smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)[O-])c4)ccc2O3)cc2c1c(C)cn2C1CC1 ZINC000113538717 1069722702 /nfs/dbraw/zinc/72/27/02/1069722702.db2.gz WDBNGXLHMZSUEI-UHFFFAOYSA-N -1 0 565.626 5.694 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2Br)cc1 ZINC000409130230 1069781658 /nfs/dbraw/zinc/78/16/58/1069781658.db2.gz KVUPVSHDIRUPIA-HZHRSRAPSA-N -1 0 631.342 7.158 40 0 KKABRM O=C([O-])CN(CCOc1ccc(Cl)cc1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1c(Cl)cccc1Cl ZINC000585267516 1069816454 /nfs/dbraw/zinc/81/64/54/1069816454.db2.gz PAHYKZGWFIKEQD-UHFFFAOYSA-N -1 0 625.940 6.196 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)S2)cc1 ZINC000408772739 1069884693 /nfs/dbraw/zinc/88/46/93/1069884693.db2.gz HQMOBTXMCVJHJB-GCPBHNERSA-N -1 0 573.896 6.542 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408787131 1069923750 /nfs/dbraw/zinc/92/37/50/1069923750.db2.gz RYUJUSWXSAFDAG-SCRHHBKZSA-N -1 0 586.451 5.730 40 0 KKABRM CC1(C)CC(=O)[C@@H]([C@H](c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)[C@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H](O)C1 ZINC000408819289 1069979652 /nfs/dbraw/zinc/97/96/52/1069979652.db2.gz RDYGPFKALAAEAM-QRYOFXTESA-N -1 0 517.018 5.114 40 0 KKABRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C(=O)[O-])cc4)c(=O)n32)c1 ZINC000408826559 1070004174 /nfs/dbraw/zinc/00/41/74/1070004174.db2.gz HEIKJSWYOOKOPT-GONGWJOBSA-N -1 0 631.710 5.160 40 0 KKABRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1 ZINC000408832458 1070023759 /nfs/dbraw/zinc/02/37/59/1070023759.db2.gz WWJMZUUWHYIMFS-PKYOQBLNSA-N -1 0 610.091 5.794 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000408839521 1070041016 /nfs/dbraw/zinc/04/10/16/1070041016.db2.gz AHENGMCCAAGWEF-HTNWYMAZSA-N -1 0 675.763 5.558 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408841157 1070044150 /nfs/dbraw/zinc/04/41/50/1070044150.db2.gz JHIGSXLVDVBZDX-FQWZWQHVSA-N -1 0 629.065 5.686 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408853806 1070071402 /nfs/dbraw/zinc/07/14/02/1070071402.db2.gz SJERZHDAGMHFOX-SUAMDDGLSA-N -1 0 607.084 5.197 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000408875620 1070108154 /nfs/dbraw/zinc/10/81/54/1070108154.db2.gz KSXMHLKEILAOOC-UUYOSTAYSA-N -1 0 585.407 5.540 40 0 KKABRM O=C([O-])Cc1sc(Nc2ccc(I)cc2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000408890923 1070134033 /nfs/dbraw/zinc/13/40/33/1070134033.db2.gz ILPGBWCLWNDJDT-UHFFFAOYSA-N -1 0 528.371 6.578 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000408996055 1070364981 /nfs/dbraw/zinc/36/49/81/1070364981.db2.gz NVIAUWNPLPUUJT-VVNKCDPRSA-N -1 0 657.926 5.181 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408993196 1070368176 /nfs/dbraw/zinc/36/81/76/1070368176.db2.gz CQFORMSKFQLAQM-KMCFWPMWSA-N -1 0 653.156 6.671 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408994133 1070369728 /nfs/dbraw/zinc/36/97/28/1070369728.db2.gz GJSVJDBBTVUQQO-KOBOZNMDSA-N -1 0 608.672 5.227 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408998436 1070372932 /nfs/dbraw/zinc/37/29/32/1070372932.db2.gz ULMMCBSFIGQQSX-KMCFWPMWSA-N -1 0 650.709 5.219 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999046 1070373921 /nfs/dbraw/zinc/37/39/21/1070373921.db2.gz JVEBDQKQVLOWOP-LKWZWFHSSA-N -1 0 637.983 6.181 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C\c3ccc(OCC(=O)[O-])c(Br)c3)sc2=N1 ZINC000409021646 1070398380 /nfs/dbraw/zinc/39/83/80/1070398380.db2.gz RRBGXYHVNSMQHC-NAIWQIQESA-N -1 0 646.563 5.223 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409023766 1070401645 /nfs/dbraw/zinc/40/16/45/1070401645.db2.gz PBPHSOAJSXGRJP-MFCBUNOESA-N -1 0 744.991 5.342 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)sc2=N1 ZINC000409030844 1070414593 /nfs/dbraw/zinc/41/45/93/1070414593.db2.gz FRNVCIRWWBPPFI-UAMLYEQYSA-N -1 0 691.600 5.627 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000409033266 1070422428 /nfs/dbraw/zinc/42/24/28/1070422428.db2.gz KNLXIIWUJPWWKJ-FQKMCRJQSA-N -1 0 685.980 5.961 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039714 1070432083 /nfs/dbraw/zinc/43/20/83/1070432083.db2.gz XGXOMACIZDUUQU-PGUFECHJSA-N -1 0 938.531 5.235 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)sc2=N1 ZINC000409039941 1070436293 /nfs/dbraw/zinc/43/62/93/1070436293.db2.gz ROKBBRIOYNFKNF-QTTRZTASSA-N -1 0 651.535 5.308 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)cc2Cl)cc1 ZINC000409050900 1070466022 /nfs/dbraw/zinc/46/60/22/1070466022.db2.gz COWCBYKDUDXRBF-HAHDFKILSA-N -1 0 509.967 5.733 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409050348 1070464409 /nfs/dbraw/zinc/46/44/09/1070464409.db2.gz UWHXLGFBUOXVMG-PGUFECHJSA-N -1 0 755.629 5.333 40 0 KKABRM CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409056512 1070469391 /nfs/dbraw/zinc/46/93/91/1070469391.db2.gz GUYVIMADGSWVNT-QFEZKATASA-N -1 0 653.551 5.835 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000409102311 1070534842 /nfs/dbraw/zinc/53/48/42/1070534842.db2.gz RTQHFKVIPDXZDU-CIAFOILYSA-N -1 0 526.954 5.372 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2I)cc1 ZINC000409111911 1070537832 /nfs/dbraw/zinc/53/78/32/1070537832.db2.gz DEXRGMZAOMLCEZ-RGVLZGJSSA-N -1 0 574.758 5.319 40 0 KKABRM CCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000409233928 1070659977 /nfs/dbraw/zinc/65/99/77/1070659977.db2.gz URPQBRSWYQZXJL-WOJGMQOQSA-N -1 0 506.374 5.181 40 0 KKABRM COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000408878058 1070802724 /nfs/dbraw/zinc/80/27/24/1070802724.db2.gz WAKWFXYUUOPKEE-KSEXSDGBSA-N -1 0 742.466 6.279 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 ZINC000409388278 1070910557 /nfs/dbraw/zinc/91/05/57/1070910557.db2.gz VFYNINXLCQCDDH-WOJBJXKFSA-N -1 0 581.202 5.230 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c(C)c1 ZINC000409410842 1070920647 /nfs/dbraw/zinc/92/06/47/1070920647.db2.gz RAMMNRVJPGDRHW-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)ccc1Cl ZINC000409411348 1070921146 /nfs/dbraw/zinc/92/11/46/1070921146.db2.gz GRHORYAVWXYIRD-UHFFFAOYSA-N -1 0 606.125 6.656 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Br)c3)[C@@H](C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)C[C@H]21 ZINC000585263176 1070987744 /nfs/dbraw/zinc/98/77/44/1070987744.db2.gz CAJKHPLMBBCRGI-RCZLLDMCSA-N -1 0 647.393 7.345 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2cccc(Cl)c2)O3)cc1 ZINC000585266336 1070989050 /nfs/dbraw/zinc/98/90/50/1070989050.db2.gz OXNUTSQLTQGLDC-SSEXGKCCSA-N -1 0 506.042 6.301 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266362 1070989754 /nfs/dbraw/zinc/98/97/54/1070989754.db2.gz SVYOGMRDTZLSIP-AREMUKBSSA-N -1 0 552.376 6.676 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1cccc(Cl)c1 ZINC000585266412 1070990359 /nfs/dbraw/zinc/99/03/59/1070990359.db2.gz AOOMGNGLMAFUNC-UHFFFAOYSA-N -1 0 541.051 5.053 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266384 1070990442 /nfs/dbraw/zinc/99/04/42/1070990442.db2.gz VWEHUVKMEDIJOA-AREMUKBSSA-N -1 0 535.921 6.161 40 0 KKABRM COc1cccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CC(=O)[O-])Cc2ccccc2)c1 ZINC000585266435 1070991132 /nfs/dbraw/zinc/99/11/32/1070991132.db2.gz BODQKDCAOUGLQU-UHFFFAOYSA-N -1 0 578.713 5.457 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(-c3ccccc3)ccc2OCC(=O)[O-])cc1-c1cccc(F)c1 ZINC000585264861 1070993175 /nfs/dbraw/zinc/99/31/75/1070993175.db2.gz RHGKQUPVQZWJNI-UHFFFAOYSA-N -1 0 508.549 6.544 40 0 KKABRM COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)[O-])c(CCc4cc(Cl)cc(Cl)c4)n3)C[C@H]21 ZINC000585266164 1070991798 /nfs/dbraw/zinc/99/17/98/1070991798.db2.gz UPAQBDVXBXIFDR-HFZDXXHNSA-N -1 0 583.516 5.335 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CC2CCCC2)n1 ZINC000585265746 1070994912 /nfs/dbraw/zinc/99/49/12/1070994912.db2.gz RWDPBODWKMHALW-UHFFFAOYSA-N -1 0 534.726 5.304 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1cnc(N2CCc3ccccc3C2)nc1Cc1cccc(Cl)c1 ZINC000585265861 1070994948 /nfs/dbraw/zinc/99/49/48/1070994948.db2.gz WIISCMPCJAAPNY-UHFFFAOYSA-N -1 0 597.922 5.165 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585265749 1070995057 /nfs/dbraw/zinc/99/50/57/1070995057.db2.gz SBGBZVBMSLVHHB-UHFFFAOYSA-N -1 0 611.551 5.940 40 0 KKABRM CC(C)(C)c1ccc(OC[C@@H]2O[C@@H]3c4cc(Oc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)[O-])cc1 ZINC000585265244 1070998276 /nfs/dbraw/zinc/99/82/76/1070998276.db2.gz ZRQGKVVGKITSBP-FUCIELGGSA-N -1 0 516.634 7.173 40 0 KKABRM CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000585265652 1070995653 /nfs/dbraw/zinc/99/56/53/1070995653.db2.gz NOLBUKAIQIENSZ-UHFFFAOYSA-N -1 0 534.726 5.304 40 0 KKABRM Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000585265352 1070996937 /nfs/dbraw/zinc/99/69/37/1070996937.db2.gz JOEKROIOWMMMKM-UHFFFAOYSA-N -1 0 542.661 5.155 40 0 KKABRM CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000585265294 1070996960 /nfs/dbraw/zinc/99/69/60/1070996960.db2.gz HJJFYPPWFWYOQB-UHFFFAOYSA-N -1 0 530.650 5.019 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2COc2ccc(Cl)cc2)cc1 ZINC000585265307 1070997025 /nfs/dbraw/zinc/99/70/25/1070997025.db2.gz IJPCAUFDJPCNCR-UHFFFAOYSA-N -1 0 619.187 6.410 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccccc1Cl)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585265373 1070997581 /nfs/dbraw/zinc/99/75/81/1070997581.db2.gz KBGCFRRGYXOREW-UHFFFAOYSA-N -1 0 581.182 6.221 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)ccc2O1 ZINC000585266760 1071000126 /nfs/dbraw/zinc/00/01/26/1071000126.db2.gz GYYHIDJJJLOOKB-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCc1ccccc1)CC(=O)[O-] ZINC000585266591 1071003644 /nfs/dbraw/zinc/00/36/44/1071003644.db2.gz IFJUUYXAKBWZJZ-WJOKGBTCSA-N -1 0 583.132 6.335 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000585266870 1071001246 /nfs/dbraw/zinc/00/12/46/1071001246.db2.gz SJAPDYFKPDMQAH-NDEPHWFRSA-N -1 0 595.552 6.337 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000585266666 1071001446 /nfs/dbraw/zinc/00/14/46/1071001446.db2.gz GBYJJFVLWHRNRN-HKBQPEDESA-N -1 0 520.069 6.736 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266290 1071003683 /nfs/dbraw/zinc/00/36/83/1071003683.db2.gz HAUOHBALTSNBBJ-AREMUKBSSA-N -1 0 517.931 6.022 40 0 KKABRM CC(C)CN(CC(=O)[O-])C(=O)c1cnc(N2CCC[C@H]2Cc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585266471 1071002659 /nfs/dbraw/zinc/00/26/59/1071002659.db2.gz CXZSXKLBIKONHS-VWLOTQADSA-N -1 0 535.088 5.310 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585266475 1071002677 /nfs/dbraw/zinc/00/26/77/1071002677.db2.gz CZMGDERXYQMVFW-MHZLTWQESA-N -1 0 566.403 7.066 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCOc1ccccc1)CC(=O)[O-] ZINC000585266516 1071002858 /nfs/dbraw/zinc/00/28/58/1071002858.db2.gz BLELRYQUKYUCLI-WJOKGBTCSA-N -1 0 599.131 6.171 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585266313 1071003914 /nfs/dbraw/zinc/00/39/14/1071003914.db2.gz LMOWOJWYGDVXKV-AREMUKBSSA-N -1 0 562.382 6.131 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(CCc3ccc(OCC(C)C)cc3)n2)CC1 ZINC000585266150 1071004375 /nfs/dbraw/zinc/00/43/75/1071004375.db2.gz RUMBQYDNHXOQOM-UHFFFAOYSA-N -1 0 636.793 6.149 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(CCc3ccc(F)cc3)n2)CC1 ZINC000585266147 1071004394 /nfs/dbraw/zinc/00/43/94/1071004394.db2.gz RCVZOUGCUFTWIX-UHFFFAOYSA-N -1 0 582.676 5.253 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(F)c4)ccc3O2)cc1 ZINC000585267789 1071004926 /nfs/dbraw/zinc/00/49/26/1071004926.db2.gz RHYAEFQKYQAMTD-HKBQPEDESA-N -1 0 503.614 6.177 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267829 1071005349 /nfs/dbraw/zinc/00/53/49/1071005349.db2.gz ZARSTRJHOPNOEV-PMERELPUSA-N -1 0 506.042 6.301 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585267850 1071005682 /nfs/dbraw/zinc/00/56/82/1071005682.db2.gz ZNLFYXJLTMOXTG-SSEXGKCCSA-N -1 0 539.594 6.882 40 0 KKABRM 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KKABRM COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)N(CCc4ccccc4)CC(=O)[O-])c(CCc4ccccc4)n3)C[C@H]21 ZINC000585267462 1071009408 /nfs/dbraw/zinc/00/94/08/1071009408.db2.gz NJFXWICTKALMFZ-FHPVIJFVSA-N -1 0 675.830 5.100 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267718 1071007209 /nfs/dbraw/zinc/00/72/09/1071007209.db2.gz WBJJKOVNHCRUKY-MUUNZHRXSA-N -1 0 512.433 6.089 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585267761 1071007576 /nfs/dbraw/zinc/00/75/76/1071007576.db2.gz QSAMSFNDMJYLEV-WJOKGBTCSA-N -1 0 520.069 6.691 40 0 KKABRM COc1ccccc1CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)(C)C)cc1)O2 ZINC000585267762 1071007670 /nfs/dbraw/zinc/00/76/70/1071007670.db2.gz QSOZMVIPMHGQFI-JGCGQSQUSA-N -1 0 515.650 6.046 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267522 1071008092 /nfs/dbraw/zinc/00/80/92/1071008092.db2.gz 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6.156 40 0 KKABRM CC(C)CCN(CC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccc(C(C)(C)C)cc1 ZINC000585268289 1071015157 /nfs/dbraw/zinc/01/51/57/1071015157.db2.gz YZUITDVMLAXSJU-UHFFFAOYSA-N -1 0 584.805 6.591 40 0 KKABRM O=C([O-])CCN(CCCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccccc1 ZINC000585268206 1071015236 /nfs/dbraw/zinc/01/52/36/1071015236.db2.gz XJOPDBMIMVRCHV-UHFFFAOYSA-N -1 0 590.768 6.271 40 0 KKABRM CC(C)(C)c1ccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CCCc2ccccc2)CC(=O)[O-])cc1 ZINC000585268223 1071015288 /nfs/dbraw/zinc/01/52/88/1071015288.db2.gz XRZHUMKVZSGCTL-UHFFFAOYSA-N -1 0 590.768 6.282 40 0 KKABRM CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585268229 1071015303 /nfs/dbraw/zinc/01/53/03/1071015303.db2.gz YBFQEQUAZYVMLJ-GDLZYMKVSA-N -1 0 525.567 6.321 40 0 KKABRM COc1ccccc1CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 ZINC000585268306 1071015492 /nfs/dbraw/zinc/01/54/92/1071015492.db2.gz ZBFCSWGHGKKJSZ-HKBQPEDESA-N 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CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409009081 1071697269 /nfs/dbraw/zinc/69/72/69/1071697269.db2.gz VFCOLDRRRWHKMX-OVVQPSECSA-N -1 0 727.577 5.352 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)c1 ZINC000408766565 1071719852 /nfs/dbraw/zinc/71/98/52/1071719852.db2.gz CZHUAZYSCZQNLR-PKYOQBLNSA-N -1 0 626.090 5.494 40 0 KKABRM COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000409021623 1071722776 /nfs/dbraw/zinc/72/27/76/1071722776.db2.gz QTBMGVLVZHEQNO-XSTKMXAKSA-N -1 0 784.625 5.094 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1 ZINC000409034485 1071760822 /nfs/dbraw/zinc/76/08/22/1071760822.db2.gz NXXVNUZHDIMTGX-QPJBPQEWSA-N -1 0 607.084 5.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034353 1071761684 /nfs/dbraw/zinc/76/16/84/1071761684.db2.gz NIXIKASIIJDPIA-ZJTZAHLKSA-N -1 0 637.110 5.206 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Br)c3[O-])sc2=N1 ZINC000409034154 1071763004 /nfs/dbraw/zinc/76/30/04/1071763004.db2.gz GZDSZAYSYKHPJS-BJJGPXNVSA-N -1 0 670.807 5.471 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000409037892 1071818261 /nfs/dbraw/zinc/81/82/61/1071818261.db2.gz UOXYDWFNJOVNKN-ITNPZBTBSA-N -1 0 647.149 5.518 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037488 1071822292 /nfs/dbraw/zinc/82/22/92/1071822292.db2.gz CRZUFRWSKNRIFF-ZJTZAHLKSA-N -1 0 637.110 5.206 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c(Br)c3)sc2=N1 ZINC000409046028 1071837243 /nfs/dbraw/zinc/83/72/43/1071837243.db2.gz QXSDBICCQDVIEC-JGZDWKDESA-N -1 0 670.807 5.471 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408786022 1071854423 /nfs/dbraw/zinc/85/44/23/1071854423.db2.gz FCOQQKJUKNRGHR-SCRHHBKZSA-N -1 0 539.451 5.888 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409043641 1071857197 /nfs/dbraw/zinc/85/71/97/1071857197.db2.gz SNLYJZSLVUHEKE-YOKWNPFVSA-N -1 0 628.342 5.182 40 0 KKABRM CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409042160 1071872839 /nfs/dbraw/zinc/87/28/39/1071872839.db2.gz BQGBUFCVZPIVIY-YNMQQHPQSA-N -1 0 677.573 5.237 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Cl)c3[O-])sc2=N1 ZINC000409040856 1071886378 /nfs/dbraw/zinc/88/63/78/1071886378.db2.gz YWJBIOYNEUVATG-IOKRJLGCSA-N -1 0 670.807 5.471 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1 ZINC000409039202 1071899648 /nfs/dbraw/zinc/89/96/48/1071899648.db2.gz WPLGOJFFHANMQC-QPJBPQEWSA-N -1 0 651.535 5.308 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1 ZINC000409039205 1071900275 /nfs/dbraw/zinc/90/02/75/1071900275.db2.gz WPLGOJFFHANMQC-QTTRZTASSA-N -1 0 651.535 5.308 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1 ZINC000409038367 1071908954 /nfs/dbraw/zinc/90/89/54/1071908954.db2.gz VBTBWWQZHKJHNJ-UAMLYEQYSA-N -1 0 691.600 5.625 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000409047364 1071910800 /nfs/dbraw/zinc/91/08/00/1071910800.db2.gz UEKKJUVYDBYBJL-CRCYZHLCSA-N -1 0 641.529 5.852 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Cl)c3[O-])sc2=N1 ZINC000409050777 1071955711 /nfs/dbraw/zinc/95/57/11/1071955711.db2.gz ZPXZMGCJKCLZEF-BJJGPXNVSA-N -1 0 626.356 5.362 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409049247 1071966877 /nfs/dbraw/zinc/96/68/77/1071966877.db2.gz YNJJWXSMNDSEPP-BXMULHQWSA-N -1 0 847.522 6.238 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409077609 1072152702 /nfs/dbraw/zinc/15/27/02/1072152702.db2.gz FPCBRBVZSLJVDN-CVXNTFFOSA-N -1 0 786.495 6.008 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409077606 1072152803 /nfs/dbraw/zinc/15/28/03/1072152803.db2.gz FPCBRBVZSLJVDN-CDWRSTBESA-N -1 0 786.495 6.008 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409096619 1072232828 /nfs/dbraw/zinc/23/28/28/1072232828.db2.gz KNDZNOGVEACYTG-ZKZBLMLZSA-N -1 0 596.536 5.278 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)C2=O)cc1 ZINC000409096354 1072234287 /nfs/dbraw/zinc/23/42/87/1072234287.db2.gz JVKXBROYQOWBMM-WGOQTCKBSA-N -1 0 576.627 5.436 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409088289 1072299452 /nfs/dbraw/zinc/29/94/52/1072299452.db2.gz WPIZROMQGDJTBG-YXDQGSNCSA-N -1 0 657.926 5.181 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000409101073 1072317265 /nfs/dbraw/zinc/31/72/65/1072317265.db2.gz PIYKETWVNMTAJP-BUVRLJJBSA-N -1 0 562.600 5.046 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409099104 1072327859 /nfs/dbraw/zinc/32/78/59/1072327859.db2.gz RZYRNNQEEXTQHT-SELCLYCASA-N -1 0 706.217 5.060 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409098359 1072331682 /nfs/dbraw/zinc/33/16/82/1072331682.db2.gz OMRPMDDPYOXQKN-ZKZBLMLZSA-N -1 0 640.987 5.387 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409104296 1072356473 /nfs/dbraw/zinc/35/64/73/1072356473.db2.gz CJWJUPAZKXCRPG-DTDQMKFYSA-N -1 0 635.742 5.532 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409104285 1072356512 /nfs/dbraw/zinc/35/65/12/1072356512.db2.gz CHCAWUAPKNOEHX-RJFKIUDMSA-N -1 0 685.438 5.496 40 0 KKABRM COc1ccc([C@@H]2N=C(SCc3ccc(C(=O)[O-])cc3)NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 ZINC000409332425 1072361266 /nfs/dbraw/zinc/36/12/66/1072361266.db2.gz FCVBAUCNHZSOLV-VWLOTQADSA-N -1 0 517.607 5.248 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409103386 1072361389 /nfs/dbraw/zinc/36/13/89/1072361389.db2.gz GTYOVOMDJTWXCX-ZVHZXABRSA-N -1 0 611.470 5.800 40 0 KKABRM CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409107746 1072412416 /nfs/dbraw/zinc/41/24/16/1072412416.db2.gz SXAXQDBKHPPHBE-OCKHKDLRSA-N -1 0 562.338 6.637 40 0 KKABRM CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1C ZINC000409340711 1072463773 /nfs/dbraw/zinc/46/37/73/1072463773.db2.gz AKYTUUAXHQAMRS-IBGZPJMESA-N -1 0 550.468 5.068 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409124526 1072465909 /nfs/dbraw/zinc/46/59/09/1072465909.db2.gz KUOQXBGFGYVIGT-REZTVBANSA-N -1 0 608.237 5.697 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1cccc2ccccc21 ZINC000409137199 1072473085 /nfs/dbraw/zinc/47/30/85/1072473085.db2.gz UOLOTOORCIFWOG-UFFVCSGVSA-N -1 0 528.380 5.311 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)o1 ZINC000409339163 1072478627 /nfs/dbraw/zinc/47/86/27/1072478627.db2.gz FJPHKORJVPPWTD-ODLFYWEKSA-N -1 0 527.352 5.082 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1 ZINC000409337506 1072493419 /nfs/dbraw/zinc/49/34/19/1072493419.db2.gz VVTAVNWAMDQGGO-MRXNPFEDSA-N -1 0 721.555 6.092 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(Br)s1 ZINC000409132992 1072501615 /nfs/dbraw/zinc/50/16/15/1072501615.db2.gz PWPWADFOXYRPHZ-UHFFFAOYSA-N -1 0 542.285 5.419 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(Br)cc1 ZINC000409130762 1072512914 /nfs/dbraw/zinc/51/29/14/1072512914.db2.gz NDFIMRVCLWSIEO-RQZCQDPDSA-N -1 0 618.243 5.152 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000409130799 1072512990 /nfs/dbraw/zinc/51/29/90/1072512990.db2.gz WKJFUWYAGUQPQH-RQZCQDPDSA-N -1 0 526.792 5.201 40 0 KKABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl ZINC000409353586 1072520336 /nfs/dbraw/zinc/52/03/36/1072520336.db2.gz NVDQXWSLBWRYBU-HXUWFJFHSA-N -1 0 564.495 5.551 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc43)c(I)c2)C1=O ZINC000409128931 1072523266 /nfs/dbraw/zinc/52/32/66/1072523266.db2.gz SWUANLXHGQVYSA-RGVLZGJSSA-N -1 0 545.354 5.144 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409137477 1072574882 /nfs/dbraw/zinc/57/48/82/1072574882.db2.gz XPPCEIVYGQFIQD-OMCISZLKSA-N -1 0 547.210 5.464 40 0 KKABRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)ccc1Cl ZINC000409156574 1072593810 /nfs/dbraw/zinc/59/38/10/1072593810.db2.gz GLDFSLSJPYJIRL-QRVIBDJDSA-N -1 0 617.463 6.584 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000409155583 1072598431 /nfs/dbraw/zinc/59/84/31/1072598431.db2.gz QIBYHBBTUGHBEO-QYJHSCKRSA-N -1 0 634.710 5.681 40 0 KKABRM COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)ccc1Cl ZINC000409153456 1072611989 /nfs/dbraw/zinc/61/19/89/1072611989.db2.gz LCRMTIQVEHLTMH-JMIUGGIZSA-N -1 0 575.382 5.413 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409376061 1072623125 /nfs/dbraw/zinc/62/31/25/1072623125.db2.gz SYIMFGFSTAGPLQ-RTWAWAEBSA-N -1 0 678.332 5.970 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409376062 1072623180 /nfs/dbraw/zinc/62/31/80/1072623180.db2.gz SYIMFGFSTAGPLQ-SFTDATJTSA-N -1 0 678.332 5.970 40 0 KKABRM COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)ccc1Cl ZINC000409151463 1072624442 /nfs/dbraw/zinc/62/44/42/1072624442.db2.gz HBIZEGJEYXBTGF-NHDPSOOVSA-N -1 0 554.964 5.068 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409372358 1072646678 /nfs/dbraw/zinc/64/66/78/1072646678.db2.gz YVKIOALADRNMSL-WOJBJXKFSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Br)cc1 ZINC000409147738 1072647474 /nfs/dbraw/zinc/64/74/74/1072647474.db2.gz VSIVTWAJCYSKQG-CIAFOILYSA-N -1 0 609.336 7.105 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000409370507 1072653413 /nfs/dbraw/zinc/65/34/13/1072653413.db2.gz RWNMTMWAXNXVFW-VQTJNVASSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000409370505 1072653530 /nfs/dbraw/zinc/65/35/30/1072653530.db2.gz RWNMTMWAXNXVFW-PMACEKPBSA-N -1 0 536.751 5.121 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)cc1 ZINC000409368609 1072663642 /nfs/dbraw/zinc/66/36/42/1072663642.db2.gz DYWNILRSISQETA-UHFFFAOYSA-N -1 0 526.783 5.306 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c1 ZINC000409367901 1072667752 /nfs/dbraw/zinc/66/77/52/1072667752.db2.gz NNPCFZXMKBNINO-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM Cc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378802 1072672698 /nfs/dbraw/zinc/67/26/98/1072672698.db2.gz RRWLHQSFWLKBFE-SFTDATJTSA-N -1 0 583.437 5.507 40 0 KKABRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)cc2Cl)c1 ZINC000409378886 1072673588 /nfs/dbraw/zinc/67/35/88/1072673588.db2.gz TUJAJOKOBACIQM-VXKWHMMOSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2I)cc1 ZINC000409378411 1072676232 /nfs/dbraw/zinc/67/62/32/1072676232.db2.gz OXNXBIPTDJNKGC-CFRMEGHHSA-N -1 0 780.378 5.794 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc21 ZINC000409377921 1072677861 /nfs/dbraw/zinc/67/78/61/1072677861.db2.gz KOKSEFYLQGEBCU-RPWUZVMVSA-N -1 0 552.366 5.621 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000409161084 1072680459 /nfs/dbraw/zinc/68/04/59/1072680459.db2.gz WDMGHONQZCYVPO-NTNOMAAHSA-N -1 0 699.181 6.345 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409386463 1072686590 /nfs/dbraw/zinc/68/65/90/1072686590.db2.gz LRRDQUMUQLLKAW-WOJBJXKFSA-N -1 0 570.303 5.487 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386319 1072687563 /nfs/dbraw/zinc/68/75/63/1072687563.db2.gz PKUQBBLCTTUSBZ-MTJSOVHGSA-N -1 0 527.067 6.623 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)[O-])CCCC5)c3C)C2=O)cc1 ZINC000409386003 1072689544 /nfs/dbraw/zinc/68/95/44/1072689544.db2.gz NEXCCCHFEDKVDM-XKZIYDEJSA-N -1 0 565.673 5.416 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409381427 1072711216 /nfs/dbraw/zinc/71/12/16/1072711216.db2.gz GZBNBICQGDPKRO-LEWJYISDSA-N -1 0 611.228 5.239 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1C ZINC000409380250 1072718131 /nfs/dbraw/zinc/71/81/31/1072718131.db2.gz AKVABQDUISJZAN-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409391668 1072727136 /nfs/dbraw/zinc/72/71/36/1072727136.db2.gz JIXDRTLDFVDGJQ-FMCGGJTJSA-N -1 0 565.445 5.122 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409173106 1072728958 /nfs/dbraw/zinc/72/89/58/1072728958.db2.gz JSCQCKQSTJWSFB-UHFFFAOYSA-N -1 0 646.143 5.001 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c(C)c1 ZINC000409389430 1072733324 /nfs/dbraw/zinc/73/33/24/1072733324.db2.gz YVLOEMJZNPYONP-YADHBBJMSA-N -1 0 597.464 5.815 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409387912 1072740880 /nfs/dbraw/zinc/74/08/80/1072740880.db2.gz YHWKBZUMGMCVKM-WSDLNYQXSA-N -1 0 571.991 5.632 40 0 KKABRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)ccc1Cl ZINC000409171105 1072742415 /nfs/dbraw/zinc/74/24/15/1072742415.db2.gz YCGHRNDANNQJFH-OYKKKHCWSA-N -1 0 597.045 6.239 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409168443 1072754868 /nfs/dbraw/zinc/75/48/68/1072754868.db2.gz RJZPFFYYOCTDLU-RGVLZGJSSA-N -1 0 557.784 5.486 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c1 ZINC000409412421 1072787695 /nfs/dbraw/zinc/78/76/95/1072787695.db2.gz WOVUSQXOROTYLY-UHFFFAOYSA-N -1 0 554.837 5.923 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c1 ZINC000409412156 1072790565 /nfs/dbraw/zinc/79/05/65/1072790565.db2.gz SGHIUIFVJDWEMW-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)c1 ZINC000409412048 1072791632 /nfs/dbraw/zinc/79/16/32/1072791632.db2.gz QLXCNBQWPUAMKM-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c1 ZINC000409411897 1072792848 /nfs/dbraw/zinc/79/28/48/1072792848.db2.gz NCGMPCICFHFRNE-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)c1C ZINC000409411564 1072794846 /nfs/dbraw/zinc/79/48/46/1072794846.db2.gz JGNGQVYNBOCDLI-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409181222 1072800309 /nfs/dbraw/zinc/80/03/09/1072800309.db2.gz ZMAVDOUWBGCUJL-UHFFFAOYSA-N -1 0 644.171 5.609 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)cc1 ZINC000409410883 1072801515 /nfs/dbraw/zinc/80/15/15/1072801515.db2.gz RVWIWLFQWJTLEL-UHFFFAOYSA-N -1 0 574.055 5.641 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)cc1C ZINC000409409949 1072807671 /nfs/dbraw/zinc/80/76/71/1072807671.db2.gz KENHOHMDJJXCQJ-UHFFFAOYSA-N -1 0 500.020 5.148 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000409410029 1072808036 /nfs/dbraw/zinc/80/80/36/1072808036.db2.gz KPJRKURENVDVNQ-UHFFFAOYSA-N -1 0 657.770 6.431 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)cc1 ZINC000409409881 1072809188 /nfs/dbraw/zinc/80/91/88/1072809188.db2.gz JUDHHTYZUQBVMO-UHFFFAOYSA-N -1 0 624.955 6.809 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)c(C)c1 ZINC000409409554 1072810590 /nfs/dbraw/zinc/81/05/90/1072810590.db2.gz HYGRNOFWWBZPGB-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000409409406 1072811106 /nfs/dbraw/zinc/81/11/06/1072811106.db2.gz OSYWOPFKDIFLKG-AWEZNQCLSA-N -1 0 576.911 5.241 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000409408337 1072816461 /nfs/dbraw/zinc/81/64/61/1072816461.db2.gz BUJGNSVNQCRMFG-UHFFFAOYSA-N -1 0 600.118 5.292 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409407736 1072819828 /nfs/dbraw/zinc/81/98/28/1072819828.db2.gz HBMZQPGOVJIBGJ-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409196400 1072832236 /nfs/dbraw/zinc/83/22/36/1072832236.db2.gz ZWQFCDPXFOMMGG-CIAFOILYSA-N -1 0 621.836 6.471 40 0 KKABRM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000253407190 1072836265 /nfs/dbraw/zinc/83/62/65/1072836265.db2.gz VRFWJSCLROXBBW-DQGIIKRDSA-N -1 0 659.905 5.202 40 0 biogenic,in-vitro KKABRM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000253407185 1072836446 /nfs/dbraw/zinc/83/64/46/1072836446.db2.gz VRFWJSCLROXBBW-DJHXTELVSA-N -1 0 659.905 5.202 40 0 biogenic,in-vitro KKABRM O=C(CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O)Nc1ccc(Br)c(Cl)c1 ZINC000409194419 1072843023 /nfs/dbraw/zinc/84/30/23/1072843023.db2.gz LERNWTFFRIMZCO-LHHJGKSTSA-N -1 0 719.520 5.692 40 0 KKABRM Cc1nnc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])[nH]1 ZINC000409194157 1072845578 /nfs/dbraw/zinc/84/55/78/1072845578.db2.gz OKTUWFVWWQHYAJ-PXNMLYILSA-N -1 0 653.667 5.773 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409189985 1072873351 /nfs/dbraw/zinc/87/33/51/1072873351.db2.gz PBOQZXOJXGSFRB-CXUHLZMHSA-N -1 0 512.765 5.206 40 0 KKABRM CCOC(=O)c1c(C)[nH]c2c1c1c([O-])c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1 ZINC001260493780 1072918350 /nfs/dbraw/zinc/91/83/50/1072918350.db2.gz QHJZCLDQJWBCOB-ZRQAJHGPSA-N -1 0 806.906 6.015 40 0 KKABRM COc1ccc([C@H]2SC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)[O-])c(OC)c1 ZINC001350723998 1072919386 /nfs/dbraw/zinc/91/93/86/1072919386.db2.gz BKUFCMLAJDLDFR-IAXSHLOXSA-N -1 0 733.884 6.280 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1 ZINC000409222163 1072994437 /nfs/dbraw/zinc/99/44/37/1072994437.db2.gz ALIZMHOMVIYWTR-GRSHGNNSSA-N -1 0 500.891 5.112 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409229786 1073018727 /nfs/dbraw/zinc/01/87/27/1073018727.db2.gz VAOXIVFMQBJJOX-ZVHZXABRSA-N -1 0 641.496 5.809 40 0 KKABRM O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br ZINC000409229434 1073019620 /nfs/dbraw/zinc/01/96/20/1073019620.db2.gz OZBFFZMVZIAYPI-VIZOYTHASA-N -1 0 517.184 5.456 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409237224 1073032958 /nfs/dbraw/zinc/03/29/58/1073032958.db2.gz ILYNQAOYHJVMGG-YDZHTSKRSA-N -1 0 692.915 6.296 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1 ZINC000409236968 1073035163 /nfs/dbraw/zinc/03/51/63/1073035163.db2.gz HIOSKPLPTYTJPV-RGVLZGJSSA-N -1 0 517.752 6.021 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409235708 1073042275 /nfs/dbraw/zinc/04/22/75/1073042275.db2.gz DBZFSODYTAFROA-SSDVNMTOSA-N -1 0 615.433 5.549 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409234394 1073049698 /nfs/dbraw/zinc/04/96/98/1073049698.db2.gz ZUBQVKPZEDJLAY-FSJBWODESA-N -1 0 629.460 5.939 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409231873 1073063892 /nfs/dbraw/zinc/06/38/92/1073063892.db2.gz LHHFMROBBYAUFA-YDZHTSKRSA-N -1 0 583.018 5.309 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)cc1Cl ZINC000409231088 1073066763 /nfs/dbraw/zinc/06/67/63/1073066763.db2.gz BHKUZJXNZXWTKA-VXLYETTFSA-N -1 0 500.891 5.112 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Cl)cc1 ZINC000409230629 1073068332 /nfs/dbraw/zinc/06/83/32/1073068332.db2.gz DPBQXRHUBGGXAS-SRZZPIQSSA-N -1 0 591.856 6.599 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O)Nc1ccccc1Cl ZINC000409230728 1073068923 /nfs/dbraw/zinc/06/89/23/1073068923.db2.gz FVIWSLLQRDHNOJ-VGOFMYFVSA-N -1 0 593.624 5.088 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409230446 1073070619 /nfs/dbraw/zinc/07/06/19/1073070619.db2.gz DIAASFRBSWKEQL-YDZHTSKRSA-N -1 0 565.420 5.526 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409245135 1073085872 /nfs/dbraw/zinc/08/58/72/1073085872.db2.gz NWVGTCYAMSIWGI-YDZHTSKRSA-N -1 0 520.969 5.417 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409243596 1073091635 /nfs/dbraw/zinc/09/16/35/1073091635.db2.gz TWUKNRWKKKAXQY-YDZHTSKRSA-N -1 0 520.969 5.417 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)c1 ZINC000409243302 1073092630 /nfs/dbraw/zinc/09/26/30/1073092630.db2.gz ZYZBRHJRDXKXRR-WSDLNYQXSA-N -1 0 511.361 5.672 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409238041 1073123927 /nfs/dbraw/zinc/12/39/27/1073123927.db2.gz KASNRVGJZCAGEY-RGVLZGJSSA-N -1 0 513.333 5.377 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2Cl)c1 ZINC000409248056 1073150867 /nfs/dbraw/zinc/15/08/67/1073150867.db2.gz FTIINNRMKWDWPQ-SSDVNMTOSA-N -1 0 540.956 5.431 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Cl)c1 ZINC000409254206 1073176015 /nfs/dbraw/zinc/17/60/15/1073176015.db2.gz VZUJKCWGHRZJRA-WSDLNYQXSA-N -1 0 557.411 5.946 40 0 KKABRM CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 ZINC001560410837 1073196086 /nfs/dbraw/zinc/19/60/86/1073196086.db2.gz QZSDJNFMZJBBDJ-GDNBJRDFSA-N -1 0 585.189 8.787 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@H]2CC[C@@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001569989201 1073197406 /nfs/dbraw/zinc/19/74/06/1073197406.db2.gz WISZTPFWKRPBIM-CNACEMCXSA-N -1 0 502.692 5.276 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(F)(F)C(=O)[O-] ZINC001569997708 1073197805 /nfs/dbraw/zinc/19/78/05/1073197805.db2.gz ODKCVMDRNUXSEZ-CLJLJLNGSA-N -1 0 594.630 6.559 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001570003524 1073198159 /nfs/dbraw/zinc/19/81/59/1073198159.db2.gz RLYFYROONDDGHK-IETRILBDSA-N -1 0 514.703 5.874 40 0 KKABRM CCCCCCC(CCCCCC)N1C(=O)C2=C3C4=C(C=C[C@@H]3C1=O)c1ccc3c5c(ccc(c15)[C@H]4C=C2)C(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C3=O ZINC001585333478 1073198666 /nfs/dbraw/zinc/19/86/66/1073198666.db2.gz AUDKXWFOWZHTLZ-FJAJXMGASA-N -1 0 761.919 9.194 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)o1 ZINC000225536291 193969386 /nfs/dbraw/zinc/96/93/86/193969386.db2.gz SAGIRPLGQWKIKW-CLJLJLNGSA-N -1 0 512.591 5.041 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)o1 ZINC000225538182 193970956 /nfs/dbraw/zinc/97/09/56/193970956.db2.gz YLXHFLPGEORXSF-KAYWLYCHSA-N -1 0 526.618 5.350 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])o1 ZINC000408634153 195479206 /nfs/dbraw/zinc/47/92/06/195479206.db2.gz RNTYGZGKBMKPJK-CFRMEGHHSA-N -1 0 517.994 6.619 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)Sc1nc2ccccc2[nH]1 ZINC000408634609 195481035 /nfs/dbraw/zinc/48/10/35/195481035.db2.gz SIKHPBTWFMNFHH-FBHDLOMBSA-N -1 0 550.261 7.429 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2ccccc2F)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634588 195481178 /nfs/dbraw/zinc/48/11/78/195481178.db2.gz RZAKDFFBMOPRKQ-QRVIBDJDSA-N -1 0 505.958 6.750 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2Cl)c1 ZINC000409231410 195507191 /nfs/dbraw/zinc/50/71/91/195507191.db2.gz JYFIYLGJNRAUOK-WSDLNYQXSA-N -1 0 514.386 6.507 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3Cl)n2)CC1 ZINC000001471109 551680428 /nfs/dbraw/zinc/68/04/28/551680428.db2.gz XYBCRZZWFWSAFH-MSOLQXFVSA-N -1 0 557.876 5.252 40 0 KKABRM COP(=O)(OC)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000002560732 552129842 /nfs/dbraw/zinc/12/98/42/552129842.db2.gz ZQHCDMSMVMNCER-XMMPIXPASA-N -1 0 511.467 5.001 40 0 KKABRM CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C(=O)[O-])cc2)c(Br)cc1OC(C)C ZINC000002798780 552193422 /nfs/dbraw/zinc/19/34/22/552193422.db2.gz CEONVCSJMJXEMN-XMMPIXPASA-N -1 0 525.399 6.104 40 0 KKABRM Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005179480 552494206 /nfs/dbraw/zinc/49/42/06/552494206.db2.gz IELOKBJPULMYRW-BCWKHWSNSA-N -1 0 530.790 8.905 40 0 in-man KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000008454906 553070023 /nfs/dbraw/zinc/07/00/23/553070023.db2.gz ZTZQBWCQGCBWND-CCKVOOHGSA-N -1 0 623.511 5.566 40 0 KKABRM O=C(CCCCCCCCCCCC[C@H]1C=CCC1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000008615524 553102518 /nfs/dbraw/zinc/10/25/18/553102518.db2.gz BOEBNOMLPFTERD-VWLOTQADSA-N -1 0 511.732 7.468 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1F)c1ccccc1Cl ZINC000008810465 553148435 /nfs/dbraw/zinc/14/84/35/553148435.db2.gz JPTBCZNVDJVNCH-UHFFFAOYSA-N -1 0 507.292 6.204 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1F)c1cccc(Cl)c1 ZINC000008810306 553148544 /nfs/dbraw/zinc/14/85/44/553148544.db2.gz AHMLMIANLMOTSD-UHFFFAOYSA-N -1 0 507.292 6.204 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1 ZINC000009233293 553224227 /nfs/dbraw/zinc/22/42/27/553224227.db2.gz WXLOCYUBNZFPDU-LPYMAVHISA-N -1 0 506.536 5.027 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 ZINC000010363504 553335511 /nfs/dbraw/zinc/33/55/11/553335511.db2.gz RSCFXXMIECQNJE-UHFFFAOYSA-N -1 0 518.660 6.349 40 0 KKABRM CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000011687040 553340287 /nfs/dbraw/zinc/34/02/87/553340287.db2.gz OLQFKFSAJNUOPT-UHFFFAOYSA-N -1 0 524.665 7.247 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(F)cc3)[C@H]2C)cc1OC ZINC000012417196 553365280 /nfs/dbraw/zinc/36/52/80/553365280.db2.gz PJAXBCKYIMSSHF-IXHHGASFSA-N -1 0 500.364 6.238 40 0 KKABRM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000012648335 553409128 /nfs/dbraw/zinc/40/91/28/553409128.db2.gz YZKHTBWOPFULRK-VSGBNLITSA-N -1 0 528.605 5.560 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1C ZINC000013672941 553482298 /nfs/dbraw/zinc/48/22/98/553482298.db2.gz VXVWAORTHOLIRM-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000014153657 553503629 /nfs/dbraw/zinc/50/36/29/553503629.db2.gz QKMXTLCHNJSAAE-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)cc1 ZINC000014154009 553503835 /nfs/dbraw/zinc/50/38/35/553503835.db2.gz RDEUPMUBJAQUDK-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000014153887 553503863 /nfs/dbraw/zinc/50/38/63/553503863.db2.gz ZEIRSABTTARYBS-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000014155456 553505117 /nfs/dbraw/zinc/50/51/17/553505117.db2.gz HXHLEAKYXJGOPQ-UHFFFAOYSA-N -1 0 500.020 5.231 40 0 KKABRM CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000016161894 553555694 /nfs/dbraw/zinc/55/56/94/553555694.db2.gz OWEZATSYGXWNOX-NKYAOSOXSA-N -1 0 504.608 5.525 