/84/55/49/562845549.db2.gz HBJGTQYHMVWZCN-DBLACVQGSA-N -1 0 691.575 7.080 1 10 KKCFRM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)ccc3O)NC1=O)O2 ZINC000150582767 562845564 /nfs/dbraw/zinc/84/55/64/562845564.db2.gz ISFQKNOYBDCWCD-WOGQQFDQSA-N -1 0 659.121 6.860 1 10 KKCFRM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCCOc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000150594848 562846559 /nfs/dbraw/zinc/84/65/59/562846559.db2.gz XTMTYXNBYYKMPE-MNBJERMJSA-N -1 0 644.127 8.439 1 10 KKCFRM Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CCC(C)CC5)cc4F)c3c2)c(F)c1 ZINC000214010468 562877266 /nfs/dbraw/zinc/87/72/66/562877266.db2.gz LDKVRWYJUDBEJB-SXOMAYOGSA-N -1 0 588.699 7.240 1 10 KKCFRM Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)[O-])n(Cc4ccc(N5CC(F)(F)C5)cc4F)c3c2)nc1 ZINC000226012958 562880805 /nfs/dbraw/zinc/88/08/05/562880805.db2.gz ABNUCQPOXILHIG-RPBOFIJWSA-N -1 0 564.608 6.320 1 10 KKCFRM COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccc(Br)cc4)C(=O)[N-]S(=O)(=O)c4ccccc4)C3=O)cc2)cc1 ZINC000299861550 562893361 /nfs/dbraw/zinc/89/33/61/562893361.db2.gz ILOVQOYZWXOETN-KFTIAJENSA-N -1 0 721.676 6.220 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000299868584 562895129 /nfs/dbraw/zinc/89/51/29/562895129.db2.gz RWEIEFDBEOCZKL-MNRBYUMSSA-N -1 0 668.778 6.061 1 10 KKCFRM O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S ZINC000299868959 562895241 /nfs/dbraw/zinc/89/52/41/562895241.db2.gz SUZSSGSBCPFCBQ-ZNBSHBAVSA-N -1 0 664.186 6.233 1 10 KKCFRM O=C1[N-]C(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1 ZINC000653775546 562911948 /nfs/dbraw/zinc/91/19/48/562911948.db2.gz SEXZWIRWQHDHFL-UHFFFAOYSA-N -1 0 651.763 6.468 1 10 KKCFRM COc1cc([C@H]2S[C@H](C)C(=O)N2c2ccc(-c3csc([N-]S(=O)(=O)c4ccc(Cl)c(OC)c4)n3)cc2)ccc1O ZINC000005579644 561696949 /nfs/dbraw/zinc/69/69/49/561696949.db2.gz LKZUQZYDTLIUHD-PVPMGCCUSA-N -1 0 618.158 6.154 1 10 KKCFRM CN(CCOc1ccc(C[C@H](Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358066 561710040 /nfs/dbraw/zinc/71/00/40/561710040.db2.gz NGWWWQAVVIAEKL-MHZLTWQESA-N -1 0 561.594 5.226 1 10 KKCFRM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc1)O2 ZINC000012358060 561710072 /nfs/dbraw/zinc/71/00/72/561710072.db2.gz OUOHCCLYSSBSLR-NWWLCHBLSA-N -1 0 579.693 6.819 1 10 KKCFRM COc1ccccc1C(=O)c1ccccc1N[C@@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)[O-] ZINC000012358099 561710111 /nfs/dbraw/zinc/71/01/11/561710111.db2.gz IKODPYRAGXSFPD-NDEPHWFRSA-N -1 0 565.626 5.690 1 10 KKCFRM Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358092 561710150 /nfs/dbraw/zinc/71/01/50/561710150.db2.gz BCIXVEZFKFKQET-PMERELPUSA-N -1 0 584.742 5.164 1 10 KKCFRM COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782263 561729601 /nfs/dbraw/zinc/72/96/01/561729601.db2.gz CSGBUPMOXQMQDL-PMERELPUSA-N -1 0 509.602 6.046 1 10 KKCFRM COc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)nc1OC ZINC000013782279 561729688 /nfs/dbraw/zinc/72/96/88/561729688.db2.gz ZITBOXNPNGNNFQ-SANMLTNESA-N -1 0 512.562 5.017 1 10 KKCFRM CC(C)=CCc1c2c(c(=O)c3c([O-])c([C@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc1-3)C=CC(C)(C)O2 