40 0 KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(C)cc3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000016311022 553559750 /nfs/dbraw/zinc/55/97/50/553559750.db2.gz MWGXOBQTJNRAQQ-UHFFFAOYSA-N -1 0 501.560 5.831 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc2ccccc2c1 ZINC000016545788 553567780 /nfs/dbraw/zinc/56/77/80/553567780.db2.gz SHXJMUMIBKRRNZ-UHFFFAOYSA-N -1 0 508.191 5.190 40 0 KKABRM CC(C)(C)OC(=O)n1cc(C[C@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccccc21 ZINC000070051641 553594017 /nfs/dbraw/zinc/59/40/17/553594017.db2.gz MXKJLYRFMUOEPT-YTTGMZPUSA-N -1 0 540.616 6.349 40 0 KKABRM C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000070670020 553599799 /nfs/dbraw/zinc/59/97/99/553599799.db2.gz NYKALECWBRSTCW-FJTXGDPFSA-N -1 0 530.702 5.389 40 0 KKABRM Cc1c(C)c2c(c(C)c1Oc1coc3cc([O-])ccc3c1=O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382566 553635356 /nfs/dbraw/zinc/63/53/56/553635356.db2.gz BNDJSXGDRHCEBG-ORBDNJKZSA-N -1 0 590.845 10.739 40 0 KKABRM Cc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000071788128 553637765 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GNOZQRKYZJSIPZ-UUWRZZSWSA-N -1 0 620.642 6.472 40 0 in-vitro KKABRM C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc2N1C(=O)c1ccccc1 ZINC000028207116 553838205 /nfs/dbraw/zinc/83/82/05/553838205.db2.gz COEQBHKILUVXQD-HXUWFJFHSA-N -1 0 500.645 6.230 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1Cl ZINC000030858237 553858940 /nfs/dbraw/zinc/85/89/40/553858940.db2.gz WONMORURULNZLU-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)ccc1Cl ZINC000030860636 553859247 /nfs/dbraw/zinc/85/92/47/553859247.db2.gz GFAKUDZEXSIMBJ-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c(C)c1 ZINC000030866287 553859810 /nfs/dbraw/zinc/85/98/10/553859810.db2.gz DUTKZTHQIHUQAH-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM CCCCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116578 553865057 /nfs/dbraw/zinc/86/50/57/553865057.db2.gz LJQDBOPKZHTAAE-UHFFFAOYSA-N -1 0 502.228 5.223 40 0 KKABRM CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116679 553865317 /nfs/dbraw/zinc/86/53/17/553865317.db2.gz LAGSZEBKMIDXCW-JTQLQIEISA-N -1 0 502.228 5.221 40 0 KKABRM CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2noc(C)c2C)c(COCC)c1 ZINC000006716826 561702933 /nfs/dbraw/zinc/70/29/33/561702933.db2.gz WRFHGDPIDHPWIQ-UHFFFAOYSA-N -1 0 592.762 6.539 40 0 investigational KKABRM CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000097981450 553994113 /nfs/dbraw/zinc/99/41/13/553994113.db2.gz SKNGQCCKQAEXMC-NKKURZJMSA-N -1 0 542.101 5.990 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(C(C)(C)C)cc3)[C@@H]2C)cc1OC ZINC000098007951 554065125 /nfs/dbraw/zinc/06/51/25/554065125.db2.gz NIOOZSSPBISDDD-RENKICTCSA-N -1 0 538.482 7.397 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C)cc1OC ZINC000098007960 554065129 /nfs/dbraw/zinc/06/51/29/554065129.db2.gz MDZIYURSLCOBIF-AFMHLJNQSA-N -1 0 558.472 7.766 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=S)N1CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C[C@H]1C)CCCC2 ZINC000098008257 554066934 /nfs/dbraw/zinc/06/69/34/554066934.db2.gz FSIVELVPXYMASN-MRXNPFEDSA-N -1 0 642.775 5.207 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]23)cc1 ZINC000098045423 554131521 /nfs/dbraw/zinc/13/15/21/554131521.db2.gz IWBHLJZBWDLBPI-MXIXXERJSA-N -1 0 661.710 6.591 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Br)cc1C(=O)[O-] ZINC000100008032 554179294 /nfs/dbraw/zinc/17/92/94/554179294.db2.gz CPRXDJYORRPDQY-GORDUTHDSA-N -1 0 593.091 5.207 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 ZINC000100008348 554179530 /nfs/dbraw/zinc/17/95/30/554179530.db2.gz ZUCMWSQTVAOJCC-ZZXKWVIFSA-N -1 0 518.614 5.090 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)COc1ccc(Cl)cc1Cl ZINC000100008452 554179790 /nfs/dbraw/zinc/17/97/90/554179790.db2.gz VFXUYMORHFDRIJ-UHFFFAOYSA-N -1 0 557.047 5.109 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)CSc1ccc(Cl)cc1 ZINC000100008660 554180049 /nfs/dbraw/zinc/18/00/49/554180049.db2.gz CHXAHHNGEOAFQF-UHFFFAOYSA-N -1 0 538.670 5.169 40 0 KKABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100008782 554180352 /nfs/dbraw/zinc/18/03/52/554180352.db2.gz WMLDINCPWJAINT-UHFFFAOYSA-N -1 0 561.184 5.683 40 0 KKABRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)[O-])cc1 ZINC000100009031 554180615 /nfs/dbraw/zinc/18/06/15/554180615.db2.gz UUVOXQAUFRYFGU-UHFFFAOYSA-N -1 0 608.239 5.018 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1[C@@H](O)[C@H](O)C(=O)CC(=O)CC(=O)[O-] ZINC000100070420 554200926 /nfs/dbraw/zinc/20/09/26/554200926.db2.gz UVDUPWCOLXAAMP-VTIYRKAUSA-N -1 0 586.616 5.192 40 0 in-vitro KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000100090508 554210712 /nfs/dbraw/zinc/21/07/12/554210712.db2.gz CBRURFBVRNVXTP-UHFFFAOYSA-N -1 0 610.585 5.407 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)cc2)cc1C ZINC000100093783 554214224 /nfs/dbraw/zinc/21/42/24/554214224.db2.gz HHARNBPUXSJUHF-NDEPHWFRSA-N -1 0 612.129 5.353 40 0 KKABRM O=C([O-])[C@@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100197683 554246161 /nfs/dbraw/zinc/24/61/61/554246161.db2.gz UKTMYBUCRYUPCU-WJOKGBTCSA-N -1 0 532.596 6.281 40 0 KKABRM C[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000100228877 554254496 /nfs/dbraw/zinc/25/44/96/554254496.db2.gz JARBLLDDSTVWSM-CYFIQEHSSA-N -1 0 583.684 7.376 40 0 KKABRM CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000038491911 554274678 /nfs/dbraw/zinc/27/46/78/554274678.db2.gz FJAQNRBDVKIIKK-XGFBUNCHSA-N -1 0 697.137 5.370 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)n1 ZINC000038756322 554276603 /nfs/dbraw/zinc/27/66/03/554276603.db2.gz VCQQEEDAUWQFCB-UHFFFAOYSA-N -1 0 511.456 5.073 40 0 KKABRM Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000100308662 554297565 /nfs/dbraw/zinc/29/75/65/554297565.db2.gz NVKOUKMGSGGRGN-UHFFFAOYSA-N -1 0 526.412 5.472 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000100310070 554299511 /nfs/dbraw/zinc/29/95/11/554299511.db2.gz KAMASBBOKNPNRI-UHFFFAOYSA-N -1 0 553.070 5.205 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc2c(Br)cccc12 ZINC000100311115 554300658 /nfs/dbraw/zinc/30/06/58/554300658.db2.gz SVJRWNJUAINBEE-UHFFFAOYSA-N -1 0 538.195 7.131 40 0 KKABRM COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1OC ZINC000044842488 554304025 /nfs/dbraw/zinc/30/40/25/554304025.db2.gz RKHSBKRVZZQNTB-UHFFFAOYSA-N -1 0 503.020 5.047 40 0 KKABRM COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000044904128 554309714 /nfs/dbraw/zinc/30/97/14/554309714.db2.gz GVJQXEBOFOVOAU-VWLOTQADSA-N -1 0 515.075 6.283 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)ccc1Cl ZINC000044948245 554310463 /nfs/dbraw/zinc/31/04/63/554310463.db2.gz OSMUGGUPRUNPAI-MHZLTWQESA-N -1 0 505.039 6.277 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)ccc1Cl ZINC000044949463 554310797 /nfs/dbraw/zinc/31/07/97/554310797.db2.gz XPEUNAOSZCGVQN-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM O=C(c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2)c1ccc2ccccc2c1 ZINC000100351391 554331064 /nfs/dbraw/zinc/33/10/64/554331064.db2.gz UUUPUHLWKDQKOO-ILBGXUMGSA-N -1 0 558.819 5.873 40 0 KKABRM CC(C)c1cccc(C(C)C)c1NC(=O)C(O)=CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000100360964 554344434 /nfs/dbraw/zinc/34/44/34/554344434.db2.gz DJDZPJCHQJIERW-AREMUKBSSA-N -1 0 539.628 6.434 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059857963 554455431 /nfs/dbraw/zinc/45/54/31/554455431.db2.gz BWFHWPCKUMFFHZ-UHFFFAOYSA-N -1 0 621.781 6.070 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059888318 554470992 /nfs/dbraw/zinc/47/09/92/554470992.db2.gz NXIFICSXRFCKDP-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)cc2)c(OC)c1 ZINC000059923800 554473996 /nfs/dbraw/zinc/47/39/96/554473996.db2.gz URXPCNTYYGDREV-UHFFFAOYSA-N -1 0 602.090 5.211 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028311 554492084 /nfs/dbraw/zinc/49/20/84/554492084.db2.gz LUNMRRRJCCROEJ-UHFFFAOYSA-N -1 0 620.540 5.035 40 0 KKABRM COc1cc([C@H]2CC(c3c(=O)[nH]c4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCC(=O)[O-])cc(OC)c1OC ZINC000100857233 554493704 /nfs/dbraw/zinc/49/37/04/554493704.db2.gz LXYNPJYHZRGSPM-HSZRJFAPSA-N -1 0 590.032 5.829 40 0 KKABRM Cc1cccc(C)c1-n1c(=O)c2[n-][nH]n(CC(=O)N3N=C4C(=Cc5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)c=2c1=O ZINC000100859921 554494699 /nfs/dbraw/zinc/49/46/99/554494699.db2.gz SIHCFOWGAZVRBA-BUXARXNXSA-N -1 0 572.669 5.420 40 0 KKABRM CCOc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000062715601 554508020 /nfs/dbraw/zinc/50/80/20/554508020.db2.gz LCXLNIACOOBOQC-LCCNJJIFSA-N -1 0 510.812 5.319 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OCc1cccc(C)c1 ZINC000062715504 554508010 /nfs/dbraw/zinc/50/80/10/554508010.db2.gz OCFIJTSYGOOBNH-RGPPVUSESA-N -1 0 524.411 5.170 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000067665213 554533208 /nfs/dbraw/zinc/53/32/08/554533208.db2.gz SSYLIWVHJBIYCX-TZIWLTJVSA-N -1 0 618.195 7.630 40 0 in-vitro KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000100947919 554536491 /nfs/dbraw/zinc/53/64/91/554536491.db2.gz ZHNYHAWKUAXLOE-JQTKYWOZSA-N -1 0 611.075 5.547 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000100948888 554536754 /nfs/dbraw/zinc/53/67/54/554536754.db2.gz YMRMOXFNVISWPN-UHFFFAOYSA-N -1 0 558.635 5.950 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000100949643 554536974 /nfs/dbraw/zinc/53/69/74/554536974.db2.gz SEENECYYWGSAAC-BQZLQMKDSA-N -1 0 569.477 5.897 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000100949645 554537034 /nfs/dbraw/zinc/53/70/34/554537034.db2.gz SEENECYYWGSAAC-GIMLTKEVSA-N -1 0 569.477 5.897 40 0 KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4s3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988484 554549138 /nfs/dbraw/zinc/54/91/38/554549138.db2.gz OIJLGJYEWBPWBJ-UHFFFAOYSA-N -1 0 544.610 6.132 40 0 KKABRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998661 554551556 /nfs/dbraw/zinc/55/15/56/554551556.db2.gz HASRIPWUGSAWNO-WAINPOFTSA-N -1 0 595.663 5.523 40 0 KKABRM Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000101037237 554566490 /nfs/dbraw/zinc/56/64/90/554566490.db2.gz RGDIQBNFVQKBGD-UHFFFAOYSA-N -1 0 592.728 5.143 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OCC)c4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101218108 554685305 /nfs/dbraw/zinc/68/53/05/554685305.db2.gz WZVOTJPLDFAAHD-ULNSLHSMSA-N -1 0 530.621 5.714 40 0 KKABRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc4ccccc42)C(=O)[C@H]13 ZINC000101262993 554697612 /nfs/dbraw/zinc/69/76/12/554697612.db2.gz RNGSERBHOATKNP-YPWTZLEESA-N -1 0 525.689 6.855 40 0 KKABRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1 ZINC000101453314 554776111 /nfs/dbraw/zinc/77/61/11/554776111.db2.gz BQEUSGAIAWNDJT-ZSJKCPIUSA-N -1 0 577.058 5.107 40 0 KKABRM O=c1c2cc(Oc3ccccc3)c3c(=O)n(-c4ccccc4)c(=O)c4cc(Oc5ccccc5)c(c([O-])c1Nc1ccccc1)c2c43 ZINC000102149058 554889660 /nfs/dbraw/zinc/88/96/60/554889660.db2.gz TWFZRZZUXHZDJA-DHUJRADRSA-N -1 0 616.629 8.085 40 0 KKABRM Cc1c(C(=O)[O-])c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(Cl)cc2n1S(=O)(=O)c1ccc(Cl)cc1 ZINC000102576770 554971830 /nfs/dbraw/zinc/97/18/30/554971830.db2.gz HBVAKLYJMWYTNK-UHFFFAOYSA-N -1 0 573.863 5.646 40 0 KKABRM CCCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc3c4c(cccc41)C(=O)N3)c1ccccc21 ZINC000102628860 554988748 /nfs/dbraw/zinc/98/87/48/554988748.db2.gz NQIUHUHMGYIRPZ-UHFFFAOYSA-N -1 0 542.613 6.761 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102739860 555028670 /nfs/dbraw/zinc/02/86/70/555028670.db2.gz NVXWALLRGFWALS-OZNIXHKMSA-N -1 0 516.594 5.324 40 0 KKABRM O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(=C([O-])c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 ZINC000102942261 555170523 /nfs/dbraw/zinc/17/05/23/555170523.db2.gz KFNAOMPDUGIGJS-UGKGYDQZSA-N -1 0 536.289 5.931 40 0 KKABRM CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102982206 555188436 /nfs/dbraw/zinc/18/84/36/555188436.db2.gz MIADHZXPFCQCKV-IUDBTDONSA-N -1 0 533.624 7.005 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccccc5C)c(=O)c2=4)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000103256358 555345734 /nfs/dbraw/zinc/34/57/34/555345734.db2.gz XITMVPYNZHMRIM-RZROZHIISA-N -1 0 618.694 5.129 40 0 KKABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 ZINC000103298815 555355105 /nfs/dbraw/zinc/35/51/05/555355105.db2.gz AXJRTAVHLARSEM-UHFFFAOYSA-N -1 0 500.595 6.354 40 0 KKABRM O=c1oc2ccccc2c([O-])c1[C@@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 ZINC000103622446 555457047 /nfs/dbraw/zinc/45/70/47/555457047.db2.gz LNDUTAIPEYOCDF-WNCULLNHSA-N -1 0 523.426 7.790 40 0 KKABRM COc1ccc(C(NC(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccc(OC)cc2)cc1 ZINC000103648017 555460678 /nfs/dbraw/zinc/46/06/78/555460678.db2.gz NUINEVHFMAGARJ-SSEXGKCCSA-N -1 0 580.637 5.291 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(Cl)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000103787738 555478412 /nfs/dbraw/zinc/47/84/12/555478412.db2.gz SMNTXOTTWSMRLO-NULZLWRNSA-N -1 0 565.050 5.930 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103790421 555480015 /nfs/dbraw/zinc/48/00/15/555480015.db2.gz ZQQUSIQEEAFZLK-SUAMDDGLSA-N -1 0 591.085 5.533 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(=O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000514287769 560035975 /nfs/dbraw/zinc/03/59/75/560035975.db2.gz UBJNORSUSWIGIG-PMMVLCDXSA-N -1 0 528.686 5.053 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(=O)[C@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000514287770 560036015 /nfs/dbraw/zinc/03/60/15/560036015.db2.gz UBJNORSUSWIGIG-QVRZBQJZSA-N -1 0 528.686 5.053 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)[O-] ZINC000252515056 560041294 /nfs/dbraw/zinc/04/12/94/560041294.db2.gz GKZSILIAFXNPRA-SPYHRDHOSA-N -1 0 514.747 6.631 40 0 biogenic,in-vitro KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000111469683 562825532 /nfs/dbraw/zinc/82/55/32/562825532.db2.gz LYSLESRMROZRNU-JQTKYWOZSA-N -1 0 594.620 5.033 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104029441 571371434 /nfs/dbraw/zinc/37/14/34/571371434.db2.gz KSSJCSFDBIAIEP-QQMBNGEASA-N -1 0 625.102 5.948 40 0 KKABRM O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000104098701 571373693 /nfs/dbraw/zinc/37/36/93/571373693.db2.gz OZVOKZCWHXSOMO-VQHVLOKHSA-N -1 0 522.218 5.704 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1Cl ZINC000222615930 571377029 /nfs/dbraw/zinc/37/70/29/571377029.db2.gz ATFNKZCMBUYEFV-UHFFFAOYSA-N -1 0 519.435 5.873 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(OC)cc1OC ZINC000104299218 571378733 /nfs/dbraw/zinc/37/87/33/571378733.db2.gz MUVMHOYOXUXAQI-UHFFFAOYSA-N -1 0 559.442 5.353 40 0 KKABRM COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(OC)c4)c3)c3ccccc3n2)cc1 ZINC000104479741 571381113 /nfs/dbraw/zinc/38/11/13/571381113.db2.gz ZJUCSQNWDRGSOU-UHFFFAOYSA-N -1 0 574.058 6.626 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)cc1C ZINC000222683273 571383934 /nfs/dbraw/zinc/38/39/34/571383934.db2.gz NYVMRTMGDXEVCD-QGZVFWFLSA-N -1 0 501.004 5.020 40 0 KKABRM C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000104867066 571387033 /nfs/dbraw/zinc/38/70/33/571387033.db2.gz KBLNZYVQVWAZRK-STQMWFEESA-N -1 0 586.255 6.810 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105311140 571396670 /nfs/dbraw/zinc/39/66/70/571396670.db2.gz DBUPZSLXDHKQQA-UHFFFAOYSA-N -1 0 565.070 6.611 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(OCc2ccccc2)cc1 ZINC000105311146 571396685 /nfs/dbraw/zinc/39/66/85/571396685.db2.gz LBEKFHNFTJZQLS-UHFFFAOYSA-N -1 0 536.245 5.623 40 0 KKABRM O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000105311159 571396689 /nfs/dbraw/zinc/39/66/89/571396689.db2.gz DUZUOOFKGAFFPV-ZZXKWVIFSA-N -1 0 591.108 7.010 40 0 KKABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000105315576 571399086 /nfs/dbraw/zinc/39/90/86/571399086.db2.gz MROJEBOYTIDYSE-ACCUITESSA-N -1 0 544.489 6.104 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000105366020 571404357 /nfs/dbraw/zinc/40/43/57/571404357.db2.gz VGKCTPZQAGVLMW-GMDATJJISA-N -1 0 542.801 7.653 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000105551314 571407482 /nfs/dbraw/zinc/40/74/82/571407482.db2.gz VLGWXXZUCAFJCZ-UHFFFAOYSA-N -1 0 589.617 5.868 40 0 KKABRM O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000105568124 571407558 /nfs/dbraw/zinc/40/75/58/571407558.db2.gz JIJCYIXVMISOJA-UHFFFAOYSA-N -1 0 620.734 5.570 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000106205609 571411652 /nfs/dbraw/zinc/41/16/52/571411652.db2.gz HHUGYYPYNVQMSX-UHFFFAOYSA-N -1 0 576.483 5.847 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4Br)C3=O)o2)cc1Cl ZINC000106732907 571416607 /nfs/dbraw/zinc/41/66/07/571416607.db2.gz NNJYMSKWOVLQML-GRSHGNNSSA-N -1 0 518.772 6.297 40 0 KKABRM Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)cc(Br)c3[O-])C2=O)cc1 ZINC000106782897 571418274 /nfs/dbraw/zinc/41/82/74/571418274.db2.gz ZHVHFYUQJGULKL-SXGWCWSVSA-N -1 0 513.207 5.341 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)c(C)c1 ZINC000107759561 571421179 /nfs/dbraw/zinc/42/11/79/571421179.db2.gz XHRHWWJKNGIBFL-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000109180880 571428680 /nfs/dbraw/zinc/42/86/80/571428680.db2.gz KXMUJMMIBJRLRH-UHFFFAOYSA-N -1 0 562.091 5.982 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1Cl ZINC000109449628 571429264 /nfs/dbraw/zinc/42/92/64/571429264.db2.gz DILLPRCZAFRNET-UHFFFAOYSA-N -1 0 526.783 5.306 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000109642187 571429731 /nfs/dbraw/zinc/42/97/31/571429731.db2.gz GFYXBQUEUMAQJD-UHFFFAOYSA-N -1 0 542.038 5.194 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c(OC)c1 ZINC000109689928 571429796 /nfs/dbraw/zinc/42/97/96/571429796.db2.gz JJHJFWAQHRRRHU-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000109796744 571430071 /nfs/dbraw/zinc/43/00/71/571430071.db2.gz IVBMBHGAGQZTBU-UHFFFAOYSA-N -1 0 593.727 5.783 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)c1 ZINC000110095697 571430547 /nfs/dbraw/zinc/43/05/47/571430547.db2.gz RRZWAKNHXHHFIX-UHFFFAOYSA-N -1 0 534.037 5.632 40 0 KKABRM CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000118921903 571446462 /nfs/dbraw/zinc/44/64/62/571446462.db2.gz CRMKRURKTFORIA-MJIWWTKDSA-N -1 0 555.756 6.177 40 0 KKABRM CC(=O)OC1=C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](C(=O)NCc2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000118936737 571448134 /nfs/dbraw/zinc/44/81/34/571448134.db2.gz MILDEWDBNJLPTF-ZAIIZUBUSA-N -1 0 603.756 5.961 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000140109420 571455172 /nfs/dbraw/zinc/45/51/72/571455172.db2.gz DCSKBQOXGZWNDU-UHFFFAOYSA-N -1 0 586.091 5.511 40 0 KKABRM CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C ZINC000147113658 571456716 /nfs/dbraw/zinc/45/67/16/571456716.db2.gz GGMSVFZXCXYHJX-HXUWFJFHSA-N -1 0 550.468 5.161 40 0 KKABRM COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1C(C)C ZINC000223302799 571457776 /nfs/dbraw/zinc/45/77/76/571457776.db2.gz FZOCLFQIYNMKJV-LJQANCHMSA-N -1 0 515.075 6.381 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000150341920 571458443 /nfs/dbraw/zinc/45/84/43/571458443.db2.gz GFXKXISQQIWMAA-UHFFFAOYSA-N -1 0 621.021 5.028 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000150342351 571458605 /nfs/dbraw/zinc/45/86/05/571458605.db2.gz GFMMFLVINMNRFK-UHFFFAOYSA-N -1 0 628.229 5.388 40 0 KKABRM CCCCCSc1nnc2c(n1)O[C@@H](c1cc(I)c([O-])c(I)c1)Nc1ccccc1-2 ZINC000150354392 571462992 /nfs/dbraw/zinc/46/29/92/571462992.db2.gz DAXUVOPMANYNLK-IBGZPJMESA-N -1 0 646.292 6.239 40 0 KKABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)c1 ZINC000150355673 571463166 /nfs/dbraw/zinc/46/31/66/571463166.db2.gz ITIULPFYRWHFDR-YSJCKBFISA-N -1 0 689.676 6.031 40 0 KKABRM O=C([O-])[C@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382722 571467449 /nfs/dbraw/zinc/46/74/49/571467449.db2.gz BLDQRSJYJVHQPA-ACEXITHZSA-N -1 0 702.920 8.738 40 0 KKABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382932 571467456 /nfs/dbraw/zinc/46/74/56/571467456.db2.gz JDMAUSJFVWZWOD-ZYBCLOSLSA-N -1 0 768.979 9.180 40 0 KKABRM C[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383307 571467701 /nfs/dbraw/zinc/46/77/01/571467701.db2.gz STRALUBHIWMABJ-QQLMSYFVSA-N -1 0 676.882 8.251 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(Br)cc1 ZINC000150385951 571469034 /nfs/dbraw/zinc/46/90/34/571469034.db2.gz OYSORUZVRICVPH-UHFFFAOYSA-N -1 0 635.726 6.450 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387119 571469734 /nfs/dbraw/zinc/46/97/34/571469734.db2.gz UULLKHIDTKCQAW-NUXIARGUSA-N -1 0 761.291 8.179 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1Cl ZINC000150387087 571469822 /nfs/dbraw/zinc/46/98/22/571469822.db2.gz WFTGHKMPJJLRKZ-RIBKHWGASA-N -1 0 754.355 7.973 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(Cl)cc5)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000150387139 571469896 /nfs/dbraw/zinc/46/98/96/571469896.db2.gz WPTYMXHTJZFTSP-DSPLIRQZSA-N -1 0 667.166 6.254 40 0 KKABRM COc1ccc(CSc2nn([C@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c(=O)[n-]c2=S)cc1 ZINC000150393874 571475401 /nfs/dbraw/zinc/47/54/01/571475401.db2.gz YJQRQSLEOXQZQR-MJOCGKAJSA-N -1 0 725.801 5.807 40 0 KKABRM COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000223441538 571477139 /nfs/dbraw/zinc/47/71/39/571477139.db2.gz NHNOVOCZXUHLOB-DQEYMECFSA-N -1 0 520.010 5.875 40 0 KKABRM O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O[C@H]1n1nc(SCc2ccccc2)c(=O)[n-]c1=O)c1ccccc1 ZINC000150403535 571478742 /nfs/dbraw/zinc/47/87/42/571478742.db2.gz VQSGLSABUUXIKO-OOSFPBDASA-N -1 0 807.774 6.855 40 0 KKABRM C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3ccc(C(=O)[O-])cc3)cc2Cl)C1 ZINC000224140304 571484633 /nfs/dbraw/zinc/48/46/33/571484633.db2.gz NNIFKIGXGYVIBT-ZVERSMQUSA-N -1 0 586.161 6.883 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2Cl)cc1C ZINC000224141137 571484855 /nfs/dbraw/zinc/48/48/55/571484855.db2.gz AQOZTAQCNJLNDA-UHFFFAOYSA-N -1 0 507.439 5.528 40 0 KKABRM Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1Cl ZINC000224140947 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ZINC000408615449 572278209 /nfs/dbraw/zinc/27/82/09/572278209.db2.gz AFNGYXKUOIEBBP-UHFFFAOYSA-N -1 0 552.018 5.739 40 0 KKABRM CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CC[C@H](OC(C)(C)C(=O)[O-])C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C ZINC000253387369 572282420 /nfs/dbraw/zinc/28/24/20/572282420.db2.gz PZKGLTOUKKCZGJ-YFPWYQKVSA-N -1 0 643.869 7.466 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1OC ZINC000408626347 572283991 /nfs/dbraw/zinc/28/39/91/572283991.db2.gz WRZDEVUQRMXTFK-UHFFFAOYSA-N -1 0 622.143 6.000 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)ccc21 ZINC000408627491 572284506 /nfs/dbraw/zinc/28/45/06/572284506.db2.gz MXDXKHFQEHBFOG-UHFFFAOYSA-N -1 0 518.038 6.829 40 0 KKABRM CCc1nc(SC(=Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630517 572286140 /nfs/dbraw/zinc/28/61/40/572286140.db2.gz AWUIVOMRMKOTOD-YVLHZVERSA-N -1 0 508.369 5.074 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)cc1C ZINC000408630664 572286446 /nfs/dbraw/zinc/28/64/46/572286446.db2.gz WSYCHRKZDANOCW-UHFFFAOYSA-N -1 0 540.085 6.026 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4cccc(Cl)c4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408630748 572286541 /nfs/dbraw/zinc/28/65/41/572286541.db2.gz ATSIXVONBNBRIF-KSEXSDGBSA-N -1 0 523.998 5.939 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630995 572286798 /nfs/dbraw/zinc/28/67/98/572286798.db2.gz BNCVORLQVWYDSI-HMAPJEAMSA-N -1 0 556.438 6.223 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631020 572286855 /nfs/dbraw/zinc/28/68/55/572286855.db2.gz BQJLUGRMLKASIE-MYKKPKGFSA-N -1 0 555.008 6.213 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])o1 ZINC000408630998 572286885 /nfs/dbraw/zinc/28/68/85/572286885.db2.gz BNSPNOTYGWITBM-ODLFYWEKSA-N -1 0 533.787 6.639 40 0 KKABRM CCn1c(SC(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631133 572287131 /nfs/dbraw/zinc/28/71/31/572287131.db2.gz CHHOSCSGEYASQY-IWIPYMOSSA-N -1 0 519.579 5.663 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631250 572287284 /nfs/dbraw/zinc/28/72/84/572287284.db2.gz HBNKBLGFCVYLHX-CFRMEGHHSA-N -1 0 572.470 6.983 40 0 KKABRM CCn1c(S/C(=C\c2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631290 572287303 /nfs/dbraw/zinc/28/73/03/572287303.db2.gz DDOLXVXVFTWXQY-ONUIUJJFSA-N -1 0 554.672 6.965 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631382 572287412 /nfs/dbraw/zinc/28/74/12/572287412.db2.gz DPGKVRHFPJDJMR-NUJZUDFISA-N -1 0 589.714 6.713 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631344 572287420 /nfs/dbraw/zinc/28/74/20/572287420.db2.gz DJNCJFVKBQFRLF-MSXFZWOLSA-N -1 0 520.563 5.559 40 0 KKABRM CCn1c(S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631361 572287464 /nfs/dbraw/zinc/28/74/64/572287464.db2.gz DLTDPRXIJNKYJQ-MYKKPKGFSA-N -1 0 669.812 8.493 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)cc(I)c2O)C(=O)[O-])n[nH]1 ZINC000408631350 572287465 /nfs/dbraw/zinc/28/74/65/572287465.db2.gz HWNNUYJJGRCEES-RZNTYIFUSA-N -1 0 655.639 5.266 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631585 572287730 /nfs/dbraw/zinc/28/77/30/572287730.db2.gz KMJXOXAZHHHOAA-QFEZKATASA-N -1 0 565.482 7.316 40 0 KKABRM CCn1c(S/C(=C\c2c3ccccc3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631540 572287771 /nfs/dbraw/zinc/28/77/71/572287771.db2.gz FLEYSNQWBDWLBT-KQWNVCNZSA-N -1 0 501.011 6.985 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[O-])n[nH]1 ZINC000408631672 572287855 /nfs/dbraw/zinc/28/78/55/572287855.db2.gz LDMLPZXQTFZWSJ-WQRHYEAKSA-N -1 0 525.999 5.972 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631816 572287997 /nfs/dbraw/zinc/28/79/97/572287997.db2.gz LWSYYZSZXJOUSM-UUYOSTAYSA-N -1 0 649.894 6.544 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)[O-])o1 ZINC000408631912 572288120 /nfs/dbraw/zinc/28/81/20/572288120.db2.gz HDRJVKRWGVUWSQ-RZNTYIFUSA-N -1 0 609.623 5.689 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408631892 572288200 /nfs/dbraw/zinc/28/82/00/572288200.db2.gz GZCVYXOBXMSEQR-YSMPRRRNSA-N -1 0 562.047 6.936 40 0 KKABRM Cc1nnc(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])o1 ZINC000408632085 572288288 /nfs/dbraw/zinc/28/82/88/572288288.db2.gz OVUGPSBFGPOJKT-SOFYXZRVSA-N -1 0 689.096 6.691 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000408631991 572288327 /nfs/dbraw/zinc/28/83/27/572288327.db2.gz CEDCYZJIQGGKSG-MYYYXRDXSA-N -1 0 623.912 8.111 40 0 KKABRM CCn1c(S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632124 572288458 /nfs/dbraw/zinc/28/84/58/572288458.db2.gz HNGHCLLUTMPSCF-MIXAMLLLSA-N -1 0 646.563 7.695 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(I)c2O)C(=O)[O-])n[nH]1 ZINC000408632227 572288561 /nfs/dbraw/zinc/28/85/61/572288561.db2.gz OXSJUBCUBTVKSU-RZNTYIFUSA-N -1 0 608.639 5.424 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)cc3)C(=O)[O-])o2)c1 ZINC000408632301 572288587 /nfs/dbraw/zinc/28/85/87/572288587.db2.gz INKBGEDJFSNWHX-VROXFSQNSA-N -1 0 534.546 5.279 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632216 572288611 /nfs/dbraw/zinc/28/86/11/572288611.db2.gz HZZYLWBYHWYODX-XYGWBWBKSA-N -1 0 517.607 5.779 40 0 KKABRM CCOC(=O)Cn1c(C)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])c2ccccc21 ZINC000408632311 572288721 /nfs/dbraw/zinc/28/87/21/572288721.db2.gz IPVOETOPXRFHLR-HMAPJEAMSA-N -1 0 525.030 5.662 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)[O-])n[nH]1 ZINC000408632535 572288985 /nfs/dbraw/zinc/28/89/85/572288985.db2.gz JMTPUBAFEQDLER-KSEXSDGBSA-N -1 0 602.894 6.702 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Br)cc4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408632713 572289094 /nfs/dbraw/zinc/28/90/94/572289094.db2.gz JTMYVRADBLNQMN-KSEXSDGBSA-N -1 0 568.449 6.048 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408632637 572289174 /nfs/dbraw/zinc/28/91/74/572289174.db2.gz GENFOFIPTIALNX-QFEZKATASA-N -1 0 604.943 8.121 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(I)c3)C(=O)[O-])o2)c1 ZINC000408632773 572289234 /nfs/dbraw/zinc/28/92/34/572289234.db2.gz KISRROIMAAZQSR-AFPJDJCSSA-N -1 0 776.774 7.413 40 0 KKABRM COc1c(Br)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1Br ZINC000408632952 572289536 /nfs/dbraw/zinc/28/95/36/572289536.db2.gz HZEPIHOJFZZKAW-ZSOIEALJSA-N -1 0 545.640 5.877 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000408632955 572289543 /nfs/dbraw/zinc/28/95/43/572289543.db2.gz HZXHUUKCHUEOIM-MYYYXRDXSA-N -1 0 622.928 7.846 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632979 572289556 /nfs/dbraw/zinc/28/95/56/572289556.db2.gz IKGZRVJUSAXWDA-OYKKKHCWSA-N -1 0 536.009 6.144 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632947 572289578 /nfs/dbraw/zinc/28/95/78/572289578.db2.gz HYHKNMRDWSYVLQ-QRVIBDJDSA-N -1 0 560.890 7.722 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408633096 572289719 /nfs/dbraw/zinc/28/97/19/572289719.db2.gz LMEBSBUZWPQFNL-MXAYSNPKSA-N -1 0 547.036 6.363 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)cc(I)c2O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633108 572289741 /nfs/dbraw/zinc/28/97/41/572289741.db2.gz LOZZIOGCUGZYBB-IUXPMGMMSA-N -1 0 679.274 5.115 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(I)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633151 572289857 /nfs/dbraw/zinc/28/98/57/572289857.db2.gz LVIDYXZSQIVUIC-JYRVWZFOSA-N -1 0 580.629 5.796 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)C(=O)[O-])o2)c1 ZINC000408633120 572289876 /nfs/dbraw/zinc/28/98/76/572289876.db2.gz LQXKCMSGBMGMBG-OPVMPGTRSA-N -1 0 668.349 7.629 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OC)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633323 572289919 /nfs/dbraw/zinc/28/99/19/572289919.db2.gz XRUOLLLVIMKMLG-PXNMLYILSA-N -1 0 526.796 5.131 40 0 KKABRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccccc1F ZINC000408633254 572289922 /nfs/dbraw/zinc/28/99/22/572289922.db2.gz JKYZRTXTYGGDEE-OYKKKHCWSA-N -1 0 519.001 6.793 40 0 KKABRM CCOc1c(Br)cc(Br)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408633327 572289937 /nfs/dbraw/zinc/28/99/37/572289937.db2.gz JXSXFLQYTYIKNV-NVNXTCNLSA-N -1 0 559.667 6.267 40 0 KKABRM 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ZINC000257301621 572316007 /nfs/dbraw/zinc/31/60/07/572316007.db2.gz RZDNZOGRGXQSIR-SANMLTNESA-N -1 0 517.931 6.022 40 0 KKABRM O=C([O-])c1sc2ccccc2c1C[C@@H]1CCCN1CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257301824 572316064 /nfs/dbraw/zinc/31/60/64/572316064.db2.gz SABTXTCANHUCLL-SFHVURJKSA-N -1 0 509.628 5.432 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(F)cc2)cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257306669 572316428 /nfs/dbraw/zinc/31/64/28/572316428.db2.gz SVHJMBFARDEBBU-MHZLTWQESA-N -1 0 515.940 5.290 40 0 KKABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2[C@H](O[C@H]1CCc1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1OC2(C)C ZINC000257306555 572316480 /nfs/dbraw/zinc/31/64/80/572316480.db2.gz SUTBWPJEPCKVPO-TWGJSERMSA-N -1 0 644.661 7.971 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)[O-])Cc3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000257308377 572316695 /nfs/dbraw/zinc/31/66/95/572316695.db2.gz TWMXARIFRPRFDW-NDEPHWFRSA-N -1 0 546.878 6.629 40 0 KKABRM 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572318303 /nfs/dbraw/zinc/31/83/03/572318303.db2.gz WPLFNGPBVXHUOO-HHHXNRCGSA-N -1 0 516.396 5.838 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000257326968 572318447 /nfs/dbraw/zinc/31/84/47/572318447.db2.gz WZHPNOLFPBMODI-GDLZYMKVSA-N -1 0 510.005 5.504 40 0 KKABRM CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)[O-])Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2O)c1 ZINC000257326580 572318466 /nfs/dbraw/zinc/31/84/66/572318466.db2.gz WXSPSLBTZYORSZ-DKLXNKCPSA-N -1 0 523.457 5.226 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000257329240 572318757 /nfs/dbraw/zinc/31/87/57/572318757.db2.gz XJBILCDEXYHAQT-HKBQPEDESA-N -1 0 553.621 6.811 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4ccccc4F)CC(=O)[O-])ccc3O2)cc1 ZINC000257330015 572318846 /nfs/dbraw/zinc/31/88/46/572318846.db2.gz XMKPHOLNKXHMNB-WJOKGBTCSA-N -1 0 503.614 5.584 40 0 KKABRM CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000408677324 572319039 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COc1ccc(CN(C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)[O-] ZINC000200418323 1069723342 /nfs/dbraw/zinc/72/33/42/1069723342.db2.gz CVBROCMWRIDGFZ-IADCTJSHSA-N -1 0 669.779 5.725 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000409133336 1069784800 /nfs/dbraw/zinc/78/48/00/1069784800.db2.gz SKBXDLJOGOBSFT-CNHKJKLMSA-N -1 0 561.237 5.855 40 0 KKABRM COc1cc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)ccc1OCc1ccccc1Cl ZINC000109594311 1069782415 /nfs/dbraw/zinc/78/24/15/1069782415.db2.gz VBHMSGZCERSZTN-FSJBWODESA-N -1 0 526.035 6.340 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O ZINC000409146889 1069789850 /nfs/dbraw/zinc/78/98/50/1069789850.db2.gz LQMVJDHVBQCLLW-PJQLUOCWSA-N -1 0 551.629 6.109 40 0 KKABRM CCOc1cc(/C=C2\SC(Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408802551 1069945064 /nfs/dbraw/zinc/94/50/64/1069945064.db2.gz YSIHDBPBGWCXEK-ADRBLELWSA-N -1 0 621.517 6.207 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1OC ZINC000408814378 1069980476 /nfs/dbraw/zinc/98/04/76/1069980476.db2.gz FPZMAESCKZSTRX-SJXDCSIJSA-N -1 0 656.116 5.503 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408827463 1070006926 /nfs/dbraw/zinc/00/69/26/1070006926.db2.gz HOOZHOCSYWOBDO-SWBDNCPRSA-N -1 0 676.747 5.230 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408825583 1070013267 /nfs/dbraw/zinc/01/32/67/1070013267.db2.gz BAXUHMXUQXKAOJ-LRUGRNCASA-N -1 0 629.065 5.686 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)sc2=N1 ZINC000408831644 1070021031 /nfs/dbraw/zinc/02/10/31/1070021031.db2.gz UUKFTXQLJQOZKG-BIWBSIMWSA-N -1 0 607.084 5.199 40 0 KKABRM 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ZINC000585267539 1071008734 /nfs/dbraw/zinc/00/87/34/1071008734.db2.gz PFVYREAUEIAJNU-UHFFFAOYSA-N -1 0 587.095 6.046 40 0 KKABRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CC(=O)[O-])Cc2cccc(Br)c2)c1 ZINC000585267183 1071009857 /nfs/dbraw/zinc/00/98/57/1071009857.db2.gz LQAIJWFPIRCCSI-UHFFFAOYSA-N -1 0 585.502 5.428 40 0 KKABRM CC(C)c1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000585267309 1071010372 /nfs/dbraw/zinc/01/03/72/1071010372.db2.gz KBFMFHBSGBYARL-PGUFJCEWSA-N -1 0 653.267 8.405 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)N(C)CC(=O)[O-])cc1 ZINC000585268716 1071014374 /nfs/dbraw/zinc/01/43/74/1071014374.db2.gz MNVSUEKIHKXCID-MHZLTWQESA-N -1 0 551.087 5.448 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCC(=O)[O-])CC(c4ccccc4)c4ccccc4)ccc3O2)cc1 ZINC000585268705 1071014391 /nfs/dbraw/zinc/01/43/91/1071014391.db2.gz IZCPHLAFECREJQ-KDXMTYKHSA-N -1 0 589.776 7.814 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCOc4ccccc4)CC(=O)[O-])ccc3O2)cc1 ZINC000585267135 1071011519 /nfs/dbraw/zinc/01/15/19/1071011519.db2.gz JTYSVFSODUXGCP-WJOKGBTCSA-N -1 0 501.623 5.526 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2cnc(N(C)CCc3ccccc3)nc2COc2ccc(Cl)cc2)cc1 ZINC000585267122 1071011579 /nfs/dbraw/zinc/01/15/79/1071011579.db2.gz JLSJDAFYPUNUNT-UHFFFAOYSA-N -1 0 601.147 6.458 40 0 KKABRM O=C([O-])CN(Cc1cccc(Cl)c1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 ZINC000585267146 1071012142 /nfs/dbraw/zinc/01/21/42/1071012142.db2.gz KGFNKRRRFFZBPB-UHFFFAOYSA-N -1 0 561.126 6.364 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccccc3Cl)ccc2O1 ZINC000585268201 1071014660 /nfs/dbraw/zinc/01/46/60/1071014660.db2.gz XFLSWOVULBYEIC-HHHXNRCGSA-N -1 0 516.396 6.186 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccccc2Cl)O3)cc1 ZINC000585267000 1071012409 /nfs/dbraw/zinc/01/24/09/1071012409.db2.gz FJJRNHPNXPDMSO-HKBQPEDESA-N -1 0 520.069 6.691 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC(COCc4ccccc4)CC3)ncc2C(=O)[O-])cc1 ZINC000585266945 1071012535 /nfs/dbraw/zinc/01/25/35/1071012535.db2.gz CVIGEBTVLIAUAJ-UHFFFAOYSA-N -1 0 503.643 5.428 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585267022 1071012846 /nfs/dbraw/zinc/01/28/46/1071012846.db2.gz ILMKDXRAIWNHLE-HHHXNRCGSA-N -1 0 542.857 6.156 40 0 KKABRM COc1ccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccc(Cl)cc2)cc1 ZINC000585267990 1071013302 /nfs/dbraw/zinc/01/33/02/1071013302.db2.gz SXRJIPXLSPHOFD-UHFFFAOYSA-N -1 0 559.066 5.135 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC[C@@H]2Cc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585268203 1071014811 /nfs/dbraw/zinc/01/48/11/1071014811.db2.gz XIKHZDODXVKLQM-GDLZYMKVSA-N -1 0 583.132 5.896 40 0 KKABRM O=C([O-])CN(Cc1cccc(Br)c1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1c(Cl)cccc1Cl ZINC000585268017 1071013574 /nfs/dbraw/zinc/01/35/74/1071013574.db2.gz UJJOXBGDUHJIAL-UHFFFAOYSA-N -1 0 640.365 6.426 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCC(C)C)CC(=O)[O-] ZINC000585268003 1071013614 /nfs/dbraw/zinc/01/36/14/1071013614.db2.gz UCJVDGVASQUOAF-MUUNZHRXSA-N -1 0 549.115 6.138 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585268044 1071013779 /nfs/dbraw/zinc/01/37/79/1071013779.db2.gz UXZYRWAILFMVCH-SSEXGKCCSA-N -1 0 506.042 6.301 40 0 KKABRM CC(C)CCN(CC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585268035 1071013939 /nfs/dbraw/zinc/01/39/39/1071013939.db2.gz UUNUBGYZKAMYOO-UHFFFAOYSA-N -1 0 565.114 5.741 40 0 KKABRM O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CC1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000585268927 1071014113 /nfs/dbraw/zinc/01/41/13/1071014113.db2.gz DRAGMHQTVNVFFH-UHFFFAOYSA-N -1 0 603.572 5.584 40 0 KKABRM CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000585268265 1071015219 /nfs/dbraw/zinc/01/52/19/1071015219.db2.gz YMZMAGWPGKWLLA-UHFFFAOYSA-N -1 0 535.088 5.659 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(F)c3)ccc2O1 ZINC000585268275 1071015270 /nfs/dbraw/zinc/01/52/70/1071015270.db2.gz YVXMLKBQONJUNE-HHHXNRCGSA-N -1 0 526.402 5.642 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])CC(C)C ZINC000585268339 1071015551 /nfs/dbraw/zinc/01/55/51/1071015551.db2.gz ZMRYXBBQDMSPLD-HHHXNRCGSA-N -1 0 535.088 5.748 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000585268088 1071015618 /nfs/dbraw/zinc/01/56/18/1071015618.db2.gz VLXQRNNAVUSPGT-WJOKGBTCSA-N -1 0 538.059 6.875 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585268055 1071015678 /nfs/dbraw/zinc/01/56/78/1071015678.db2.gz VCWDKSSVOGLNNK-MHZLTWQESA-N -1 0 550.841 6.839 40 0 KKABRM Cc1c2ccccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585269825 1071016463 /nfs/dbraw/zinc/01/64/63/1071016463.db2.gz LTIMLYMMFKUBPS-MUUNZHRXSA-N -1 0 587.742 5.691 40 0 KKABRM Cc1c2ccc(C)cc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585269654 1071017170 /nfs/dbraw/zinc/01/71/70/1071017170.db2.gz GQRXVCZATCLJKN-PMERELPUSA-N -1 0 615.796 6.532 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585271626 1071023510 /nfs/dbraw/zinc/02/35/10/1071023510.db2.gz IBETZAATSFVQLC-GDLZYMKVSA-N -1 0 636.214 6.877 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc3cc(Cl)ccc32)cc(C)c1Cl ZINC000585274482 1071030738 /nfs/dbraw/zinc/03/07/38/1071030738.db2.gz YNKVHKMXCYYNIH-OAQYLSRUSA-N -1 0 692.687 6.573 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2ccccc2Cl)c1C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585272915 1071026694 /nfs/dbraw/zinc/02/66/94/1071026694.db2.gz SQIFIBLSSFFXDC-SANMLTNESA-N -1 0 672.631 6.977 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2c(C)cccc2C)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585272706 1071028523 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Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1ccc3c(c1)[C@@H]1O[C@H](c4ccccc4)CC[C@H]1C(C)(C)O3)O[C@@H](C)C(=O)N2 ZINC000585281042 1071037217 /nfs/dbraw/zinc/03/72/17/1071037217.db2.gz VMPNKVLYXCCJSU-ROSABBRASA-N -1 0 576.671 5.213 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)cc3ccccc32)cc(C)c1Cl ZINC000585279010 1071038391 /nfs/dbraw/zinc/03/83/91/1071038391.db2.gz BOJXYIYDLTVQHZ-HXUWFJFHSA-N -1 0 596.105 5.527 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c12 ZINC000585281324 1071038789 /nfs/dbraw/zinc/03/87/89/1071038789.db2.gz YUSWMVGZNGBRIG-UHFFFAOYSA-N -1 0 596.105 5.447 40 0 KKABRM CC1(C)Oc2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2[C@@H]2O[C@H](Cc3ccc(F)cc3)CC[C@H]21 ZINC000585279977 1071038845 /nfs/dbraw/zinc/03/88/45/1071038845.db2.gz IGEZRSZAXVSUFV-AUFCLJJTSA-N -1 0 704.842 5.941 40 0 KKABRM CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409075517 1071069097 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1071083973 /nfs/dbraw/zinc/08/39/73/1071083973.db2.gz DJXDCXDQWMBDTF-UHFFFAOYSA-N -1 0 648.590 6.254 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000408920680 1071100818 /nfs/dbraw/zinc/10/08/18/1071100818.db2.gz KHZTXQJKAIOLJF-BYHQVZLYSA-N -1 0 638.403 5.139 40 0 KKABRM O=C([O-])CCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000575449260 1071126112 /nfs/dbraw/zinc/12/61/12/1071126112.db2.gz UMKSBNGFOOPQCJ-UHFFFAOYSA-N -1 0 548.617 5.377 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408927326 1071198569 /nfs/dbraw/zinc/19/85/69/1071198569.db2.gz POVPVKDWUTYUIA-GLSAMTQTSA-N -1 0 717.379 5.017 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000408935244 1071224074 /nfs/dbraw/zinc/22/40/74/1071224074.db2.gz NBFMWOKCXAIRLX-OYKKKHCWSA-N -1 0 672.497 5.951 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1OCC ZINC000110708337 1071242581 /nfs/dbraw/zinc/24/25/81/1071242581.db2.gz ARRFSWDGPSTGFW-IRJMIRDBSA-N -1 0 507.718 6.669 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)cc1OCC ZINC000110708359 1071242590 /nfs/dbraw/zinc/24/25/90/1071242590.db2.gz DXSZGUDESPWTOF-AKWGVZKHSA-N -1 0 507.718 6.525 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccc(C(=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC ZINC000408933287 1071243796 /nfs/dbraw/zinc/24/37/96/1071243796.db2.gz AHMDZMVVKRSVPO-SXSMZTLPSA-N -1 0 693.174 5.145 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408946974 1071264368 /nfs/dbraw/zinc/26/43/68/1071264368.db2.gz ZWPKRLWUJMZSSH-UAMLYEQYSA-N -1 0 677.175 5.525 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCc5ccc(C(=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC ZINC000408956152 1071379931 /nfs/dbraw/zinc/37/99/31/1071379931.db2.gz YVYDTJSJYMWMBG-JNNIQXQOSA-N -1 0 737.625 5.254 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408703335 1071445035 /nfs/dbraw/zinc/44/50/35/1071445035.db2.gz FFMOGHNBSKLLFM-RUZDIDTESA-N -1 0 585.132 5.624 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714989 1071470906 /nfs/dbraw/zinc/47/09/06/1071470906.db2.gz UCPVFBVPXRXGAZ-UHFFFAOYSA-N -1 0 537.707 5.011 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714981 1071470945 /nfs/dbraw/zinc/47/09/45/1071470945.db2.gz SOJLLOZVITYHMT-NRFANRHFSA-N -1 0 551.734 5.572 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1OC ZINC000408714578 1071476260 /nfs/dbraw/zinc/47/62/60/1071476260.db2.gz GWPBICCXELSFAC-UHFFFAOYSA-N -1 0 611.786 5.215 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000408711353 1071498141 /nfs/dbraw/zinc/49/81/41/1071498141.db2.gz LJWTXWIVPWUVHI-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000408710436 1071508395 /nfs/dbraw/zinc/50/83/95/1071508395.db2.gz RYCNMDROUTXWKR-UHFFFAOYSA-N -1 0 546.064 5.448 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408726269 1071513276 /nfs/dbraw/zinc/51/32/76/1071513276.db2.gz MRXGSBKAULJMPD-GXPYYPFNSA-N -1 0 705.368 5.033 40 0 KKABRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000408733533 1071552651 /nfs/dbraw/zinc/55/26/51/1071552651.db2.gz YZGRESDBUGDMAZ-ZJTZAHLKSA-N -1 0 639.557 5.897 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1 ZINC000408995213 1071554203 /nfs/dbraw/zinc/55/42/03/1071554203.db2.gz LHWGSLQODKBQGM-QARYAGPDSA-N -1 0 577.058 5.107 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408993515 1071564380 /nfs/dbraw/zinc/56/43/80/1071564380.db2.gz DRESXBINPPWRQS-CWJUKMOQSA-N -1 0 629.090 5.572 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408992047 1071574750 /nfs/dbraw/zinc/57/47/50/1071574750.db2.gz QGYGUAXBUQRAKH-OINPTKSXSA-N -1 0 625.102 5.856 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409002347 1071641269 /nfs/dbraw/zinc/64/12/69/1071641269.db2.gz TYZSENCYPCMNGP-OINPTKSXSA-N -1 0 641.101 5.556 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409001194 1071646647 /nfs/dbraw/zinc/64/66/47/1071646647.db2.gz VHUQHVRICDVMBN-CWJUKMOQSA-N -1 0 629.090 5.572 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408754632 1071651703 /nfs/dbraw/zinc/65/17/03/1071651703.db2.gz GMELKJKXGWFYEI-GBIJUZDQSA-N -1 0 611.075 5.547 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408997728 1071661668 /nfs/dbraw/zinc/66/16/68/1071661668.db2.gz SMYOIFNUWNPTCM-KUSDHMTMSA-N -1 0 620.683 5.211 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408997791 1071662158 /nfs/dbraw/zinc/66/21/58/1071662158.db2.gz SVXDLPXXOURSSC-ZHGFHMGHSA-N -1 0 590.657 5.202 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408751431 1071670183 /nfs/dbraw/zinc/67/01/83/1071670183.db2.gz ZJMGVFCWRZPXSV-UHFFFAOYSA-N -1 0 578.307 7.064 40 0 KKABRM O=C([O-])c1ccc(CSc2nc3ccc(N4C(=O)c5c(c(Br)c(Br)c(Br)c5Br)C4=O)cc3s2)cc1 ZINC000408751263 1071671598 /nfs/dbraw/zinc/67/15/98/1071671598.db2.gz YOCQEZQZDXSYIM-UHFFFAOYSA-N -1 0 762.093 8.137 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409015494 1071671881 /nfs/dbraw/zinc/67/18/81/1071671881.db2.gz BDQQQSQZVLHZRY-DSZCBWBRSA-N -1 0 661.574 5.285 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000408750358 1071677185 /nfs/dbraw/zinc/67/71/85/1071677185.db2.gz LUPRRUPLUBDDRV-DHIUTWEWSA-N -1 0 530.671 6.768 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 ZINC000408750180 1071678293 /nfs/dbraw/zinc/67/82/93/1071678293.db2.gz LEVNSRQJKWEVQO-UHFFFAOYSA-N -1 0 779.124 8.028 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408749888 1071680992 /nfs/dbraw/zinc/68/09/92/1071680992.db2.gz JURTZZHYPQPTON-HZPDHXFCSA-N -1 0 518.060 5.818 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)[O-])cc3s2)cc1Cl ZINC000408750195 1071678813 /nfs/dbraw/zinc/67/88/13/1071678813.db2.gz LLDBPRBXPXQTQF-IAGOWNOFSA-N -1 0 518.060 5.818 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409013636 1071679741 /nfs/dbraw/zinc/67/97/41/1071679741.db2.gz CFYYOHKKEHNDSH-VPQGPDHMSA-N -1 0 604.732 5.050 40 0 KKABRM CCCSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749193 1071686781 /nfs/dbraw/zinc/68/67/81/1071686781.db2.gz FJXJOAWNXYZWMB-UHFFFAOYSA-N -1 0 688.055 7.799 40 0 KKABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000409011743 1071686196 /nfs/dbraw/zinc/68/61/96/1071686196.db2.gz IGTHQTWAFUZNLC-MQMKENTISA-N -1 0 578.437 5.113 40 0 KKABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000409009869 1071693691 /nfs/dbraw/zinc/69/36/91/1071693691.db2.gz CCURMFTWYOPHRO-NNLQFVHNSA-N -1 0 524.378 5.259 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC ZINC000409017283 1071704396 /nfs/dbraw/zinc/70/43/96/1071704396.db2.gz YGYKUMWCQUCBPM-GKTKDVHMSA-N -1 0 819.468 5.460 40 0 KKABRM COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409024361 1071712262 /nfs/dbraw/zinc/71/22/62/1071712262.db2.gz XJMUGOFCYUQBRE-MIUGUJGPSA-N -1 0 770.667 5.799 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409018857 1071731757 /nfs/dbraw/zinc/73/17/57/1071731757.db2.gz XBEIHMQDIATKSC-JLKMOJGBSA-N -1 0 768.626 5.478 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409017553 1071736036 /nfs/dbraw/zinc/73/60/36/1071736036.db2.gz MGMNLPRFGRUNIO-IMUCPKNRSA-N -1 0 775.596 5.903 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409018443 1071733163 /nfs/dbraw/zinc/73/31/63/1071733163.db2.gz MEKSGVLWZBVBPW-FZEVDNDPSA-N -1 0 782.609 5.198 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034752 1071758018 /nfs/dbraw/zinc/75/80/18/1071758018.db2.gz QYENWEMBSMFKMR-FZEVDNDPSA-N -1 0 894.522 6.081 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000409034930 1071756897 /nfs/dbraw/zinc/75/68/97/1071756897.db2.gz OTJDNYXUFFVGQM-LCQSEVKBSA-N -1 0 665.562 5.616 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1 ZINC000409034487 1071760876 /nfs/dbraw/zinc/76/08/76/1071760876.db2.gz NXXVNUZHDIMTGX-QTTRZTASSA-N -1 0 607.084 5.199 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)sc2=N1 ZINC000409032485 1071778570 /nfs/dbraw/zinc/77/85/70/1071778570.db2.gz JRAGGIOBMKXGAL-ZSOQTWPFSA-N -1 0 639.941 5.011 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000409032440 1071780563 /nfs/dbraw/zinc/78/05/63/1071780563.db2.gz CCGWCBZWRYLQLM-ITNPZBTBSA-N -1 0 691.600 5.627 40 0 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CC[C@@H](C)Oc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccc(OC)c(OC)c3)CC2=Nc2ccccc2N1C(=O)CCC(=O)[O-] ZINC000001322217 551642018 /nfs/dbraw/zinc/64/20/18/551642018.db2.gz MSAZXDIFZLFFSS-XZJQHNODSA-N -1 0 598.696 7.296 40 0 KKABRM O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000003015233 552260847 /nfs/dbraw/zinc/26/08/47/552260847.db2.gz DSGGHPJPSLAMPP-UHFFFAOYSA-N -1 0 500.201 5.809 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1 ZINC000003328355 552358295 /nfs/dbraw/zinc/35/82/95/552358295.db2.gz ZWFDWTPIECWCLY-UHFFFAOYSA-N -1 0 567.387 6.354 40 0 KKABRM COc1c(CC=C(C)C)c([O-])c([C@H](CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O ZINC000003914600 552421889 /nfs/dbraw/zinc/42/18/89/552421889.db2.gz KLFWXYAHGSXKAW-JOCHJYFZSA-N -1 0 554.680 6.824 40 0 biogenic,in-vitro KKABRM CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)[O-] ZINC000003930629 552422746 /nfs/dbraw/zinc/42/27/46/552422746.db2.gz YFIZRWPXUYFCSN-UHFFFAOYSA-N -1 0 544.619 8.052 40 0 investigational KKABRM CC(C)c1c(C(=O)Nc2ccc(O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000003932191 552422863 /nfs/dbraw/zinc/42/28/63/552422863.db2.gz SOZOATLLFFVAPM-KAYWLYCHSA-N -1 0 574.649 6.019 40 0 world KKABRM O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000003947406 552423416 /nfs/dbraw/zinc/42/34/16/552423416.db2.gz GQZUMHBXRLZLNV-UHFFFAOYSA-N -1 0 555.654 6.167 40 0 KKABRM CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)[O-])c1I ZINC000004215131 552449803 /nfs/dbraw/zinc/44/98/03/552449803.db2.gz CWRBDUIQDIHWJZ-SOFGYWHQSA-N -1 0 639.009 5.117 40 0 in-man KKABRM CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@@H]1O[C@](CC)([C@@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@H]1C ZINC000005189646 552494516 /nfs/dbraw/zinc/49/45/16/552494516.db2.gz BBMULGJBVDDDNI-KUGRNPAUSA-N -1 0 590.798 5.842 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1F)c1ccc(Cl)cc1 ZINC000008810140 553148187 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6.470 40 0 KKABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000016431534 553563324 /nfs/dbraw/zinc/56/33/24/553563324.db2.gz XJKWUHBHSINLKX-UHFFFAOYSA-N -1 0 508.191 5.190 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc2ccccc21 ZINC000016526245 553567185 /nfs/dbraw/zinc/56/71/85/553567185.db2.gz KAYIAIOJRBLGOK-UHFFFAOYSA-N -1 0 508.191 5.190 40 0 KKABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3sc4nc(-c5ccccc5)cn4c3C)cc2)c1C ZINC000016740410 553579412 /nfs/dbraw/zinc/57/94/12/553579412.db2.gz TZLOSZJEECPAHQ-UHFFFAOYSA-N -1 0 507.597 5.029 40 0 KKABRM COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c2ccccc2)cc1 ZINC000020452247 553651589 /nfs/dbraw/zinc/65/15/89/553651589.db2.gz IQOORIAWCVILHW-NLRVBDNBSA-N -1 0 514.607 5.082 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)ccc1Cl ZINC000020452791 553651976 /nfs/dbraw/zinc/65/19/76/553651976.db2.gz LSLKMEPDLMIDFD-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM COC(=O)C(=C([O-])C(=O)Nc1ccccc1OC)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000073352749 553653609 /nfs/dbraw/zinc/65/36/09/553653609.db2.gz OVMHGDGCPAZSJH-AREMUKBSSA-N -1 0 552.612 5.136 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1Cl ZINC000020490527 553660335 /nfs/dbraw/zinc/66/03/35/553660335.db2.gz RGMUIVGFPRQQDM-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000082170808 553674107 /nfs/dbraw/zinc/67/41/07/553674107.db2.gz XVPMCOPXSGWHBE-ROJLCIKYSA-N -1 0 654.764 5.882 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C=C[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000085341103 553678584 /nfs/dbraw/zinc/67/85/84/553678584.db2.gz QMLODXBXGHKIPQ-LEWLRDGCSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)n1 ZINC000020108858 553691694 /nfs/dbraw/zinc/69/16/94/553691694.db2.gz FSKVYGDJUYUEFZ-HAVVHWLPSA-N -1 0 504.999 5.419 40 0 KKABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1OC ZINC000022531860 553745423 /nfs/dbraw/zinc/74/54/23/553745423.db2.gz ZFBLPMGNZGAZPU-QGZVFWFLSA-N -1 0 503.020 5.266 40 0 KKABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1OC ZINC000022531864 553745433 /nfs/dbraw/zinc/74/54/33/553745433.db2.gz ZFBLPMGNZGAZPU-KRWDZBQOSA-N -1 0 503.020 5.266 40 0 KKABRM COc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000001483556 561675852 /nfs/dbraw/zinc/67/58/52/561675852.db2.gz GHBCIXGRCZIPNQ-HHHXNRCGSA-N -1 0 507.586 5.444 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000097954499 553823502 /nfs/dbraw/zinc/82/35/02/553823502.db2.gz KJDHSCHCWVWFPI-DTXPUJKBSA-N -1 0 544.648 6.104 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000097954473 553823539 /nfs/dbraw/zinc/82/35/39/553823539.db2.gz FHDYXOUHSLSYQA-ULNSLHSMSA-N -1 0 530.621 5.714 40 0 KKABRM CN(C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@@](=O)([O-])O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000027872338 553836751 /nfs/dbraw/zinc/83/67/51/553836751.db2.gz GNOZQRKYZJSIPZ-UMSFTDKQSA-N -1 0 620.642 6.472 40 0 in-vitro KKABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1OC ZINC000030872943 553860400 /nfs/dbraw/zinc/86/04/00/553860400.db2.gz USRWEBGYWXXXPF-KRWDZBQOSA-N -1 0 503.020 5.266 40 0 KKABRM Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000032116356 553864695 /nfs/dbraw/zinc/86/46/95/553864695.db2.gz AAFIVNGUZNHAHR-UHFFFAOYSA-N -1 0 512.385 5.163 40 0 KKABRM Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116407 553864888 /nfs/dbraw/zinc/86/48/88/553864888.db2.gz YTZVBCQVLBDQOP-UHFFFAOYSA-N -1 0 512.385 5.163 40 0 KKABRM O=C([O-])CCC(=O)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097983214 554007921 /nfs/dbraw/zinc/00/79/21/554007921.db2.gz SZZCNJIYMVEXHD-WTNMVAAHSA-N -1 0 546.259 6.199 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(Cl)c(C(=O)[O-])c4)C(=O)[C@H]23)cc1 ZINC000098006793 554062063 /nfs/dbraw/zinc/06/20/63/554062063.db2.gz BOQDIKNILWFWLP-MDAVEWACSA-N -1 0 696.155 7.244 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(Cl)c(C(=O)[O-])c4)C(=O)[C@@H]23)cc1 ZINC000098006792 554062111 /nfs/dbraw/zinc/06/21/11/554062111.db2.gz BOQDIKNILWFWLP-MXIXXERJSA-N -1 0 696.155 7.244 40 0 KKABRM COc1cc(OC)c([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(Cl)c(Cl)c3)[C@H]2C)cc1OC ZINC000098007948 554065051 /nfs/dbraw/zinc/06/50/51/554065051.db2.gz VXITZFYYXWQHSG-KHFQTWQWSA-N -1 0 581.290 7.415 40 0 KKABRM COc1cc(OC)c([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]2C)cc1OC ZINC000098007949 554065087 /nfs/dbraw/zinc/06/50/87/554065087.db2.gz VXITZFYYXWQHSG-HJHHKFSJSA-N -1 0 581.290 7.415 40 0 KKABRM COc1c(N2CCN(C(=S)Nc3sc(C(=O)OC(C)C)c(C)c3C(=O)OC(C)C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000098008264 554067169 /nfs/dbraw/zinc/06/71/69/554067169.db2.gz OEGPODQORCQIAF-KRWDZBQOSA-N -1 0 702.827 5.590 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc4ccccc43)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000098046018 554135200 /nfs/dbraw/zinc/13/52/00/554135200.db2.gz PGQXRJQFWNBJMS-FGUUHEIUSA-N -1 0 607.468 5.273 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc(COc2ccccc2)c1 ZINC000100007417 554178573 /nfs/dbraw/zinc/17/85/73/554178573.db2.gz DTBCBVDLVZWXIY-UHFFFAOYSA-N -1 0 564.255 5.616 40 0 KKABRM CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1 ZINC000100007821 554179052 /nfs/dbraw/zinc/17/90/52/554179052.db2.gz ZTDYCOXOVKYJPJ-UHFFFAOYSA-N -1 0 526.396 5.075 40 0 KKABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100008243 554179562 /nfs/dbraw/zinc/17/95/62/554179562.db2.gz AOSOPGDOYUGXDD-UHFFFAOYSA-N -1 0 514.184 5.841 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1[C@H](O)[C@@H](O)C(=O)CC(=O)CC(=O)[O-] ZINC000100070418 554200936 /nfs/dbraw/zinc/20/09/36/554200936.db2.gz UVDUPWCOLXAAMP-CQTOTRCISA-N -1 0 586.616 5.192 40 0 in-vitro KKABRM COc1ccc(-c2nc(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3[n-]2)cc1COc1ccc(C)cc1 ZINC000036611052 554225597 /nfs/dbraw/zinc/22/55/97/554225597.db2.gz QJNHFTSUTSFTPD-UHFFFAOYSA-N -1 0 511.525 6.423 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(F)cc3)[C@H]3CCc5ccccc5[C@@H]3N=4)o2)cc1Cl ZINC000100140696 554227873 /nfs/dbraw/zinc/22/78/73/554227873.db2.gz RMMVAJBTTREWPU-BAJCCRMZSA-N -1 0 585.056 6.016 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cccc(C(=O)[O-])c5C)o4)c(=O)n32)cc1 ZINC000100237935 554259158 /nfs/dbraw/zinc/25/91/58/554259158.db2.gz IGODYQFTAVXBJI-CRCYZHLCSA-N -1 0 588.707 5.175 40 0 KKABRM COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000038752896 554275754 /nfs/dbraw/zinc/27/57/54/554275754.db2.gz BEBFRODYRFZEQM-RUZDIDTESA-N -1 0 515.075 6.283 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c([O-])c(Br)c4)c(=O)n32)cc1 ZINC000100304699 554293071 /nfs/dbraw/zinc/29/30/71/554293071.db2.gz JWNIBSINWBDNOM-XPCGLTFESA-N -1 0 610.917 5.004 40 0 KKABRM COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100308801 554297584 /nfs/dbraw/zinc/29/75/84/554297584.db2.gz JEESWQQWMHNGPF-UHFFFAOYSA-N -1 0 532.803 5.752 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000100308989 554297883 /nfs/dbraw/zinc/29/78/83/554297883.db2.gz ZJWPNZAMUBTARU-UHFFFAOYSA-N -1 0 613.287 7.112 40 0 KKABRM COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1Cl ZINC000100309238 554298218 /nfs/dbraw/zinc/29/82/18/554298218.db2.gz OHAHOWAJYQIIBW-UHFFFAOYSA-N -1 0 532.803 5.752 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100309828 554299335 /nfs/dbraw/zinc/29/93/35/554299335.db2.gz JEPUAXHVDNKYOO-UHFFFAOYSA-N -1 0 544.188 7.782 40 0 KKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cc(I)ccc1Cl ZINC000100310903 554300559 /nfs/dbraw/zinc/30/05/59/554300559.db2.gz NBZJXOSIIADVFR-UHFFFAOYSA-N -1 0 531.369 5.428 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(COc2ccccc2)cc1 ZINC000100311071 554300607 /nfs/dbraw/zinc/30/06/07/554300607.db2.gz NDOSJKWUZFAMHI-UHFFFAOYSA-N -1 0 574.456 6.669 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1Br ZINC000100311305 554300936 /nfs/dbraw/zinc/30/09/36/554300936.db2.gz VDVFUCAMSZDGNL-UHFFFAOYSA-N -1 0 591.281 6.251 40 0 KKABRM O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100311327 554300978 /nfs/dbraw/zinc/30/09/78/554300978.db2.gz QFKPMDYHUSWERS-UHFFFAOYSA-N -1 0 548.871 6.222 40 0 KKABRM CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000044839323 554303864 /nfs/dbraw/zinc/30/38/64/554303864.db2.gz ANXMDWBGMWDSDC-SANMLTNESA-N -1 0 504.608 5.754 40 0 KKABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000044844026 554304127 /nfs/dbraw/zinc/30/41/27/554304127.db2.gz CHXNPOAQNQELGH-RUZDIDTESA-N -1 0 520.607 5.454 40 0 KKABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000044884980 554307942 /nfs/dbraw/zinc/30/79/42/554307942.db2.gz YDFXZUQREZAQQV-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000049823044 554326506 /nfs/dbraw/zinc/32/65/06/554326506.db2.gz RZHJGXXCTIXCRI-HLWIYMQRSA-N -1 0 618.855 8.032 40 0 biogenic KKABRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000059662953 554421085 /nfs/dbraw/zinc/42/10/85/554421085.db2.gz HASRIPWUGSAWNO-CMKKOEAFSA-N -1 0 595.663 5.523 40 0 KKABRM O=C([O-])c1cc(NC(=O)c2cc(Br)cc(Br)c2I)ccc1Cl ZINC000059825592 554431900 /nfs/dbraw/zinc/43/19/00/554431900.db2.gz QXEQHWCTIWEKQD-UHFFFAOYSA-N -1 0 559.379 5.420 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1 ZINC000059853675 554454891 /nfs/dbraw/zinc/45/48/91/554454891.db2.gz NFPGIVBHRWJIGK-UHFFFAOYSA-N -1 0 561.103 7.230 40 0 KKABRM CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059858084 554455350 /nfs/dbraw/zinc/45/53/50/554455350.db2.gz SKVCDKVQJGOWND-UHFFFAOYSA-N -1 0 609.726 5.037 40 0 KKABRM O=C([O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000059865768 554456698 /nfs/dbraw/zinc/45/66/98/554456698.db2.gz IKHNVATUHWDNGI-UHFFFAOYSA-N -1 0 578.112 6.741 40 0 KKABRM CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)c2ccc(C)cc2)cc1 ZINC000059884413 554462468 /nfs/dbraw/zinc/46/24/68/554462468.db2.gz VUDBWMNUVTZUSF-UHFFFAOYSA-N -1 0 623.753 5.346 40 0 KKABRM O=C([O-])C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000100747071 554465349 /nfs/dbraw/zinc/46/53/49/554465349.db2.gz CVNXLOCCQJWWDU-UHFFFAOYSA-N -1 0 552.566 5.647 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1 ZINC000059923315 554473277 /nfs/dbraw/zinc/47/32/77/554473277.db2.gz VBLGLTFYWOPBAR-UHFFFAOYSA-N -1 0 534.663 5.318 40 0 KKABRM Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000059924769 554476127 /nfs/dbraw/zinc/47/61/27/554476127.db2.gz DEXNKGQZNKNCED-UHFFFAOYSA-N -1 0 612.733 5.839 40 0 KKABRM CC(C)(C)OC(=O)C(CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)OC(C)(C)C ZINC000059976415 554484947 /nfs/dbraw/zinc/48/49/47/554484947.db2.gz ZOPMZGXKAGMVIS-VWLOTQADSA-N -1 0 553.652 5.448 40 0 KKABRM CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000060028307 554492103 /nfs/dbraw/zinc/49/21/03/554492103.db2.gz DMWXRTVTCTYYLJ-UHFFFAOYSA-N -1 0 582.729 5.072 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000060028333 554492285 /nfs/dbraw/zinc/49/22/85/554492285.db2.gz JIIRANJSGBSCJR-UHFFFAOYSA-N -1 0 541.673 6.598 40 0 KKABRM COc1cc([C@@H]2CC(c3c(=O)[nH]c4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCC(=O)[O-])cc(OC)c1OC ZINC000100857229 554493628 /nfs/dbraw/zinc/49/36/28/554493628.db2.gz LXYNPJYHZRGSPM-QHCPKHFHSA-N -1 0 590.032 5.829 40 0 KKABRM Cc1cccc(C)c1-n1c(=O)c2[n-][nH]n(CC(=O)N3N=C4C(=Cc5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)c=2c1=O ZINC000100859930 554494674 /nfs/dbraw/zinc/49/46/74/554494674.db2.gz SIHCFOWGAZVRBA-XYRDXDEASA-N -1 0 572.669 5.420 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000060043100 554497204 /nfs/dbraw/zinc/49/72/04/554497204.db2.gz OUHMEYJBYQIMPU-MUUNZHRXSA-N -1 0 579.103 5.562 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000062714835 554508065 /nfs/dbraw/zinc/50/80/65/554508065.db2.gz NRTHHANQWXRQNS-UFSNDUKISA-N -1 0 500.378 5.406 40 0 KKABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)CCCCCCCCC(=O)[C@@H]1C(C)=NN(c2ccccc2)C1=O ZINC000100933401 554528303 /nfs/dbraw/zinc/52/83/03/554528303.db2.gz ZYPSFKRXKMIEEW-HNRBIFIRSA-N -1 0 514.626 5.323 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(=O)C[C@@H](O)CC(=O)[O-] ZINC000067664895 554533009 /nfs/dbraw/zinc/53/30/09/554533009.db2.gz HIWOZSQQGYAAGY-HHHXNRCGSA-N -1 0 556.634 6.522 40 0 in-vitro KKABRM CC(=O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 ZINC000067665215 554533221 /nfs/dbraw/zinc/53/32/21/554533221.db2.gz DYLOVNSFPNMSRY-OTVRWNPNSA-N -1 0 570.154 8.923 40 0 in-vitro KKABRM CCC(=O)O[C@@H](O[P@](=O)(CCCCC1CCCCC1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C ZINC000067665078 554533302 /nfs/dbraw/zinc/53/33/02/554533302.db2.gz KSUYICUAXMTOAL-XYGFDPSESA-N -1 0 569.720 6.849 40 0 in-vitro KKABRM O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000100971827 554544050 /nfs/dbraw/zinc/54/40/50/554544050.db2.gz MNRIVXVRXYGEBH-WHSBFGAESA-N -1 0 533.993 5.229 40 0 KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4o3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988489 554549165 /nfs/dbraw/zinc/54/91/65/554549165.db2.gz UYOVXXJGFKEGDR-UHFFFAOYSA-N -1 0 528.542 5.663 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccccc5)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102000008 554865862 /nfs/dbraw/zinc/86/58/62/554865862.db2.gz KIUZNQOLRANPCB-JSTZHEHESA-N -1 0 632.721 5.600 40 0 KKABRM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C1=O ZINC000102148232 554889414 /nfs/dbraw/zinc/88/94/14/554889414.db2.gz FDCZYOXXXBUMBF-HBMCJLEFSA-N -1 0 531.417 5.509 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)[O-])C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000102806952 555073439 /nfs/dbraw/zinc/07/34/39/555073439.db2.gz UWRNPJWINMCXCL-ZRYZNBGTSA-N -1 0 590.845 8.801 40 0 KKABRM O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(=C([O-])c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 ZINC000102942266 555170447 /nfs/dbraw/zinc/17/04/47/555170447.db2.gz KFNAOMPDUGIGJS-KNQAVFIVSA-N -1 0 536.289 5.931 40 0 KKABRM Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C([O-])=CC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000102967540 555180443 /nfs/dbraw/zinc/18/04/43/555180443.db2.gz BJEIQZSENBNLIJ-UHFFFAOYSA-N -1 0 575.477 7.059 40 0 KKABRM O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102986402 555190913 /nfs/dbraw/zinc/19/09/13/555190913.db2.gz YFPQDFKNYCNEGQ-OZXSUGGESA-N -1 0 552.797 6.718 40 0 KKABRM COc1cccc(-c2cc(-c3cc(CCC(=O)[O-])ccc3OCc3cccc(Cl)c3)nn2Cc2ccccc2)c1OC ZINC000103298825 555355089 /nfs/dbraw/zinc/35/50/89/555355089.db2.gz WZJXNEUMOMNTHN-UHFFFAOYSA-N -1 0 583.084 7.532 40 0 KKABRM COc1c(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc2ccccc2c1Br ZINC000103644555 555460420 /nfs/dbraw/zinc/46/04/20/555460420.db2.gz DPDGLLPAYXPDLD-UHFFFAOYSA-N -1 0 538.217 5.198 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)sc2c1 ZINC000103771344 555475317 /nfs/dbraw/zinc/47/53/17/555475317.db2.gz HFFBLAWURJZSEO-UHFFFAOYSA-N -1 0 536.634 6.793 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000103791743 555481335 /nfs/dbraw/zinc/48/13/35/555481335.db2.gz UHCMAVFKEDWGHK-QPJBPQEWSA-N -1 0 536.634 5.338 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C=C[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2C1 ZINC000248337863 560036727 /nfs/dbraw/zinc/03/67/27/560036727.db2.gz QMLODXBXGHKIPQ-QOZIMJPOSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM CC(C)c1c(C(=O)Nc2ccc(O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)[O-] ZINC000059719687 562702185 /nfs/dbraw/zinc/70/21/85/562702185.db2.gz SOZOATLLFFVAPM-SVBPBHIXSA-N -1 0 574.649 6.019 40 0 world KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000103865423 571367963 /nfs/dbraw/zinc/36/79/63/571367963.db2.gz GRMJUJSUJNNJOG-DDIUQFJASA-N -1 0 619.699 5.458 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000103904464 571369333 /nfs/dbraw/zinc/36/93/33/571369333.db2.gz IWMLVVJKGDELLK-AOFXREQWSA-N -1 0 624.759 5.979 40 0 KKABRM O=c1/c(=C/c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000104656044 571383892 /nfs/dbraw/zinc/38/38/92/571383892.db2.gz ZFJKJPKGKLWOJD-IZBTWGKQSA-N -1 0 584.322 6.094 40 0 KKABRM O=c1/c(=C\c2cc(Br)cc(Br)c2[O-])sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104660010 571384885 /nfs/dbraw/zinc/38/48/85/571384885.db2.gz LSGDVBDKXYCCTE-LYRGBEMXSA-N -1 0 594.328 5.549 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1 ZINC000104676590 571385094 /nfs/dbraw/zinc/38/50/94/571385094.db2.gz RMDRJICWNVADLJ-HDFSHUSISA-N -1 0 584.694 5.660 40 0 KKABRM O=S(=O)([O-])c1ccc(Nc2ccc(C(O)(c3ccc(Nc4ccccc4)cc3)c3ccc(Nc4ccccc4)cc3)cc2)cc1 ZINC000104830084 571386713 /nfs/dbraw/zinc/38/67/13/571386713.db2.gz TYPVOQNYACHVQA-UHFFFAOYSA-N -1 0 613.739 8.448 40 0 KKABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)s1)c1ccc(Cl)cc1 ZINC000222746993 571392626 /nfs/dbraw/zinc/39/26/26/571392626.db2.gz USIRGFXNDJWDGR-UHFFFAOYSA-N -1 0 503.030 5.396 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000105307031 571394395 /nfs/dbraw/zinc/39/43/95/571394395.db2.gz GWRQNEKZNCBGCI-FYWRMAATSA-N -1 0 524.071 5.704 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)cc1 ZINC000105454642 571404964 /nfs/dbraw/zinc/40/49/64/571404964.db2.gz YAXPFZHVKPDEFR-UHFFFAOYSA-N -1 0 563.701 5.774 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)cc2)c(OC)c1 ZINC000105895178 571409279 /nfs/dbraw/zinc/40/92/79/571409279.db2.gz FVLWYPIHROTIRG-LJAQVGFWSA-N -1 0 593.683 5.124 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000106461957 571412601 /nfs/dbraw/zinc/41/26/01/571412601.db2.gz UVOPTIWMHSQJEQ-UHFFFAOYSA-N -1 0 522.508 5.913 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(I)cc4)C3=O)o2)cc1Cl ZINC000106752781 571417626 /nfs/dbraw/zinc/41/76/26/571417626.db2.gz LLKYEDHUCUXRIQ-GRSHGNNSSA-N -1 0 565.772 6.139 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000107601723 571420371 /nfs/dbraw/zinc/42/03/71/571420371.db2.gz DESYCNUXFDXUOC-UHFFFAOYSA-N -1 0 576.483 5.847 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c(C)c1 ZINC000107578852 571420429 /nfs/dbraw/zinc/42/04/29/571420429.db2.gz KLFPUBKTPHKVET-UHFFFAOYSA-N -1 0 541.497 6.213 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c(C)c1 ZINC000107752794 571420973 /nfs/dbraw/zinc/42/09/73/571420973.db2.gz YBZMVESHZLZFSU-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2C)c1 ZINC000107879510 571421563 /nfs/dbraw/zinc/42/15/63/571421563.db2.gz IBMVQXGONDLQOG-UHFFFAOYSA-N -1 0 563.701 5.774 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1 ZINC000108313037 571423091 /nfs/dbraw/zinc/42/30/91/571423091.db2.gz IQFFLPDTBAMTTC-UHFFFAOYSA-N -1 0 541.456 7.456 40 0 KKABRM CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057249 571426726 /nfs/dbraw/zinc/42/67/26/571426726.db2.gz PGQIIJXDFIJNPP-RUZDIDTESA-N -1 0 511.087 6.518 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)c(C)c1 ZINC000109151568 571428611 /nfs/dbraw/zinc/42/86/11/571428611.db2.gz UHEWASWXRXQNOE-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c1 ZINC000109321135 571429032 /nfs/dbraw/zinc/42/90/32/571429032.db2.gz MWMNDJSXBXLGDA-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccccc3SCc3ccc(Cl)cc3)s2)cc1 ZINC000223103005 571431481 /nfs/dbraw/zinc/43/14/81/571431481.db2.gz YRGRSHZYCBLWDT-UHFFFAOYSA-N -1 0 531.084 5.845 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1 ZINC000111470493 571433163 /nfs/dbraw/zinc/43/31/63/571433163.db2.gz KQMDJIOTQXPMHR-HDFSHUSISA-N -1 0 584.694 5.660 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1F)c1ccc(Cl)cc1Cl ZINC000113509859 571439360 /nfs/dbraw/zinc/43/93/60/571439360.db2.gz AOMIZDIRDVHKHF-UHFFFAOYSA-N -1 0 547.460 7.337 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(C)c4)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000113620858 571441144 /nfs/dbraw/zinc/44/11/44/571441144.db2.gz WQZLJWVRINQWPV-UHFFFAOYSA-N -1 0 609.726 5.032 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000118919046 571445451 /nfs/dbraw/zinc/44/54/51/571445451.db2.gz ATIQTHDLWUOXDT-AAHCOECOSA-N -1 0 576.734 5.584 40 0 KKABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C ZINC000139817888 571453942 /nfs/dbraw/zinc/45/39/42/571453942.db2.gz OMSXHLDSXZYKTC-HXUWFJFHSA-N -1 0 550.468 5.161 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000139982305 571454335 /nfs/dbraw/zinc/45/43/35/571454335.db2.gz IXEWMRQZRZNGDY-UHFFFAOYSA-N -1 0 610.928 6.501 40 0 KKABRM COc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000150339635 571457570 /nfs/dbraw/zinc/45/75/70/571457570.db2.gz RWXYQHDPFNGLFW-KXQOOQHDSA-N -1 0 649.747 7.266 40 0 KKABRM COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1C(C)C ZINC000223303202 571457871 /nfs/dbraw/zinc/45/78/71/571457871.db2.gz JOAYKWWOVJKUJU-HXUWFJFHSA-N -1 0 529.102 6.689 40 0 KKABRM COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1C(C)C ZINC000223302936 571457901 /nfs/dbraw/zinc/45/79/01/571457901.db2.gz MJLKHDQJHYSOLK-HXUWFJFHSA-N -1 0 529.102 6.689 40 0 KKABRM Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)[O-] ZINC000150341398 571458187 /nfs/dbraw/zinc/45/81/87/571458187.db2.gz ZYJBPNXSXXUIJV-UHFFFAOYSA-N -1 0 753.976 5.319 40 0 KKABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cc(I)cc(I)c2Br)ccc1Cl ZINC000150341585 571458237 /nfs/dbraw/zinc/45/82/37/571458237.db2.gz OLUXBEYOSMPTEW-UHFFFAOYSA-N -1 0 665.472 5.137 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000150342299 571458502 /nfs/dbraw/zinc/45/85/02/571458502.db2.gz YLSCTXBCWZLJOK-UHFFFAOYSA-N -1 0 621.021 5.028 40 0 KKABRM CCCCCCOc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)[O-])cc1 ZINC000150342317 571458539 /nfs/dbraw/zinc/45/85/39/571458539.db2.gz DAYIUYVQTQNHFS-UHFFFAOYSA-N -1 0 652.292 5.680 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000150342446 571458594 /nfs/dbraw/zinc/45/85/94/571458594.db2.gz NVFOFAJTZQNWNR-UHFFFAOYSA-N -1 0 681.087 5.637 40 0 KKABRM O=C([O-])c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl ZINC000150353158 571462624 /nfs/dbraw/zinc/46/26/24/571462624.db2.gz WYTPQEDFYWRNGY-JNYDDLKDSA-N -1 0 704.993 8.534 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O)Nc1cccc2ccccc21 ZINC000150355919 571463179 /nfs/dbraw/zinc/46/31/79/571463179.db2.gz BIDIUDBJYBMEQG-VCHYOVAHSA-N -1 0 656.239 5.430 40 0 KKABRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)cc1 ZINC000150367010 571464948 /nfs/dbraw/zinc/46/49/48/571464948.db2.gz OKVXQJRRRSILSR-MDAVEWACSA-N -1 0 689.676 6.031 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000150383184 571467573 /nfs/dbraw/zinc/46/75/73/571467573.db2.gz YMIDUUPHUHSFKD-ROJLCIKYSA-N -1 0 667.828 5.533 40 0 KKABRM CCOc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(CC)cc5)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000150393840 571475274 /nfs/dbraw/zinc/47/52/74/571475274.db2.gz NUJNPRJBKCIGMP-GKHMRXBISA-N -1 0 660.775 6.163 40 0 KKABRM COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000223441590 571477137 /nfs/dbraw/zinc/47/71/37/571477137.db2.gz NHNOVOCZXUHLOB-RPBOFIJWSA-N -1 0 520.010 5.875 40 0 KKABRM C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3cccc(C(=O)[O-])c3)cc2Cl)C1 ZINC000224139986 571484792 /nfs/dbraw/zinc/48/47/92/571484792.db2.gz CCKYMDCSCRZERA-YFGXVBGTSA-N -1 0 586.161 6.883 40 0 KKABRM C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4ccc(C(=O)[O-])cc4)o3)cc2Cl)C1 ZINC000224143775 571485545 /nfs/dbraw/zinc/48/55/45/571485545.db2.gz ADZWBWGBKLEUOO-CIGLBZRHSA-N -1 0 587.145 7.353 40 0 KKABRM C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cccc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000224143645 571485594 /nfs/dbraw/zinc/48/55/94/571485594.db2.gz AEMHKWKHHPEKMU-BLQAFSTQSA-N -1 0 587.145 7.353 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000150429953 571493052 /nfs/dbraw/zinc/49/30/52/571493052.db2.gz UKBIVVBGFFYMQH-MRXNPFEDSA-N -1 0 684.973 6.647 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc43)ccc2Cl)c1C ZINC000223529566 571495157 /nfs/dbraw/zinc/49/51/57/571495157.db2.gz YCAHNWMJIWPBGO-UHFFFAOYSA-N -1 0 509.027 5.720 40 0 KKABRM O=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c43)C2=O)o1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000150444189 571499624 /nfs/dbraw/zinc/49/96/24/571499624.db2.gz HDHBAQLMLBFVER-UHFFFAOYSA-N -1 0 662.775 5.220 40 0 KKABRM CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1)c1ccccc1F ZINC000150454355 571503996 /nfs/dbraw/zinc/50/39/96/571503996.db2.gz CCBFBAWNTHYIBE-UHFFFAOYSA-N -1 0 661.575 5.454 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)cc1C ZINC000223602761 571511518 /nfs/dbraw/zinc/51/15/18/571511518.db2.gz RRERIHIATMZAMM-UHFFFAOYSA-N -1 0 509.027 5.720 40 0 KKABRM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)c(C(C)(C)CC)c1 ZINC000161766711 571530887 /nfs/dbraw/zinc/53/08/87/571530887.db2.gz NFQCZOCWVMXBJE-UHFFFAOYSA-N -1 0 672.053 8.771 40 0 KKABRM O=c1/c(=C\c2cc(I)c([O-])c(I)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163231024 571533667 /nfs/dbraw/zinc/53/36/67/571533667.db2.gz NRNFANOUEKYQRZ-LYRGBEMXSA-N -1 0 767.224 5.996 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)c([O-])c(Br)c3)sc2=N1 ZINC000163466380 571535870 /nfs/dbraw/zinc/53/58/70/571535870.db2.gz JYKPEUJERRXPKW-YMSBRDKKSA-N -1 0 648.417 5.933 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000163547244 571536473 /nfs/dbraw/zinc/53/64/73/571536473.db2.gz IFZVZAUZBATLAM-NIQJEMAJSA-N -1 0 658.343 5.305 40 0 KKABRM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000223778567 571542796 /nfs/dbraw/zinc/54/27/96/571542796.db2.gz DZHUZSAIINEAFJ-DNQXCXABSA-N -1 0 505.983 5.879 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000164528541 571549232 /nfs/dbraw/zinc/54/92/32/571549232.db2.gz RNTGDVXEOPEYOR-FWESEHMYSA-N -1 0 641.101 5.556 40 0 KKABRM COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000164832097 571551417 /nfs/dbraw/zinc/55/14/17/571551417.db2.gz LDQHAFPDUANJLM-JBDHCHCMSA-N -1 0 667.567 5.779 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000164838942 571551698 /nfs/dbraw/zinc/55/16/98/571551698.db2.gz NDLDYLYZSGTSDT-HBMWKUFKSA-N -1 0 660.748 5.612 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000164849481 571551826 /nfs/dbraw/zinc/55/18/26/571551826.db2.gz XWBFKPYEUBNBEP-QPJBPQEWSA-N -1 0 667.603 5.680 40 0 KKABRM O=C([O-])CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 ZINC000168338656 571552940 /nfs/dbraw/zinc/55/29/40/571552940.db2.gz OAEVPSUNICFBJF-UHFFFAOYSA-N -1 0 761.857 5.620 40 0 KKABRM CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c2ccccc2O1 ZINC000223847632 571560962 /nfs/dbraw/zinc/56/09/62/571560962.db2.gz UMAVGJIDZWXASE-XMMPIXPASA-N -1 0 527.086 6.570 40 0 KKABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 ZINC000224506836 571562751 /nfs/dbraw/zinc/56/27/51/571562751.db2.gz QVHRPZDIWOJYOT-DHIUTWEWSA-N -1 0 519.424 5.510 40 0 KKABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)cc1 ZINC000224506978 571562777 /nfs/dbraw/zinc/56/27/77/571562777.db2.gz QVHRPZDIWOJYOT-GOTSBHOMSA-N -1 0 519.424 5.510 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197825586 571565003 /nfs/dbraw/zinc/56/50/03/571565003.db2.gz QAORYOSGPXVBPD-UHFFFAOYSA-N -1 0 684.114 6.011 40 0 KKABRM CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000197825281 571565043 /nfs/dbraw/zinc/56/50/43/571565043.db2.gz PSEABIXCXFOZFC-UHFFFAOYSA-N -1 0 660.170 5.391 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197953402 571566220 /nfs/dbraw/zinc/56/62/20/571566220.db2.gz UIRUTNMPXRFDHG-UHFFFAOYSA-N -1 0 654.092 5.400 40 0 KKABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197962670 571566264 /nfs/dbraw/zinc/56/62/64/571566264.db2.gz OUFKSGDPGJWTLM-UHFFFAOYSA-N -1 0 640.065 5.092 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000197962177 571566268 /nfs/dbraw/zinc/56/62/68/571566268.db2.gz NPRKKXWTMAWWKR-UHFFFAOYSA-N -1 0 640.065 5.092 40 0 KKABRM 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COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408630508 572286160 /nfs/dbraw/zinc/28/61/60/572286160.db2.gz AUOIKUWCZSRTCH-MSXFZWOLSA-N -1 0 551.455 7.008 40 0 KKABRM CCCc1nc(SC(=Cc2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])n[nH]1 ZINC000408630536 572286288 /nfs/dbraw/zinc/28/62/88/572286288.db2.gz BFBXVIMYJNUBAL-UWVJOHFNSA-N -1 0 573.296 6.632 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408630706 572286462 /nfs/dbraw/zinc/28/64/62/572286462.db2.gz AKUFSCMKEWVMAV-MYKKPKGFSA-N -1 0 538.553 5.698 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408630683 572286466 /nfs/dbraw/zinc/28/64/66/572286466.db2.gz ACPCSPXBJGRXTC-RMORIDSASA-N -1 0 633.904 6.975 40 0 KKABRM CCCCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)[O-] ZINC000408630691 572286498 /nfs/dbraw/zinc/28/64/98/572286498.db2.gz AGLKLKFEHKOWAO-ITYLOYPMSA-N -1 0 533.650 6.532 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4cccc5ccccc54)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631023 572286824 /nfs/dbraw/zinc/28/68/24/572286824.db2.gz BQJPIOXNJZWSIR-VYYCAZPPSA-N -1 0 539.613 6.439 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630992 572286840 /nfs/dbraw/zinc/28/68/40/572286840.db2.gz BMRPGUBCTHUEEB-MNBJERMJSA-N -1 0 590.705 7.356 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630983 572286896 /nfs/dbraw/zinc/28/68/96/572286896.db2.gz BJSLXPNEJKFTCR-ATVHPVEESA-N -1 0 539.839 5.028 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631078 572286926 /nfs/dbraw/zinc/28/69/26/572286926.db2.gz BVMDGKJKJPXKBY-ROTLSHHCSA-N -1 0 569.035 6.603 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)ccc2Cl)c1 ZINC000408631069 572286992 /nfs/dbraw/zinc/28/69/92/572286992.db2.gz ZQPBBWOHYZSRFO-UHFFFAOYSA-N -1 0 526.058 5.636 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OC(C)C)c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631179 572287148 /nfs/dbraw/zinc/28/71/48/572287148.db2.gz CMXTWFLBSJNUSN-UKWGHVSLSA-N -1 0 721.355 6.196 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)cc(I)c2OC)C(=O)[O-])n[nH]1 ZINC000408631246 572287255 /nfs/dbraw/zinc/28/72/55/572287255.db2.gz GXVNABPOCJYLMX-UUASQNMZSA-N -1 0 669.666 5.569 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])n[nH]1 ZINC000408631247 572287268 /nfs/dbraw/zinc/28/72/68/572287268.db2.gz GXVZZRJAMIHSCP-UUYOSTAYSA-N -1 0 572.868 6.693 40 0 KKABRM COC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])o2)cc1 ZINC000408631258 572287270 /nfs/dbraw/zinc/28/72/70/572287270.db2.gz CRBZBPOYFYYNTN-NDENLUEZSA-N -1 0 512.927 5.663 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)cc(I)c2O)C(=O)[O-])n[nH]1 ZINC000408631389 572287414 /nfs/dbraw/zinc/28/74/14/572287414.db2.gz IHPROWXPUJUQOG-RZNTYIFUSA-N -1 0 564.188 5.315 40 0 KKABRM CCn1c(S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631359 572287419 /nfs/dbraw/zinc/28/74/19/572287419.db2.gz DLNXRMTUOOPKHQ-HMAPJEAMSA-N -1 0 555.454 5.753 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631654 572287810 /nfs/dbraw/zinc/28/78/10/572287810.db2.gz AGFXLUNGLIMUJY-HMAPJEAMSA-N -1 0 743.792 7.624 40 0 KKABRM O=C([O-])C(=Cc1cc(Br)c(N2CCCCC2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631743 572287894 /nfs/dbraw/zinc/28/78/94/572287894.db2.gz BLVYFQUPTCVCKH-WJDWOHSUSA-N -1 0 509.813 5.689 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408631718 572287941 /nfs/dbraw/zinc/28/79/41/572287941.db2.gz BBALZBVQYZOHMQ-UQQQWYQISA-N -1 0 536.053 6.814 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631699 572287942 /nfs/dbraw/zinc/28/79/42/572287942.db2.gz APCAYOJSEPSQKO-FBHDLOMBSA-N -1 0 611.732 7.991 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631812 572287987 /nfs/dbraw/zinc/28/79/87/572287987.db2.gz GNVLUBZNFZSQJL-KSEXSDGBSA-N -1 0 523.998 5.939 40 0 KKABRM CCOC(=O)COc1c(I)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1OC ZINC000408631808 572288058 /nfs/dbraw/zinc/28/80/58/572288058.db2.gz GNQKYDHCQLUYIN-UNOMPAQXSA-N -1 0 643.887 5.391 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408631770 572288061 /nfs/dbraw/zinc/28/80/61/572288061.db2.gz GGXBNCOZFCTTKR-QDTIIGTASA-N -1 0 575.687 6.610 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)C(=O)[O-])o2)c1 ZINC000408631805 572288075 /nfs/dbraw/zinc/28/80/75/572288075.db2.gz GMXFHIHZBNJXRA-AQHIEDMUSA-N -1 0 559.427 6.857 40 0 KKABRM CCc1nc(SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631797 572288086 /nfs/dbraw/zinc/28/80/86/572288086.db2.gz LPIAOCGTFKEYQW-IUXPMGMMSA-N -1 0 559.269 6.242 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631894 572288137 /nfs/dbraw/zinc/28/81/37/572288137.db2.gz MXJUOXBXDFGTBS-YSMPRRRNSA-N -1 0 578.477 7.737 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)[O-])n[nH]1 ZINC000408631883 572288155 /nfs/dbraw/zinc/28/81/55/572288155.db2.gz MUZUNQXGXCQKBT-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408631924 572288183 /nfs/dbraw/zinc/28/81/83/572288183.db2.gz HGCYJTLYXKVNAB-FDVSRXAVSA-N -1 0 584.650 7.103 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631998 572288282 /nfs/dbraw/zinc/28/82/82/572288282.db2.gz CIHMZNXIZLJSJI-KSEXSDGBSA-N -1 0 556.858 7.918 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632018 572288340 /nfs/dbraw/zinc/28/83/40/572288340.db2.gz CPXUUEDZJRLAEK-IMRQLAEWSA-N -1 0 542.060 7.568 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632215 572288574 /nfs/dbraw/zinc/28/85/74/572288574.db2.gz HZKWWNVKSJXZRO-VYYCAZPPSA-N -1 0 609.535 7.510 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632305 572288582 /nfs/dbraw/zinc/28/85/82/572288582.db2.gz IOVQCERXKHQTBN-HAHDFKILSA-N -1 0 570.896 7.178 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632285 572288620 /nfs/dbraw/zinc/28/86/20/572288620.db2.gz IKLPLTPXVHGFBY-MYKKPKGFSA-N -1 0 554.024 5.948 40 0 KKABRM CCOC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(OC)cc(OC)c4)n3CC)C(=O)[O-])o2)cc1 ZINC000408632428 572288667 /nfs/dbraw/zinc/28/86/67/572288667.db2.gz IUZCGNFDWSESAY-JLPGSUDCSA-N -1 0 549.605 5.637 40 0 KKABRM COc1cccc2c(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])c(-c3ccccc3)[nH]c21 ZINC000408632322 572288669 /nfs/dbraw/zinc/28/86/69/572288669.db2.gz DIILNFHQMSWQNV-STZFKDTASA-N -1 0 503.967 6.765 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[O-])o1 ZINC000408632421 572288723 /nfs/dbraw/zinc/28/87/23/572288723.db2.gz ISMRGXFDIGXELD-GRSHGNNSSA-N -1 0 523.781 7.183 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632460 572288808 /nfs/dbraw/zinc/28/88/08/572288808.db2.gz JAQFJLMJQBNHIT-MYYYXRDXSA-N -1 0 552.052 6.432 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408632509 572288850 /nfs/dbraw/zinc/28/88/50/572288850.db2.gz JIKGPSDXUOBYFD-ODLFYWEKSA-N -1 0 518.378 6.274 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)cc(Br)c3OC)C(=O)[O-])o2)c1 ZINC000408632444 572288902 /nfs/dbraw/zinc/28/89/02/572288902.db2.gz IWJBNKOFPLIKCM-APSNUPSMSA-N -1 0 572.231 5.505 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)C(=O)[O-])o2)c1 ZINC000408632572 572289007 /nfs/dbraw/zinc/28/90/07/572289007.db2.gz JRCKJBISOQGDHA-YVNNLAQVSA-N -1 0 742.329 6.760 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[nH]1 ZINC000408632811 572289232 /nfs/dbraw/zinc/28/92/32/572289232.db2.gz SYKBALGEVPPQCX-YVNNLAQVSA-N -1 0 562.862 7.237 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632798 572289299 /nfs/dbraw/zinc/28/92/99/572289299.db2.gz KNXIUQJBCAAHDC-OPVMPGTRSA-N -1 0 838.289 8.295 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])o1 ZINC000408632834 572289457 /nfs/dbraw/zinc/28/94/57/572289457.db2.gz KRSZFEYNRBBVDT-QFEZKATASA-N -1 0 550.011 7.067 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)[O-])o1 ZINC000408632835 572289466 /nfs/dbraw/zinc/28/94/66/572289466.db2.gz KRTUAHKCSQPZKO-MYKKPKGFSA-N -1 0 568.991 5.933 40 0 KKABRM COc1c(I)cc(I)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408632975 572289545 /nfs/dbraw/zinc/28/95/45/572289545.db2.gz IJKXMLFYYOEQAA-AUWJEWJLSA-N -1 0 640.624 5.826 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408632978 572289564 /nfs/dbraw/zinc/28/95/64/572289564.db2.gz IKGLREOIXZTMQD-FBHDLOMBSA-N -1 0 581.271 7.703 40 0 KKABRM CCn1c(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633113 572289695 /nfs/dbraw/zinc/28/96/95/572289695.db2.gz LPLZTMGMQOWQRY-LPYMAVHISA-N -1 0 635.334 6.985 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633042 572289705 /nfs/dbraw/zinc/28/97/05/572289705.db2.gz LEEPCWAXTCGQAG-HMAPJEAMSA-N -1 0 545.539 6.479 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633094 572289715 /nfs/dbraw/zinc/28/97/15/572289715.db2.gz VWKBGQAXHNUGDK-MYKKPKGFSA-N -1 0 568.007 5.668 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633071 572289736 /nfs/dbraw/zinc/28/97/36/572289736.db2.gz VRLYWRIHDSVAQS-FMCGGJTJSA-N -1 0 602.894 6.702 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])o1 ZINC000408633129 572289879 /nfs/dbraw/zinc/28/98/79/572289879.db2.gz LRYBZOHRJGRDOX-YSMPRRRNSA-N -1 0 623.912 8.111 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633397 572290022 /nfs/dbraw/zinc/29/00/22/572290022.db2.gz YBZDUAXGOSFNLY-VROXFSQNSA-N -1 0 585.900 7.661 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(I)c1O ZINC000408633371 572290050 /nfs/dbraw/zinc/29/00/50/572290050.db2.gz KCVASLATUVSVAF-DHDCSXOGSA-N -1 0 544.754 5.317 40 0 KKABRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccccc1 ZINC000408633392 572290098 /nfs/dbraw/zinc/29/00/98/572290098.db2.gz KGUXZFMTMWUEQC-IWIPYMOSSA-N -1 0 501.011 6.654 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])o1 ZINC000408633385 572290112 /nfs/dbraw/zinc/29/01/12/572290112.db2.gz MTSWAJJWPLHIKA-WGARJPEWSA-N -1 0 653.938 8.120 40 0 KKABRM 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NC(=O)COc1ccc(Cl)cc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)[O-] ZINC000257288729 572314736 /nfs/dbraw/zinc/31/47/36/572314736.db2.gz PVJHTJMTGDRQSY-UHFFFAOYSA-N -1 0 582.882 5.757 40 0 KKABRM CC(C)Oc1ccc(CN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 ZINC000257289975 572314856 /nfs/dbraw/zinc/31/48/56/572314856.db2.gz QAYZDFOQGFAZCW-XIFFEERXSA-N -1 0 529.677 6.189 40 0 KKABRM Cc1cc(OCCc2nc([C@H]3CCCN3C(=O)COc3ccc(Cl)cc3)ccc2C(=O)[O-])ccc1Cl ZINC000257294716 572315407 /nfs/dbraw/zinc/31/54/07/572315407.db2.gz QVJJSUGKSCCURP-RUZDIDTESA-N -1 0 529.420 5.759 40 0 KKABRM COc1cc(C(=O)N(CCc2ccccc2C)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257299960 572315735 /nfs/dbraw/zinc/31/57/35/572315735.db2.gz RSIJFXMFZAJIAA-LJAQVGFWSA-N -1 0 526.004 5.502 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)c2)cc1 ZINC000408672138 572315961 /nfs/dbraw/zinc/31/59/61/572315961.db2.gz LVXXNLORSXUVMD-XKOGGIFOSA-N -1 0 593.433 5.540 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(F)c(Cl)c2)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257304007 572316216 /nfs/dbraw/zinc/31/62/16/572316216.db2.gz SJRNSWKGTHPQRL-MHZLTWQESA-N -1 0 532.395 5.804 40 0 KKABRM O=C([O-])c1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)cc2)c1 ZINC000408672602 572316304 /nfs/dbraw/zinc/31/63/04/572316304.db2.gz OBTVTGYYOXCBQI-HLNXFCLESA-N -1 0 672.329 6.047 40 0 KKABRM CCCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c(CCc2ccccc2)c1 ZINC000257304595 572316336 /nfs/dbraw/zinc/31/63/36/572316336.db2.gz SMISQOSHLYJNSF-UHFFFAOYSA-N -1 0 578.528 6.809 40 0 KKABRM O=C([O-])c1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)c2)c1 ZINC000408673235 572316562 /nfs/dbraw/zinc/31/65/62/572316562.db2.gz QOBXJEHKYDUORY-HLNXFCLESA-N -1 0 672.329 6.047 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(-c4cccc(C(=O)[N-]S(=O)(=O)C5CCN(C(=O)OCc6ccccc6)CC5)c4)ccc3O2)cc1 ZINC000257307773 572316653 /nfs/dbraw/zinc/31/66/53/572316653.db2.gz TUBIVBJBPNHETI-LDLOPFEMSA-N -1 0 666.840 7.274 40 0 KKABRM CC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)N(CCCc2ccc(Cl)cc2)CC(=O)[O-])CC[C@@H]1O ZINC000257309599 572316699 /nfs/dbraw/zinc/31/66/99/572316699.db2.gz UBNSKVUMPLXZDE-VTZPFEBOSA-N -1 0 517.066 5.005 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)c2)c1 ZINC000408673548 572316796 /nfs/dbraw/zinc/31/67/96/572316796.db2.gz SUQRBKSEPWUOGL-PBNQPUKZSA-N -1 0 607.460 5.849 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)c2)c1 ZINC000408673747 572316955 /nfs/dbraw/zinc/31/69/55/572316955.db2.gz UUGMAEILKHWLKK-WBSOBRCHSA-N -1 0 686.356 6.355 40 0 KKABRM CC[C@H](O)Cn1nc(-c2cc(CCC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 ZINC000257311169 572316997 /nfs/dbraw/zinc/31/69/97/572316997.db2.gz UIGYBTHCFMKNFY-DEOSSOPVSA-N -1 0 523.004 6.377 40 0 KKABRM C[C@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)c4cccc(C(F)(F)F)c4)C3)C[C@H]21 ZINC000257315115 572317233 /nfs/dbraw/zinc/31/72/33/572317233.db2.gz UZYQKFOEOSISLM-FQPZXIKYSA-N -1 0 517.544 5.722 40 0 KKABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(Br)c1OCc1ccccc1 ZINC000257314778 572317245 /nfs/dbraw/zinc/31/72/45/572317245.db2.gz UYKBYKSOHXJLCO-UHFFFAOYSA-N -1 0 514.319 5.166 40 0 KKABRM CCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c(CC(C)C)c1 ZINC000257315858 572317346 /nfs/dbraw/zinc/31/73/46/572317346.db2.gz VDADEZJWTFFHIL-UHFFFAOYSA-N -1 0 505.558 6.088 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(-c3ccc(C(=O)[N-]S(=O)(=O)c4cccc(Br)c4)cc3)ccc2O1 ZINC000257323421 572318139 /nfs/dbraw/zinc/31/81/39/572318139.db2.gz WKBVYDDFJXQDCG-LJAQVGFWSA-N -1 0 596.930 6.825 40 0 KKABRM CCOc1ccc(OC)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c(CCc2ccccc2)c1 ZINC000257323073 572318227 /nfs/dbraw/zinc/31/82/27/572318227.db2.gz WIQWHNXXKFGQJS-UHFFFAOYSA-N -1 0 550.076 6.318 40 0 KKABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3ccc4c(c3)CCCC4)C[C@H]21 ZINC000257326628 572318532 /nfs/dbraw/zinc/31/85/32/572318532.db2.gz WXYHHSYBURPHKF-CNKGAEGWSA-N -1 0 503.639 5.263 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCc4ccccc4F)CC(=O)[O-])ccc3O2)cc1 ZINC000257330014 572318845 /nfs/dbraw/zinc/31/88/45/572318845.db2.gz XMKPHOLNKXHMNB-HKBQPEDESA-N -1 0 503.614 5.584 40 0 KKABRM COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3ccc(Br)cc3F)c3ccccc3n2)cc1 ZINC000257330982 572318848 /nfs/dbraw/zinc/31/88/48/572318848.db2.gz XQWJXSJIISXHID-UHFFFAOYSA-N -1 0 523.358 5.539 40 0 KKABRM COc1cccc(CCN(CC(=O)[O-])C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)c1 ZINC000257333246 572319181 /nfs/dbraw/zinc/31/91/81/572319181.db2.gz YAUYJUAKCSJLOY-SSEXGKCCSA-N -1 0 522.041 5.373 40 0 KKABRM COc1cccc(-c2cc(-c3cc(C(C)(C)C)ccc3OCC(=O)[O-])nn2-c2ccc(Cl)cc2)c1OC ZINC000257333158 572319219 /nfs/dbraw/zinc/31/92/19/572319219.db2.gz YAKAMUCGQDSXKD-UHFFFAOYSA-N -1 0 521.013 6.638 40 0 KKABRM COc1cc(C(=O)N(CCc2cccc(Cl)c2)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257335352 572319383 /nfs/dbraw/zinc/31/93/83/572319383.db2.gz YJUOMULAFFSFJG-NDEPHWFRSA-N -1 0 528.432 5.708 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4ccc(Br)cc4F)ccc3O2)cc1 ZINC000257338195 572319591 /nfs/dbraw/zinc/31/95/91/572319591.db2.gz YWJRNTJMJKWFSS-SSEXGKCCSA-N -1 0 568.483 6.304 40 0 KKABRM COc1ccccc1-c1cc(-c2cc(Br)cc(OC)c2OCC(=O)[O-])nn1CCc1ccccc1 ZINC000257339878 572319769 /nfs/dbraw/zinc/31/97/69/572319769.db2.gz ZDOGHAKNRCKCQG-UHFFFAOYSA-N -1 0 537.410 5.703 40 0 KKABRM CC(C)Oc1ccc(CN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000257340553 572319822 /nfs/dbraw/zinc/31/98/22/572319822.db2.gz ZGRIXFYBJXJJPB-PMERELPUSA-N -1 0 540.031 5.859 40 0 KKABRM CCCOc1cc(OC)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2C)c(CCc2ccccc2)c1 ZINC000257340256 572319827 /nfs/dbraw/zinc/31/98/27/572319827.db2.gz ZFFJXWPFHSPJJD-UHFFFAOYSA-N -1 0 578.130 7.017 40 0 KKABRM O=C([O-])Cc1ccc(OCc2cccc(Cl)c2)c(-c2cc(-c3ccc(Br)cc3)n(-c3cccc(Br)c3)n2)c1 ZINC000257342298 572319995 /nfs/dbraw/zinc/31/99/95/572319995.db2.gz ZOBBCJUXYZZALS-UHFFFAOYSA-N -1 0 652.770 8.591 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)c3ccccc3Br)[C@H](CCc3ccc(Cl)cc3)O[C@H]21 ZINC000257344974 572320260 /nfs/dbraw/zinc/32/02/60/572320260.db2.gz ZZKWQRJNBNXAIS-VBYFIUKGSA-N -1 0 675.085 7.771 40 0 KKABRM COc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)[C@@H]2O[C@H](C)CC[C@H]2[C@@](C)(CCC=C(C)C)O3)c1 ZINC000257344809 572320263 /nfs/dbraw/zinc/32/02/63/572320263.db2.gz ZYTGTWUVPTXGQU-PPTSTJLKSA-N -1 0 535.681 6.218 40 0 KKABRM CC(C)(C)OC(=O)n1cc(C[C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 ZINC000097950168 1069689927 /nfs/dbraw/zinc/68/99/27/1069689927.db2.gz HJKUZJNYQMKUEN-NRFANRHFSA-N -1 0 540.616 6.349 40 0 KKABRM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])CSC1(C)C ZINC000108644536 1069722535 /nfs/dbraw/zinc/72/25/35/1069722535.db2.gz DBFUARUDYABHPR-UIOOFZCWSA-N -1 0 611.761 5.353 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408866546 1069747461 /nfs/dbraw/zinc/74/74/61/1069747461.db2.gz HDXUVDURVDLIAR-MFOYZWKCSA-N -1 0 526.792 5.201 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409090133 1069774239 /nfs/dbraw/zinc/77/42/39/1069774239.db2.gz LHNNVAGEEZORGR-XSTKMXAKSA-N -1 0 707.599 5.245 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c([O-])c(Br)c4)c(=O)n32)cc1 ZINC000409091718 1069776297 /nfs/dbraw/zinc/77/62/97/1069776297.db2.gz TZSXQGYPRBGWND-MGSPXPDISA-N -1 0 655.368 5.113 40 0 KKABRM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S ZINC000109596179 1069782214 /nfs/dbraw/zinc/78/22/14/1069782214.db2.gz YXWTUENSAAMBPL-PGMHBOJBSA-N -1 0 540.534 8.050 40 0 KKABRM CCCc1ccc(OCCCc2nc(-c3cc(OC)ccc3OCc3ccccc3)ccc2C(=O)[O-])cc1 ZINC000585265374 1069816027 /nfs/dbraw/zinc/81/60/27/1069816027.db2.gz MZVJQBNSZXHRQR-UHFFFAOYSA-N -1 0 511.618 6.999 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000585268189 1069816224 /nfs/dbraw/zinc/81/62/24/1069816224.db2.gz WUVMQWGTYCLTHV-MUUNZHRXSA-N -1 0 522.439 5.545 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585267509 1069816322 /nfs/dbraw/zinc/81/63/22/1069816322.db2.gz OULLHUCOYCCOKR-WJOKGBTCSA-N -1 0 564.520 6.845 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585268054 1069816411 /nfs/dbraw/zinc/81/64/11/1069816411.db2.gz VCWDKSSVOGLNNK-HHHXNRCGSA-N -1 0 550.841 6.839 40 0 KKABRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)c1 ZINC000408766566 1069869272 /nfs/dbraw/zinc/86/92/72/1069869272.db2.gz CZHUAZYSCZQNLR-USDTVRPUSA-N -1 0 626.090 5.494 40 0 KKABRM CCOc1cc(/C=C2\SC(Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408802553 1069944932 /nfs/dbraw/zinc/94/49/32/1069944932.db2.gz YSIHDBPBGWCXEK-ITVFJIHRSA-N -1 0 621.517 6.207 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408840248 1070042199 /nfs/dbraw/zinc/04/21/99/1070042199.db2.gz CVAXNWGVUUSOHC-FWESEHMYSA-N -1 0 608.647 5.341 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408863723 1070080124 /nfs/dbraw/zinc/08/01/24/1070080124.db2.gz OXTAMYHTUFHMDH-FQKMCRJQSA-N -1 0 667.965 5.491 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000408862793 1070079184 /nfs/dbraw/zinc/07/91/84/1070079184.db2.gz JFOFHGDGMMJJQQ-RZCKFYKVSA-N -1 0 643.765 6.275 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408861677 1070078067 /nfs/dbraw/zinc/07/80/67/1070078067.db2.gz FJQYGMGTTLICLH-YLKQWKBVSA-N -1 0 753.151 6.442 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1 ZINC000408910864 1070202628 /nfs/dbraw/zinc/20/26/28/1070202628.db2.gz LVYPWVQHLQTLEG-UHFFFAOYSA-N -1 0 532.687 6.490 40 0 KKABRM COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408935427 1070273503 /nfs/dbraw/zinc/27/35/03/1070273503.db2.gz DUFSFHOGYHHNBW-GRXWAMFVSA-N -1 0 683.964 5.110 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccccc1F)OCc1ccccc1 ZINC000408999375 1070374213 /nfs/dbraw/zinc/37/42/13/1070374213.db2.gz COVJRIXGECGOFK-HXUWFJFHSA-N -1 0 660.221 5.217 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409017294 1070391810 /nfs/dbraw/zinc/39/18/10/1070391810.db2.gz MFAINEQMKKUGJO-YBFXNURJSA-N -1 0 520.401 5.570 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2Br)c1 ZINC000409018120 1070392740 /nfs/dbraw/zinc/39/27/40/1070392740.db2.gz XNWQWLYZTAEKLF-YZSQISJMSA-N -1 0 636.524 5.111 40 0 KKABRM COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000409024043 1070400041 /nfs/dbraw/zinc/40/00/41/1070400041.db2.gz SDKRVOIMEBTWLI-VPHSIRQSSA-N -1 0 754.599 5.086 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1Cl ZINC000409026173 1070410295 /nfs/dbraw/zinc/41/02/95/1070410295.db2.gz HYYALADXIHKJGO-UHFFFAOYSA-N -1 0 505.832 5.557 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Br)c3[O-])sc2=N1 ZINC000409038245 1070428332 /nfs/dbraw/zinc/42/83/32/1070428332.db2.gz VASBZBPHMSTUEY-BJJGPXNVSA-N -1 0 670.807 5.471 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048761 1070462210 /nfs/dbraw/zinc/46/22/10/1070462210.db2.gz XDWRBBXBUKXRMC-OCDQFKQQSA-N -1 0 707.201 5.533 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409104194 1070528685 /nfs/dbraw/zinc/52/86/85/1070528685.db2.gz GLSQVGDDQHYKHI-QTTRZTASSA-N -1 0 590.101 5.024 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000409131455 1070550247 /nfs/dbraw/zinc/55/02/47/1070550247.db2.gz IMKLLXLBEGXSSR-RQZCQDPDSA-N -1 0 526.792 5.201 40 0 KKABRM CCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409376213 1070889246 /nfs/dbraw/zinc/88/92/46/1070889246.db2.gz WAPBWRQBONPIJM-FCHUYYIVSA-N -1 0 613.463 5.597 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c1 ZINC000409368308 1070891541 /nfs/dbraw/zinc/89/15/41/1070891541.db2.gz RWXXSQRAMJDJOC-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409385609 1070903381 /nfs/dbraw/zinc/90/33/81/1070903381.db2.gz MAQUBIGCDZGUHT-WSDLNYQXSA-N -1 0 616.442 5.741 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1Cl ZINC000409378197 1070904593 /nfs/dbraw/zinc/90/45/93/1070904593.db2.gz NKMNRUFWGSITEF-WOJBJXKFSA-N -1 0 615.647 5.884 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408903283 1070904617 /nfs/dbraw/zinc/90/46/17/1070904617.db2.gz WYUNVVNRBRRFPD-HYARGMPZSA-N -1 0 509.967 6.257 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)cc1C ZINC000409410469 1070920270 /nfs/dbraw/zinc/92/02/70/1070920270.db2.gz NDSSGGSRQMQPGW-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1 ZINC000409408669 1070926433 /nfs/dbraw/zinc/92/64/33/1070926433.db2.gz DHSWJGDXQJTTPH-UHFFFAOYSA-N -1 0 609.726 5.483 40 0 KKABRM CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)[O-])cc2)c2ccc(Cl)cc2)CC1 ZINC000585091709 1070983084 /nfs/dbraw/zinc/98/30/84/1070983084.db2.gz BTHRBJMPDLXJEM-MUUNZHRXSA-N -1 0 578.109 5.861 40 0 KKABRM CC1(C)Oc2ccc(CCNS(C)(=O)=O)cc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@@H](C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)C[C@H]21 ZINC000585263353 1070986876 /nfs/dbraw/zinc/98/68/76/1070986876.db2.gz ZVWOKXFHWNJVGT-AZTGGNJSSA-N -1 0 703.685 6.065 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@H](C(=O)N(CCCC(=O)[O-])Cc3ccc(Cl)cc3)C[C@H]21 ZINC000585263255 1070986926 /nfs/dbraw/zinc/98/69/26/1070986926.db2.gz RWAPRJNAJKTPFI-RQGWRDATSA-N -1 0 630.996 8.017 40 0 KKABRM CC(C)(C)OC(=O)N1CCC2(CC[C@@H](C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)[O-])cc3)C2)CC1 ZINC000585091786 1070983279 /nfs/dbraw/zinc/98/32/79/1070983279.db2.gz NMJVMQYZYLZIIO-RUZDIDTESA-N -1 0 506.643 5.731 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1ccc(Cl)cc1 ZINC000585263383 1070985839 /nfs/dbraw/zinc/98/58/39/1070985839.db2.gz BZGXLEHIEQZJSL-UHFFFAOYSA-N -1 0 573.476 7.787 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(CC(=O)[O-])ccc2OCC(C)C)cc1-c1ccc(Cl)cc1 ZINC000585263448 1070986310 /nfs/dbraw/zinc/98/63/10/1070986310.db2.gz NVAARLRZPWOXRE-UHFFFAOYSA-N -1 0 505.014 6.589 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1ccccc1OC ZINC000585263456 1070986318 /nfs/dbraw/zinc/98/63/18/1070986318.db2.gz OBSBQNMSQAFUSG-UHFFFAOYSA-N -1 0 569.057 7.142 40 0 KKABRM COc1cccc(-c2cc(-c3cc(CC(=O)[O-])ccc3OCc3cccc(Cl)c3)nn2Cc2ccccc2)c1OC ZINC000585263491 1070986432 /nfs/dbraw/zinc/98/64/32/1070986432.db2.gz XDSXNNGQUICMDG-UHFFFAOYSA-N -1 0 569.057 7.142 40 0 KKABRM CCOc1ccc(CC[C@@H]2O[C@@H]3c4cc(OCc5ccccc5)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)[O-])cc1 ZINC000585264858 1070993114 /nfs/dbraw/zinc/99/31/14/1070993114.db2.gz RFAOWKBFMMOXEM-VNDOHOEKSA-N -1 0 516.634 6.615 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263220 1070988204 /nfs/dbraw/zinc/98/82/04/1070988204.db2.gz NYWJLRXKTVGERF-MRWDFPAFSA-N -1 0 526.073 6.821 40 0 KKABRM CC(=O)NCCc1ccc2c(c1)[C@@H]1O[C@H](Cc3cccc(Cl)c3)[C@H](C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)C[C@H]1C(C)(C)O2 ZINC000585263195 1070988263 /nfs/dbraw/zinc/98/82/63/1070988263.db2.gz JGGQKCAHINHQOE-OJPVPGJKSA-N -1 0 667.630 6.652 40 0 KKABRM CC1(C)Oc2ccc(CCNS(=O)(=O)Cc3ccccc3)cc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@@H](C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)C[C@H]21 ZINC000585263228 1070988398 /nfs/dbraw/zinc/98/83/98/1070988398.db2.gz PZIKJWZIKCKFDP-INAUTDGSSA-N -1 0 779.783 7.635 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)N2CCC[C@H](Oc3ccc(C(=O)[O-])c(OCCOc4ccc(Cl)cc4)c3)C2)cc1 ZINC000585266350 1070989781 /nfs/dbraw/zinc/98/97/81/1070989781.db2.gz QJPDEKOCRQVNEU-VWLOTQADSA-N -1 0 574.095 5.852 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Br)c4)ccc3O2)cc1 ZINC000585266399 1070990370 /nfs/dbraw/zinc/99/03/70/1070990370.db2.gz ABYZAGWTFTVKTM-HKBQPEDESA-N -1 0 564.520 6.800 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2cccc(Cl)c2Cl)O3)cc1 ZINC000585266297 1070990400 /nfs/dbraw/zinc/99/04/00/1070990400.db2.gz IZBUIBRFPCUCLR-PMERELPUSA-N -1 0 540.487 6.954 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266437 1070991815 /nfs/dbraw/zinc/99/18/15/1070991815.db2.gz BQNQGPCAAJLJAP-HHHXNRCGSA-N -1 0 549.948 6.551 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(Br)ccc2OCC(=O)[O-])cc1-c1ccc(Cl)cc1 ZINC000585264582 1070993095 /nfs/dbraw/zinc/99/30/95/1070993095.db2.gz IBUUAMDUJWNMFL-UHFFFAOYSA-N -1 0 527.802 6.153 40 0 KKABRM O=C([O-])c1ccc(O[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc1OCCOc1ccc(Cl)cc1 ZINC000585266263 1070992456 /nfs/dbraw/zinc/99/24/56/1070992456.db2.gz BADAHYJNANZWRA-QHCPKHFHSA-N -1 0 530.404 5.833 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2CCC2CCCCC2)cc1 ZINC000585265916 1070994354 /nfs/dbraw/zinc/99/43/54/1070994354.db2.gz XXDVINNKPCYSJJ-UHFFFAOYSA-N -1 0 560.764 5.876 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N(C)CCc3ccccc3)nc2COc2ccc(Cl)cc2)cc1 ZINC000585265817 1070995010 /nfs/dbraw/zinc/99/50/10/1070995010.db2.gz VENFYICZOPOYOP-UHFFFAOYSA-N -1 0 579.122 5.630 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cnc(N2CCc3ccccc3C2)nc1Cc1cccc(Cl)c1 ZINC000585265757 1070995019 /nfs/dbraw/zinc/99/50/19/1070995019.db2.gz SXYQUWHLUMVLHE-UHFFFAOYSA-N -1 0 611.123 6.195 40 0 KKABRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)[N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000585265295 1070996853 /nfs/dbraw/zinc/99/68/53/1070996853.db2.gz HKDZMKPIVNRSMS-UHFFFAOYSA-N -1 0 590.705 5.850 40 0 KKABRM CC(C)(C)OC(=O)NCCOc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)[O-])cc1 ZINC000585265355 1070996872 /nfs/dbraw/zinc/99/68/72/1070996872.db2.gz AORXJPRYOFYCOS-AREMUKBSSA-N -1 0 567.086 5.858 40 0 KKABRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000585265186 1070997457 /nfs/dbraw/zinc/99/74/57/1070997457.db2.gz BALBMJKOCWGYFA-UHFFFAOYSA-N -1 0 554.716 5.355 40 0 KKABRM CCCc1ccc(OCCCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)[O-])cc1 ZINC000585265370 1070997639 /nfs/dbraw/zinc/99/76/39/1070997639.db2.gz KTJZUQVYRJSYGD-UHFFFAOYSA-N -1 0 516.037 7.643 40 0 KKABRM COc1cc(Br)cc(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1OCC(=O)[O-] ZINC000585265197 1070997691 /nfs/dbraw/zinc/99/76/91/1070997691.db2.gz YOUVMBVLEQAWCV-UHFFFAOYSA-N -1 0 527.802 6.153 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(Cl)ccc2OCC(=O)[O-])cc1-c1cccc(OC)c1OC ZINC000585265097 1070998878 /nfs/dbraw/zinc/99/88/78/1070998878.db2.gz UXOHMVSPAZONFY-UHFFFAOYSA-N -1 0 508.958 5.408 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c(COc2ccc(Cl)cc2)n1 ZINC000585265280 1070998895 /nfs/dbraw/zinc/99/88/95/1070998895.db2.gz GABAMXVCFZRXRA-UHFFFAOYSA-N -1 0 615.937 5.269 40 0 KKABRM CC(C)CCC[C@]1(C)Oc2cc(CCC(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585266887 1070999649 /nfs/dbraw/zinc/99/96/49/1070999649.db2.gz SXUOZPJILBXNJW-BFYHCKCDSA-N -1 0 548.145 6.611 40 0 KKABRM CCCCc1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC[C@H]3c3ccc(Cl)cc3)nc2CCc2ccc(C(C)C)cc2)cc1 ZINC000585266859 1071000565 /nfs/dbraw/zinc/00/05/65/1071000565.db2.gz AAQGSWYORJGQHP-UMSFTDKQSA-N -1 0 645.269 7.841 40 0 KKABRM C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266850 1071000622 /nfs/dbraw/zinc/00/06/22/1071000622.db2.gz SAMLXPKCNWMPED-AREMUKBSSA-N -1 0 528.830 5.766 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(F)c3)ccc2O1 ZINC000585266798 1071000705 /nfs/dbraw/zinc/00/07/05/1071000705.db2.gz HVHATIKIJLHVCO-MHZLTWQESA-N -1 0 516.396 6.186 40 0 KKABRM C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266733 1071001997 /nfs/dbraw/zinc/00/19/97/1071001997.db2.gz GMFTWBJTRKIHPZ-MHZLTWQESA-N -1 0 560.847 6.295 40 0 KKABRM C[C@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266495 1071002968 /nfs/dbraw/zinc/00/29/68/1071002968.db2.gz DOXVRMOKEQPGPT-MHZLTWQESA-N -1 0 576.409 6.521 40 0 KKABRM O=C([O-])CCN(CCCc1ccccc1)C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1CCc1ccccc1 ZINC000585266541 1071003045 /nfs/dbraw/zinc/00/30/45/1071003045.db2.gz DRSJKLQMEGCRSX-UHFFFAOYSA-N -1 0 597.755 8.268 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585266318 1071004011 /nfs/dbraw/zinc/00/40/11/1071004011.db2.gz NIXAKWCDYJWCBI-SANMLTNESA-N -1 0 518.824 6.310 40 0 KKABRM CCCc1cc(-c2ccccc2OCc2ccccc2)ccc1C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000585266521 1071003290 /nfs/dbraw/zinc/00/32/90/1071003290.db2.gz BUJPWDLLDBVXGU-UHFFFAOYSA-N -1 0 520.050 6.657 40 0 KKABRM CC(C)c1ccc(OCCOc2cc(OCCN(C)C(=O)c3cccc(Cl)c3)ccc2C(=O)[O-])cc1 ZINC000585266134 1071004336 /nfs/dbraw/zinc/00/43/36/1071004336.db2.gz NIASKRGIBDRMCX-UHFFFAOYSA-N -1 0 512.002 5.770 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)N(C)CCOc2ccc(C(=O)[O-])c(OCCc3ccc(Cl)cc3)c2)cc1 ZINC000585266149 1071004355 /nfs/dbraw/zinc/00/43/55/1071004355.db2.gz RMOCHCIARVUDLM-UHFFFAOYSA-N -1 0 532.058 5.483 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000585267408 1071009031 /nfs/dbraw/zinc/00/90/31/1071009031.db2.gz MOVMTNCWVHUQKO-HKBQPEDESA-N -1 0 653.632 7.064 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccc(C(F)(F)F)cc4)ccc3O2)cc1 ZINC000585267416 1071009068 /nfs/dbraw/zinc/00/90/68/1071009068.db2.gz MGMALEHIOFSCMO-PMERELPUSA-N -1 0 539.594 6.882 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267832 1071005293 /nfs/dbraw/zinc/00/52/93/1071005293.db2.gz ZARSTRJHOPNOEV-SSEXGKCCSA-N -1 0 506.042 6.301 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2Cl)O3)cc1 ZINC000585267871 1071005625 /nfs/dbraw/zinc/00/56/25/1071005625.db2.gz SJEOXAWMHMGMNO-HKBQPEDESA-N -1 0 520.069 6.691 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@](C)(Cc2cccc(Cl)c2)O3)cc1 ZINC000585267421 1071009271 /nfs/dbraw/zinc/00/92/71/1071009271.db2.gz NACRJHSZFXXJKJ-WJOKGBTCSA-N -1 0 520.069 6.691 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CCOc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267633 1071006427 /nfs/dbraw/zinc/00/64/27/1071006427.db2.gz QYYQQMRWYWWVPM-MUUNZHRXSA-N -1 0 528.432 5.926 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000585267679 1071006899 /nfs/dbraw/zinc/00/68/99/1071006899.db2.gz TYBHADNGEWUFEY-WJOKGBTCSA-N -1 0 520.069 6.736 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCCc4ccccc4)CCC(=O)[O-])ccc3O2)cc1 ZINC000585267453 1071009525 /nfs/dbraw/zinc/00/95/25/1071009525.db2.gz MZOXBYPPCDTUPS-MGBGTMOVSA-N -1 0 513.678 6.470 40 0 KKABRM CC(C)Cc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585267717 1071007110 /nfs/dbraw/zinc/00/71/10/1071007110.db2.gz VWISXRZCEVCZOR-WJOKGBTCSA-N -1 0 520.069 6.592 40 0 KKABRM C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267429 1071009603 /nfs/dbraw/zinc/00/96/03/1071009603.db2.gz NNLUPNUGXLAQBW-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585267601 1071008592 /nfs/dbraw/zinc/00/85/92/1071008592.db2.gz PROVXTPSFVFYGA-HHHXNRCGSA-N -1 0 531.958 6.412 40 0 KKABRM CC(C)c1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000585267385 1071008831 /nfs/dbraw/zinc/00/88/31/1071008831.db2.gz MFONYPXNBZJLHV-SSEXGKCCSA-N -1 0 589.161 6.499 40 0 KKABRM CCCc1ccc(OCc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccccc4OC)CC3)ncc2C(=O)[O-])cc1 ZINC000585266065 1071004105 /nfs/dbraw/zinc/00/41/05/1071004105.db2.gz CRHPLVWUWBZZRW-UHFFFAOYSA-N -1 0 608.739 5.861 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 ZINC000585267295 1071010311 /nfs/dbraw/zinc/01/03/11/1071010311.db2.gz JRUCKJUNBNLGRE-XIFFEERXSA-N -1 0 513.678 6.771 40 0 KKABRM COc1ccccc1CN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(C(C)(C)C)cc1)O2 ZINC000585267271 1071010334 /nfs/dbraw/zinc/01/03/34/1071010334.db2.gz JFIIZZANQXSVND-WJOKGBTCSA-N -1 0 501.623 5.656 40 0 KKABRM CC(C)c1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000585267307 1071010524 /nfs/dbraw/zinc/01/05/24/1071010524.db2.gz KBFMFHBSGBYARL-DHUJRADRSA-N -1 0 653.267 8.405 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccc(Cl)cc2)cc1 ZINC000585267060 1071010634 /nfs/dbraw/zinc/01/06/34/1071010634.db2.gz GOGAZVGTMZJQKC-XIFFEERXSA-N -1 0 661.630 7.672 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1c(Cl)cccc1Cl ZINC000585267071 1071011151 /nfs/dbraw/zinc/01/11/51/1071011151.db2.gz IXOFFKFSYKJIDK-UHFFFAOYSA-N -1 0 575.496 5.706 40 0 KKABRM COc1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CC(=O)[O-])Cc2cccc(Br)c2)cc1 ZINC000585267074 1071011273 /nfs/dbraw/zinc/01/12/73/1071011273.db2.gz IYWYEYXWTAMGHL-UHFFFAOYSA-N -1 0 643.582 6.025 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585267107 1071011539 /nfs/dbraw/zinc/01/15/39/1071011539.db2.gz JIKBWELFRBXBFL-UHFFFAOYSA-N -1 0 599.131 5.938 40 0 KKABRM COc1cccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CC(=O)[O-])Cc2cccc(F)c2)c1 ZINC000585267166 1071012007 /nfs/dbraw/zinc/01/20/07/1071012007.db2.gz KYJLDPHMLJUCRA-UHFFFAOYSA-N -1 0 596.703 5.596 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585267151 1071012298 /nfs/dbraw/zinc/01/22/98/1071012298.db2.gz KMXFFTOUCPPCRM-MHZLTWQESA-N -1 0 560.847 6.295 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccc(CCC)cc2)O3)cc1 ZINC000585266971 1071012650 /nfs/dbraw/zinc/01/26/50/1071012650.db2.gz DTHIPWXSPJSZOT-UUWRZZSWSA-N -1 0 527.705 7.035 40 0 KKABRM COc1ccccc1CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1cccc(Cl)c1Cl)O2 ZINC000585268018 1071013320 /nfs/dbraw/zinc/01/33/20/1071013320.db2.gz ULNXQESORSAKOL-MUUNZHRXSA-N -1 0 528.432 6.055 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585268043 1071013724 /nfs/dbraw/zinc/01/37/24/1071013724.db2.gz UXZYRWAILFMVCH-PMERELPUSA-N -1 0 506.042 6.301 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2Cl)O3)cc1 ZINC000585268021 1071013903 /nfs/dbraw/zinc/01/39/03/1071013903.db2.gz ULTWPQRVJHOVFE-WJOKGBTCSA-N -1 0 520.069 6.736 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(OCc4ccc(F)cc4)cc3)ccc2O1 ZINC000585268726 1071014208 /nfs/dbraw/zinc/01/42/08/1071014208.db2.gz QYAJXERWBHTNSY-UUWRZZSWSA-N -1 0 606.065 6.789 40 0 KKABRM Cc1ccc(CN(CC(=O)[O-])C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2Cc2cccc(C)c2)cc1 ZINC000585268249 1071015253 /nfs/dbraw/zinc/01/52/53/1071015253.db2.gz YLENYJMICOBCIQ-UHFFFAOYSA-N -1 0 562.714 5.870 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])CC(C)C ZINC000585268343 1071015531 /nfs/dbraw/zinc/01/55/31/1071015531.db2.gz ZMRYXBBQDMSPLD-MHZLTWQESA-N -1 0 535.088 5.748 40 0 KKABRM Cc1ccc2cc(C(=O)[N-]S(=O)(=O)CC[C@H]3CCCCN3C(=O)OCc3ccccc3)n(CCOc3ccccc3)c2c1 ZINC000585270548 1071017811 /nfs/dbraw/zinc/01/78/11/1071017811.db2.gz ZGUXVYUTBJCQSF-MUUNZHRXSA-N -1 0 603.741 5.670 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585271654 1071024519 /nfs/dbraw/zinc/02/45/19/1071024519.db2.gz IDOGYDGTVYNDIM-VWLOTQADSA-N -1 0 624.159 5.791 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585271085 1071026234 /nfs/dbraw/zinc/02/62/34/1071026234.db2.gz GZVFIYNIMPFSHY-UHFFFAOYSA-N -1 0 672.269 6.500 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2c(cccc2Cl)n1CCCc1ccccc1 ZINC000585272666 1071028701 /nfs/dbraw/zinc/02/87/01/1071028701.db2.gz PGYSQWDBSWIUAS-AREMUKBSSA-N -1 0 608.160 6.036 