ZINC000015273919 561752891 /nfs/dbraw/zinc/75/28/91/561752891.db2.gz DERDWEPJRWPHBV-JOCHJYFZSA-N -1 0 520.578 5.975 1 10 KKCFRM COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(C[NH+]3CCC(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)CC3)c1O2 ZINC000027077182 561834349 /nfs/dbraw/zinc/83/43/49/561834349.db2.gz ZOSLKGILICGSGV-BUVJYCSZSA-N -1 0 638.758 5.599 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccnc2)C(=O)[O-])cc1 ZINC000027553716 561868788 /nfs/dbraw/zinc/86/87/88/561868788.db2.gz GJDHFKPKXFOMGL-SSEXGKCCSA-N -1 0 547.611 6.005 1 10 KKCFRM O=C([O-])CCCCCCCCCCCNC(=O)Cc1c2ccccc2n2c1-c1cc3ccccc3n1CC2 ZINC000027647519 561876116 /nfs/dbraw/zinc/87/61/16/561876116.db2.gz PHEWBNPRAIFZAP-UHFFFAOYSA-N -1 0 513.682 6.921 1 10 KKCFRM CC[C@@H](Oc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1)c1ccccc1 ZINC000028344740 561914600 /nfs/dbraw/zinc/91/46/00/561914600.db2.gz CMJYKZXPTDZKBJ-GXHWNICQSA-N -1 0 533.671 6.124 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)[C@@H](C)C[C@H](C)C(=O)[O-])Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704589 561948776 /nfs/dbraw/zinc/94/87/76/561948776.db2.gz CNKPKUMRIWFFOS-DRVYDUGISA-N -1 0 673.810 7.389 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(OC(F)F)c(C(=O)[O-])c1 ZINC000028707685 561950035 /nfs/dbraw/zinc/95/00/35/561950035.db2.gz QABXRCXETWCTJT-UHFFFAOYSA-N -1 0 564.329 7.372 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(O)c(C(=O)[O-])c1 ZINC000028707671 561950083 /nfs/dbraw/zinc/95/00/83/561950083.db2.gz YQECICLGCWULIE-UHFFFAOYSA-N -1 0 514.322 6.476 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707741 561950112 /nfs/dbraw/zinc/95/01/12/561950112.db2.gz AWMLNTVUSMLGPO-UHFFFAOYSA-N -1 0 530.393 7.785 1 10 KKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(C(=O)[O-])cc(N2CCCS2(=O)=O)c1 ZINC000028819054 561965475 /nfs/dbraw/zinc/96/54/75/561965475.db2.gz ZLTVZRPANFTWRK-UHFFFAOYSA-N -1 0 537.037 5.923 1 10 KKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(Cl)cc(C(=O)[O-])c1 ZINC000028819007 561965500 /nfs/dbraw/zinc/96/55/00/561965500.db2.gz FBSYAASHNHAVIU-UHFFFAOYSA-N -1 0 532.768 7.424 1 10 KKCFRM CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000040900608 562083549 /nfs/dbraw/zinc/08/35/49/562083549.db2.gz BGNONYLMNROXRD-CQRJSVNSSA-N -1 0 500.555 5.318 1 10 KKCFRM O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2O)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000044387754 562656199 /nfs/dbraw/zinc/65/61/99/562656199.db2.gz HFUNWZRIPRAKGO-WZUFQYTHSA-N -1 0 555.191 6.047 1 10 KKCFRM O=c1cc(CSc2nnc(-c3ccncc3)o2)[n-]n1-c1c2ccccc2nc2c(Cl)cc(Cl)cc21 ZINC000049793729 562685130 /nfs/dbraw/zinc/68/51/30/562685130.db2.gz YAEISYIXFWDCOF-UHFFFAOYSA-N -1 0 521.389 6.025 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccncc2)C(=O)[O-])cc1 ZINC000049799758 562685414 /nfs/dbraw/zinc/68/54/14/562685414.db2.gz PDJBKTJBLWHPMV-SSEXGKCCSA-N -1 0 547.611 6.005 1 10 KKCFRM CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)cc(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049802543 562685796 /nfs/dbraw/zinc/68/57/96/562685796.db2.gz DNJGQNQXJCHPIQ-HXUWFJFHSA-N -1 0 625.807 8.660 1 10 KKCFRM 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](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@]5(C)CC[C@]43C)[C@@H]2[C@H]1C ZINC000049850816 562688766 /nfs/dbraw/zinc/68/87/66/562688766.db2.gz QUBQEEJKZCRIRW-KYTQIEANSA-N -1 0 648.881 8.126 1 10 KKCFRM CCn1c2ccccc2c2c1ccc(C[NH+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC)c1[O-])c2[O-] ZINC000049853458 562688890 /nfs/dbraw/zinc/68/88/90/562688890.db2.gz OWKOZDNPHIDXJR-UHFFFAOYSA-N -1 0 554.694 7.951 1 10 KKCFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)[O-])cc1 ZINC000049902444 562693327 /nfs/dbraw/zinc/69/33/27/562693327.db2.gz WVGWSUASRKELLX-JGCGQSQUSA-N -1 0 576.649 6.103 1 10 KKCFRM Cc1ccc(C(=O)COc2ccc(C=C3SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)cc2)cc1 ZINC000084708607 562750235 /nfs/dbraw/zinc/75/02/35/562750235.db2.gz CJLBWJKAMUDMFZ-NAZSJVEXSA-N -1 0 517.628 5.154 1 10 KKCFRM Cc1nn(-c2ccccc2)c(Oc2ccccc2C)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000095559045 562762610 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[O-]c1cc(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000095606233 562781976 /nfs/dbraw/zinc/78/19/76/562781976.db2.gz RPYDIZPGFKWGSG-UHFFFAOYSA-N -1 0 547.477 5.622 1 10 KKCFRM CCn1c2ccccc2c2cc(/C=C3\SC(=S)N([C@H](Cc4ccc(O)cc4)C(=O)[O-])C3=O)ccc21 ZINC000096913735 562800360 /nfs/dbraw/zinc/80/03/60/562800360.db2.gz HVFNLWGWDVOLQD-AUAXKSBWSA-N -1 0 502.617 5.417 1 10 KKCFRM CCN(C(=O)c1cccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c1)c1ccccc1 ZINC000096914535 562800778 /nfs/dbraw/zinc/80/07/78/562800778.db2.gz OZKBJEZWKAGLAL-OXONHODOSA-N -1 0 516.644 5.250 1 10 KKCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000096923605 562802149 /nfs/dbraw/zinc/80/21/49/562802149.db2.gz OUWMJBNJNYWPCU-OKIKLVOASA-N -1 0 530.454 6.683 1 10 KKCFRM Cc1ccc(COc2ccc3nc(Cl)c(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)[O-])C4=O)cc3c2)cc1 ZINC000096926880 562802361 /nfs/dbraw/zinc/80/23/61/562802361.db2.gz RNOYZFMGUPQEFR-QCOJXGBLSA-N -1 0 575.111 6.673 1 10 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591.748 8.001 1 10 KKCFRM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)c(C)c(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793921 562685283 /nfs/dbraw/zinc/68/52/83/562685283.db2.gz MYQQGYNRKVLQJF-FQEVSTJZSA-N -1 0 639.834 8.968 1 10 KKCFRM COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1 ZINC000064527528 562707024 /nfs/dbraw/zinc/70/70/24/562707024.db2.gz RAEULTGECABMIB-NDENLUEZSA-N -1 0 514.431 5.460 1 10 KKCFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1CN1CCCc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000072122669 562724570 /nfs/dbraw/zinc/72/45/70/562724570.db2.gz MDWPYUWASIRBKU-UHFFFAOYSA-N -1 0 632.639 7.384 1 10 KKCFRM Cc1ccc(CCC(=O)Oc2cc(=O)c3c([O-])c(OC(=O)CCc4ccc(C)cc4)c(-c4ccc(O)c(O)c4)oc-3c2)cc1 ZINC000072173434 562730952 /nfs/dbraw/zinc/73/09/52/562730952.db2.gz WYHNMCIWGBLTON-UHFFFAOYSA-N -1 0 594.616 6.270 1 10 KKCFRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc43)cc2)n1 ZINC000082178824 562741826 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