40 0 KKABRM Cc1ocnc1C(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2cc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585272886 1071026684 /nfs/dbraw/zinc/02/66/84/1071026684.db2.gz KGBLFDSBQPPVCL-UHFFFAOYSA-N -1 0 635.142 5.726 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c12 ZINC000585280694 1071035046 /nfs/dbraw/zinc/03/50/46/1071035046.db2.gz RJPLCFOBFAHWJY-UHFFFAOYSA-N -1 0 686.296 6.537 40 0 KKABRM CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)[C@@H]2O[C@H](c4ccccc4)CC[C@H]2C(C)(C)O3)cc1 ZINC000585280643 1071035155 /nfs/dbraw/zinc/03/51/55/1071035155.db2.gz QQOKMBWTNHVCEF-DNNYKULVSA-N -1 0 660.814 6.006 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)c12 ZINC000585280998 1071036945 /nfs/dbraw/zinc/03/69/45/1071036945.db2.gz UYOZVXWLVSZEPC-UHFFFAOYSA-N -1 0 700.323 7.117 40 0 KKABRM CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)[C@@H]2O[C@H](Cc4ccc(F)cc4)CC[C@H]2C(C)(C)O3)cc1 ZINC000585280962 1071036956 /nfs/dbraw/zinc/03/69/56/1071036956.db2.gz UNAJOSKQAXJHOS-OKRUAUFTSA-N -1 0 692.831 6.015 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)ccc12 ZINC000585281272 1071037086 /nfs/dbraw/zinc/03/70/86/1071037086.db2.gz YAZJJJGVJJYZKX-JOCHJYFZSA-N -1 0 686.296 6.537 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000408926806 1071071615 /nfs/dbraw/zinc/07/16/15/1071071615.db2.gz RATDMROGJYURPP-UHFFFAOYSA-N -1 0 674.595 5.410 40 0 KKABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1ccc(Br)c(Cl)c1 ZINC000409204917 1071073282 /nfs/dbraw/zinc/07/32/82/1071073282.db2.gz DHQPWNYHIGOCSF-RZNTYIFUSA-N -1 0 536.618 5.790 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Br)cc2)c1 ZINC000408924694 1071081427 /nfs/dbraw/zinc/08/14/27/1071081427.db2.gz LNOUEJZZXWFHDO-UHFFFAOYSA-N -1 0 551.484 5.139 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1 ZINC000408922206 1071092567 /nfs/dbraw/zinc/09/25/67/1071092567.db2.gz NXQFERRENFKZKH-ZSJKCPIUSA-N -1 0 609.125 5.520 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1 ZINC000408922204 1071092582 /nfs/dbraw/zinc/09/25/82/1071092582.db2.gz NXQFERRENFKZKH-QARYAGPDSA-N -1 0 609.125 5.520 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)cc(Cl)c4[O-])c(=O)n32)cc1 ZINC000408919674 1071115557 /nfs/dbraw/zinc/11/55/57/1071115557.db2.gz BHMJIZASCOIPQE-BYHQVZLYSA-N -1 0 593.952 5.030 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H](C(=O)N(CC(=O)[O-])Cc3ccc(F)c(Cl)c3)[C@@H](CCc3ccc(Cl)cc3)O[C@@H]21 ZINC000585263529 1071146511 /nfs/dbraw/zinc/14/65/11/1071146511.db2.gz QPVMIPYDOBMHRP-MXDRFLMZSA-N -1 0 656.622 8.410 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408936908 1071205939 /nfs/dbraw/zinc/20/59/39/1071205939.db2.gz ITPODMNVXPOXAL-NBQDTTAVSA-N -1 0 782.653 5.866 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCc4ccc(C(=O)[O-])cc4)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408936352 1071212921 /nfs/dbraw/zinc/21/29/21/1071212921.db2.gz HXMVSIDUSAFNAX-SOJUGJLBSA-N -1 0 721.626 5.634 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000110708190 1071242720 /nfs/dbraw/zinc/24/27/20/1071242720.db2.gz OMCBEQNSKBXSFJ-ZUGOUDHMSA-N -1 0 527.708 6.332 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000110708617 1071243421 /nfs/dbraw/zinc/24/34/21/1071243421.db2.gz SQQKSXXTFILEOZ-RWKDAGRZSA-N -1 0 541.735 6.720 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1OCC ZINC000110708746 1071244028 /nfs/dbraw/zinc/24/40/28/1071244028.db2.gz AYLVDTRAZTWWTO-VTDZHAFVSA-N -1 0 507.718 6.668 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OCC ZINC000110708761 1071244135 /nfs/dbraw/zinc/24/41/35/1071244135.db2.gz MCBFUVSVVPZRNA-QABZMDFXSA-N -1 0 507.718 6.524 40 0 KKABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408933028 1071247389 /nfs/dbraw/zinc/24/73/89/1071247389.db2.gz GUMJAIWCNYKINN-UUYOSTAYSA-N -1 0 632.838 5.713 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n21 ZINC000408946930 1071264312 /nfs/dbraw/zinc/26/43/12/1071264312.db2.gz IXZROKGJZWYKKS-ZFWDJNJRSA-N -1 0 671.953 5.570 40 0 KKABRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408941788 1071306674 /nfs/dbraw/zinc/30/66/74/1071306674.db2.gz KHYNHSFTBAEJPZ-QHZSLAKNSA-N -1 0 669.539 5.009 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408939588 1071322998 /nfs/dbraw/zinc/32/29/98/1071322998.db2.gz SYZNYNNOJGFBDM-QRVIBDJDSA-N -1 0 567.019 5.609 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCc5ccc(C(=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC ZINC000408956153 1071380102 /nfs/dbraw/zinc/38/01/02/1071380102.db2.gz YVYDTJSJYMWMBG-SXSMZTLPSA-N -1 0 737.625 5.254 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408693547 1071391048 /nfs/dbraw/zinc/39/10/48/1071391048.db2.gz ZLPZBLGBWYEVDM-NRFANRHFSA-N -1 0 535.666 5.003 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3[O-])c(=O)n21 ZINC000408957896 1071442521 /nfs/dbraw/zinc/44/25/21/1071442521.db2.gz ULOCBZGNPSNZMS-HUHAETNCSA-N -1 0 656.780 5.079 40 0 KKABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)sc2c1CCCC2 ZINC000408714900 1071474444 /nfs/dbraw/zinc/47/44/44/1071474444.db2.gz SFVZZQHTQFMZTN-UHFFFAOYSA-N -1 0 536.741 5.198 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408714760 1071475293 /nfs/dbraw/zinc/47/52/93/1071475293.db2.gz NQNNHHVSLGUHNC-UHFFFAOYSA-N -1 0 551.734 5.198 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408995613 1071551739 /nfs/dbraw/zinc/55/17/39/1071551739.db2.gz MNSYVXLFQHHITB-AUTFUCJRSA-N -1 0 687.952 5.190 40 0 KKABRM O=c1[nH]c(-c2cc(Br)cc(I)c2[O-])nc2sc3c(c21)CCCC3 ZINC000408734387 1071565430 /nfs/dbraw/zinc/56/54/30/1071565430.db2.gz GACUFPSNYAXNFF-UHFFFAOYSA-N -1 0 503.159 5.015 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408993489 1071565913 /nfs/dbraw/zinc/56/59/13/1071565913.db2.gz DKBPYAFTGCHRGN-OINPTKSXSA-N -1 0 625.102 5.856 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc4c5c(cccc53)CC4)sc2c1 ZINC000408992197 1071573202 /nfs/dbraw/zinc/57/32/02/1071573202.db2.gz ZZBLXOCGETUZHT-UHFFFAOYSA-N -1 0 539.638 6.229 40 0 KKABRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000408731074 1071584005 /nfs/dbraw/zinc/58/40/05/1071584005.db2.gz ITLGWEUXYPHKPU-IYVASWNSSA-N -1 0 625.530 5.507 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408991127 1071584568 /nfs/dbraw/zinc/58/45/68/1071584568.db2.gz MWJOBPXKDTWLAQ-KUSDHMTMSA-N -1 0 620.683 5.211 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)N(c1ccccc1)c1ccccc1)OCc1ccccc1 ZINC000408739132 1071606099 /nfs/dbraw/zinc/60/60/99/1071606099.db2.gz YBBKCCVEHRRPKY-SANMLTNESA-N -1 0 718.329 6.804 40 0 KKABRM Cc1ccc(C)c(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738689 1071608327 /nfs/dbraw/zinc/60/83/27/1071608327.db2.gz UYHGFBDHLJLBHK-JOCHJYFZSA-N -1 0 670.285 5.694 40 0 KKABRM Cc1sc(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)nc1-c1ccccc1 ZINC000408738304 1071609292 /nfs/dbraw/zinc/60/92/92/1071609292.db2.gz RGVHANBGPJPZFR-QFIPXVFZSA-N -1 0 739.373 6.510 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1 ZINC000409001383 1071644892 /nfs/dbraw/zinc/64/48/92/1071644892.db2.gz ICJYUXGTFKDNBR-DEOSSOPVSA-N -1 0 732.312 6.977 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409001195 1071647182 /nfs/dbraw/zinc/64/71/82/1071647182.db2.gz VHUQHVRICDVMBN-SFKHYTNKSA-N -1 0 629.090 5.572 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000408753661 1071656411 /nfs/dbraw/zinc/65/64/11/1071656411.db2.gz BLOYQDBROUKAQF-OBVMJLIASA-N -1 0 640.353 5.166 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000408751493 1071670630 /nfs/dbraw/zinc/67/06/30/1071670630.db2.gz ZYKJJNVWZSPHLQ-IRXDYDNUSA-N -1 0 505.459 6.181 40 0 KKABRM COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1 ZINC000408751158 1071671186 /nfs/dbraw/zinc/67/11/86/1071671186.db2.gz XEGCIASQUAEZRP-UHFFFAOYSA-N -1 0 809.150 8.036 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409015624 1071671323 /nfs/dbraw/zinc/67/13/23/1071671323.db2.gz OUFFNBBXVNXBKR-HVDVVURSSA-N -1 0 757.606 5.764 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408750928 1071672708 /nfs/dbraw/zinc/67/27/08/1071672708.db2.gz UFEGLILDPTWHOA-UHFFFAOYSA-N -1 0 827.596 8.989 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 ZINC000408750707 1071673213 /nfs/dbraw/zinc/67/32/13/1071673213.db2.gz QRCZMLFMIWYXID-UHFFFAOYSA-N -1 0 736.099 8.589 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408750448 1071675547 /nfs/dbraw/zinc/67/55/47/1071675547.db2.gz NASCANCLYFNJNX-XZOQPEGZSA-N -1 0 536.719 7.149 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000408750377 1071677787 /nfs/dbraw/zinc/67/77/87/1071677787.db2.gz MCURRKXYIFZFRL-UHFFFAOYSA-N -1 0 505.621 6.101 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408749883 1071680984 /nfs/dbraw/zinc/68/09/84/1071680984.db2.gz JURTZZHYPQPTON-CVEARBPZSA-N -1 0 518.060 5.818 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409013632 1071679816 /nfs/dbraw/zinc/67/98/16/1071679816.db2.gz CFYYOHKKEHNDSH-USUYAHAESA-N -1 0 604.732 5.050 40 0 KKABRM O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCOCC4)cc3s2)cc1 ZINC000408749270 1071685582 /nfs/dbraw/zinc/68/55/82/1071685582.db2.gz MVQUHHLVJRGGEH-UHFFFAOYSA-N -1 0 533.631 5.012 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 ZINC000408749159 1071686827 /nfs/dbraw/zinc/68/68/27/1071686827.db2.gz DXAHHFOWAULQFE-DLBZAZTESA-N -1 0 533.469 5.863 40 0 KKABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409012985 1071681932 /nfs/dbraw/zinc/68/19/32/1071681932.db2.gz LTUYRLPYZFAXMJ-SGEFVQMOSA-N -1 0 613.280 5.477 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1Cl ZINC000408748434 1071692508 /nfs/dbraw/zinc/69/25/08/1071692508.db2.gz AGPZFCCTTIRSRF-UHFFFAOYSA-N -1 0 827.596 8.989 40 0 KKABRM O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)NC4CCCCC4)cc3s2)cc1 ZINC000408748343 1071694107 /nfs/dbraw/zinc/69/41/07/1071694107.db2.gz CDJWUHINKLKVME-UHFFFAOYSA-N -1 0 545.686 6.602 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408760255 1071697971 /nfs/dbraw/zinc/69/79/71/1071697971.db2.gz VNALFMWBQKKURO-ARLGEPFESA-N -1 0 655.954 5.074 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409023502 1071715494 /nfs/dbraw/zinc/71/54/94/1071715494.db2.gz FXMZCIUBUPNCEP-KMCFWPMWSA-N -1 0 807.062 6.479 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n21 ZINC000409023492 1071715529 /nfs/dbraw/zinc/71/55/29/1071715529.db2.gz FJDKROGDRLGGOO-XIHDXPBISA-N -1 0 833.495 5.848 40 0 KKABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409020875 1071725226 /nfs/dbraw/zinc/72/52/26/1071725226.db2.gz UZMJWPYZSUMPTL-NNLQFVHNSA-N -1 0 707.280 5.161 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409036273 1071742887 /nfs/dbraw/zinc/74/28/87/1071742887.db2.gz VICRYOCXHRXVOW-OCDQFKQQSA-N -1 0 768.626 5.476 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409036175 1071744722 /nfs/dbraw/zinc/74/47/22/1071744722.db2.gz AGDRMCPFSGILMO-RIFKOAFWSA-N -1 0 812.679 5.875 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000409035281 1071752012 /nfs/dbraw/zinc/75/20/12/1071752012.db2.gz PIWAYDYPLPHLMA-CRCYZHLCSA-N -1 0 685.980 5.961 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409035292 1071752029 /nfs/dbraw/zinc/75/20/29/1071752029.db2.gz JMEMSUFVMNCALL-RIFKOAFWSA-N -1 0 721.228 5.923 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)S2)cc1 ZINC000408776293 1071750454 /nfs/dbraw/zinc/75/04/54/1071750454.db2.gz NEDNUUUXNLSFCF-SCRHHBKZSA-N -1 0 539.451 5.888 40 0 KKABRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)sc2=N1 ZINC000409032435 1071780777 /nfs/dbraw/zinc/78/07/77/1071780777.db2.gz JLGVQEYVRQXUFH-LMSRTUJASA-N -1 0 806.416 5.285 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)sc2=N1 ZINC000409030382 1071799364 /nfs/dbraw/zinc/79/93/64/1071799364.db2.gz DBSDVKOXMHVANA-UQDCTOEPSA-N -1 0 665.562 5.616 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409046978 1071827000 /nfs/dbraw/zinc/82/70/00/1071827000.db2.gz SSJFWDYUHAKVMT-LMWPEEHHSA-N -1 0 844.531 5.551 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Cl)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000409046997 1071827593 /nfs/dbraw/zinc/82/75/93/1071827593.db2.gz STOVYQFVHRIUBT-UAMLYEQYSA-N -1 0 677.175 5.525 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000409043240 1071861864 /nfs/dbraw/zinc/86/18/64/1071861864.db2.gz DKSSJMLSBZWJJI-FQKMCRJQSA-N -1 0 641.529 5.852 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000408783499 1071870638 /nfs/dbraw/zinc/87/06/38/1071870638.db2.gz LXHZKPNVCCABSD-BQZLQMKDSA-N -1 0 616.477 5.739 40 0 KKABRM CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408783370 1071871486 /nfs/dbraw/zinc/87/14/86/1071871486.db2.gz OELHPANRDJTPLW-UMKNAPPCSA-N -1 0 630.504 6.129 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3[O-])sc2=N1 ZINC000409042340 1071871664 /nfs/dbraw/zinc/87/16/64/1071871664.db2.gz KHDNKHOGOBFAHQ-BJJGPXNVSA-N -1 0 626.356 5.362 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)S2)cc1 ZINC000408791425 1071890968 /nfs/dbraw/zinc/89/09/68/1071890968.db2.gz YPUZSLHWEDYVGP-GCPBHNERSA-N -1 0 529.445 6.433 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039109 1071901857 /nfs/dbraw/zinc/90/18/57/1071901857.db2.gz QMKQCCUYFZVRNL-PGNBASISSA-N -1 0 856.688 5.029 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000409038437 1071909568 /nfs/dbraw/zinc/90/95/68/1071909568.db2.gz OYFOXDOZCRRNSR-UQDCTOEPSA-N -1 0 621.111 5.507 40 0 KKABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)N(CC(=O)OC)C2=S)cc1 ZINC000409053004 1071942873 /nfs/dbraw/zinc/94/28/73/1071942873.db2.gz GCHNDRUBPNSDBB-IWIPYMOSSA-N -1 0 565.047 5.327 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409047857 1071976187 /nfs/dbraw/zinc/97/61/87/1071976187.db2.gz NMKBNVKMUYMRRA-PIXWUVMMSA-N -1 0 637.110 5.206 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409080616 1072122383 /nfs/dbraw/zinc/12/23/83/1072122383.db2.gz ITUFDRGEZMEQEW-FSEOGBMLSA-N -1 0 701.979 5.580 40 0 KKABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000409083489 1072200097 /nfs/dbraw/zinc/20/00/97/1072200097.db2.gz AXORZNCBUJULBA-YDZHTSKRSA-N -1 0 505.548 5.105 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409096615 1072232775 /nfs/dbraw/zinc/23/27/75/1072232775.db2.gz KNDZNOGVEACYTG-QTQKINJDSA-N -1 0 596.536 5.278 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)cc4)c(=O)n32)cc1 ZINC000409090836 1072277887 /nfs/dbraw/zinc/27/78/87/1072277887.db2.gz QOGXTQLMNXAPOB-FATJQOLTSA-N -1 0 631.710 5.160 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409101688 1072312366 /nfs/dbraw/zinc/31/23/66/1072312366.db2.gz XGTYTGXTHQMTRL-ADUBFANXSA-N -1 0 661.780 5.543 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409101055 1072316794 /nfs/dbraw/zinc/31/67/94/1072316794.db2.gz PBTVOZHIZWRDRG-KMBIYUNPSA-N -1 0 610.519 5.369 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409099360 1072325841 /nfs/dbraw/zinc/32/58/41/1072325841.db2.gz QMGPBIVBRFDUFM-SELCLYCASA-N -1 0 720.642 5.161 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409099337 1072327164 /nfs/dbraw/zinc/32/71/64/1072327164.db2.gz QIECBZAJLSLETF-JLHDDXNDSA-N -1 0 676.191 5.051 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409335628 1072337139 /nfs/dbraw/zinc/33/71/39/1072337139.db2.gz XWNVVWMPQBYAPA-UHFFFAOYSA-N -1 0 579.700 5.190 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409105026 1072352635 /nfs/dbraw/zinc/35/26/35/1072352635.db2.gz HUMSBDBGXWPHOT-OXDPQRGISA-N -1 0 656.160 5.877 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409104479 1072354322 /nfs/dbraw/zinc/35/43/22/1072354322.db2.gz IZBYXPYHIBLHII-NNAGEYCMSA-N -1 0 616.139 5.034 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)C2=O)cc1 ZINC000409103671 1072359707 /nfs/dbraw/zinc/35/97/07/1072359707.db2.gz DXJNSBBLZAGMPS-CVKSISIWSA-N -1 0 555.612 5.462 40 0 KKABRM CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409110724 1072395296 /nfs/dbraw/zinc/39/52/96/1072395296.db2.gz YEVWUWGQFPXIIT-BKUYFWCQSA-N -1 0 522.395 6.032 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000409123516 1072415299 /nfs/dbraw/zinc/41/52/99/1072415299.db2.gz GTRKDIKOHIZNGH-RGVLZGJSSA-N -1 0 575.380 5.153 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)cc1Cl ZINC000409343168 1072442437 /nfs/dbraw/zinc/44/24/37/1072442437.db2.gz GHESDRNWEFWHRP-GRSHGNNSSA-N -1 0 561.797 5.736 40 0 KKABRM COc1cccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000409123738 1072470266 /nfs/dbraw/zinc/47/02/66/1072470266.db2.gz IIVONBUFEKZFOG-JJIBRWJFSA-N -1 0 503.576 5.642 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2Br)c1 ZINC000409136772 1072475844 /nfs/dbraw/zinc/47/58/44/1072475844.db2.gz VHROCCMBNYPBJG-LFVJCYFKSA-N -1 0 552.446 6.395 40 0 KKABRM O=C1S/C(=C/c2cc(I)c([O-])c(I)c2)C(=O)N1CCCc1ccccc1 ZINC000409134297 1072492900 /nfs/dbraw/zinc/49/29/00/1072492900.db2.gz OPHBYMAVQUYTJX-LFIBNONCSA-N -1 0 591.208 5.271 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409131269 1072511135 /nfs/dbraw/zinc/51/11/35/1072511135.db2.gz MYDGHUDAYNLCSS-FRKPEAEDSA-N -1 0 502.759 5.355 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Br)c1 ZINC000409127717 1072529579 /nfs/dbraw/zinc/52/95/79/1072529579.db2.gz FQIGENZPPGOZFC-LPYMAVHISA-N -1 0 530.440 6.343 40 0 KKABRM CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000409351834 1072531800 /nfs/dbraw/zinc/53/18/00/1072531800.db2.gz WYIUUONQGRKPTD-LJQANCHMSA-N -1 0 550.468 5.068 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409145644 1072585623 /nfs/dbraw/zinc/58/56/23/1072585623.db2.gz RDXAXAHMTIQYHB-KOEQRZSOSA-N -1 0 596.499 6.794 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2I)cc1 ZINC000409145731 1072586129 /nfs/dbraw/zinc/58/61/29/1072586129.db2.gz QVPGYVLEQVUCOZ-LPYMAVHISA-N -1 0 577.440 6.185 40 0 KKABRM CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000409360230 1072609803 /nfs/dbraw/zinc/60/98/03/1072609803.db2.gz MIKLLZSFXREKTN-UHFFFAOYSA-N -1 0 511.456 5.467 40 0 KKABRM O=C1S/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)N1CC1CCCCC1 ZINC000409148905 1072639341 /nfs/dbraw/zinc/63/93/41/1072639341.db2.gz UHUCBPCQCAXYHT-RIYZIHGNSA-N -1 0 522.202 5.376 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409148779 1072640529 /nfs/dbraw/zinc/64/05/29/1072640529.db2.gz RQHONRNSOZDIAL-LFVJCYFKSA-N -1 0 582.472 6.404 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c1C ZINC000409368732 1072662560 /nfs/dbraw/zinc/66/25/60/1072662560.db2.gz KBUXFSPUWAUNPW-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM Cc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378799 1072672656 /nfs/dbraw/zinc/67/26/56/1072672656.db2.gz RRWLHQSFWLKBFE-LEWJYISDSA-N -1 0 583.437 5.507 40 0 KKABRM COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378600 1072675601 /nfs/dbraw/zinc/67/56/01/1072675601.db2.gz QOAPOWRIYQQPAC-NHCUHLMSSA-N -1 0 599.436 5.207 40 0 KKABRM COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378598 1072675677 /nfs/dbraw/zinc/67/56/77/1072675677.db2.gz QOAPOWRIYQQPAC-LEWJYISDSA-N -1 0 599.436 5.207 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000409378234 1072676778 /nfs/dbraw/zinc/67/67/78/1072676778.db2.gz NVIPJPCNLFYAEP-WOJBJXKFSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Br ZINC000409377713 1072678937 /nfs/dbraw/zinc/67/89/37/1072678937.db2.gz JCICVBJPPWJGRS-PMACEKPBSA-N -1 0 648.306 5.961 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387074 1072683578 /nfs/dbraw/zinc/68/35/78/1072683578.db2.gz SXVIHMMKXXCZJA-XKZIYDEJSA-N -1 0 506.649 6.278 40 0 KKABRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)[O-])C2=O)ccc1Cl ZINC000409158560 1072693689 /nfs/dbraw/zinc/69/36/89/1072693689.db2.gz RKKMWMAHZOCCOV-KEBDBYFISA-N -1 0 625.881 5.198 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1C ZINC000409385248 1072693917 /nfs/dbraw/zinc/69/39/17/1072693917.db2.gz GWPCPOHRMDIMBE-VXKWHMMOSA-N -1 0 597.464 5.815 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383349 1072702461 /nfs/dbraw/zinc/70/24/61/1072702461.db2.gz WHYADYBFTZVZSW-PMACEKPBSA-N -1 0 571.196 5.775 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c(C)c1 ZINC000409176762 1072706839 /nfs/dbraw/zinc/70/68/39/1072706839.db2.gz WZWKVULCTZXCAN-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409382216 1072708388 /nfs/dbraw/zinc/70/83/88/1072708388.db2.gz MAVBQFDHFISGNI-VQTJNVASSA-N -1 0 682.751 6.614 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])c(C)c1 ZINC000409381986 1072709878 /nfs/dbraw/zinc/70/98/78/1072709878.db2.gz JNXPDVNYRVYILN-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409381437 1072711320 /nfs/dbraw/zinc/71/13/20/1072711320.db2.gz GZBNBICQGDPKRO-SFTDATJTSA-N -1 0 611.228 5.239 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Br)c1 ZINC000409381082 1072715079 /nfs/dbraw/zinc/71/50/79/1072715079.db2.gz ROLPMASAEDZJKK-WOJBJXKFSA-N -1 0 648.306 5.961 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1C ZINC000409380251 1072718259 /nfs/dbraw/zinc/71/82/59/1072718259.db2.gz AKVABQDUISJZAN-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409389440 1072733294 /nfs/dbraw/zinc/73/32/94/1072733294.db2.gz BAWDPVWTWCHNGF-CFRMEGHHSA-N -1 0 579.472 5.512 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)o1 ZINC000409387372 1072744199 /nfs/dbraw/zinc/74/41/99/1072744199.db2.gz WBSRYBOWBZIQIT-SRZZPIQSSA-N -1 0 619.389 5.185 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000409183694 1072782653 /nfs/dbraw/zinc/78/26/53/1072782653.db2.gz SAHOJXULTJVPTR-UHFFFAOYSA-N -1 0 536.256 5.358 40 0 KKABRM CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409411750 1072794017 /nfs/dbraw/zinc/79/40/17/1072794017.db2.gz KXEJRUIOTDFXLZ-UHFFFAOYSA-N -1 0 607.754 5.509 40 0 KKABRM COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000409411516 1072794303 /nfs/dbraw/zinc/79/43/03/1072794303.db2.gz IGVDRQMBXBOOOJ-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 ZINC000409411269 1072797296 /nfs/dbraw/zinc/79/72/96/1072797296.db2.gz VSHRZSMELLGRHY-UHFFFAOYSA-N -1 0 532.687 6.657 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c(OC)c1 ZINC000409411145 1072799038 /nfs/dbraw/zinc/79/90/38/1072799038.db2.gz DENHLJKQXWCOPG-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)cc1C ZINC000409411167 1072799078 /nfs/dbraw/zinc/79/90/78/1072799078.db2.gz DYNJKEOAGIQHMO-UHFFFAOYSA-N -1 0 672.534 7.483 40 0 KKABRM Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)CC1 ZINC000409411016 1072800290 /nfs/dbraw/zinc/80/02/90/1072800290.db2.gz SHLDCNGAMPHBJR-UHFFFAOYSA-N -1 0 504.439 5.065 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000409410432 1072804975 /nfs/dbraw/zinc/80/49/75/1072804975.db2.gz MXFMINOHUFUIIB-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1 ZINC000409410077 1072807037 /nfs/dbraw/zinc/80/70/37/1072807037.db2.gz SYFLMQDWSVAWSR-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)cc2)cc1OC ZINC000409409841 1072808744 /nfs/dbraw/zinc/80/87/44/1072808744.db2.gz JHHGAQRREAGXQS-UHFFFAOYSA-N -1 0 609.726 5.199 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000409409635 1072809339 /nfs/dbraw/zinc/80/93/39/1072809339.db2.gz PPRUWRCJAARLKM-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C ZINC000409408951 1072813324 /nfs/dbraw/zinc/81/33/24/1072813324.db2.gz FIAHCRIWEKZZOB-UHFFFAOYSA-N -1 0 539.701 5.652 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c1 ZINC000409408111 1072817954 /nfs/dbraw/zinc/81/79/54/1072817954.db2.gz IQFBUTPDCBZZPR-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000253407182 1072836454 /nfs/dbraw/zinc/83/64/54/1072836454.db2.gz VRFWJSCLROXBBW-DEMQQHKJSA-N -1 0 659.905 5.202 40 0 biogenic,in-vitro KKABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000409189592 1072875136 /nfs/dbraw/zinc/87/51/36/1072875136.db2.gz RBRXXSPQHRWGTL-MFOYZWKCSA-N -1 0 510.797 5.334 40 0 KKABRM CC(C)(OC(=O)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000644163806 1072911138 /nfs/dbraw/zinc/91/11/38/1072911138.db2.gz XNVLFKGBPWDJCQ-JKTAQSHESA-N -1 0 546.664 5.700 40 0 KKABRM CC(C)(OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000644163854 1072911164 /nfs/dbraw/zinc/91/11/64/1072911164.db2.gz BIRNQHZMNQDGPI-KPBQOBRZSA-N -1 0 588.745 6.870 40 0 KKABRM CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H](C(=O)[O-])COC2(C)C)c2ccccc21 ZINC001350724062 1072919360 /nfs/dbraw/zinc/91/93/60/1072919360.db2.gz BVOXZEOINKCAMZ-BVRKHOPBSA-N -1 0 653.732 5.922 40 0 KKABRM COc1ccc([C@H]2SC[C@H](NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@H]2C(=O)[O-])c(OC)c1 ZINC001350724117 1072919393 /nfs/dbraw/zinc/91/93/93/1072919393.db2.gz HYOCLBUVPYODEB-UZFGVPKDSA-N -1 0 604.725 5.241 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)o1 ZINC000409198332 1072930146 /nfs/dbraw/zinc/93/01/46/1072930146.db2.gz CSQSZUGUJUNJNN-JMIUGGIZSA-N -1 0 575.824 6.044 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409217289 1072943698 /nfs/dbraw/zinc/94/36/98/1072943698.db2.gz ORNILHJIEVOEAF-WSDLNYQXSA-N -1 0 635.863 6.861 40 0 KKABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(c2cccc(Cl)c2)C1=O ZINC000409209551 1072968552 /nfs/dbraw/zinc/96/85/52/1072968552.db2.gz CKHIXWPNADQBCD-LHHJGKSTSA-N -1 0 594.608 5.411 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409221609 1072998153 /nfs/dbraw/zinc/99/81/53/1072998153.db2.gz SXCRDRNRWMFYEE-DEDYPNTBSA-N -1 0 597.427 5.040 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409234356 1073051118 /nfs/dbraw/zinc/05/11/18/1073051118.db2.gz VUJOJEANPYLTFC-WSDLNYQXSA-N -1 0 588.863 6.625 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409241867 1073099178 /nfs/dbraw/zinc/09/91/78/1073099178.db2.gz SMFJURUSBRITNU-CIAFOILYSA-N -1 0 527.360 5.767 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409241092 1073104720 /nfs/dbraw/zinc/10/47/20/1073104720.db2.gz RAMYNNKPINLKNO-YDZHTSKRSA-N -1 0 552.992 5.301 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Br)cc1 ZINC000409251318 1073130068 /nfs/dbraw/zinc/13/00/68/1073130068.db2.gz UXCNSDCSDUULKR-CIAFOILYSA-N -1 0 586.236 5.582 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409251965 1073189979 /nfs/dbraw/zinc/18/99/79/1073189979.db2.gz RNBGHKZQOKDYIG-FSJBWODESA-N -1 0 676.460 5.781 40 0 KKABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)[O-] ZINC001560403771 1073193924 /nfs/dbraw/zinc/19/39/24/1073193924.db2.gz VFGWZFCMMGGZKH-UHFFFAOYSA-N -1 0 539.608 6.464 40 0 KKABRM COc1ccc2c(c1OCc1ccccc1)CC(C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC001560406057 1073194422 /nfs/dbraw/zinc/19/44/22/1073194422.db2.gz GYCBAGROYSYNHN-UHFFFAOYSA-N -1 0 506.578 5.608 40 0 KKABRM CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC001560410843 1073196132 /nfs/dbraw/zinc/19/61/32/1073196132.db2.gz QZSDJNFMZJBBDJ-XNTDXEJSSA-N -1 0 585.189 8.787 40 0 KKABRM CC(C)=CCC/C(C(=O)[O-])=C1\[C@@H]2[C@H](O)C=C3[C@](C)(CC[C@@H]4[C@H](C)[C@H](O)CC[C@]34C)[C@@]2(C)C[C@@H]1OC(C)=O ZINC001569985933 1073197067 /nfs/dbraw/zinc/19/70/67/1073197067.db2.gz DOCBWOTZOGLGKD-CDSCHXPXSA-N -1 0 514.703 5.586 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc43)C2=O)o1 ZINC000409274546 1073308676 /nfs/dbraw/zinc/30/86/76/1073308676.db2.gz PKGFLDRVNOPPLZ-OYKKKHCWSA-N -1 0 512.543 5.781 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c4cccc(OC)c4[nH]c3-c3ccccc3)C(=O)[O-])o2)c1 ZINC000408635104 195483304 /nfs/dbraw/zinc/48/33/04/195483304.db2.gz YUWIHHAJODFROK-HAHDFKILSA-N -1 0 529.574 6.129 40 0 KKABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)cc2)nc(C)n1 ZINC000000943978 551588232 /nfs/dbraw/zinc/58/82/32/551588232.db2.gz VTLRMWBQBOFULS-UHFFFAOYSA-N -1 0 567.465 5.341 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001096268 551607610 /nfs/dbraw/zinc/60/76/10/551607610.db2.gz QHZWOKIZDNTZLP-UHFFFAOYSA-N -1 0 597.690 5.086 40 0 KKABRM O=S(=O)([N-]c1nc2ccccc2nc1Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1Cl ZINC000003259669 552325581 /nfs/dbraw/zinc/32/55/81/552325581.db2.gz VXJXIDUPPSRWJO-UHFFFAOYSA-N -1 0 548.666 7.441 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc2ccccc21 ZINC000003328448 552358251 /nfs/dbraw/zinc/35/82/51/552358251.db2.gz NBLMQECOHNCNSA-UHFFFAOYSA-N -1 0 549.450 6.489 40 0 KKABRM COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)[O-])C(C)(C)C)c1ccccc1 ZINC000003916209 552421933 /nfs/dbraw/zinc/42/19/33/552421933.db2.gz NSMABJUGSNPHMN-BHYWQNONSA-N -1 0 572.746 6.110 40 0 in-vitro KKABRM Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(=O)c5ccccc5)nc4C)cs3)cc2)no1 ZINC000006088852 552530585 /nfs/dbraw/zinc/53/05/85/552530585.db2.gz ROBONXHPTZQHJJ-UHFFFAOYSA-N -1 0 552.663 5.668 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)cc1 ZINC000008396847 552995812 /nfs/dbraw/zinc/99/58/12/552995812.db2.gz PSBNZVSXEQSCDE-MDAVEWACSA-N -1 0 661.710 6.591 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000008454908 553069969 /nfs/dbraw/zinc/06/99/69/553069969.db2.gz ZTZQBWCQGCBWND-KWTUGZJPSA-N -1 0 623.511 5.566 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C(c2cccc3ccccc32)C[C@@H]1c1ccccc1 ZINC000008454901 553069984 /nfs/dbraw/zinc/06/99/84/553069984.db2.gz FGOVVGJWSQIOPC-XNFLFYSQSA-N -1 0 607.468 5.273 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3cccc(F)c3)[C@H]2C)cc1OC ZINC000012417230 553365268 /nfs/dbraw/zinc/36/52/68/553365268.db2.gz RAICGVRSUXTSJO-PSVKNFIHSA-N -1 0 500.364 6.238 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000012662253 553412417 /nfs/dbraw/zinc/41/24/17/553412417.db2.gz VOEPPBMZZPJBHY-LSYVVFLFSA-N -1 0 537.697 5.102 40 0 KKABRM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S[C@@H](C(=O)N2CCc3ccccc32)c2ccccc2)cc1 ZINC000013578777 553475408 /nfs/dbraw/zinc/47/54/08/553475408.db2.gz LKABRZCUOUXZHU-CMTIAEDTSA-N -1 0 512.631 5.715 40 0 KKABRM O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013681882 553484724 /nfs/dbraw/zinc/48/47/24/553484724.db2.gz MXLSHDMUAIDRAK-UHFFFAOYSA-N -1 0 501.482 5.519 40 0 KKABRM CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000014153780 553503608 /nfs/dbraw/zinc/50/36/08/553503608.db2.gz XDWUTFFPYXEZQD-GOSISDBHSA-N -1 0 514.047 5.538 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000014155157 553505012 /nfs/dbraw/zinc/50/50/12/553505012.db2.gz CJTKPVVUHHUFSU-UHFFFAOYSA-N -1 0 514.047 5.540 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl ZINC000014155833 553505373 /nfs/dbraw/zinc/50/53/73/553505373.db2.gz IIDPTVGFNPWLHE-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000014275221 553508034 /nfs/dbraw/zinc/50/80/34/553508034.db2.gz MSPTXCRFLNXURA-ZZXKWVIFSA-N -1 0 502.206 6.792 40 0 KKABRM CC(C)c1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000016575802 553568490 /nfs/dbraw/zinc/56/84/90/553568490.db2.gz NGDGHYKPXCTVGD-UHFFFAOYSA-N -1 0 500.212 5.160 40 0 KKABRM CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000017887979 553600387 /nfs/dbraw/zinc/60/03/87/553600387.db2.gz GBNWYUGARAOTQC-KCHLEUMXSA-N -1 0 516.594 5.324 40 0 KKABRM CC1(C)CC[C@]23CO[C@H]1[C@H]2[C@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)[O-])C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000072330349 553649392 /nfs/dbraw/zinc/64/93/92/553649392.db2.gz UWRNPJWINMCXCL-XBTCOILUSA-N -1 0 590.845 8.801 40 0 KKABRM CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)c7ccccc7C(=O)[O-])C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O ZINC000072332803 553650082 /nfs/dbraw/zinc/65/00/82/553650082.db2.gz RAPPKYAGWMUEGB-QYKYYDDTSA-N -1 0 604.828 8.327 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)ccc1Cl ZINC000020451794 553651305 /nfs/dbraw/zinc/65/13/05/553651305.db2.gz MYORVHIROJYETL-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020455887 553652841 /nfs/dbraw/zinc/65/28/41/553652841.db2.gz UHMYXOZKERBFIH-VWLOTQADSA-N -1 0 520.607 5.454 40 0 KKABRM CCOP(=O)(OCC)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000074937964 553654139 /nfs/dbraw/zinc/65/41/39/553654139.db2.gz ZLKINTPTJROFDS-SANMLTNESA-N -1 0 523.522 5.112 40 0 KKABRM CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)[O-])c4ccccn4)ccc3n2C)cc1 ZINC000077287071 553658722 /nfs/dbraw/zinc/65/87/22/553658722.db2.gz UGEWTLXHMYKLCO-UHFFFAOYSA-N -1 0 599.692 5.334 40 0 in-vitro KKABRM CCc1ccc(CCOc2ccc(-c3cc(C[C@H]4SC(=O)[N-]C4=O)ccc3OCCc3ccc(CC)cn3)cc2)nc1 ZINC000077292397 553659652 /nfs/dbraw/zinc/65/96/52/553659652.db2.gz VWPCWJMGWMWSGX-JGCGQSQUSA-N -1 0 581.738 6.406 40 0 in-vitro KKABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 ZINC000085342826 553678574 /nfs/dbraw/zinc/67/85/74/553678574.db2.gz XYUJDXIFUOLGIX-UHFFFAOYSA-N -1 0 508.191 5.190 40 0 KKABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020108691 553691449 /nfs/dbraw/zinc/69/14/49/553691449.db2.gz RPPVLPCNLSLZBL-AREMUKBSSA-N -1 0 520.607 5.454 40 0 KKABRM CS(=O)(=O)[N-]c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Oc1ccccc1 ZINC000095101114 553700344 /nfs/dbraw/zinc/70/03/44/553700344.db2.gz HECSHAQSVSJDMO-QYVZARNFSA-N -1 0 536.609 5.247 40 0 KKABRM COc1ccccc1[C@H]1CC(c2c(C)nc3ccccc3c2-c2ccc(C)cc2)=NN1C(=O)CCC(=O)[O-] ZINC000095532156 553702795 /nfs/dbraw/zinc/70/27/95/553702795.db2.gz WFZVCXDXVHWXDH-AREMUKBSSA-N -1 0 507.590 6.070 40 0 KKABRM CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000097942938 553768075 /nfs/dbraw/zinc/76/80/75/553768075.db2.gz QGUUDBBSUGWPKG-CVYRBCPQSA-N -1 0 536.466 6.151 40 0 KKABRM CCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)[O-])cs2)cc(Br)c1OCc1ccccc1Cl ZINC000097942959 553768271 /nfs/dbraw/zinc/76/82/71/553768271.db2.gz BNGWZGJCKUDVKB-BQYQJAHWSA-N -1 0 551.846 5.816 40 0 KKABRM CCCCOc1ccc(N2C(=O)CC(N(C(=O)Nc3cccc4ccccc43)c3cnn(Cc4ccc(F)cc4)c3)=C2[O-])cc1 ZINC000097948832 553797075 /nfs/dbraw/zinc/79/70/75/553797075.db2.gz UEYBJNAKTUQRNO-JGCGQSQUSA-N -1 0 605.670 6.773 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCOCC1 ZINC000026117704 553816781 /nfs/dbraw/zinc/81/67/81/553816781.db2.gz IKTIMBNXDOGPLE-UHFFFAOYSA-N -1 0 519.044 5.127 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc(Cl)c1 ZINC000032116388 553864736 /nfs/dbraw/zinc/86/47/36/553864736.db2.gz XOFQDKIXVKVWCX-UHFFFAOYSA-N -1 0 502.777 5.743 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000097967384 553917619 /nfs/dbraw/zinc/91/76/19/553917619.db2.gz NGLQIOFVLWATFD-AAEPNQCFSA-N -1 0 572.731 7.100 40 0 KKABRM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000097982289 554000871 /nfs/dbraw/zinc/00/08/71/554000871.db2.gz KHAMYUXTAFVNBD-CLLDFNAGSA-N -1 0 543.726 6.254 40 0 KKABRM COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986442 554024082 /nfs/dbraw/zinc/02/40/82/554024082.db2.gz FFPOFFWKSHSDKU-VIZSFHNOSA-N -1 0 540.947 5.093 40 0 KKABRM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c1 ZINC000098006787 554062076 /nfs/dbraw/zinc/06/20/76/554062076.db2.gz RLLPEQDOCYPKOA-VWAYNFHMSA-N -1 0 601.658 6.574 40 0 KKABRM COc1ccc([C@H]2c3c(Br)ccc(C(=O)[O-])c3N[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C)cc1OC ZINC000098007965 554065081 /nfs/dbraw/zinc/06/50/81/554065081.db2.gz CSHSVMFAGLJLGM-VJHPCUNCSA-N -1 0 550.371 7.118 40 0 KKABRM O=C([O-])c1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2cc(Cl)cc(Cl)c2)ccc1Cl ZINC000098008968 554068492 /nfs/dbraw/zinc/06/84/92/554068492.db2.gz XTIKCPTVBAYWRS-UHFFFAOYSA-N -1 0 577.833 6.052 40 0 KKABRM COC(=O)N(C1c2ccccc2-c2ccccc21)[C@H]1c2ccccc2CCc2cc(OCC(=O)[O-])ccc21 ZINC000098177431 554176893 /nfs/dbraw/zinc/17/68/93/554176893.db2.gz IBNZZKCTCLOTQP-PMERELPUSA-N -1 0 505.570 6.176 40 0 KKABRM COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000100007779 554179043 /nfs/dbraw/zinc/17/90/43/554179043.db2.gz QPQHODCABVZDTF-GORDUTHDSA-N -1 0 593.091 5.207 40 0 KKABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000100008182 554179550 /nfs/dbraw/zinc/17/95/50/554179550.db2.gz IWVUHEXVZJXSDW-UHFFFAOYSA-N -1 0 555.191 5.032 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000100097048 554218647 /nfs/dbraw/zinc/21/86/47/554218647.db2.gz YWOCLFRFEOBFSW-UHFFFAOYSA-N -1 0 582.512 5.909 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(F)cc3)[C@@H]3CCc5ccccc5[C@@H]3N=4)o2)cc1Cl ZINC000100140695 554227926 /nfs/dbraw/zinc/22/79/26/554227926.db2.gz RMMVAJBTTREWPU-ATULSMQDSA-N -1 0 585.056 6.016 40 0 KKABRM COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000100309186 554298180 /nfs/dbraw/zinc/29/81/80/554298180.db2.gz CFDPFCPGPBMQLQ-GORDUTHDSA-N -1 0 565.081 5.215 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000043523785 554298786 /nfs/dbraw/zinc/29/87/86/554298786.db2.gz KZMHNEBMQDBQND-LBNZKSCFSA-N -1 0 556.740 5.757 40 0 in-vitro KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(I)cc1 ZINC000100309526 554298833 /nfs/dbraw/zinc/29/88/33/554298833.db2.gz GIKBQVSVMHSHLM-UHFFFAOYSA-N -1 0 535.135 5.820 40 0 KKABRM CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100310188 554299915 /nfs/dbraw/zinc/29/99/15/554299915.db2.gz UKIORKKUGNNRHO-CQSZACIVSA-N -1 0 540.439 6.267 40 0 KKABRM CCCCCCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000100311186 554300662 /nfs/dbraw/zinc/30/06/62/554300662.db2.gz FXDUOMPPYDFGSU-UHFFFAOYSA-N -1 0 530.282 6.003 40 0 KKABRM CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000100311315 554300992 /nfs/dbraw/zinc/30/09/92/554300992.db2.gz FAEPWGLIZZPYGZ-UHFFFAOYSA-N -1 0 540.439 6.269 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000044899911 554308136 /nfs/dbraw/zinc/30/81/36/554308136.db2.gz JFSVTSSAOMBXCU-UHFFFAOYSA-N -1 0 510.040 6.080 40 0 KKABRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100353268 554331761 /nfs/dbraw/zinc/33/17/61/554331761.db2.gz RHZKIDADPZWQRJ-LITSAYRRSA-N -1 0 610.070 5.245 40 0 KKABRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100353259 554331773 /nfs/dbraw/zinc/33/17/73/554331773.db2.gz RHZKIDADPZWQRJ-GGXMVOPNSA-N -1 0 610.070 5.245 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053314340 554335872 /nfs/dbraw/zinc/33/58/72/554335872.db2.gz RSNBTFLYJQQPNN-QRVIBDJDSA-N -1 0 554.418 5.971 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[S@](=O)CC1(CC(=O)[O-])CC1 ZINC000059111123 554380852 /nfs/dbraw/zinc/38/08/52/554380852.db2.gz QFTNWCBEAVHLQA-OJQPAKRZSA-N -1 0 602.196 7.964 40 0 in-vitro KKABRM CN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000059599920 554409127 /nfs/dbraw/zinc/40/91/27/554409127.db2.gz PHCPFOXXNFDEII-KSUKIFKWSA-N -1 0 501.995 6.275 40 0 KKABRM Cc1ccc(C(=O)[O-])cc1NC(=O)c1cc(Br)cc(Br)c1I ZINC000059825595 554431977 /nfs/dbraw/zinc/43/19/77/554431977.db2.gz FBLJDLHOCKGMRL-UHFFFAOYSA-N -1 0 538.961 5.075 40 0 KKABRM Cc1cc(C(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1[O-] ZINC000026742388 561818238 /nfs/dbraw/zinc/81/82/38/561818238.db2.gz DJQDZIVQNQACIX-UHFFFAOYSA-N -1 0 652.053 6.700 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059883272 554460141 /nfs/dbraw/zinc/46/01/41/554460141.db2.gz QAZSYAXNARAFIP-UHFFFAOYSA-N -1 0 628.172 5.909 40 0 KKABRM O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(O)cc3c2-c2ccccc2)C[C@H]1c1cccc(Br)c1 ZINC000100855034 554493479 /nfs/dbraw/zinc/49/34/79/554493479.db2.gz IMDSUPMVVICZLV-QHCPKHFHSA-N -1 0 560.404 5.618 40 0 KKABRM COc1cccc([C@@H]2CC(c3c(C)nc4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCC(=O)[O-])c1 ZINC000100857206 554493751 /nfs/dbraw/zinc/49/37/51/554493751.db2.gz QBYDCTRQEHPXFD-SANMLTNESA-N -1 0 528.008 6.415 40 0 KKABRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000062715872 554508255 /nfs/dbraw/zinc/50/82/55/554508255.db2.gz IYZDGTCISLAAEP-KCQSEKJDSA-N -1 0 514.803 5.507 40 0 KKABRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000062715868 554508305 /nfs/dbraw/zinc/50/83/05/554508305.db2.gz IYZDGTCISLAAEP-FLSMSTFGSA-N -1 0 514.803 5.507 40 0 KKABRM CCC(/C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000064858626 554518448 /nfs/dbraw/zinc/51/84/48/554518448.db2.gz YACHGFWEQXFSBS-NNGXZTKYSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM CCCCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)[O-])Nc1ccc(Br)cc1-2 ZINC000101011517 554558081 /nfs/dbraw/zinc/55/80/81/554558081.db2.gz HJXRHKRPWACDMZ-JOCHJYFZSA-N -1 0 545.459 5.940 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc4ccccc43)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000101070455 554575000 /nfs/dbraw/zinc/57/50/00/554575000.db2.gz PGQXRJQFWNBJMS-XNFLFYSQSA-N -1 0 607.468 5.273 40 0 KKABRM CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102758599 555050610 /nfs/dbraw/zinc/05/06/10/555050610.db2.gz POKKWNDGYCCNNY-TZRRMPRUSA-N -1 0 505.412 5.798 40 0 KKABRM Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102942103 555170321 /nfs/dbraw/zinc/17/03/21/555170321.db2.gz NLRGCVWODUBTCB-RBJSKKJNSA-N -1 0 556.412 6.138 40 0 KKABRM Cc1cccc(C)c1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102944900 555171401 /nfs/dbraw/zinc/17/14/01/555171401.db2.gz FTIDQNJBYQFDHN-VIZCGCQYSA-N -1 0 503.554 5.889 40 0 KKABRM Cc1cccc(C)c1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944903 555171408 /nfs/dbraw/zinc/17/14/08/555171408.db2.gz FTIDQNJBYQFDHN-FREGXXQWSA-N -1 0 503.554 5.889 40 0 KKABRM CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])c2ccc(Cl)c(Cl)c2)[C@@H]2OC(=O)c3ccccc32)cc1 ZINC000102949080 555172479 /nfs/dbraw/zinc/17/24/79/555172479.db2.gz FHVIPLRTYBLADV-ZJSXRUAMSA-N -1 0 510.329 5.114 40 0 KKABRM O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102950865 555173029 /nfs/dbraw/zinc/17/30/29/555173029.db2.gz OEYWCRGGCROSDB-JYFHCDHNSA-N -1 0 551.904 6.430 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000102973573 555183566 /nfs/dbraw/zinc/18/35/66/555183566.db2.gz IQTBBRRZFWIGTE-GWJPWWOOSA-N -1 0 538.504 6.266 40 0 KKABRM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000102980513 555187664 /nfs/dbraw/zinc/18/76/64/555187664.db2.gz GWGHYOBSEXVFNQ-IGKIAQTJSA-N -1 0 520.566 5.676 40 0 KKABRM COc1ccc(OC)c(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103513309 555422700 /nfs/dbraw/zinc/42/27/00/555422700.db2.gz FNDYDIKFWGWYQF-UJCZQSIQSA-N -1 0 536.628 5.292 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000103790122 555479813 /nfs/dbraw/zinc/47/98/13/555479813.db2.gz QZXSQOSKGOEDMU-JLHDDXNDSA-N -1 0 596.705 5.199 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@H]1O ZINC000230077419 560036093 /nfs/dbraw/zinc/03/60/93/560036093.db2.gz SLLMHUNWRZOHCM-OBJCRARUSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000111469580 562825450 /nfs/dbraw/zinc/82/54/50/562825450.db2.gz BPPUSHKUNZUGCC-JQTKYWOZSA-N -1 0 594.620 5.033 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000111469577 562825468 /nfs/dbraw/zinc/82/54/68/562825468.db2.gz BPPUSHKUNZUGCC-GBIJUZDQSA-N -1 0 594.620 5.033 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000103865418 571368011 /nfs/dbraw/zinc/36/80/11/571368011.db2.gz GRMJUJSUJNNJOG-IMUCPKNRSA-N -1 0 619.699 5.458 40 0 KKABRM O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000104407107 571380839 /nfs/dbraw/zinc/38/08/39/571380839.db2.gz LEJGDFJLSBLLBM-UHFFFAOYSA-N -1 0 553.467 7.180 40 0 KKABRM O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc21 ZINC000104407102 571380854 /nfs/dbraw/zinc/38/08/54/571380854.db2.gz QEXQRTIYTISXMB-UHFFFAOYSA-N -1 0 535.090 6.885 40 0 KKABRM O=C([O-])c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(Br)cc3)C3=C(N=4)c4ccccc4CC3)o2)c1 ZINC000104655992 571383897 /nfs/dbraw/zinc/38/38/97/571383897.db2.gz LHCWDZLECKOQAV-HRIDGTDGSA-N -1 0 609.501 6.039 40 0 KKABRM Cn1c(=O)c(C(=O)C[C@H](Nc2ccccc2Br)c2ccc3c(c2)OCO3)c([O-])c2ccccc21 ZINC000104827492 571386715 /nfs/dbraw/zinc/38/67/15/571386715.db2.gz KPUBWYQIIUIXGB-IBGZPJMESA-N -1 0 521.367 5.162 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1cc(Cl)ccc1Cl ZINC000105005364 571389217 /nfs/dbraw/zinc/38/92/17/571389217.db2.gz KIIHBPODHBSVRR-UHFFFAOYSA-N -1 0 526.250 5.902 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(Br)s1 ZINC000105005357 571389184 /nfs/dbraw/zinc/38/91/84/571389184.db2.gz LLECQTGOYCHFAX-UHFFFAOYSA-N -1 0 542.285 5.419 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 ZINC000105304275 571393162 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RUUGLPMLUKVCQH-AUWJEWJLSA-N -1 0 597.599 5.491 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1 ZINC000107938239 571421829 /nfs/dbraw/zinc/42/18/29/571421829.db2.gz JLEWMQPZVOHWLT-UHFFFAOYSA-N -1 0 505.039 6.292 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c(C)c1 ZINC000108077801 571422258 /nfs/dbraw/zinc/42/22/58/571422258.db2.gz BYSOUBFDPPIUIU-UHFFFAOYSA-N -1 0 519.066 6.600 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 ZINC000108115175 571422368 /nfs/dbraw/zinc/42/23/68/571422368.db2.gz VANBJQOOEBVDKH-UHFFFAOYSA-N -1 0 535.647 5.157 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000108314570 571423085 /nfs/dbraw/zinc/42/30/85/571423085.db2.gz ROAFYGOXSDRSHY-UHFFFAOYSA-N -1 0 560.028 5.333 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1 ZINC000109710240 571429840 /nfs/dbraw/zinc/42/98/40/571429840.db2.gz AIWAGIVVVRVVSK-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000109802093 571430131 /nfs/dbraw/zinc/43/01/31/571430131.db2.gz VMPJZQFUSIEVBS-PLNPHXOGSA-N -1 0 618.711 6.017 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)ccc1Cl ZINC000109924298 571430212 /nfs/dbraw/zinc/43/02/12/571430212.db2.gz YGLYPRYJPGBDDA-UHFFFAOYSA-N -1 0 535.109 7.241 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000111470152 571433001 /nfs/dbraw/zinc/43/30/01/571433001.db2.gz DJKCKJJLYPVRMF-CLNXTWJPSA-N -1 0 622.724 5.616 40 0 KKABRM CC(=O)c1ccc(NC(=O)[C@@H](Sc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c2ccccc2)cc1 ZINC000112094325 571433836 /nfs/dbraw/zinc/43/38/36/571433836.db2.gz WKWSIEPXLWPJAN-PVHODMMVSA-N -1 0 528.630 5.967 40 0 KKABRM Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)S(C)(=O)=O)c1 ZINC000112256208 571437464 /nfs/dbraw/zinc/43/74/64/571437464.db2.gz DRLSGZPPWNTSAK-UHFFFAOYSA-N -1 0 565.717 5.442 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000113619688 571440871 /nfs/dbraw/zinc/44/08/71/571440871.db2.gz LDGZROXASYJSKC-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000118918142 571444536 /nfs/dbraw/zinc/44/45/36/571444536.db2.gz LKTNKGZAOGSPBT-GQWWYUHDSA-N -1 0 514.703 6.130 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000118918882 571445191 /nfs/dbraw/zinc/44/51/91/571445191.db2.gz VOEPPBMZZPJBHY-LZMNFKLUSA-N -1 0 537.697 5.102 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000118919049 571445509 /nfs/dbraw/zinc/44/55/09/571445509.db2.gz ATIQTHDLWUOXDT-FVQBYLBZSA-N -1 0 576.734 5.584 40 0 KKABRM COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)s2)cc1 ZINC000223235505 571448642 /nfs/dbraw/zinc/44/86/42/571448642.db2.gz YOHOGSSYMCGDNF-UHFFFAOYSA-N -1 0 529.043 5.537 40 0 KKABRM CC(C)(C)OC(=O)N(OCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)OC(C)(C)C ZINC000137798803 571450729 /nfs/dbraw/zinc/45/07/29/571450729.db2.gz ALGUUBFSURDOAV-SANMLTNESA-N -1 0 641.718 5.369 40 0 KKABRM COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1OC ZINC000139724121 571453707 /nfs/dbraw/zinc/45/37/07/571453707.db2.gz GNYLIUQSSLCUGL-OAHLLOKOSA-N -1 0 551.484 5.386 40 0 KKABRM O=c1/c(=C\c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000145523409 571456428 /nfs/dbraw/zinc/45/64/28/571456428.db2.gz HUPPKJFDVRVVOS-SEXPAEGTSA-N -1 0 539.871 5.985 40 0 KKABRM COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1C(C)C ZINC000223303266 571457909 /nfs/dbraw/zinc/45/79/09/571457909.db2.gz JOAYKWWOVJKUJU-FQEVSTJZSA-N -1 0 529.102 6.689 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 ZINC000150341374 571458181 /nfs/dbraw/zinc/45/81/81/571458181.db2.gz JDQXDQAWLGHIOK-UHFFFAOYSA-N -1 0 697.086 5.743 40 0 KKABRM Cc1cccc(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c1C ZINC000150345735 571459975 /nfs/dbraw/zinc/45/99/75/571459975.db2.gz OVELNGSMQMDFQU-JOCHJYFZSA-N -1 0 670.285 5.694 40 0 KKABRM C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383306 571467767 /nfs/dbraw/zinc/46/77/67/571467767.db2.gz STRALUBHIWMABJ-TUYDZOLPSA-N -1 0 676.882 8.251 40 0 KKABRM COc1ccc(OC)c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])c1 ZINC000150385948 571469074 /nfs/dbraw/zinc/46/90/74/571469074.db2.gz BJVSAKHBPSHLBI-UHFFFAOYSA-N -1 0 616.882 5.704 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387111 571469750 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/nfs/dbraw/zinc/25/62/24/572256224.db2.gz YHSKIGFTEVRKPT-UHFFFAOYSA-N -1 0 569.452 5.238 40 0 KKABRM O=C([O-])c1cc(N(Cc2cccc(OCc3ccc(F)cc3)c2)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408570106 572256266 /nfs/dbraw/zinc/25/62/66/572256266.db2.gz YZADDRCOHROLKJ-UHFFFAOYSA-N -1 0 540.591 5.787 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)(OC(=O)CCCCCOC(=O)[C@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)[O-] ZINC000248257600 572257364 /nfs/dbraw/zinc/25/73/64/572257364.db2.gz LJDGHYJOZMDVTJ-UUHZFOPJSA-N -1 0 774.954 8.773 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1OC ZINC000408601572 572272953 /nfs/dbraw/zinc/27/29/53/572272953.db2.gz ANLKVZXDWHNHEX-UHFFFAOYSA-N -1 0 608.116 5.691 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408607263 572275041 /nfs/dbraw/zinc/27/50/41/572275041.db2.gz JLMLBBQBRGEKFJ-UHFFFAOYSA-N -1 0 547.833 6.137 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000408608350 572275433 /nfs/dbraw/zinc/27/54/33/572275433.db2.gz LGGBGQWKIASALM-UHFFFAOYSA-N -1 0 546.361 5.018 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2Cl)cc1C ZINC000408612493 572276889 /nfs/dbraw/zinc/27/68/89/572276889.db2.gz VMGHRTOWUQUPFU-UHFFFAOYSA-N -1 0 549.136 7.478 40 0 KKABRM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1)C(=O)NC1CCCCC1 ZINC000408612946 572277176 /nfs/dbraw/zinc/27/71/76/572277176.db2.gz ZRWAZIFSVZNYOB-LJQANCHMSA-N -1 0 529.058 6.149 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408613498 572277236 /nfs/dbraw/zinc/27/72/36/572277236.db2.gz UQTXVLXRFRRVLJ-UHFFFAOYSA-N -1 0 521.205 6.110 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)c1 ZINC000408613879 572277567 /nfs/dbraw/zinc/27/75/67/572277567.db2.gz WUGYBPGGKYKJCC-UHFFFAOYSA-N -1 0 525.624 6.754 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1 ZINC000408614204 572277770 /nfs/dbraw/zinc/27/77/70/572277770.db2.gz ZSOQNXUZMJILOS-UHFFFAOYSA-N -1 0 509.169 6.240 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)ccc2Cl)c(C)c1 ZINC000408615364 572278198 /nfs/dbraw/zinc/27/81/98/572278198.db2.gz PLADKSWFYBKSJP-UHFFFAOYSA-N -1 0 526.058 5.636 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc45)o3)cc2)c(OC)c1 ZINC000408615492 572278276 /nfs/dbraw/zinc/27/82/76/572278276.db2.gz AXBCNPFRLZIIFN-UHFFFAOYSA-N -1 0 502.548 5.656 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc2Cl)cc1C ZINC000408620092 572280940 /nfs/dbraw/zinc/28/09/40/572280940.db2.gz MWDFQWVPFJJHCP-UHFFFAOYSA-N -1 0 553.467 6.894 40 0 KKABRM CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000408621291 572281532 /nfs/dbraw/zinc/28/15/32/572281532.db2.gz OYUSLSKVVPOIBM-UHFFFAOYSA-N -1 0 515.031 5.967 40 0 KKABRM Cc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408626232 572283810 /nfs/dbraw/zinc/28/38/10/572283810.db2.gz VDHAHOGHFQUMLT-UHFFFAOYSA-N -1 0 527.429 7.147 40 0 KKABRM O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408626308 572283848 /nfs/dbraw/zinc/28/38/48/572283848.db2.gz WJFAQHKWEDLMCK-UHFFFAOYSA-N -1 0 521.082 6.861 40 0 KKABRM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000408630026 572285648 /nfs/dbraw/zinc/28/56/48/572285648.db2.gz MKJHCAAZVZFZGM-UHFFFAOYSA-N -1 0 523.964 5.122 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408630695 572286419 /nfs/dbraw/zinc/28/64/19/572286419.db2.gz AIKCQWVNGWHEGT-MXAYSNPKSA-N -1 0 531.565 6.114 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408630690 572286436 /nfs/dbraw/zinc/28/64/36/572286436.db2.gz AEWWSVYGYVRKAI-AFPJDJCSSA-N -1 0 719.768 8.115 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630711 572286442 /nfs/dbraw/zinc/28/64/42/572286442.db2.gz ALLFVMLPWBRNLN-UCQKPKSFSA-N -1 0 570.465 6.531 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc(Cl)cc3Cl)C(=O)[O-])n[nH]2)c1 ZINC000408630763 572286533 /nfs/dbraw/zinc/28/65/33/572286533.db2.gz AVDAZHPWKVEPOE-KSEXSDGBSA-N -1 0 558.443 6.593 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)ccc1Cl ZINC000408630973 572286898 /nfs/dbraw/zinc/28/68/98/572286898.db2.gz YQIOWWVMTIVIFE-UHFFFAOYSA-N -1 0 500.020 5.230 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OCc4ccc(Cl)cc4)ccc4ccccc43)C(=O)[O-])o2)c1 ZINC000408631108 572286923 /nfs/dbraw/zinc/28/69/23/572286923.db2.gz CBIVSIOWHKYIEN-YUMHPJSZSA-N -1 0 575.042 7.357 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632445 572288800 /nfs/dbraw/zinc/28/88/00/572288800.db2.gz QATVGMCRJUSPOH-WQRHYEAKSA-N -1 0 538.851 5.979 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])o1 ZINC000408631297 572287293 /nfs/dbraw/zinc/28/72/93/572287293.db2.gz DFUFATOLHYWEIL-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM COC(=O)c1cc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])o2)ccc1Cl ZINC000408631381 572287403 /nfs/dbraw/zinc/28/74/03/572287403.db2.gz IEEHWYFBBOWMFK-JAIQZWGSSA-N -1 0 546.388 6.052 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631323 572287423 /nfs/dbraw/zinc/28/74/23/572287423.db2.gz DGYADCQBZLSSMB-ROTLSHHCSA-N -1 0 691.519 6.531 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccn2-c2ccc(Br)cc2)C(=O)[O-])n[nH]1 ZINC000408631369 572287424 /nfs/dbraw/zinc/28/74/24/572287424.db2.gz IAKIGTSUJLNCHQ-UNOMPAQXSA-N -1 0 531.819 5.905 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(C)cc4)cc3)C(=O)[O-])o2)c1 ZINC000408631505 572287608 /nfs/dbraw/zinc/28/76/08/572287608.db2.gz FGVLDUVPQUYOQS-MSXFZWOLSA-N -1 0 504.564 5.859 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(F)cc2)C(=O)[O-])n[nH]1 ZINC000408631574 572287762 /nfs/dbraw/zinc/28/77/62/572287762.db2.gz KKZOWRAEHUMLON-UUYOSTAYSA-N -1 0 511.962 6.070 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])o1 ZINC000408631551 572287789 /nfs/dbraw/zinc/28/77/89/572287789.db2.gz FMYCRPVXADEEME-UUYOSTAYSA-N -1 0 573.852 6.958 40 0 KKABRM O=C([O-])C(=Cc1cc(Cl)ccc1OCc1ccc(F)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631669 572287861 /nfs/dbraw/zinc/28/78/61/572287861.db2.gz AHEOFZURQJAVBQ-MTJSOVHGSA-N -1 0 516.381 6.714 40 0 KKABRM CCOc1c(Br)cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1OC ZINC000408631655 572287871 /nfs/dbraw/zinc/28/78/71/572287871.db2.gz LAGVHZGKHHERCW-MFOYZWKCSA-N -1 0 540.823 5.521 40 0 KKABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])o1 ZINC000408631836 572287976 /nfs/dbraw/zinc/28/79/76/572287976.db2.gz MBLJYIBFXUFSBA-IUXPMGMMSA-N -1 0 530.227 6.498 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631857 572288181 /nfs/dbraw/zinc/28/81/81/572288181.db2.gz GVBYSASELCCASO-QFEZKATASA-N -1 0 517.607 5.779 40 0 KKABRM COc1c(Br)cc(Br)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408632060 572288297 /nfs/dbraw/zinc/28/82/97/572288297.db2.gz DAAGZWHLSWPBKE-AUWJEWJLSA-N -1 0 545.640 5.877 40 0 KKABRM CCn1c(S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632304 572288595 /nfs/dbraw/zinc/28/85/95/572288595.db2.gz IOJXAJXPTYRLTM-RAWMCFOBSA-N -1 0 695.419 7.857 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(N4CCCCC4)o3)C(=O)[O-])o2)c1 ZINC000408632298 572288606 /nfs/dbraw/zinc/28/86/06/572288606.db2.gz IMDDTFUNZWJZPT-PDGQHHTCSA-N -1 0 536.404 5.317 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccccc2Cl)c(Br)c1)Sc1nc2ccccc2[nH]1 ZINC000408632336 572288683 /nfs/dbraw/zinc/28/86/83/572288683.db2.gz DNKXMRKDJYEVEU-MTJSOVHGSA-N -1 0 515.816 6.776 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000408632353 572288729 /nfs/dbraw/zinc/28/87/29/572288729.db2.gz DUSHDNLHNPFHHF-UUYOSTAYSA-N -1 0 511.397 6.131 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)[O-])o2)c1 ZINC000408632412 572288747 /nfs/dbraw/zinc/28/87/47/572288747.db2.gz IQBXKIYAOMVDDU-KSEXSDGBSA-N -1 0 524.982 6.204 40 0 KKABRM Cc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc2n1Cc1ccccc1Cl ZINC000408632395 572288785 /nfs/dbraw/zinc/28/87/85/572288785.db2.gz FLQKLPCIDUSFGQ-OYKKKHCWSA-N -1 0 536.440 7.573 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OCc3ccc(Cl)c(Cl)c3)C(=O)[O-])o2)c1 ZINC000408632514 572288885 /nfs/dbraw/zinc/28/88/85/572288885.db2.gz JJBBXIKGVSULHE-KSEXSDGBSA-N -1 0 593.872 7.511 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632585 572288938 /nfs/dbraw/zinc/28/89/38/572288938.db2.gz ROEFREIZITXQFN-JJFYIABZSA-N -1 0 620.884 6.841 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])o1 ZINC000408632557 572289025 /nfs/dbraw/zinc/28/90/25/572289025.db2.gz JPMZBFHLXQQCGX-NYAPKIOYSA-N -1 0 672.768 8.273 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])o1 ZINC000408632743 572289307 /nfs/dbraw/zinc/28/93/07/572289307.db2.gz SBSSPLGOHOKFCD-PXNMLYILSA-N -1 0 652.223 5.777 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633110 572289687 /nfs/dbraw/zinc/28/96/87/572289687.db2.gz VXWZELFJPSAAOH-WQRHYEAKSA-N -1 0 569.396 5.306 40 0 KKABRM CCn1c(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632840 572289390 /nfs/dbraw/zinc/28/93/90/572289390.db2.gz KRWGUOYJLNZGQX-PKAZHMFMSA-N -1 0 576.505 8.222 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632832 572289398 /nfs/dbraw/zinc/28/93/98/572289398.db2.gz KRKUFYCTEKTSSB-MYYYXRDXSA-N -1 0 552.052 6.432 40 0 KKABRM CCn1c(S/C(=C\c2c3cc(OC)ccc3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632861 572289415 /nfs/dbraw/zinc/28/94/15/572289415.db2.gz KTGVWGHAWOMYDL-ONUIUJJFSA-N -1 0 556.644 6.357 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408633018 572289549 /nfs/dbraw/zinc/28/95/49/572289549.db2.gz LAHFMQXJSPFZQR-YSMPRRRNSA-N -1 0 545.592 6.422 40 0 KKABRM O=C([O-])C(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632945 572289557 /nfs/dbraw/zinc/28/95/57/572289557.db2.gz HXMKQNZVNXZJDS-NDENLUEZSA-N -1 0 715.738 7.131 40 0 KKABRM O=C([O-])C(=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632925 572289559 /nfs/dbraw/zinc/28/95/59/572289559.db2.gz HQJSTKPQPQSTAK-NHDPSOOVSA-N -1 0 532.836 7.229 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633092 572289690 /nfs/dbraw/zinc/28/96/90/572289690.db2.gz VWJCJTXKZJHXNM-FMCGGJTJSA-N -1 0 541.988 6.078 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(OCc3ccccc3F)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408633150 572289849 /nfs/dbraw/zinc/28/98/49/572289849.db2.gz WLLIRLWWIFJSBS-YSMPRRRNSA-N -1 0 562.022 7.223 40 0 KKABRM CCn1c(S/C(=C\c2c3cccc(OC)c3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633209 572289856 /nfs/dbraw/zinc/28/98/56/572289856.db2.gz MHGMUMQWCIRAJH-UQQQWYQISA-N -1 0 556.644 6.357 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])n[nH]1 ZINC000408633159 572289880 /nfs/dbraw/zinc/28/98/80/572289880.db2.gz WQHRRLZLBXMSPZ-JJFYIABZSA-N -1 0 562.862 7.237 40 0 KKABRM CCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633452 572290190 /nfs/dbraw/zinc/29/01/90/572290190.db2.gz YOSAPVHDJYAQPV-XHPQRKPJSA-N -1 0 506.631 7.018 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633509 572290250 /nfs/dbraw/zinc/29/02/50/572290250.db2.gz NRGAYLDCPJSFTM-HAHDFKILSA-N -1 0 556.471 7.077 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(Br)cc3)C(=O)[O-])o2)c1 ZINC000408633628 572290396 /nfs/dbraw/zinc/29/03/96/572290396.db2.gz OGCSJIQEUQDRCI-QRVIBDJDSA-N -1 0 569.433 6.313 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cccc(Br)c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633731 572290459 /nfs/dbraw/zinc/29/04/59/572290459.db2.gz OWNWWBPGWONJNF-NDENLUEZSA-N -1 0 528.384 5.729 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])o1 ZINC000408633723 572290493 /nfs/dbraw/zinc/29/04/93/572290493.db2.gz OTWOJZFPTBIVHM-UUYOSTAYSA-N -1 0 573.852 6.958 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633786 572290553 /nfs/dbraw/zinc/29/05/53/572290553.db2.gz PLSUMDKTCWRDTP-STZFKDTASA-N -1 0 588.505 6.707 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000408633749 572290613 /nfs/dbraw/zinc/29/06/13/572290613.db2.gz MAGJRNFUYCJGQY-MTJSOVHGSA-N -1 0 654.313 7.189 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)[O-])o2)c1 ZINC000408633809 572290647 /nfs/dbraw/zinc/29/06/47/572290647.db2.gz PRMKLXFXMVJCKS-NHDPSOOVSA-N -1 0 512.628 6.272 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408633871 572290713 /nfs/dbraw/zinc/29/07/13/572290713.db2.gz QDLYIFLEJHQDPC-KSEXSDGBSA-N -1 0 569.433 6.313 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633858 572290731 /nfs/dbraw/zinc/29/07/31/572290731.db2.gz QAIBHQDUPOHLGO-XKZIYDEJSA-N -1 0 546.432 6.767 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408633902 572290735 /nfs/dbraw/zinc/29/07/35/572290735.db2.gz NBPAVATZXNGLPJ-UCQKPKSFSA-N -1 0 543.428 7.239 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408633978 572290841 /nfs/dbraw/zinc/29/08/41/572290841.db2.gz QOTXDDVELFBHBR-QFEZKATASA-N -1 0 513.575 5.975 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(Br)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633971 572290850 /nfs/dbraw/zinc/29/08/50/572290850.db2.gz QNJAIWNZNREIJR-JYRVWZFOSA-N -1 0 533.629 5.954 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408633962 572290858 /nfs/dbraw/zinc/29/08/58/572290858.db2.gz QKQZFFOLQZYFGO-OPVMPGTRSA-N -1 0 589.453 6.866 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000408633924 572290866 /nfs/dbraw/zinc/29/08/66/572290866.db2.gz NLWFRYIWTTVGCU-MTJSOVHGSA-N -1 0 590.858 6.832 40 0 KKABRM O=C([O-])/C(=C/c1cc(Br)cc(I)c1O)Sc1nc2ccccc2o1 ZINC000408634056 572290942 /nfs/dbraw/zinc/29/09/42/572290942.db2.gz OHPIDRGAQSRLSA-MLPAPPSSSA-N -1 0 518.126 5.118 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[O-])o1 ZINC000408634016 572290962 /nfs/dbraw/zinc/29/09/62/572290962.db2.gz QZORBNILAXSEGJ-RZNTYIFUSA-N -1 0 562.623 5.847 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)cc(I)c1OCc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634075 572291006 /nfs/dbraw/zinc/29/10/06/572291006.db2.gz OPWIJFUXOCVCKH-JAIQZWGSSA-N -1 0 716.722 7.396 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(OCc3ccccc3F)ccc3ccccc32)C(=O)[O-])o1 ZINC000408634180 572291049 /nfs/dbraw/zinc/29/10/49/572291049.db2.gz RTDYHWVAGHVOLS-YSMPRRRNSA-N -1 0 563.006 7.488 40 0 KKABRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000408634131 572291076 /nfs/dbraw/zinc/29/10/76/572291076.db2.gz PNHGSZSGYRUFLK-OYKKKHCWSA-N -1 0 535.456 7.308 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)[O-])o1 ZINC000408634315 572291350 /nfs/dbraw/zinc/29/13/50/572291350.db2.gz UEZTXCIADODEPS-UUYOSTAYSA-N -1 0 512.946 6.335 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])o1 ZINC000408634298 572291351 /nfs/dbraw/zinc/29/13/51/572291351.db2.gz UBGUZGCZYHCVIV-UUYOSTAYSA-N -1 0 573.852 6.958 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])o1 ZINC000408634463 572291519 /nfs/dbraw/zinc/29/15/19/572291519.db2.gz UYBBMCSDDHKMEE-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634549 572291585 /nfs/dbraw/zinc/29/15/85/572291585.db2.gz WAAUDNMGBFVEGE-MXAYSNPKSA-N -1 0 535.597 5.918 40 0 KKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])c2ccccc12 ZINC000408634510 572291615 /nfs/dbraw/zinc/29/16/15/572291615.db2.gz VOPHPWOGDXTOON-IWIPYMOSSA-N -1 0 505.596 5.752 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634605 572291616 /nfs/dbraw/zinc/29/16/16/572291616.db2.gz SHVJHQQFPGIEFM-UCQKPKSFSA-N -1 0 635.367 7.840 40 0 KKABRM CCOc1c(Br)cc(Br)cc1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408634666 572291694 /nfs/dbraw/zinc/29/16/94/572291694.db2.gz WGUPJGGFGUOGSZ-IUXPMGMMSA-N -1 0 585.274 5.630 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408634692 572291705 /nfs/dbraw/zinc/29/17/05/572291705.db2.gz WNSNIZNPPLVOBY-MXAYSNPKSA-N -1 0 548.020 6.628 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000408634633 572291718 /nfs/dbraw/zinc/29/17/18/572291718.db2.gz SSPDVFRIDVHUGN-BKUYFWCQSA-N -1 0 572.868 6.693 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634680 572291724 /nfs/dbraw/zinc/29/17/24/572291724.db2.gz WKMQTQPVABJFNJ-IWIPYMOSSA-N -1 0 584.923 7.486 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408634688 572291725 /nfs/dbraw/zinc/29/17/25/572291725.db2.gz WMOBSPNYGORPNW-QRVIBDJDSA-N -1 0 568.449 6.048 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408634632 572291733 /nfs/dbraw/zinc/29/17/33/572291733.db2.gz SSLKUMPQXCJSLU-QQXSKIMKSA-N -1 0 544.032 7.084 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000408634814 572291833 /nfs/dbraw/zinc/29/18/33/572291833.db2.gz VBOQLIABDVHMCC-FBHDLOMBSA-N -1 0 628.271 7.545 40 0 KKABRM O=C([O-])/C(=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc21)Sc1nc2ccccc2o1 ZINC000408634979 572292080 /nfs/dbraw/zinc/29/20/80/572292080.db2.gz WBEHSPNCVPJJMC-MYYYXRDXSA-N -1 0 532.415 7.540 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c(OCc4ccccc4F)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408635122 572292170 /nfs/dbraw/zinc/29/21/70/572292170.db2.gz ZAECWIRMYCPHFZ-RMORIDSASA-N -1 0 663.465 6.038 40 0 KKABRM O=C([O-])/C(=C/c1cccc(OCc2cccc3ccccc32)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635151 572292204 /nfs/dbraw/zinc/29/22/04/572292204.db2.gz XHXMKGTZPCEEPY-XYGWBWBKSA-N -1 0 514.990 7.340 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408635103 572292209 /nfs/dbraw/zinc/29/22/09/572292209.db2.gz YUNBDCVQBMPYET-MXAYSNPKSA-N -1 0 573.606 5.439 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)[O-])o1 ZINC000408635075 572292232 /nfs/dbraw/zinc/29/22/32/572292232.db2.gz YODFFUJGDNWUEV-YVNNLAQVSA-N -1 0 563.846 7.502 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000408635222 572292293 /nfs/dbraw/zinc/29/22/93/572292293.db2.gz YLJOQOUIYBTHJP-UUYOSTAYSA-N -1 0 572.868 6.693 40 0 KKABRM C[C@H](C(=O)OCC(=O)OCCOC(=O)C[C@](C)(C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)s1 ZINC000253606773 572300945 /nfs/dbraw/zinc/30/09/45/572300945.db2.gz VZZUAVGPVXDKQG-TXRXYBTHSA-N -1 0 662.738 5.437 40 0 KKABRM CC(/C=C/[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000256067959 572305407 /nfs/dbraw/zinc/30/54/07/572305407.db2.gz SGYKTDIJCLHSET-XVBZXLRBSA-N -1 0 512.687 6.149 40 0 in-vitro KKABRM CC(/C=C/[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C/C(C)=C/C(=O)[O-] ZINC000256067956 572305414 /nfs/dbraw/zinc/30/54/14/572305414.db2.gz SGYKTDIJCLHSET-OGESGGBMSA-N -1 0 512.687 6.149 40 0 in-vitro KKABRM CCCOc1ccc(C)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c(CC(C)C)c1 ZINC000257199689 572306298 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KKABRM COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)c(CCc4ccccc4)n3)C[C@@H]21 ZINC000585266795 1071000787 /nfs/dbraw/zinc/00/07/87/1071000787.db2.gz HUBZEPTZFXTWSD-NHZFLZHXSA-N -1 0 696.248 5.711 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])Cc1ccc(C(C)(C)C)cc1 ZINC000585266885 1071001038 /nfs/dbraw/zinc/00/10/38/1071001038.db2.gz SUAIJOVTTWEGCD-MGBGTMOVSA-N -1 0 625.213 7.590 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])Cc1ccc(C(C)(C)C)cc1 ZINC000585266886 1071001172 /nfs/dbraw/zinc/00/11/72/1071001172.db2.gz SUAIJOVTTWEGCD-XIFFEERXSA-N -1 0 625.213 7.590 40 0 KKABRM O=C([O-])c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1OCCc1ccc(Cl)cc1 ZINC000585266883 1071001228 /nfs/dbraw/zinc/00/12/28/1071001228.db2.gz SLCUSEKIVIYLOI-NDEPHWFRSA-N -1 0 562.497 7.230 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585266643 1071001560 /nfs/dbraw/zinc/00/15/60/1071001560.db2.gz 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1071006140 /nfs/dbraw/zinc/00/61/40/1071006140.db2.gz QQIHKFLCVYDTLG-WJOKGBTCSA-N -1 0 536.068 6.396 40 0 KKABRM CC(C)Cc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267627 1071006369 /nfs/dbraw/zinc/00/63/69/1071006369.db2.gz QTMJSRARHUQPHU-WJOKGBTCSA-N -1 0 520.069 6.592 40 0 KKABRM CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585267681 1071006552 /nfs/dbraw/zinc/00/65/52/1071006552.db2.gz TZKPYYQNDULNEI-SSEXGKCCSA-N -1 0 506.042 6.346 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 ZINC000585267693 1071006794 /nfs/dbraw/zinc/00/67/94/1071006794.db2.gz PMZRWQPVVIFMPA-UHFFFAOYSA-N -1 0 540.708 5.753 40 0 KKABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC[C@@H]2COc2ccccc2F)nc1CCc1ccccc1 ZINC000585267420 1071009487 /nfs/dbraw/zinc/00/94/87/1071009487.db2.gz MHJJACMRQDTKMU-HHHXNRCGSA-N -1 0 617.121 5.872 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CCC(=O)[O-])Cc2ccc(Cl)cc2)c(CCC2CCCCC2)n1 ZINC000585267459 1071009506 /nfs/dbraw/zinc/00/95/06/1071009506.db2.gz NBSHIDOFOGOXSX-UHFFFAOYSA-N -1 0 563.142 6.439 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000585267725 1071007090 /nfs/dbraw/zinc/00/70/90/1071007090.db2.gz PXHVRYCNSSDQGW-HKBQPEDESA-N -1 0 538.059 6.830 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CCOc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267728 1071007190 /nfs/dbraw/zinc/00/71/90/1071007190.db2.gz WLZCHSATXZFXSO-NDEPHWFRSA-N -1 0 528.432 5.926 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267040 1071010829 /nfs/dbraw/zinc/01/08/29/1071010829.db2.gz GBALSFYZMGPQMF-MUUNZHRXSA-N -1 0 512.433 6.089 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1c(Cl)cccc1Cl ZINC000585267072 1071011096 /nfs/dbraw/zinc/01/10/96/1071011096.db2.gz IYQJSYPMESZITE-UHFFFAOYSA-N -1 0 617.577 6.603 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3Br)ccc2O1 ZINC000585266944 1071011947 /nfs/dbraw/zinc/01/19/47/1071011947.db2.gz CTUFTMSAWZTBLK-SANMLTNESA-N -1 0 546.820 5.905 40 0 KKABRM Cc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2cccc(Cl)c2Cl)O3)cc1 ZINC000585267177 1071012241 /nfs/dbraw/zinc/01/22/41/1071012241.db2.gz LLXWFUCXXXQZGM-MUUNZHRXSA-N -1 0 512.433 6.355 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCc1ccc(Cl)cc1)CC(=O)[O-] ZINC000585268350 1071014720 /nfs/dbraw/zinc/01/47/20/1071014720.db2.gz ZPEAHSMWXKWQRY-WJOKGBTCSA-N -1 0 617.577 6.988 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(OCc4ccc(F)cc4)cc3)ccc2O1 ZINC000585268725 1071014133 /nfs/dbraw/zinc/01/41/33/1071014133.db2.gz QYAJXERWBHTNSY-UMSFTDKQSA-N -1 0 606.065 6.789 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2cccc(Cl)c2)O3)cc1 ZINC000585268185 1071016013 /nfs/dbraw/zinc/01/60/13/1071016013.db2.gz WPDIHSSMYVXVPV-HKBQPEDESA-N -1 0 520.069 6.736 40 0 KKABRM Cc1c2cc(C)ccc2n(CCOc2ccccc2Cl)c1C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585269897 1071016441 /nfs/dbraw/zinc/01/64/41/1071016441.db2.gz OYUTXQGXFTXFRR-MHZLTWQESA-N -1 0 652.213 6.632 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585268200 1071016503 /nfs/dbraw/zinc/01/65/03/1071016503.db2.gz XEKLKHUDPNZBRO-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM Cc1c2cc(C)ccc2n(CCOc2ccccc2Cl)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585269894 1071016522 /nfs/dbraw/zinc/01/65/22/1071016522.db2.gz OYUTXQGXFTXFRR-HHHXNRCGSA-N -1 0 652.213 6.632 40 0 KKABRM Cc1c2ccc(C)cc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585269656 1071017056 /nfs/dbraw/zinc/01/70/56/1071017056.db2.gz GQRXVCZATCLJKN-SSEXGKCCSA-N -1 0 615.796 6.532 40 0 KKABRM Cc1c2cc(C)ccc2n(CCOc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585269967 1071022169 /nfs/dbraw/zinc/02/21/69/1071022169.db2.gz RGFYRKPTKLYAJL-MHZLTWQESA-N -1 0 603.741 5.446 40 0 KKABRM Cc1c2cc(C)ccc2n(CCOc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585269964 1071022591 /nfs/dbraw/zinc/02/25/91/1071022591.db2.gz RGFYRKPTKLYAJL-HHHXNRCGSA-N -1 0 603.741 5.446 40 0 KKABRM Cc1cccc(C)c1OCCn1c(C(=O)[N-]S(=O)(=O)C[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)cc2c1cccc2Cl ZINC000585274011 1071029932 /nfs/dbraw/zinc/02/99/32/1071029932.db2.gz YEGMHKCDVYKIPI-AREMUKBSSA-N -1 0 638.186 6.099 40 0 KKABRM Cc1ccc2cc(C(=O)[N-]S(=O)(=O)CC[C@@H]3CCCCN3C(=O)OCc3ccccc3)n(CCCc3ccccc3)c2c1 ZINC000585274016 1071029950 /nfs/dbraw/zinc/02/99/50/1071029950.db2.gz YIFGWGZLOVGOEV-PMERELPUSA-N -1 0 601.769 6.224 40 0 KKABRM Cc1cccc(C)c1OCCn1c(C(=O)[N-]S(=O)(=O)C[C@H]2CCCN(C(=O)OCc3ccccc3)C2)cc2c1cccc2Cl ZINC000585274012 1071030023 /nfs/dbraw/zinc/03/00/23/1071030023.db2.gz YEGMHKCDVYKIPI-SANMLTNESA-N -1 0 638.186 6.099 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2ccccc2Cl)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585272002 1071032263 /nfs/dbraw/zinc/03/22/63/1071032263.db2.gz JTWQJEUPUXAZET-DEOSSOPVSA-N -1 0 658.604 6.444 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 ZINC000585273459 1071033084 /nfs/dbraw/zinc/03/30/84/1071033084.db2.gz RQNRUGZKMPLYEA-UHFFFAOYSA-N -1 0 728.720 7.282 40 0 KKABRM CCc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)cc21 ZINC000585280980 1071037170 /nfs/dbraw/zinc/03/71/70/1071037170.db2.gz USEGGIAAUFWLHI-UHFFFAOYSA-N -1 0 714.350 7.371 40 0 KKABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1ccc3c(c1)[C@@H]1O[C@H](c4ccccc4)CC[C@H]1C(C)(C)O3)O[C@H](C)C(=O)N2 ZINC000585281035 1071037206 /nfs/dbraw/zinc/03/72/06/1071037206.db2.gz VMPNKVLYXCCJSU-QXUCNJMJSA-N -1 0 576.671 5.213 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(C(=O)[O-])cc4)ccc4ccccc43)C2=O)cc1C ZINC000408929039 1071071858 /nfs/dbraw/zinc/07/18/58/1071071858.db2.gz PIIVJIKXRCFXTQ-LQKURTRISA-N -1 0 566.635 6.409 40 0 KKABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000409191574 1071072974 /nfs/dbraw/zinc/07/29/74/1071072974.db2.gz ZKWLBEAYXCZYLC-MKMNVTDBSA-N -1 0 594.608 5.411 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)[O-])c5)cc4)c(=O)n32)cc1 ZINC000408925741 1071077302 /nfs/dbraw/zinc/07/73/02/1071077302.db2.gz SPTMDSWXRXVTIU-PKYOQBLNSA-N -1 0 614.745 5.186 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408921640 1071094638 /nfs/dbraw/zinc/09/46/38/1071094638.db2.gz BOYVOXNJYHKMLY-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000408920681 1071100762 /nfs/dbraw/zinc/10/07/62/1071100762.db2.gz KHZTXQJKAIOLJF-LYFUXTGPSA-N -1 0 638.403 5.139 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000408934027 1071199188 /nfs/dbraw/zinc/19/91/88/1071199188.db2.gz CHFUBBCRBSSLDV-ZFWDJNJRSA-N -1 0 671.953 5.570 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccc(C(=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC ZINC000408933286 1071243924 /nfs/dbraw/zinc/24/39/24/1071243924.db2.gz AHMDZMVVKRSVPO-JNNIQXQOSA-N -1 0 693.174 5.145 40 0 KKABRM CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]1OC(=O)C=C[C@H]1C)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-] ZINC000604377329 1071267793 /nfs/dbraw/zinc/26/77/93/1071267793.db2.gz QECBVZBMGUAZDL-GBGXXDDXSA-N -1 0 526.714 6.395 40 0 biogenic,in-vitro KKABRM CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-] ZINC000604377330 1071267821 /nfs/dbraw/zinc/26/78/21/1071267821.db2.gz QECBVZBMGUAZDL-LYDPWXQGSA-N -1 0 526.714 6.395 40 0 biogenic,in-vitro KKABRM CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1OC(=O)C=C[C@H]1C)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-] ZINC000604377331 1071267829 /nfs/dbraw/zinc/26/78/29/1071267829.db2.gz QECBVZBMGUAZDL-WGQCCLBMSA-N -1 0 526.714 6.395 40 0 biogenic,in-vitro KKABRM O=C([N-]S(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)c1cccc2ccccc21 ZINC000575449214 1071288372 /nfs/dbraw/zinc/28/83/72/1071288372.db2.gz BMSKWHMXRCVPQF-UHFFFAOYSA-N -1 0 657.695 8.020 40 0 KKABRM Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408681697 1071372923 /nfs/dbraw/zinc/37/29/23/1071372923.db2.gz IGLYDFYPPOZPBK-JOCHJYFZSA-N -1 0 530.256 6.907 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c1 ZINC000408704999 1071435392 /nfs/dbraw/zinc/43/53/92/1071435392.db2.gz WVOAIVQTHSTKIH-HKBQPEDESA-N -1 0 638.167 6.185 40 0 KKABRM CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408702665 1071446299 /nfs/dbraw/zinc/44/62/99/1071446299.db2.gz NHKLLDRBOMDSTN-UHFFFAOYSA-N -1 0 588.758 5.133 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)cc2)c1 ZINC000408712164 1071486445 /nfs/dbraw/zinc/48/64/45/1071486445.db2.gz KGUAOKCJPHJMKM-UHFFFAOYSA-N -1 0 664.589 6.030 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 ZINC000408712521 1071481627 /nfs/dbraw/zinc/48/16/27/1071481627.db2.gz BXPZOEIFCMKTJV-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c(Br)c(Br)c1[O-] ZINC000408986731 1071487902 /nfs/dbraw/zinc/48/79/02/1071487902.db2.gz DFXKESYNKDUFHE-UHFFFAOYSA-N -1 0 500.212 5.572 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000408711278 1071495573 /nfs/dbraw/zinc/49/55/73/1071495573.db2.gz CUHKXWLLGOSXCC-UHFFFAOYSA-N -1 0 630.144 5.377 40 0 KKABRM O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000408984883 1071503982 /nfs/dbraw/zinc/50/39/82/1071503982.db2.gz NFMNDNVSRVBXPB-UHFFFAOYSA-N -1 0 553.621 6.877 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408733620 1071550537 /nfs/dbraw/zinc/55/05/37/1071550537.db2.gz MRISUWNLWAXQNN-UPWSPCOFSA-N -1 0 649.508 6.323 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408995614 1071551693 /nfs/dbraw/zinc/55/16/93/1071551693.db2.gz MNSYVXLFQHHITB-MQIAMDAWSA-N -1 0 687.952 5.190 40 0 KKABRM COc1ccccc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737057 1071553888 /nfs/dbraw/zinc/55/38/88/1071553888.db2.gz LJBQAEYWNIROIC-FQEVSTJZSA-N -1 0 672.257 5.086 40 0 KKABRM Cc1cc(I)cc(C)c1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737218 1071553108 /nfs/dbraw/zinc/55/31/08/1071553108.db2.gz MLJUBZNPAQEPJL-NRFANRHFSA-N -1 0 796.181 6.299 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(I)cc1)OCc1ccccc1 ZINC000408736760 1071555113 /nfs/dbraw/zinc/55/51/13/1071555113.db2.gz HDMGSGCXJYUWBT-HXUWFJFHSA-N -1 0 768.127 5.682 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408993023 1071569067 /nfs/dbraw/zinc/56/90/67/1071569067.db2.gz BLGOTLNNEZGRON-GLSAMTQTSA-N -1 0 670.379 5.175 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408992712 1071570596 /nfs/dbraw/zinc/57/05/96/1071570596.db2.gz BGLJYZBRHMRIIM-GMPUOFRTSA-N -1 0 780.447 5.572 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 ZINC000408737742 1071612557 /nfs/dbraw/zinc/61/25/57/1071612557.db2.gz OHIDYUXBQOHMQZ-OAQYLSRUSA-N -1 0 725.346 6.201 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000408996054 1071620002 /nfs/dbraw/zinc/62/00/02/1071620002.db2.gz NVIAUWNPLPUUJT-PLQXQRLBSA-N -1 0 657.926 5.181 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)NC1CCCCCCC1)OCc1ccccc1 ZINC000409005439 1071630282 /nfs/dbraw/zinc/63/02/82/1071630282.db2.gz ZZHFWGCFFFVNIJ-JOCHJYFZSA-N -1 0 676.333 5.668 40 0 KKABRM C[C@@H](NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000409004031 1071634193 /nfs/dbraw/zinc/63/41/93/1071634193.db2.gz WIAUSNWFTQGEFA-OPAMFIHVSA-N -1 0 670.285 5.316 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409003162 1071637619 /nfs/dbraw/zinc/63/76/19/1071637619.db2.gz YJABLJZNAUAACZ-CTHKJOMYSA-N -1 0 671.127 5.564 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409003207 1071638096 /nfs/dbraw/zinc/63/80/96/1071638096.db2.gz YNDWWKMLHVVXLY-VVNKCDPRSA-N -1 0 657.926 5.181 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000408754639 1071649971 /nfs/dbraw/zinc/64/99/71/1071649971.db2.gz GMELKJKXGWFYEI-JQTKYWOZSA-N -1 0 611.075 5.547 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408999488 1071654213 /nfs/dbraw/zinc/65/42/13/1071654213.db2.gz DAAYVJRYVYTCDU-NRFANRHFSA-N -1 0 690.703 6.039 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000408998757 1071657483 /nfs/dbraw/zinc/65/74/83/1071657483.db2.gz QGPKMUAUYMGSOF-JQTKYWOZSA-N -1 0 611.075 5.547 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409016246 1071668852 /nfs/dbraw/zinc/66/88/52/1071668852.db2.gz QOKZBBIERSYURF-TZUCAZQYSA-N -1 0 847.522 6.240 40 0 KKABRM COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n21 ZINC000409016428 1071667133 /nfs/dbraw/zinc/66/71/33/1071667133.db2.gz SUFGFNWXVKMFMD-XIHDXPBISA-N -1 0 789.044 5.739 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 ZINC000408751152 1071671172 /nfs/dbraw/zinc/67/11/72/1071671172.db2.gz XBYAJJZRWBMAGJ-UHFFFAOYSA-N -1 0 770.544 9.243 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408750802 1071673813 /nfs/dbraw/zinc/67/38/13/1071673813.db2.gz RXHIYVKQMVAMCN-HOTGVXAUSA-N -1 0 584.355 6.943 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408750484 1071676023 /nfs/dbraw/zinc/67/60/23/1071676023.db2.gz NTQIJZSZIWIROM-OALUTQOASA-N -1 0 511.669 5.980 40 0 KKABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000409009871 1071693627 /nfs/dbraw/zinc/69/36/27/1071693627.db2.gz CCURMFTWYOPHRO-SGEFVQMOSA-N -1 0 524.378 5.259 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408759328 1071701559 /nfs/dbraw/zinc/70/15/59/1071701559.db2.gz CGUDLBOLEAVGCO-FABFSAKGSA-N -1 0 671.127 5.564 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000409022024 1071720465 /nfs/dbraw/zinc/72/04/65/1071720465.db2.gz CFQMHVBFERMCBN-KFOJKGMOSA-N -1 0 787.632 5.773 40 0 KKABRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000409022022 1071720537 /nfs/dbraw/zinc/72/05/37/1071720537.db2.gz CFQMHVBFERMCBN-FVUNBJOLSA-N -1 0 787.632 5.773 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409021881 1071720995 /nfs/dbraw/zinc/72/09/95/1071720995.db2.gz CZCKQKMBGGZWJU-OTHIGLTOSA-N -1 0 818.686 6.631 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409022904 1071717191 /nfs/dbraw/zinc/71/71/91/1071717191.db2.gz VQPBSPIQKDEBSI-VCHYOVAHSA-N -1 0 553.374 5.022 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409022733 1071717201 /nfs/dbraw/zinc/71/72/01/1071717201.db2.gz RAJAMFXMOLGEEU-TVRVIFGSSA-N -1 0 832.669 5.843 40 0 KKABRM COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000409021622 1071722687 /nfs/dbraw/zinc/72/26/87/1071722687.db2.gz QTBMGVLVZHEQNO-GWRYVSOYSA-N -1 0 784.625 5.094 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000409021477 1071723241 /nfs/dbraw/zinc/72/32/41/1071723241.db2.gz JOYOVHPLQURECI-WGJPBTIMSA-N -1 0 790.607 5.965 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409021039 1071724381 /nfs/dbraw/zinc/72/43/81/1071724381.db2.gz XCZRJESHUMTTDL-PVGUKEHMSA-N -1 0 581.428 5.802 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409018754 1071731323 /nfs/dbraw/zinc/73/13/23/1071731323.db2.gz UDZQHPJZVQPSLL-JOHYPREOSA-N -1 0 818.711 6.548 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1 ZINC000409017507 1071735733 /nfs/dbraw/zinc/73/57/33/1071735733.db2.gz WZVUANIKPRWQDO-UDWIEESQSA-N -1 0 572.209 5.586 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c(I)c3)sc2=N1 ZINC000409036476 1071742850 /nfs/dbraw/zinc/74/28/50/1071742850.db2.gz RLTWAZRZZKDKRR-WYWXSHKMSA-N -1 0 762.258 5.422 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)sc2=N1 ZINC000409037854 1071819957 /nfs/dbraw/zinc/81/99/57/1071819957.db2.gz UISURBZBKGKDLN-QTTRZTASSA-N -1 0 607.084 5.199 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408783331 1071871130 /nfs/dbraw/zinc/87/11/30/1071871130.db2.gz NKJVOKIWVSLJFG-UMMPJKARSA-N -1 0 712.347 6.335 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039976 1071894266 /nfs/dbraw/zinc/89/42/66/1071894266.db2.gz RXSCPIPGZKMHMH-PGUFECHJSA-N -1 0 891.531 5.393 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1 ZINC000409039584 1071898136 /nfs/dbraw/zinc/89/81/36/1071898136.db2.gz RKGZBLZPISTMES-QPJBPQEWSA-N -1 0 651.535 5.308 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)cc2Cl)cc1 ZINC000409054835 1071931094 /nfs/dbraw/zinc/93/10/94/1071931094.db2.gz VSZXGWVMGWBYBT-UCQKPKSFSA-N -1 0 527.957 5.872 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409049960 1071961656 /nfs/dbraw/zinc/96/16/56/1071961656.db2.gz RRYJDGLJJATEHU-OKMHPQNISA-N -1 0 798.652 5.485 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074039 1072071276 /nfs/dbraw/zinc/07/12/76/1072071276.db2.gz XMBRAZMDDVHCHL-WSDLNYQXSA-N -1 0 524.932 5.248 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409085575 1072177217 /nfs/dbraw/zinc/17/72/17/1072177217.db2.gz BQVSXEQMCVPGJO-QTTRZTASSA-N -1 0 590.101 5.024 40 0 KKABRM CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409084879 1072185915 /nfs/dbraw/zinc/18/59/15/1072185915.db2.gz YCKIDZWBETWSJU-MTJSOVHGSA-N -1 0 559.482 5.515 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409081047 1072227750 /nfs/dbraw/zinc/22/77/50/1072227750.db2.gz FWRSQTDTMAMHLA-JPAPTLSNSA-N -1 0 737.625 5.254 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409081049 1072227813 /nfs/dbraw/zinc/22/78/13/1072227813.db2.gz FWRSQTDTMAMHLA-RBYDNKHHSA-N -1 0 737.625 5.254 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409094642 1072245544 /nfs/dbraw/zinc/24/55/44/1072245544.db2.gz FEOYANLPBNKOCA-ZVHZXABRSA-N -1 0 688.496 5.651 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409093628 1072251727 /nfs/dbraw/zinc/25/17/27/1072251727.db2.gz AVPCGQIZJXSMDU-WPUHHHFCSA-N -1 0 779.438 5.180 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409090453 1072280171 /nfs/dbraw/zinc/28/01/71/1072280171.db2.gz PNJNVMSUEXPLJZ-WXXWBPKISA-N -1 0 731.257 5.199 40 0 KKABRM Cc1cc2nc3s/c(=C\c4cc(I)c(OCc5ccc(C(=O)[O-])cc5)c(I)c4)c(=O)n3c2cc1C ZINC000409336600 1072328847 /nfs/dbraw/zinc/32/88/47/1072328847.db2.gz QFNFKXGYSCIHIE-JJFYIABZSA-N -1 0 708.315 5.560 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409098324 1072331326 /nfs/dbraw/zinc/33/13/26/1072331326.db2.gz OIRHPJPUNBIDPW-ADUBFANXSA-N -1 0 661.780 5.543 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409106251 1072344351 /nfs/dbraw/zinc/34/43/51/1072344351.db2.gz NENPUHOPKZYAHJ-ZKZBLMLZSA-N -1 0 640.987 5.387 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409105194 1072350392 /nfs/dbraw/zinc/35/03/92/1072350392.db2.gz JSEQSPIWHLERBZ-MFKUBSTISA-N -1 0 562.600 5.046 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2I)cc1 ZINC000409104927 1072352046 /nfs/dbraw/zinc/35/20/46/1072352046.db2.gz LHHQIRYGJVLSJL-SRZZPIQSSA-N -1 0 698.226 5.405 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 ZINC000409114218 1072382509 /nfs/dbraw/zinc/38/25/09/1072382509.db2.gz GMDHORPWNUHGCT-UHFFFAOYSA-N -1 0 504.380 7.131 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(Cl)c1Cl ZINC000409112683 1072388466 /nfs/dbraw/zinc/38/84/66/1072388466.db2.gz FTYUULPUNOSUBR-UHFFFAOYSA-N -1 0 515.440 5.220 40 0 KKABRM CCCN1C(=O)/C(=C\c2cc(OCC)c(OCc3ccc(C(=O)[O-])cc3)cc2Br)c2ccccc21 ZINC000409111276 1072393550 /nfs/dbraw/zinc/39/35/50/1072393550.db2.gz BYSCURVPCUKWGL-HMAPJEAMSA-N -1 0 536.422 6.422 40 0 KKABRM CCOc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000409337247 1072403627 /nfs/dbraw/zinc/40/36/27/1072403627.db2.gz SAWUJQGSXGJVTI-UHFFFAOYSA-N -1 0 507.593 5.376 40 0 KKABRM CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)cc1 ZINC000409344914 1072427501 /nfs/dbraw/zinc/42/75/01/1072427501.db2.gz IBEKYQHMOITLOS-RQZCQDPDSA-N -1 0 648.260 5.400 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O ZINC000409126923 1072450354 /nfs/dbraw/zinc/45/03/54/1072450354.db2.gz BUWWJTQOESJNGK-FRKPEAEDSA-N -1 0 517.184 5.456 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409126684 1072450414 /nfs/dbraw/zinc/45/04/14/1072450414.db2.gz FKGCBNSSVWMZCP-FRKPEAEDSA-N -1 0 594.210 5.307 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O ZINC000409124554 1072466409 /nfs/dbraw/zinc/46/64/09/1072466409.db2.gz AXBYPHHVJNGRAK-GIDUJCDVSA-N -1 0 551.629 6.109 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409135438 1072484199 /nfs/dbraw/zinc/48/41/99/1072484199.db2.gz QTDUCKKNDBLTBT-KOEQRZSOSA-N -1 0 552.048 6.685 40 0 KKABRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000409135110 1072488894 /nfs/dbraw/zinc/48/88/94/1072488894.db2.gz ULXCENNPFIUQRI-UHFFFAOYSA-N -1 0 521.867 5.074 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O ZINC000409143226 1072542666 /nfs/dbraw/zinc/54/26/66/1072542666.db2.gz ZTEJYMJAVXLEJY-OMCISZLKSA-N -1 0 517.184 5.456 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)c(Cl)c2)c1 ZINC000409375570 1072624239 /nfs/dbraw/zinc/62/42/39/1072624239.db2.gz MPKNGYYLBAWXKX-FCHUYYIVSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Br ZINC000409377303 1072625411 /nfs/dbraw/zinc/62/54/11/1072625411.db2.gz FYJINWDEAPPFBU-UXHICEINSA-N -1 0 581.202 5.230 40 0 KKABRM COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409377051 1072626040 /nfs/dbraw/zinc/62/60/40/1072626040.db2.gz FPNUYTMORKSKOI-FGZHOGPDSA-N -1 0 629.462 5.216 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc2ccccc21 ZINC000409376975 1072627352 /nfs/dbraw/zinc/62/73/52/1072627352.db2.gz DBKYDLPMRDHSHI-ZEQRLZLVSA-N -1 0 552.366 5.621 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1I ZINC000409376319 1072629718 /nfs/dbraw/zinc/62/97/18/1072629718.db2.gz XASRDNNWIZXKRV-WOJBJXKFSA-N -1 0 695.306 5.803 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c1 ZINC000409371321 1072650295 /nfs/dbraw/zinc/65/02/95/1072650295.db2.gz HJHYBOABFZMJFU-UHFFFAOYSA-N -1 0 526.783 5.306 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409370726 1072652811 /nfs/dbraw/zinc/65/28/11/1072652811.db2.gz TYKQSIIDFYGVHU-UXHICEINSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409370731 1072652852 /nfs/dbraw/zinc/65/28/52/1072652852.db2.gz TYKQSIIDFYGVHU-WOJBJXKFSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1I ZINC000409370384 1072654283 /nfs/dbraw/zinc/65/42/83/1072654283.db2.gz PYDODYFTCIGODK-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc2ccccc21 ZINC000409379060 1072672638 /nfs/dbraw/zinc/67/26/38/1072672638.db2.gz UXVNVUHDAOGZKT-ZEQRLZLVSA-N -1 0 619.470 6.352 40 0 KKABRM COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409378673 1072674089 /nfs/dbraw/zinc/67/40/89/1072674089.db2.gz RJDZAUHOMLLZNY-NHCUHLMSSA-N -1 0 599.436 5.207 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2I)cc1 ZINC000409378781 1072674630 /nfs/dbraw/zinc/67/46/30/1072674630.db2.gz RTLXBFKQJKGNOB-NDENLUEZSA-N -1 0 732.334 5.222 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000409378618 1072675654 /nfs/dbraw/zinc/67/56/54/1072675654.db2.gz QLGPGOHPLSJZTB-VQTJNVASSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000409378231 1072676794 /nfs/dbraw/zinc/67/67/94/1072676794.db2.gz NVIPJPCNLFYAEP-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(I)c1 ZINC000409377394 1072680500 /nfs/dbraw/zinc/68/05/00/1072680500.db2.gz HTUFJQPIZFUDFJ-WOJBJXKFSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(I)c1 ZINC000409377390 1072680524 /nfs/dbraw/zinc/68/05/24/1072680524.db2.gz HTUFJQPIZFUDFJ-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(I)c1 ZINC000409377392 1072680546 /nfs/dbraw/zinc/68/05/46/1072680546.db2.gz HTUFJQPIZFUDFJ-VQTJNVASSA-N -1 0 628.202 5.072 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409387084 1072683567 /nfs/dbraw/zinc/68/35/67/1072683567.db2.gz SZBNGPQAKUAZNG-WSDLNYQXSA-N -1 0 571.991 5.632 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409385965 1072689017 /nfs/dbraw/zinc/68/90/17/1072689017.db2.gz OZFDXIBYJVTLAI-NHDPSOOVSA-N -1 0 544.379 5.564 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Cl ZINC000409384260 1072699826 /nfs/dbraw/zinc/69/98/26/1072699826.db2.gz CCAFDWMRIIILRT-PMACEKPBSA-N -1 0 603.855 5.852 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c(OC)c1 ZINC000409167066 1072701451 /nfs/dbraw/zinc/70/14/51/1072701451.db2.gz IMARLQGTUXUTGZ-JGCGQSQUSA-N -1 0 617.749 5.574 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F ZINC000409381404 1072712676 /nfs/dbraw/zinc/71/26/76/1072712676.db2.gz GRDYNKGSPGMAHE-WOJBJXKFSA-N -1 0 570.303 5.487 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409380914 1072715509 /nfs/dbraw/zinc/71/55/09/1072715509.db2.gz PXSDJRIJJYYNDA-LEWJYISDSA-N -1 0 611.228 5.239 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409380736 1072716387 /nfs/dbraw/zinc/71/63/87/1072716387.db2.gz CGLXJKXFKVSKPY-WOJBJXKFSA-N -1 0 682.751 6.614 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409174759 1072720490 /nfs/dbraw/zinc/72/04/90/1072720490.db2.gz URWPCBCEHRHUNI-CIAFOILYSA-N -1 0 618.811 5.718 40 0 KKABRM Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)c(Cl)c2)cc1 ZINC000409380068 1072720603 /nfs/dbraw/zinc/72/06/03/1072720603.db2.gz GUKQWGSKGMSCLV-VXKWHMMOSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(I)c1 ZINC000409379786 1072721886 /nfs/dbraw/zinc/72/18/86/1072721886.db2.gz ZLRSRTGGHOGWQB-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409390393 1072730058 /nfs/dbraw/zinc/73/00/58/1072730058.db2.gz FEWOPTUTOUSSGW-CFRMEGHHSA-N -1 0 626.472 5.354 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409389416 1072733312 /nfs/dbraw/zinc/73/33/12/1072733312.db2.gz YSWYGZGVWNODAD-HMAPJEAMSA-N -1 0 559.040 5.065 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000409388766 1072735612 /nfs/dbraw/zinc/73/56/12/1072735612.db2.gz WWFOVQDTYZQFGC-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409388684 1072736611 /nfs/dbraw/zinc/73/66/11/1072736611.db2.gz WERWWWQPBLBMDZ-QFEZKATASA-N -1 0 684.508 5.198 40 0 KKABRM O=C([O-])c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)ccc1Cl ZINC000409388199 1072738973 /nfs/dbraw/zinc/73/89/73/1072738973.db2.gz CLKRIZYNSKMFBY-UHFFFAOYSA-N -1 0 513.406 5.594 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409388257 1072739381 /nfs/dbraw/zinc/73/93/81/1072739381.db2.gz VESVNXWIQDGBSB-VQTJNVASSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409387407 1072743169 /nfs/dbraw/zinc/74/31/69/1072743169.db2.gz QCOJHCOOARQMPO-PMACEKPBSA-N -1 0 615.647 5.884 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409387415 1072743226 /nfs/dbraw/zinc/74/32/26/1072743226.db2.gz QCOJHCOOARQMPO-WOJBJXKFSA-N -1 0 615.647 5.884 40 0 KKABRM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409168818 1072753953 /nfs/dbraw/zinc/75/39/53/1072753953.db2.gz UFZYHPKPISRPGR-UHFFFAOYSA-N -1 0 660.170 5.391 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1Cl ZINC000409406700 1072756230 /nfs/dbraw/zinc/75/62/30/1072756230.db2.gz CCWBRCQUHULZSY-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)cc1 ZINC000409411671 1072793361 /nfs/dbraw/zinc/79/33/61/1072793361.db2.gz YXVPHKBSISXIIW-UHFFFAOYSA-N -1 0 548.064 5.674 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2cc(Cl)ccc2Cl)cc1 ZINC000409411770 1072794447 /nfs/dbraw/zinc/79/44/47/1072794447.db2.gz LBWTYKVAGZDRKU-UHFFFAOYSA-N -1 0 611.554 5.393 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1 ZINC000409411154 1072798996 /nfs/dbraw/zinc/79/89/96/1072798996.db2.gz DMSRBWCSWLXCNL-UHFFFAOYSA-N -1 0 507.837 6.081 40 0 KKABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000409410653 1072802278 /nfs/dbraw/zinc/80/22/78/1072802278.db2.gz ZFRWRWPIGLJVRW-UHFFFAOYSA-N -1 0 511.647 5.035 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c1)CCCC2 ZINC000409410717 1072802977 /nfs/dbraw/zinc/80/29/77/1072802977.db2.gz OTBKGNPBHVZYFH-UHFFFAOYSA-N -1 0 519.044 5.428 40 0 KKABRM Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000409410482 1072803554 /nfs/dbraw/zinc/80/35/54/1072803554.db2.gz NHNVQRONWFJUQW-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c1)CCCC2 ZINC000409410292 1072806238 /nfs/dbraw/zinc/80/62/38/1072806238.db2.gz MEQVDCILPHKTNI-UHFFFAOYSA-N -1 0 533.071 5.737 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2C)c(C)c1 ZINC000409409750 1072807995 /nfs/dbraw/zinc/80/79/95/1072807995.db2.gz QSQWAJCQABWNRR-QHCPKHFHSA-N -1 0 541.673 6.156 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)cc1C ZINC000409409345 1072811118 /nfs/dbraw/zinc/81/11/18/1072811118.db2.gz NUCCJMSMNUXXTM-UHFFFAOYSA-N -1 0 532.493 5.682 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409409278 1072812189 /nfs/dbraw/zinc/81/21/89/1072812189.db2.gz GSIPPFVPSBCHNV-UHFFFAOYSA-N -1 0 648.590 6.254 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1Cl ZINC000409408971 1072813765 /nfs/dbraw/zinc/81/37/65/1072813765.db2.gz FMTACNYHLBBJRR-UHFFFAOYSA-N -1 0 509.052 6.853 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000409408343 1072816353 /nfs/dbraw/zinc/81/63/53/1072816353.db2.gz BYARMJLOKDUUQS-UHFFFAOYSA-N -1 0 622.527 6.076 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccc(Cl)cc2)cc1OC ZINC000409408384 1072816862 /nfs/dbraw/zinc/81/68/62/1072816862.db2.gz CETPAHWEAPUOLD-UHFFFAOYSA-N -1 0 634.107 5.131 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000409408374 1072816918 /nfs/dbraw/zinc/81/69/18/1072816918.db2.gz CDQIWDFQNHOOPP-UHFFFAOYSA-N -1 0 576.483 5.847 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409408026 1072817974 /nfs/dbraw/zinc/81/79/74/1072817974.db2.gz BNEXXRZYDYNIIC-UHFFFAOYSA-N -1 0 645.734 6.561 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCSCc2c(Cl)cccc2Cl)ccc1Cl ZINC000409408100 1072818005 /nfs/dbraw/zinc/81/80/05/1072818005.db2.gz IOJDXSPRACQCBJ-UHFFFAOYSA-N -1 0 543.925 6.419 40 0 KKABRM CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000252679859 1072835178 /nfs/dbraw/zinc/83/51/78/1072835178.db2.gz SFIVNCSFGSWUOR-ZSIQUWNOSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000253407195 1072836508 /nfs/dbraw/zinc/83/65/08/1072836508.db2.gz VRFWJSCLROXBBW-KXJXCXJSSA-N -1 0 659.905 5.202 40 0 biogenic,in-vitro KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409187901 1072884768 /nfs/dbraw/zinc/88/47/68/1072884768.db2.gz CRBVFLVYKYQTIJ-CXUHLZMHSA-N -1 0 559.765 5.048 40 0 KKABRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)ccc1Cl ZINC000409205215 1072898928 /nfs/dbraw/zinc/89/89/28/1072898928.db2.gz ORUKUXJPEYQJFK-UCQKPKSFSA-N -1 0 583.018 5.930 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409201294 1072918243 /nfs/dbraw/zinc/91/82/43/1072918243.db2.gz LFVUQANSEACKOE-YDZHTSKRSA-N -1 0 509.967 6.257 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)cc1 ZINC000409199859 1072924455 /nfs/dbraw/zinc/92/44/55/1072924455.db2.gz FJEWJDHMTFKQJM-KEBDBYFISA-N -1 0 623.706 7.383 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)c1 ZINC000409216399 1072946475 /nfs/dbraw/zinc/94/64/75/1072946475.db2.gz KVMCJMHJODQOOT-SRZZPIQSSA-N -1 0 544.810 6.621 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)o1 ZINC000409224249 1072984519 /nfs/dbraw/zinc/98/45/19/1072984519.db2.gz JJYKCAXCWLPJCI-JAIQZWGSSA-N -1 0 512.337 5.327 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)c1 ZINC000409220685 1073002889 /nfs/dbraw/zinc/00/28/89/1073002889.db2.gz DHUSGCLUQHJQDT-WSDLNYQXSA-N -1 0 694.263 5.574 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)c1 ZINC000409229188 1073022097 /nfs/dbraw/zinc/02/20/97/1073022097.db2.gz KYIGEGWDPLXZSX-LPYMAVHISA-N -1 0 521.367 5.128 40 0 KKABRM CCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409228412 1073026714 /nfs/dbraw/zinc/02/67/14/1073026714.db2.gz YPWCQPYMLSUAAM-XDHOZWIPSA-N -1 0 567.401 5.413 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409235228 1073045945 /nfs/dbraw/zinc/04/59/45/1073045945.db2.gz ZBPIWDABBPLXAJ-FSJBWODESA-N -1 0 585.009 5.830 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(Br)c2)C1=O)Nc1ccccc1Cl ZINC000409233913 1073053346 /nfs/dbraw/zinc/05/33/46/1073053346.db2.gz UOUKNAHKFSDFCM-VGOFMYFVSA-N -1 0 546.624 5.246 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409232219 1073061679 /nfs/dbraw/zinc/06/16/79/1073061679.db2.gz PCAVZBQPDJJCSK-YDZHTSKRSA-N -1 0 645.915 6.453 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000409238822 1073117310 /nfs/dbraw/zinc/11/73/10/1073117310.db2.gz NXWDNCNTEWJCJQ-UDWIEESQSA-N -1 0 527.758 5.477 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409238550 1073119324 /nfs/dbraw/zinc/11/93/24/1073119324.db2.gz AVSYZJCJONEKFJ-ZVHZXABRSA-N -1 0 578.021 5.110 40 0 KKABRM CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409238551 1073119372 /nfs/dbraw/zinc/11/93/72/1073119372.db2.gz LAIODKZCQGVFAC-WOJGMQOQSA-N -1 0 506.374 5.181 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409250993 1073132219 /nfs/dbraw/zinc/13/22/19/1073132219.db2.gz ZGNDGYFINCLVNQ-LPYMAVHISA-N -1 0 551.393 5.218 40 0 KKABRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(-c3ccc(N)cc3)cc2)cc1 ZINC000006142875 1073201729 /nfs/dbraw/zinc/20/17/29/1073201729.db2.gz JPIXOVYQCKJYBN-UHFFFAOYSA-N -1 0 524.606 5.382 40 0 KKABRM O=C(CSc1n[n-]c(=NC(=O)OCc2ccccc2)s1)Nc1cc(Cl)ccc1C(F)(F)F ZINC000028047868 1073206671 /nfs/dbraw/zinc/20/66/71/1073206671.db2.gz ADRZBIWYAYKRSM-UHFFFAOYSA-N -1 0 502.927 5.690 40 0 KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224512958 193955782 /nfs/dbraw/zinc/95/57/82/193955782.db2.gz MLVSUMWDGPOTCV-PKTZIBPZSA-N -1 0 554.853 6.633 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)[O-])o1 ZINC000408634286 195479979 /nfs/dbraw/zinc/47/99/79/195479979.db2.gz TXMWWTPFUBSPJA-PXNMLYILSA-N -1 0 574.780 5.238 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C(=O)[O-])o2)c1 ZINC000408634867 195482268 /nfs/dbraw/zinc/48/22/68/195482268.db2.gz XJXYSOVSJIEEKZ-KSEXSDGBSA-N -1 0 524.982 6.204 40 0 KKABRM CCOC(=O)Cn1c(C)c(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])c2ccccc21 ZINC000408635271 195484216 /nfs/dbraw/zinc/48/42/16/195484216.db2.gz ZSDRAWBKELEAPP-IWIPYMOSSA-N -1 0 550.637 5.026 40 0 KKABRM Cc1ccc(COc2ccc(Br)cc2/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1 ZINC000408635341 195484453 /nfs/dbraw/zinc/48/44/53/195484453.db2.gz ZOIJISATSZDUNQ-XKZIYDEJSA-N -1 0 557.853 7.258 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000408851381 195490419 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ZVYQZQMLLIKJCQ-UHFFFAOYSA-N -1 0 515.610 6.115 40 0 KKABRM CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3[N-]S(=O)(=O)C(F)(F)F)c(Br)c2c1 ZINC000003919581 552422247 /nfs/dbraw/zinc/42/22/47/552422247.db2.gz DUEWVPTZCSAMNB-UHFFFAOYSA-N -1 0 611.440 5.907 40 0 world KKABRM CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000004102306 552436945 /nfs/dbraw/zinc/43/69/45/552436945.db2.gz FJAQNRBDVKIIKK-LFLQOBSNSA-N -1 0 697.137 5.370 40 0 in-vivo KKABRM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Br)c3ccccc31)c1ccccc21 ZINC000006142827 552544273 /nfs/dbraw/zinc/54/42/73/552544273.db2.gz PLUCVPCGDRCAAC-UHFFFAOYSA-N -1 0 538.419 6.788 40 0 KKABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2)cc1 ZINC000006171975 552558667 /nfs/dbraw/zinc/55/86/67/552558667.db2.gz HHBUTYKSWMVZHA-WVXBCFDCSA-N -1 0 597.759 5.338 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1F)c1ccccc1Cl 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553504579 /nfs/dbraw/zinc/50/45/79/553504579.db2.gz XADJSCXGJWSZLZ-UHFFFAOYSA-N -1 0 509.480 5.933 40 0 KKABRM O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000014275214 553508116 /nfs/dbraw/zinc/50/81/16/553508116.db2.gz WAZZVFPWTQFOCU-ZZXKWVIFSA-N -1 0 502.206 6.792 40 0 KKABRM O=C([O-])c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)s2)cc1Cl ZINC000015022389 553526862 /nfs/dbraw/zinc/52/68/62/553526862.db2.gz RQQRIYPLZDAVNN-UHFFFAOYSA-N -1 0 504.804 5.506 40 0 KKABRM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015231335 553530042 /nfs/dbraw/zinc/53/00/42/553530042.db2.gz GESZALGMPQWQOV-UFFVCSGVSA-N -1 0 505.958 5.382 40 0 KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3cccc(C)n3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000016362453 553561337 /nfs/dbraw/zinc/56/13/37/553561337.db2.gz LPYNVTCMNBFPPV-UHFFFAOYSA-N -1 0 502.548 5.226 40 0 KKABRM O=C([O-])[C@@H](CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000016385443 553562089 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KKABRM COc1ccc(C(OCCCCCCNC(=O)OCCS(=O)(=O)CCOC(=O)CCC(=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000077285040 553657857 /nfs/dbraw/zinc/65/78/57/553657857.db2.gz HYHIQDHDANOZDI-UHFFFAOYSA-N -1 0 699.819 5.122 40 0 in-vitro KKABRM Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c2ccccc2)cc1 ZINC000020493660 553666263 /nfs/dbraw/zinc/66/62/63/553666263.db2.gz GTQOJQMQQZSAPK-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)[O-])CC1 ZINC000084616673 553677723 /nfs/dbraw/zinc/67/77/23/553677723.db2.gz IHIUGIVXARLYHP-UXNJHFGPSA-N -1 0 638.657 7.104 40 0 in-vitro KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)n1 ZINC000020105990 553689681 /nfs/dbraw/zinc/68/96/81/553689681.db2.gz ZVIZERSGNFXVBX-JJIBRWJFSA-N -1 0 519.026 5.727 40 0 KKABRM Cc1ccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)[O-])c(Cl)nc2c1 ZINC000095532173 553702767 /nfs/dbraw/zinc/70/27/67/553702767.db2.gz 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/nfs/dbraw/zinc/17/88/16/554178816.db2.gz PAKOFCBRDOASNT-UHFFFAOYSA-N -1 0 538.217 5.198 40 0 KKABRM CC(C)COc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 ZINC000100007532 554178840 /nfs/dbraw/zinc/17/88/40/554178840.db2.gz YDHHFXONKLMSFE-UHFFFAOYSA-N -1 0 530.238 5.071 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000100091073 554211053 /nfs/dbraw/zinc/21/10/53/554211053.db2.gz LPPSHJVTYJUQGX-UHFFFAOYSA-N -1 0 626.584 5.292 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)cc2)cc1C ZINC000100096912 554218242 /nfs/dbraw/zinc/21/82/42/554218242.db2.gz UEUWWIDZEPRKCZ-UHFFFAOYSA-N -1 0 541.676 5.219 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000100308679 554297580 /nfs/dbraw/zinc/29/75/80/554297580.db2.gz XJDPCVZILFXDNM-UHFFFAOYSA-N -1 0 568.836 7.003 40 0 KKABRM O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309626 554299011 /nfs/dbraw/zinc/29/90/11/554299011.db2.gz GHEYFICIXSMIPX-UHFFFAOYSA-N -1 0 516.804 5.672 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000100309905 554299566 /nfs/dbraw/zinc/29/95/66/554299566.db2.gz RZWGWZSPCGCNAW-NSCUHMNNSA-N -1 0 584.884 6.103 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100311865 554301296 /nfs/dbraw/zinc/30/12/96/554301296.db2.gz SYTSDQWFGIQIMQ-UHFFFAOYSA-N -1 0 603.281 7.657 40 0 KKABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000044846010 554304287 /nfs/dbraw/zinc/30/42/87/554304287.db2.gz LJRCISIYXCZKIK-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c(Cl)c1 ZINC000044849633 554305243 /nfs/dbraw/zinc/30/52/43/554305243.db2.gz HJCXNJVLNPZEDC-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000044883369 554307554 /nfs/dbraw/zinc/30/75/54/554307554.db2.gz QFNXXZXNDRBRPB-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c2ccccc2)cc1 ZINC000044885496 554308193 /nfs/dbraw/zinc/30/81/93/554308193.db2.gz PDAMOLANICKWBO-MHZLTWQESA-N -1 0 505.039 6.277 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c(Cl)c1 ZINC000044905085 554309985 /nfs/dbraw/zinc/30/99/85/554309985.db2.gz GRRJTWYISKWHPU-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000044949495 554310805 /nfs/dbraw/zinc/31/08/05/554310805.db2.gz BBWCBGIGAYFUKM-QHCPKHFHSA-N -1 0 505.061 5.967 40 0 KKABRM CCCC(=O)Nc1c(I)cc(I)c(/C=C(/CC)C(=O)[O-])c1I ZINC000053683657 554348828 /nfs/dbraw/zinc/34/88/28/554348828.db2.gz CWRBDUIQDIHWJZ-VURMDHGXSA-N -1 0 639.009 5.117 40 0 KKABRM CC[C@@H](C)Oc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccc(OC)c(OC)c3)CC2=Nc2ccccc2N1C(=O)CCC(=O)[O-] ZINC000100426613 554388736 /nfs/dbraw/zinc/38/87/36/554388736.db2.gz MSAZXDIFZLFFSS-JORBPYBISA-N -1 0 598.696 7.296 40 0 KKABRM C=C1c2ccccc2[C@H](COC(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)[O-])/C1=C/C ZINC000100497720 554404934 /nfs/dbraw/zinc/40/49/34/554404934.db2.gz GWDSPNIKSFFCEA-KIOVKJRGSA-N -1 0 609.726 7.202 40 0 KKABRM Cc1c(NC(=O)c2cc(Br)cc(Br)c2I)cccc1C(=O)[O-] ZINC000059825609 554431913 /nfs/dbraw/zinc/43/19/13/554431913.db2.gz HNSCLKQCFNEHSA-UHFFFAOYSA-N -1 0 538.961 5.075 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059884760 554463249 /nfs/dbraw/zinc/46/32/49/554463249.db2.gz TZIMIQMLGVQJOS-UHFFFAOYSA-N -1 0 593.727 5.255 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059885029 554463913 /nfs/dbraw/zinc/46/39/13/554463913.db2.gz YYQGCUGBVDQXDX-UHFFFAOYSA-N -1 0 623.753 5.462 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059886168 554466344 /nfs/dbraw/zinc/46/63/44/554466344.db2.gz REAMGPUSGKMTDN-UHFFFAOYSA-N -1 0 593.727 5.255 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059886783 554467299 /nfs/dbraw/zinc/46/72/99/554467299.db2.gz QPNNKIVOLPAUMW-UHFFFAOYSA-N -1 0 593.727 5.255 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 ZINC000059888613 554471630 /nfs/dbraw/zinc/47/16/30/554471630.db2.gz CPCUROUYFRGDEN-UHFFFAOYSA-N -1 0 607.754 5.640 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1 ZINC000059922945 554472666 /nfs/dbraw/zinc/47/26/66/554472666.db2.gz LYPNJECXRJHEMU-UHFFFAOYSA-N -1 0 590.145 7.560 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028828 554496010 /nfs/dbraw/zinc/49/60/10/554496010.db2.gz GDNZEOGCOPSBLU-UHFFFAOYSA-N -1 0 620.540 5.035 40 0 KKABRM O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000060042864 554496883 /nfs/dbraw/zinc/49/68/83/554496883.db2.gz LAWMHPZWGPWJJL-UHFFFAOYSA-N -1 0 591.498 5.023 40 0 KKABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4scc(-c5ccc(Cl)cc5)c43)cc2)nc(C)n1 ZINC000100976449 554547037 /nfs/dbraw/zinc/54/70/37/554547037.db2.gz ZSEQJYPTOORQAD-UHFFFAOYSA-N -1 0 597.147 5.950 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000101119581 554643637 /nfs/dbraw/zinc/64/36/37/554643637.db2.gz LRMJHMLBWTVHRI-ZNZIZOMTSA-N -1 0 541.431 6.232 40 0 KKABRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc4ccccc42)C(=O)[C@H]13 ZINC000101262995 554697705 /nfs/dbraw/zinc/69/77/05/554697705.db2.gz RNGSERBHOATKNP-MXDOZLGNSA-N -1 0 525.689 6.855 40 0 KKABRM Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NC[C@H]1CC[C@H](C(=O)NCCCC(=O)[O-])CC1)occ3-c1ccccc1 ZINC000101378127 554747348 /nfs/dbraw/zinc/74/73/48/554747348.db2.gz OIBIIQLYCNZZQZ-DKXQDJALSA-N -1 0 572.658 5.351 40 0 KKABRM COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccc(F)cc2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000102584563 554973046 /nfs/dbraw/zinc/97/30/46/554973046.db2.gz RUWPJJFVDACZCO-UHFFFAOYSA-N -1 0 535.575 6.228 40 0 KKABRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc(OC)c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000102708859 555015935 /nfs/dbraw/zinc/01/59/35/555015935.db2.gz AMQXICBZAUZORP-XHWIWGEHSA-N -1 0 506.558 5.077 40 0 KKABRM O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102933565 555160498 /nfs/dbraw/zinc/16/04/98/555160498.db2.gz DJZHPEBBJKDWBL-OZXSUGGESA-N -1 0 517.459 5.777 40 0 KKABRM O=C(Nc1ccc(Cl)cc1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102936223 555163975 /nfs/dbraw/zinc/16/39/75/555163975.db2.gz BHOBKTKWZATDJW-LEAFIULHSA-N -1 0 509.945 5.925 40 0 KKABRM CC(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 ZINC000102945171 555171697 /nfs/dbraw/zinc/17/16/97/555171697.db2.gz NJZIHRRKPQGQLA-UHFFFAOYSA-N -1 0 548.624 5.954 40 0 KKABRM O=C(Nc1ccc(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102950537 555172992 /nfs/dbraw/zinc/17/29/92/555172992.db2.gz MFWDEFRHVJZVHJ-JYFHCDHNSA-N -1 0 518.352 6.065 40 0 KKABRM Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102958980 555174702 /nfs/dbraw/zinc/17/47/02/555174702.db2.gz MPZDCDNOZWMXGR-DLFZDVPBSA-N -1 0 533.624 6.655 40 0 KKABRM COc1cccc(-c2cc(-c3cc(CC(=O)[O-])ccc3OCC(C)C)nn2Cc2ccccc2)c1OC ZINC000103298878 555355471 /nfs/dbraw/zinc/35/54/71/555355471.db2.gz JJBMUNZIBYCLJB-UHFFFAOYSA-N -1 0 500.595 5.945 40 0 KKABRM CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000103632901 555459783 /nfs/dbraw/zinc/45/97/83/555459783.db2.gz SLBNIPMLSUPCFW-GDLZYMKVSA-N -1 0 601.725 5.346 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000103787692 555478398 /nfs/dbraw/zinc/47/83/98/555478398.db2.gz QGNQAULOWBPBMZ-HRIDGTDGSA-N -1 0 548.595 5.416 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(Cl)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000103787743 555478445 /nfs/dbraw/zinc/47/84/45/555478445.db2.gz SMNTXOTTWSMRLO-HRIDGTDGSA-N -1 0 565.050 5.930 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C=C[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000248337860 560036666 /nfs/dbraw/zinc/03/66/66/560036666.db2.gz QMLODXBXGHKIPQ-CEZNHWJBSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000105304308 571393150 /nfs/dbraw/zinc/39/31/50/571393150.db2.gz ULEJGBIEECDPDX-UHFFFAOYSA-N -1 0 532.478 5.958 40 0 KKABRM CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc4ccccc42)C(=O)[C@H]13 ZINC000105344812 571403350 /nfs/dbraw/zinc/40/33/50/571403350.db2.gz RNGSERBHOATKNP-PDFUZTFUSA-N -1 0 525.689 6.855 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000105366016 571404405 /nfs/dbraw/zinc/40/44/05/571404405.db2.gz VGKCTPZQAGVLMW-WIQWUJDVSA-N -1 0 542.801 7.653 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000105916042 571409440 /nfs/dbraw/zinc/40/94/40/571409440.db2.gz MSABOHAYAXXCMZ-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)o2)cc1Cl ZINC000106698776 571414313 /nfs/dbraw/zinc/41/43/13/571414313.db2.gz ICGVVVLUFNRVNG-OCKHKDLRSA-N -1 0 508.766 6.842 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000106717361 571415561 /nfs/dbraw/zinc/41/55/61/571415561.db2.gz LTBONACHYDEDBF-UHFFFAOYSA-N -1 0 600.516 5.611 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1Cl ZINC000106721818 571415854 /nfs/dbraw/zinc/41/58/54/571415854.db2.gz LCRPDRPEXIWATB-OCKHKDLRSA-N -1 0 508.766 6.842 40 0 KKABRM Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000106782571 571418298 /nfs/dbraw/zinc/41/82/98/571418298.db2.gz HXGBWBBHRUIZOQ-YBEGLDIGSA-N -1 0 513.207 5.341 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c1C ZINC000107579498 571420425 /nfs/dbraw/zinc/42/04/25/571420425.db2.gz UCJBBEPJIZSUCA-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000107599209 571420474 /nfs/dbraw/zinc/42/04/74/571420474.db2.gz YQQLCTQDRWIPIV-LJAQVGFWSA-N -1 0 577.684 5.424 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)ccc2Cl)c1 ZINC000107703428 571420852 /nfs/dbraw/zinc/42/08/52/571420852.db2.gz JVKWCEJNCDIBBB-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000107800602 571421192 /nfs/dbraw/zinc/42/11/92/571421192.db2.gz VYKSZGAAMOLXED-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000107888268 571421567 /nfs/dbraw/zinc/42/15/67/571421567.db2.gz AOZNYTXYYXDYRA-UHFFFAOYSA-N -1 0 598.146 5.900 40 0 KKABRM Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)c1 ZINC000108190936 571422567 /nfs/dbraw/zinc/42/25/67/571422567.db2.gz UEPHCXHWVGBOEH-UHFFFAOYSA-N -1 0 535.647 5.157 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000108350043 571423455 /nfs/dbraw/zinc/42/34/55/571423455.db2.gz XAYPBJFKFLAGFN-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000108925149 571427575 /nfs/dbraw/zinc/42/75/75/571427575.db2.gz GNSQATIMFCZVJV-UHFFFAOYSA-N -1 0 534.037 5.366 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1Cl ZINC000108973377 571427967 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CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)ccc21 ZINC000408604796 572274133 /nfs/dbraw/zinc/27/41/33/572274133.db2.gz IHMKKCDTDTXHPJ-UHFFFAOYSA-N -1 0 518.038 6.829 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000408613830 572277478 /nfs/dbraw/zinc/27/74/78/572277478.db2.gz WENAXYBPTLQHAZ-UHFFFAOYSA-N -1 0 580.806 5.671 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1Cl ZINC000408616043 572278677 /nfs/dbraw/zinc/27/86/77/572278677.db2.gz FEWSJUSEYOIOET-UHFFFAOYSA-N -1 0 535.109 7.169 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)cc1 ZINC000408616450 572278761 /nfs/dbraw/zinc/27/87/61/572278761.db2.gz GLPKVKNYZHWORP-UHFFFAOYSA-N -1 0 500.020 5.230 40 0 KKABRM COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c(OC)cc1Cl ZINC000408616764 572278912 /nfs/dbraw/zinc/27/89/12/572278912.db2.gz BUOZUNCJRLGCJA-UHFFFAOYSA-N -1 0 509.411 5.681 40 0 KKABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000408617741 572279591 /nfs/dbraw/zinc/27/95/91/572279591.db2.gz IZHDCPXDNSDLRT-UHFFFAOYSA-N -1 0 514.047 5.492 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl ZINC000408617750 572279664 /nfs/dbraw/zinc/27/96/64/572279664.db2.gz JBRBKSLYEBERLI-UHFFFAOYSA-N -1 0 537.991 5.430 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc2Cl)cc1C ZINC000408618003 572279807 /nfs/dbraw/zinc/27/98/07/572279807.db2.gz IOGIVHGVJSRVHZ-RMKNXTFCSA-N -1 0 524.086 5.229 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)c1C ZINC000408618078 572279824 /nfs/dbraw/zinc/27/98/24/572279824.db2.gz JJCDFPLYBYKSPX-UHFFFAOYSA-N -1 0 512.075 5.337 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1OC ZINC000408620071 572280894 /nfs/dbraw/zinc/28/08/94/572280894.db2.gz MSUJSESKGVCXNR-UHFFFAOYSA-N -1 0 622.143 6.000 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2Cl)c1 ZINC000408621301 572281537 /nfs/dbraw/zinc/28/15/37/572281537.db2.gz QZKQGUKITZYHSZ-UHFFFAOYSA-N -1 0 537.991 5.430 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)c1C ZINC000408629819 572285447 /nfs/dbraw/zinc/28/54/47/572285447.db2.gz ILLHKNSCZRHTPZ-UHFFFAOYSA-N -1 0 505.039 6.277 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630501 572286144 /nfs/dbraw/zinc/28/61/44/572286144.db2.gz APVWOXRZXMFUAX-JJFYIABZSA-N -1 0 684.339 7.197 40 0 KKABRM CCOc1c(I)cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1I ZINC000408630704 572286387 /nfs/dbraw/zinc/28/63/87/572286387.db2.gz BZNZXRROGXKPCF-PXNMLYILSA-N -1 0 683.693 5.959 40 0 KKABRM CCOC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(OC)cc(OC)c4)n3)C(=O)[O-])o2)cc1 ZINC000408630698 572286492 /nfs/dbraw/zinc/28/64/92/572286492.db2.gz AJHXSLUCVAKSHO-HMAPJEAMSA-N -1 0 521.551 5.143 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])o1 ZINC000408630798 572286582 /nfs/dbraw/zinc/28/65/82/572286582.db2.gz BFGDXCRXDLKOOT-UNOMPAQXSA-N -1 0 500.985 6.669 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OC)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408630934 572286719 /nfs/dbraw/zinc/28/67/19/572286719.db2.gz DUHHJMSBTXVOJZ-CHHVJCJISA-N -1 0 575.666 5.885 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c3ccccc3[nH]c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408630858 572286755 /nfs/dbraw/zinc/28/67/55/572286755.db2.gz DFWLVGHAVZJIHJ-HMAPJEAMSA-N -1 0 502.983 6.500 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)ccc3OCc3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408631131 572287156 /nfs/dbraw/zinc/28/71/56/572287156.db2.gz CGTGANXGLXRBKJ-QRVIBDJDSA-N -1 0 568.449 6.048 40 0 KKABRM CCOc1c(I)cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1I ZINC000408631282 572287314 /nfs/dbraw/zinc/28/73/14/572287314.db2.gz CZVKFGHJTUDEHK-OCKHKDLRSA-N -1 0 707.328 5.808 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c(OC(C)C)c(I)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631401 572287426 /nfs/dbraw/zinc/28/74/26/572287426.db2.gz DSPQQGCHAWFNIZ-WSVATBPTSA-N -1 0 693.301 5.703 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])o1 ZINC000408631331 572287460 /nfs/dbraw/zinc/28/74/60/572287460.db2.gz DITQFMXYFKWMBL-MBTHVWNTSA-N -1 0 568.054 7.773 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631336 572287468 /nfs/dbraw/zinc/28/74/68/572287468.db2.gz HQWHEFRJICCAMF-UUYOSTAYSA-N -1 0 558.443 6.593 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631485 572287511 /nfs/dbraw/zinc/28/75/11/572287511.db2.gz JOFZYEKNYBRYBZ-WGARJPEWSA-N -1 0 652.954 7.855 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631453 572287550 /nfs/dbraw/zinc/28/75/50/572287550.db2.gz DUTOYLWDJPZMIA-MRUKODCESA-N -1 0 564.572 5.288 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])o1 ZINC000408631452 572287584 /nfs/dbraw/zinc/28/75/84/572287584.db2.gz DUSJBIFDDSKYQF-FBHDLOMBSA-N -1 0 746.748 7.405 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])o1 ZINC000408631446 572287609 /nfs/dbraw/zinc/28/76/09/572287609.db2.gz JEPXKJYRLWVUKJ-YVLHZVERSA-N -1 0 509.353 5.339 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631552 572287695 /nfs/dbraw/zinc/28/76/95/572287695.db2.gz KFVLOBLXWRVVPS-NVMNQCDNSA-N -1 0 510.399 5.801 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)ccc3OCc3ccc(Cl)c(Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631590 572287769 /nfs/dbraw/zinc/28/77/69/572287769.db2.gz FTYUCEKABDEUFY-KSEXSDGBSA-N -1 0 592.888 7.246 40 0 KKABRM CCCCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)[O-] ZINC000408631649 572287809 /nfs/dbraw/zinc/28/78/09/572287809.db2.gz GBXUFASXJVPBSZ-ULJHMMPZSA-N -1 0 508.043 7.168 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631714 572287849 /nfs/dbraw/zinc/28/78/49/572287849.db2.gz AZWLSBXILWFIKU-XKZIYDEJSA-N -1 0 528.417 6.584 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631733 572287853 /nfs/dbraw/zinc/28/78/53/572287853.db2.gz BIHVXFWEOJQMQX-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccccc2)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631688 572287877 /nfs/dbraw/zinc/28/78/77/572287877.db2.gz ALOPOCBPYLGDOX-BKUYFWCQSA-N -1 0 542.842 6.684 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408631652 572287896 /nfs/dbraw/zinc/28/78/96/572287896.db2.gz GBYWVXUPSWKUCH-GATIEOLUSA-N -1 0 582.465 7.281 40 0 KKABRM O=C([O-])C(=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631955 572288289 /nfs/dbraw/zinc/28/82/89/572288289.db2.gz BQFUNSXFSGQEOK-NHDPSOOVSA-N -1 0 567.281 7.882 40 0 KKABRM COc1c(I)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1I ZINC000408631990 572288293 /nfs/dbraw/zinc/28/82/93/572288293.db2.gz CDGWMYUPXZQDDF-ZSOIEALJSA-N -1 0 579.153 5.263 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408632175 572288420 /nfs/dbraw/zinc/28/84/20/572288420.db2.gz HTOKZCOBBWHUBZ-VYYCAZPPSA-N -1 0 581.090 7.519 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632272 572288572 /nfs/dbraw/zinc/28/85/72/572288572.db2.gz IGQLKVFTOILOLK-QRQIAZFYSA-N -1 0 589.117 7.165 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])o1 ZINC000408632294 572288614 /nfs/dbraw/zinc/28/86/14/572288614.db2.gz PTCPYCBAPKWJOG-SXGWCWSVSA-N -1 0 668.678 6.291 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632307 572288622 /nfs/dbraw/zinc/28/86/22/572288622.db2.gz IOZCQQBEXKQEFZ-HAHDFKILSA-N -1 0 509.990 6.554 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408632511 572288814 /nfs/dbraw/zinc/28/88/14/572288814.db2.gz JISFULVJFBSRQZ-VYYCAZPPSA-N -1 0 596.105 6.831 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000408632631 572289005 /nfs/dbraw/zinc/28/90/05/572289005.db2.gz GAMNPJQFPQMTSH-AFPJDJCSSA-N -1 0 580.287 7.438 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632539 572289014 /nfs/dbraw/zinc/28/90/14/572289014.db2.gz JMVSKMWCAKLXNC-HMAPJEAMSA-N -1 0 511.987 6.113 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632710 572289150 /nfs/dbraw/zinc/28/91/50/572289150.db2.gz HKNWLHLPCANUDZ-NVNXTCNLSA-N -1 0 606.667 5.909 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000408632759 572289291 /nfs/dbraw/zinc/28/92/91/572289291.db2.gz SGNWHNCYFJPTJK-IDUWFGFVSA-N -1 0 593.226 6.095 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632762 572289325 /nfs/dbraw/zinc/28/93/25/572289325.db2.gz KGKAPUHBEBDWSK-DICXZTSXSA-N -1 0 575.090 6.856 40 0 KKABRM CCOC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])o2)cc1 ZINC000408632843 572289399 /nfs/dbraw/zinc/28/93/99/572289399.db2.gz KSCBKVZDFZOMLX-BKUYFWCQSA-N -1 0 526.954 6.053 40 0 KKABRM CCn1c2ccccc2c2cc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])ccc21 ZINC000408632889 572289432 /nfs/dbraw/zinc/28/94/32/572289432.db2.gz KWWBIJPGSGTCRT-QRVIBDJDSA-N -1 0 505.983 6.744 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(I)c1OCc1ccccc1F ZINC000408633007 572289541 /nfs/dbraw/zinc/28/95/41/572289541.db2.gz IVFMMSMTDVSUKD-MTJSOVHGSA-N -1 0 637.858 6.674 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408633011 572289563 /nfs/dbraw/zinc/28/95/63/572289563.db2.gz IXCNLQHMADEQRP-QFEZKATASA-N -1 0 537.037 7.121 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632934 572289590 /nfs/dbraw/zinc/28/95/90/572289590.db2.gz HSOUSJQDMYFTCR-UNOMPAQXSA-N -1 0 520.825 7.403 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccccc2F)C(=O)[O-])n[nH]1 ZINC000408633115 572289669 /nfs/dbraw/zinc/28/96/69/572289669.db2.gz VZFKHMYLTJORJP-UUYOSTAYSA-N -1 0 511.962 6.070 40 0 KKABRM COc1ccc2[nH]c(-c3ccccc3)c(/C=C(\Sc3nnc(-c4cc(OC)cc(OC)c4)o3)C(=O)[O-])c2c1 ZINC000408633047 572289680 /nfs/dbraw/zinc/28/96/80/572289680.db2.gz LEQPQCPGOJWNQS-IWIPYMOSSA-N -1 0 529.574 6.129 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(Cl)ccc3C)o2)C(=O)[O-])n[nH]1 ZINC000408633072 572289692 /nfs/dbraw/zinc/28/96/92/572289692.db2.gz LHQDJNTUEFGWOH-JAIQZWGSSA-N -1 0 502.379 6.573 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633050 572289745 /nfs/dbraw/zinc/28/97/45/572289745.db2.gz LERCXGYNSHYNJL-YUMHPJSZSA-N -1 0 540.645 6.203 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633124 572289862 /nfs/dbraw/zinc/28/98/62/572289862.db2.gz LRLZPPPFTJXBAS-MYKKPKGFSA-N -1 0 803.844 7.642 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633312 572289911 /nfs/dbraw/zinc/28/99/11/572289911.db2.gz JVJWZVXHRCPTEH-MTJSOVHGSA-N -1 0 533.820 7.494 40 0 KKABRM O=C([O-])C(=Cc1cn(Cc2ccccc2F)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633269 572289917 /nfs/dbraw/zinc/28/99/17/572289917.db2.gz JMXMNWKCGQZXDK-QRVIBDJDSA-N -1 0 504.974 6.485 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408633332 572289974 /nfs/dbraw/zinc/28/99/74/572289974.db2.gz MNPBWCJHANYIAW-RMORIDSASA-N -1 0 593.872 7.511 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408633372 572290053 /nfs/dbraw/zinc/29/00/53/572290053.db2.gz XZQVZHPPGQFSGR-WNFQYIGGSA-N -1 0 814.654 8.447 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(I)cc2)C(=O)[O-])o1 ZINC000408633370 572290110 /nfs/dbraw/zinc/29/01/10/572290110.db2.gz MSIYXBYTIQHREQ-NVNXTCNLSA-N -1 0 514.728 5.221 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)[O-])n[nH]1 ZINC000408633524 572290193 /nfs/dbraw/zinc/29/01/93/572290193.db2.gz ZHKJXAMPZNGPDY-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633543 572290202 /nfs/dbraw/zinc/29/02/02/572290202.db2.gz ZUVRNFWMWLTRET-QFEZKATASA-N -1 0 549.027 6.802 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633591 572290341 /nfs/dbraw/zinc/29/03/41/572290341.db2.gz OAWCOJZBQZVIMM-JAIQZWGSSA-N -1 0 518.378 6.274 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])o1 ZINC000408633557 572290381 /nfs/dbraw/zinc/29/03/81/572290381.db2.gz NWFGSGKVOUTJRA-UUYOSTAYSA-N -1 0 650.878 6.809 40 0 KKABRM 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1071008848 /nfs/dbraw/zinc/00/88/48/1071008848.db2.gz MWPKSXMJVZSRGY-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CCc4ccc(Cl)cc4)CC(=O)[O-])ccc3O2)cc1 ZINC000585267391 1071008924 /nfs/dbraw/zinc/00/89/24/1071008924.db2.gz MGAONAZHRIUQEH-YTTGMZPUSA-N -1 0 534.096 6.634 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585267376 1071008998 /nfs/dbraw/zinc/00/89/98/1071008998.db2.gz LQIUKPFZDBAPOU-MHZLTWQESA-N -1 0 531.958 6.412 40 0 KKABRM Cc1cccc2c1cc(C(=O)[N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc3ccccc3)C1)n2CCCc1ccccc1 ZINC000585269935 1071009776 /nfs/dbraw/zinc/00/97/76/1071009776.db2.gz QJIWYJAHYQZARY-MUUNZHRXSA-N -1 0 587.742 5.691 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 ZINC000585267291 1071010070 /nfs/dbraw/zinc/01/00/70/1071010070.db2.gz JRUCKJUNBNLGRE-MGBGTMOVSA-N -1 0 513.678 6.771 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)[O-])CC2CCCCC2)c(CCC2CCCCC2)n1 ZINC000585267049 1071010887 /nfs/dbraw/zinc/01/08/87/1071010887.db2.gz IUPIFMSPTXGZPY-UHFFFAOYSA-N -1 0 520.718 5.776 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(CC)cc2)O3)cc1 ZINC000585267094 1071011312 /nfs/dbraw/zinc/01/13/12/1071011312.db2.gz JEZIGQNVFNQKIZ-XIFFEERXSA-N -1 0 513.678 6.645 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585267099 1071011559 /nfs/dbraw/zinc/01/15/59/1071011559.db2.gz HOEZMATUXHYGAB-MHZLTWQESA-N -1 0 531.958 6.412 40 0 KKABRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CCOc2ccc(Cl)cc2)CC(=O)[O-])c1 ZINC000585267013 1071012981 /nfs/dbraw/zinc/01/29/81/1071012981.db2.gz IIPXAZIVRNPAOI-UHFFFAOYSA-N -1 0 571.077 5.198 40 0 KKABRM CCCc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267018 1071013121 /nfs/dbraw/zinc/01/31/21/1071013121.db2.gz FQFLJGSQJKMJIZ-PMERELPUSA-N -1 0 506.042 6.346 40 0 KKABRM 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501.623 5.872 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])CC1CCCCC1 ZINC000585268194 1071016053 /nfs/dbraw/zinc/01/60/53/1071016053.db2.gz WXRRJJLABXACPX-SSEXGKCCSA-N -1 0 575.153 6.672 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccc(C(F)(F)F)cc4)ccc3O2)cc1 ZINC000585268090 1071016150 /nfs/dbraw/zinc/01/61/50/1071016150.db2.gz VNIAKTQWLHVJBF-WJOKGBTCSA-N -1 0 553.621 7.056 40 0 KKABRM Cc1c2ccccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585269828 1071016338 /nfs/dbraw/zinc/01/63/38/1071016338.db2.gz LTIMLYMMFKUBPS-NDEPHWFRSA-N -1 0 587.742 5.691 40 0 KKABRM Cc1cccc2c1cc(C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1)n2CCCc1ccccc1 ZINC000585269667 1071016813 /nfs/dbraw/zinc/01/68/13/1071016813.db2.gz HKGFVHUYNLTMMD-LJAQVGFWSA-N -1 0 601.769 6.224 40 0 KKABRM Cc1cccc2c1cc(C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1)n2CCOc1ccccc1Cl ZINC000585269603 1071016943 /nfs/dbraw/zinc/01/69/43/1071016943.db2.gz 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O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(Br)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000408755867 1071641390 /nfs/dbraw/zinc/64/13/90/1071641390.db2.gz GDMJXGFVLRIDBT-USDTVRPUSA-N -1 0 609.501 6.039 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409000937 1071648234 /nfs/dbraw/zinc/64/82/34/1071648234.db2.gz OABKNYCSKMDJJQ-CTHKJOMYSA-N -1 0 671.127 5.564 40 0 KKABRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1 ZINC000408998999 1071656895 /nfs/dbraw/zinc/65/68/95/1071656895.db2.gz VSVZRAJFJJCQJZ-QARYAGPDSA-N -1 0 577.058 5.107 40 0 KKABRM COc1ccc(C)cc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998222 1071660152 /nfs/dbraw/zinc/66/01/52/1071660152.db2.gz ARQUCARQEOMCCJ-NRFANRHFSA-N -1 0 686.284 5.395 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000408750824 1071674467 /nfs/dbraw/zinc/67/44/67/1071674467.db2.gz SDQNHUBHXNBJBC-UHFFFAOYSA-N -1 0 512.012 5.939 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 ZINC000408749160 1071686763 /nfs/dbraw/zinc/68/67/63/1071686763.db2.gz DXAHHFOWAULQFE-IAGOWNOFSA-N -1 0 533.469 5.863 40 0 KKABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409012983 1071681952 /nfs/dbraw/zinc/68/19/52/1071681952.db2.gz LTUYRLPYZFAXMJ-NNLQFVHNSA-N -1 0 613.280 5.477 40 0 KKABRM NC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749413 1071683827 /nfs/dbraw/zinc/68/38/27/1071683827.db2.gz GPPUKPBLJFAKQA-UHFFFAOYSA-N -1 0 703.026 5.874 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1 ZINC000408748638 1071691371 /nfs/dbraw/zinc/69/13/71/1071691371.db2.gz BLLQBOBKFBINGQ-UHFFFAOYSA-N -1 0 764.109 8.272 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408757983 1071709722 /nfs/dbraw/zinc/70/97/22/1071709722.db2.gz FHMDGUUMIJVAKD-GLSAMTQTSA-N -1 0 670.379 5.175 40 0 KKABRM O=c1/c(=C/c2cc(Br)c([O-])c(Br)c2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408757640 1071711084 /nfs/dbraw/zinc/71/10/84/1071711084.db2.gz OGQQGOSURIWFKS-MFUBYVTQSA-N -1 0 673.224 6.312 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000409022241 1071720165 /nfs/dbraw/zinc/72/01/65/1071720165.db2.gz KNJJXXHYCPVPHC-FOQAXWDGSA-N -1 0 830.697 6.613 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000409022784 1071717684 /nfs/dbraw/zinc/71/76/84/1071717684.db2.gz SQOZQEAJGQNEFP-WSDLNYQXSA-N -1 0 643.288 5.329 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409022552 1071718092 /nfs/dbraw/zinc/71/80/92/1071718092.db2.gz RRQRFJLOHITEME-YBFXNURJSA-N -1 0 567.401 5.412 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409022309 1071719361 /nfs/dbraw/zinc/71/93/61/1071719361.db2.gz MUGMRENRLVOCIW-PLMBTIQCSA-N -1 0 847.522 6.240 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C\c3ccc(OCC(=O)[O-])c(Br)c3)sc2=N1 ZINC000409021647 1071722768 /nfs/dbraw/zinc/72/27/68/1071722768.db2.gz RRBGXYHVNSMQHC-YIECNSLDSA-N -1 0 646.563 5.223 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2I)cc1 ZINC000409020924 1071725251 /nfs/dbraw/zinc/72/52/51/1071725251.db2.gz VVDOGXDHZSVBPK-PCLIKHOPSA-N -1 0 809.420 5.558 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409018861 1071731768 /nfs/dbraw/zinc/73/17/68/1071731768.db2.gz XBEIHMQDIATKSC-UNDLXJOSSA-N -1 0 768.626 5.478 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409018435 1071733047 /nfs/dbraw/zinc/73/30/47/1071733047.db2.gz MEKSGVLWZBVBPW-BXMULHQWSA-N -1 0 782.609 5.198 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000409035702 1071748418 /nfs/dbraw/zinc/74/84/18/1071748418.db2.gz JZJJHHGMYORMEC-UAMLYEQYSA-N -1 0 647.149 5.518 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000409035697 1071748470 /nfs/dbraw/zinc/74/84/70/1071748470.db2.gz JZJJHHGMYORMEC-ITNPZBTBSA-N -1 0 647.149 5.518 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000408776351 1071750472 /nfs/dbraw/zinc/75/04/72/1071750472.db2.gz ZGTBCPRYVXQMAM-BQZLQMKDSA-N -1 0 525.026 5.788 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1 ZINC000409045322 1071840156 /nfs/dbraw/zinc/84/01/56/1071840156.db2.gz ILMVQIBOLXUMKH-FQKMCRJQSA-N -1 0 607.084 5.197 40 0 KKABRM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1Nc1ccccc1 ZINC000408796213 1071879934 /nfs/dbraw/zinc/87/99/34/1071879934.db2.gz DUOVWKMOLZCBFJ-TYHVIZIDSA-N -1 0 645.324 6.655 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039712 1071896912 /nfs/dbraw/zinc/89/69/12/1071896912.db2.gz XGXOMACIZDUUQU-LMWPEEHHSA-N -1 0 938.531 5.235 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048764 1071968821 /nfs/dbraw/zinc/96/88/21/1071968821.db2.gz XDWRBBXBUKXRMC-OKMHPQNISA-N -1 0 707.201 5.533 40 0 KKABRM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409047833 1071976176 /nfs/dbraw/zinc/97/61/76/1071976176.db2.gz NJEQWISHWQKUIW-RQZCQDPDSA-N -1 0 599.253 5.088 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409084464 1072188020 /nfs/dbraw/zinc/18/80/20/1072188020.db2.gz BQVSXEQMCVPGJO-QPJBPQEWSA-N -1 0 590.101 5.024 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084161 1072191270 /nfs/dbraw/zinc/19/12/70/1072191270.db2.gz ADCVHOKPUBXWRO-HMEHKCSNSA-N -1 0 731.257 5.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409091444 1072272972 /nfs/dbraw/zinc/27/29/72/1072272972.db2.gz QPYURPCOCADMRN-INJWXVQMSA-N -1 0 681.561 5.235 40 0 KKABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000409100654 1072320050 /nfs/dbraw/zinc/32/00/50/1072320050.db2.gz RGVYIVRZOBAOSZ-GIJQJNRQSA-N -1 0 524.378 5.259 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409099100 1072327756 /nfs/dbraw/zinc/32/77/56/1072327756.db2.gz RZYRNNQEEXTQHT-IVQFASICSA-N -1 0 706.217 5.060 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409098354 1072331657 /nfs/dbraw/zinc/33/16/57/1072331657.db2.gz OMRPMDDPYOXQKN-QTQKINJDSA-N -1 0 640.987 5.387 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409106346 1072345193 /nfs/dbraw/zinc/34/51/93/1072345193.db2.gz RKKKPGFNPQUHRJ-SRZZPIQSSA-N -1 0 618.811 5.718 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409105474 1072348608 /nfs/dbraw/zinc/34/86/08/1072348608.db2.gz HWEWUZZOZBRPMF-WSDLNYQXSA-N -1 0 616.383 5.199 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409104900 1072352143 /nfs/dbraw/zinc/35/21/43/1072352143.db2.gz KVUOMFSIWCFFCI-IYCJABBDSA-N -1 0 726.251 6.205 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1 ZINC000409333116 1072355420 /nfs/dbraw/zinc/35/54/20/1072355420.db2.gz CFAMRGOJLWVVDS-QGZVFWFLSA-N -1 0 730.131 5.226 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409104287 1072356529 /nfs/dbraw/zinc/35/65/29/1072356529.db2.gz CHCAWUAPKNOEHX-WPUHHHFCSA-N -1 0 685.438 5.496 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409104293 1072356545 /nfs/dbraw/zinc/35/65/45/1072356545.db2.gz CJWJUPAZKXCRPG-DFXMODJXSA-N -1 0 635.742 5.532 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)cc1 ZINC000409102822 1072364631 /nfs/dbraw/zinc/36/46/31/1072364631.db2.gz FEPFGIFCUQAVHX-KEBDBYFISA-N -1 0 606.654 6.240 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409102616 1072365103 /nfs/dbraw/zinc/36/51/03/1072365103.db2.gz BJSBHRBNUZZAHN-NULZLWRNSA-N -1 0 695.035 5.797 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O)Nc1ccccc1Br ZINC000409330201 1072378652 /nfs/dbraw/zinc/37/86/52/1072378652.db2.gz JRHURQKOXATDEX-VGOFMYFVSA-N -1 0 685.075 5.039 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)C1=O ZINC000409125739 1072458558 /nfs/dbraw/zinc/45/85/58/1072458558.db2.gz FBQHFLNKISQSIF-VXLYETTFSA-N -1 0 577.250 6.065 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O ZINC000409125391 1072460235 /nfs/dbraw/zinc/46/02/35/1072460235.db2.gz NGDQLDMZOFSAKC-RGVLZGJSSA-N -1 0 545.354 5.144 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409136440 1072477442 /nfs/dbraw/zinc/47/74/42/1072477442.db2.gz UQDHWSBSHUEXDP-NLRVBDNBSA-N -1 0 517.603 6.032 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409133290 1072500141 /nfs/dbraw/zinc/50/01/41/1072500141.db2.gz PXDNETNJEABVJZ-OEAKJJBVSA-N -1 0 574.493 6.742 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000409130739 1072512876 /nfs/dbraw/zinc/51/28/76/1072512876.db2.gz UOSJLHLGCCFYII-UBKPWBPPSA-N -1 0 547.210 5.464 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 ZINC000409143174 1072542212 /nfs/dbraw/zinc/54/22/12/1072542212.db2.gz ZKPZUORDUSGINP-WGOQTCKBSA-N -1 0 501.604 6.734 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409138743 1072569435 /nfs/dbraw/zinc/56/94/35/1072569435.db2.gz HJQZYVGCGDRWFC-LPYMAVHISA-N -1 0 560.466 6.352 40 0 KKABRM CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409151635 1072622546 /nfs/dbraw/zinc/62/25/46/1072622546.db2.gz CRDKJKVXCFHWNS-QPJBPQEWSA-N -1 0 607.084 5.199 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc2ccccc21 ZINC000409376972 1072626671 /nfs/dbraw/zinc/62/66/71/1072626671.db2.gz DBKYDLPMRDHSHI-BJKOFHAPSA-N -1 0 552.366 5.621 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc2ccccc21 ZINC000409376974 1072626820 /nfs/dbraw/zinc/62/68/20/1072626820.db2.gz DBKYDLPMRDHSHI-RPWUZVMVSA-N -1 0 552.366 5.621 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409376739 1072629014 /nfs/dbraw/zinc/62/90/14/1072629014.db2.gz AQFINRNGCFMKQM-HMAPJEAMSA-N -1 0 559.040 5.065 40 0 KKABRM CCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409376215 1072630115 /nfs/dbraw/zinc/63/01/15/1072630115.db2.gz WAPBWRQBONPIJM-VXKWHMMOSA-N -1 0 613.463 5.597 40 0 KKABRM CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409376256 1072630707 /nfs/dbraw/zinc/63/07/07/1072630707.db2.gz WKKAJOXXZMEQJE-YADHBBJMSA-N -1 0 530.360 5.030 40 0 KKABRM Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000409149017 1072638351 /nfs/dbraw/zinc/63/83/51/1072638351.db2.gz VXUUEAUNKGGTBF-UHFFFAOYSA-N -1 0 521.867 5.074 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1 ZINC000409163151 1072665445 /nfs/dbraw/zinc/66/54/45/1072665445.db2.gz MNLVENGUGGIVCP-SVXDAGRPSA-N -1 0 620.683 5.211 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000409378233 1072676783 /nfs/dbraw/zinc/67/67/83/1072676783.db2.gz NVIPJPCNLFYAEP-VQTJNVASSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc21 ZINC000409377919 1072677852 /nfs/dbraw/zinc/67/78/52/1072677852.db2.gz KOKSEFYLQGEBCU-BJKOFHAPSA-N -1 0 552.366 5.621 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Br ZINC000409377715 1072678977 /nfs/dbraw/zinc/67/89/77/1072678977.db2.gz JCICVBJPPWJGRS-VQTJNVASSA-N -1 0 648.306 5.961 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)o1 ZINC000409386600 1072686139 /nfs/dbraw/zinc/68/61/39/1072686139.db2.gz QNOXTLMXXODBGT-SRZZPIQSSA-N -1 0 602.415 5.351 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Cl)c3)C2=O)o1 ZINC000409386045 1072689591 /nfs/dbraw/zinc/68/95/91/1072689591.db2.gz NMGPOOFFCYXOOP-SRZZPIQSSA-N -1 0 527.938 5.233 40 0 KKABRM O=C1S/C(=C/c2cc(I)c([O-])c(I)c2)C(=O)N1Cc1cccc(Br)c1 ZINC000409157939 1072696354 /nfs/dbraw/zinc/69/63/54/1072696354.db2.gz QRJSXPJPASQINK-VGOFMYFVSA-N -1 0 642.050 5.600 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409381671 1072710825 /nfs/dbraw/zinc/71/08/25/1072710825.db2.gz IGINDWNFUSWMQH-HMAPJEAMSA-N -1 0 603.491 5.174 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409381433 1072711178 /nfs/dbraw/zinc/71/11/78/1072711178.db2.gz GZBNBICQGDPKRO-RTWAWAEBSA-N -1 0 611.228 5.239 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F ZINC000409381395 1072712705 /nfs/dbraw/zinc/71/27/05/1072712705.db2.gz GRDYNKGSPGMAHE-PMACEKPBSA-N -1 0 570.303 5.487 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409380916 1072715412 /nfs/dbraw/zinc/71/54/12/1072715412.db2.gz PXSDJRIJJYYNDA-NHCUHLMSSA-N -1 0 611.228 5.239 40 0 KKABRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=O)ccc1Cl ZINC000409174727 1072720457 /nfs/dbraw/zinc/72/04/57/1072720457.db2.gz OIIPTDBGDWFIJF-APSNUPSMSA-N -1 0 529.785 5.204 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(I)c1 ZINC000409379788 1072721869 /nfs/dbraw/zinc/72/18/69/1072721869.db2.gz ZLRSRTGGHOGWQB-VQTJNVASSA-N -1 0 628.202 5.072 40 0 KKABRM COc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388370 1072738450 /nfs/dbraw/zinc/73/84/50/1072738450.db2.gz UNKRRRDGFVMYDL-NHCUHLMSSA-N -1 0 599.436 5.207 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Br)c3)C2=O)o1 ZINC000409387943 1072741261 /nfs/dbraw/zinc/74/12/61/1072741261.db2.gz YXDYAUUHFKYLJO-SRZZPIQSSA-N -1 0 572.389 5.342 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000409170743 1072743225 /nfs/dbraw/zinc/74/32/25/1072743225.db2.gz XOCAYJZEBLHCBW-GSASKQFNSA-N -1 0 664.736 5.691 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)o2)cc1Cl ZINC000409170597 1072743742 /nfs/dbraw/zinc/74/37/42/1072743742.db2.gz VPWTYYJODNVHLN-GRSHGNNSSA-N -1 0 561.797 5.736 40 0 KKABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409398262 1072752956 /nfs/dbraw/zinc/75/29/56/1072752956.db2.gz CHTBAOOMSOPUJY-ZDLGFXPLSA-N -1 0 678.286 5.360 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c(OC)c1 ZINC000409412116 1072790129 /nfs/dbraw/zinc/79/01/29/1072790129.db2.gz ROUJQZXTHCJDPM-UHFFFAOYSA-N -1 0 609.726 5.483 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)c1 ZINC000409412188 1072790609 /nfs/dbraw/zinc/79/06/09/1072790609.db2.gz SXEBNRSIHWPGRG-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c1 ZINC000409411988 1072790881 /nfs/dbraw/zinc/79/08/81/1072790881.db2.gz PAPMYQAKFVDIML-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000409412044 1072791529 /nfs/dbraw/zinc/79/15/29/1072791529.db2.gz QLMVDJBZLWEFGB-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)cc1 ZINC000409411645 1072793187 /nfs/dbraw/zinc/79/31/87/1072793187.db2.gz YLANECKMZJANLF-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)cc1C ZINC000409411685 1072793447 /nfs/dbraw/zinc/79/34/47/1072793447.db2.gz ZECWQZDVOSPAKE-UHFFFAOYSA-N -1 0 648.988 6.573 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000409411552 1072794908 /nfs/dbraw/zinc/79/49/08/1072794908.db2.gz IZRRTJGIZGZUDN-UHFFFAOYSA-N -1 0 634.563 5.945 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)cc2)c(OC)c1 ZINC000409181526 1072798294 /nfs/dbraw/zinc/79/82/94/1072798294.db2.gz CPRVQOMWXVLIMU-LGUFXXKBSA-N -1 0 514.603 5.684 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 ZINC000409410957 1072799452 /nfs/dbraw/zinc/79/94/52/1072799452.db2.gz BIOMXDRKPISHSB-UHFFFAOYSA-N -1 0 637.824 5.677 40 0 KKABRM CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409410967 1072799495 /nfs/dbraw/zinc/79/94/95/1072799495.db2.gz BNKHWOYNNIISKW-UHFFFAOYSA-N -1 0 623.753 5.209 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)c(OC)c1 ZINC000409411045 1072799939 /nfs/dbraw/zinc/79/99/39/1072799939.db2.gz STOLDWWLADAULA-UHFFFAOYSA-N -1 0 609.726 5.483 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000409411039 1072800180 /nfs/dbraw/zinc/80/01/80/1072800180.db2.gz SQYHBKLVFQKKJI-UHFFFAOYSA-N -1 0 650.562 5.645 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 ZINC000409410358 1072804438 /nfs/dbraw/zinc/80/44/38/1072804438.db2.gz MRDNFERCMHVOEN-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2Cl)cc1 ZINC000409410295 1072806334 /nfs/dbraw/zinc/80/63/34/1072806334.db2.gz MFSWUXZUSDYYTI-UHFFFAOYSA-N -1 0 504.439 5.065 40 0 KKABRM O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000409408656 1072814761 /nfs/dbraw/zinc/81/47/61/1072814761.db2.gz KMHNEYVYKFGAGI-UHFFFAOYSA-N -1 0 541.492 6.275 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1 ZINC000409408097 1072818116 /nfs/dbraw/zinc/81/81/16/1072818116.db2.gz INJUOUVBVMTRQF-UHFFFAOYSA-N -1 0 549.136 7.550 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c1)CCCC2 ZINC000409407907 1072818696 /nfs/dbraw/zinc/81/86/96/1072818696.db2.gz AWQNJTXHGDFNCT-UHFFFAOYSA-N -1 0 547.098 6.127 40 0 KKABRM Cc1nnc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])[nH]1 ZINC000409190922 1072865820 /nfs/dbraw/zinc/86/58/20/1072865820.db2.gz BLTVVAJDQOYZOH-IDUWFGFVSA-N -1 0 515.216 5.979 40 0 KKABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409190120 1072872072 /nfs/dbraw/zinc/87/20/72/1072872072.db2.gz KVKPCIQBJGBKSH-IDUWFGFVSA-N -1 0 592.242 5.830 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000409189748 1072873704 /nfs/dbraw/zinc/87/37/04/1072873704.db2.gz IBMQBYJCXKVDIO-CIAFOILYSA-N -1 0 544.810 6.621 40 0 KKABRM Cc1nnc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])[nH]1 ZINC000409189814 1072874644 /nfs/dbraw/zinc/87/46/44/1072874644.db2.gz IXARFXUKVCYMOB-APSNUPSMSA-N -1 0 637.212 5.258 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)c(Cl)c4)C3=O)o2)cc1Cl ZINC000409207206 1072887378 /nfs/dbraw/zinc/88/73/78/1072887378.db2.gz QLNKKRDYAWAARY-OCKHKDLRSA-N -1 0 596.242 6.389 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)o2)cc1Cl ZINC000409222177 1072994477 /nfs/dbraw/zinc/99/44/77/1072994477.db2.gz AOXJYRXLYSHDLL-OCKHKDLRSA-N -1 0 535.336 5.766 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409220712 1073002880 /nfs/dbraw/zinc/00/28/80/1073002880.db2.gz DUBBTNLULODYBG-RGVLZGJSSA-N -1 0 557.784 5.486 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409228234 1073028887 /nfs/dbraw/zinc/02/88/87/1073028887.db2.gz WFVBGIJGMVVUSP-WSDLNYQXSA-N -1 0 506.942 5.027 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409236323 1073038798 /nfs/dbraw/zinc/03/87/98/1073038798.db2.gz DXKGFEWBKHUESG-WSDLNYQXSA-N -1 0 587.437 5.954 40 0 KKABRM COc1cccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000409233009 1073057862 /nfs/dbraw/zinc/05/78/62/1073057862.db2.gz JMBITYBCJXSXCZ-LPYMAVHISA-N -1 0 509.967 5.862 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409232808 1073058422 /nfs/dbraw/zinc/05/84/22/1073058422.db2.gz RYNVLCWNDNVQSH-WSDLNYQXSA-N -1 0 544.412 6.516 40 0 KKABRM COCCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409232171 1073063096 /nfs/dbraw/zinc/06/30/96/1073063096.db2.gz NKAWWVUPVPUESN-WOJGMQOQSA-N -1 0 679.270 5.246 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409231595 1073064727 /nfs/dbraw/zinc/06/47/27/1073064727.db2.gz KFLIGDKHGQSKBN-YDZHTSKRSA-N -1 0 565.420 5.526 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409230618 1073068393 /nfs/dbraw/zinc/06/83/93/1073068393.db2.gz DLJHHGCEAPNMFP-FSJBWODESA-N -1 0 629.460 5.939 40 0 KKABRM CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409230643 1073068459 /nfs/dbraw/zinc/06/84/59/1073068459.db2.gz DSRZAULSINZHND-XDHOZWIPSA-N -1 0 520.401 5.571 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2I)cc1 ZINC000409245755 1073082651 /nfs/dbraw/zinc/08/26/51/1073082651.db2.gz YRHRIGJHVXSQQL-WSDLNYQXSA-N -1 0 648.862 5.897 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409241717 1073099779 /nfs/dbraw/zinc/09/97/79/1073099779.db2.gz UAMVMQVZGYYTRX-YDZHTSKRSA-N -1 0 627.469 5.419 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409238556 1073119896 /nfs/dbraw/zinc/11/98/96/1073119896.db2.gz AWTLEBIGCLARIV-YDZHTSKRSA-N -1 0 565.420 5.526 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2I)cc1 ZINC000409252229 1073188248 /nfs/dbraw/zinc/18/82/48/1073188248.db2.gz WVJTZNYQPPVYSV-UFFVCSGVSA-N -1 0 758.303 5.987 40 0 KKABRM COc1cnc(-c2ccc(Cn3c4ccc(OCC5Cc6ccccc6N5C(C)=O)cc4c(SC(C)(C)C)c3CC(C)(C)C(=O)[O-])cc2)nc1 ZINC001560411649 1073196198 /nfs/dbraw/zinc/19/61/98/1073196198.db2.gz FKIATYGHEJVBMB-UHFFFAOYSA-N -1 0 691.874 8.219 40 0 KKABRM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S ZINC000035039611 1073208265 /nfs/dbraw/zinc/20/82/65/1073208265.db2.gz PLLMYVMFGLFNEO-XLNRJJMWSA-N -1 0 506.089 7.397 40 0 KKABRM Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000035011155 1073208327 /nfs/dbraw/zinc/20/83/27/1073208327.db2.gz ZGZUBSLLNPYXFW-UHFFFAOYSA-N -1 0 520.651 6.468 40 0 KKABRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000035039820 1073208979 /nfs/dbraw/zinc/20/89/79/1073208979.db2.gz DOIMNUPCBWCBBR-ODLFYWEKSA-N -1 0 500.395 6.122 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)o1 ZINC000409276064 1073294090 /nfs/dbraw/zinc/29/40/90/1073294090.db2.gz XZKRVBXYNYYZEZ-NVMNQCDNSA-N -1 0 516.453 5.046 40 0 KKABRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2[C@H](O)C=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)[O-] ZINC000252515054 291536496 /nfs/dbraw/zinc/53/64/96/291536496.db2.gz GKZSILIAFXNPRA-HSISLJOLSA-N -1 0 514.747 6.631 40 0 biogenic,in-vitro KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224512901 193955594 /nfs/dbraw/zinc/95/55/94/193955594.db2.gz MLVSUMWDGPOTCV-DHIUTWEWSA-N -1 0 554.853 6.633 40 0 KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)o2)c1 ZINC000225538392 193971303 /nfs/dbraw/zinc/97/13/03/193971303.db2.gz OAXOONGKWPLHEC-CLJLJLNGSA-N -1 0 547.036 5.695 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383324 195517975 /nfs/dbraw/zinc/51/79/75/195517975.db2.gz WCUUWGVURZKGOT-VQTJNVASSA-N -1 0 638.300 6.505 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408634250 195479856 /nfs/dbraw/zinc/47/98/56/195479856.db2.gz STNQMUSSUJIEHW-ROTLSHHCSA-N -1 0 552.580 6.088 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OC)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634805 195482025 /nfs/dbraw/zinc/48/20/25/195482025.db2.gz UXMHOSHHSQWGSS-YBEGLDIGSA-N -1 0 573.694 6.370 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634890 195482556 /nfs/dbraw/zinc/48/25/56/195482556.db2.gz XRTAVJPLFZQRCM-MYKKPKGFSA-N -1 0 555.008 6.213 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408852814 195493850 /nfs/dbraw/zinc/49/38/50/195493850.db2.gz INOWFYALSPKQSA-MFCBUNOESA-N -1 0 607.084 5.197 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409231505 195507490 /nfs/dbraw/zinc/50/74/90/195507490.db2.gz JMOVTTNAXNQQGK-YDZHTSKRSA-N -1 0 674.469 5.261 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383322 195517849 /nfs/dbraw/zinc/51/78/49/195517849.db2.gz WCUUWGVURZKGOT-UXHICEINSA-N -1 0 638.300 6.505 40 0 KKABRM COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)c4ccc(Cl)cc4)o3)cc2)cc1 ZINC000001326431 551643162 /nfs/dbraw/zinc/64/31/62/551643162.db2.gz YNDORTFGKAGUKE-UHFFFAOYSA-N -1 0 516.000 5.174 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3Cl)n2)CC1 ZINC000001471108 551680453 /nfs/dbraw/zinc/68/04/53/551680453.db2.gz XYBCRZZWFWSAFH-ROUUACIJSA-N -1 0 557.876 5.252 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3Cl)n2)CC1 ZINC000001471107 551680468 /nfs/dbraw/zinc/68/04/68/551680468.db2.gz XYBCRZZWFWSAFH-QZTJIDSGSA-N -1 0 557.876 5.252 40 0 KKABRM Cc1cc(Cl)ccc1NC(=O)Nc1c(Oc2ccc(Cl)cc2)ccc(Cl)c1S(=O)(=O)[O-] ZINC000001761821 551694331 /nfs/dbraw/zinc/69/43/31/551694331.db2.gz DRXBXQAFEIOKPV-UHFFFAOYSA-N -1 0 501.775 6.638 40 0 KKABRM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002569790 552130049 /nfs/dbraw/zinc/13/00/49/552130049.db2.gz AAVDDDPGTRDTJT-SSEXGKCCSA-N -1 0 533.580 5.724 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(Cl)cc1 ZINC000003328374 552358307 /nfs/dbraw/zinc/35/83/07/552358307.db2.gz UOIFZSDOPYWTRL-UHFFFAOYSA-N -1 0 533.835 5.989 40 0 KKABRM COc1c(CC=C(C)C)c([O-])c([C@@H](CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O ZINC000004098417 552436457 /nfs/dbraw/zinc/43/64/57/552436457.db2.gz KLFWXYAHGSXKAW-QFIPXVFZSA-N -1 0 554.680 6.824 40 0 biogenic,in-vitro KKABRM CC(=O)OC1=C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](C(=O)NCc2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000004775091 552481410 /nfs/dbraw/zinc/48/14/10/552481410.db2.gz MILDEWDBNJLPTF-DGYVWVMTSA-N -1 0 603.756 5.961 40 0 KKABRM CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@H]1C ZINC000005189642 552494510 /nfs/dbraw/zinc/49/45/10/552494510.db2.gz BBMULGJBVDDDNI-MTNVMOICSA-N -1 0 590.798 5.842 40 0 KKABRM CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@H]1C ZINC000005189639 552494565 /nfs/dbraw/zinc/49/45/65/552494565.db2.gz BBMULGJBVDDDNI-FEKHKPEUSA-N -1 0 590.798 5.842 40 0 KKABRM Cc1ccc(C(=O)N/C(=C/c2cccc(Br)c2)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000006088865 552530595 /nfs/dbraw/zinc/53/05/95/552530595.db2.gz ZTUCZEGHEHNFFH-XQNSMLJCSA-N -1 0 597.516 5.424 40 0 KKABRM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)nc2c1 ZINC000006093740 552534240 /nfs/dbraw/zinc/53/42/40/552534240.db2.gz CRNKKSTULLQFNE-QLXKLKPCSA-N -1 0 529.684 5.157 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)c1C ZINC000010112061 553328624 /nfs/dbraw/zinc/32/86/24/553328624.db2.gz ATVSBSJIGAILBJ-UHFFFAOYSA-N -1 0 507.052 5.560 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1C ZINC000010112291 553328716 /nfs/dbraw/zinc/32/87/16/553328716.db2.gz UENQSZUMBIBFON-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM O=C([O-])c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2c(Br)cc(Br)cc12 ZINC000012130024 553351739 /nfs/dbraw/zinc/35/17/39/553351739.db2.gz CCDUYSNEQCKLQL-UHFFFAOYSA-N -1 0 507.565 7.038 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3cccc(F)c3)[C@@H]2C)cc1OC ZINC000012417228 553365298 /nfs/dbraw/zinc/36/52/98/553365298.db2.gz RAICGVRSUXTSJO-KNWAOAHBSA-N -1 0 500.364 6.238 40 0 KKABRM CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2cc(C(=O)c3ccccc3)ccc21 ZINC000012504466 553382349 /nfs/dbraw/zinc/38/23/49/553382349.db2.gz ZXWVCCFKIRBLDP-UHFFFAOYSA-N -1 0 521.613 6.911 40 0 in-vivo KKABRM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000012648425 553409141 /nfs/dbraw/zinc/40/91/41/553409141.db2.gz OCLBGRYISKCTOA-RBISFHTESA-N -1 0 528.605 5.417 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCSCc2c(Cl)cccc2Cl)cc1 ZINC000014153446 553503212 /nfs/dbraw/zinc/50/32/12/553503212.db2.gz AESBZKBCQNHCKK-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl ZINC000014153690 553503578 /nfs/dbraw/zinc/50/35/78/553503578.db2.gz PUADPQCAXIBPME-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000014153782 553503659 /nfs/dbraw/zinc/50/36/59/553503659.db2.gz XDWUTFFPYXEZQD-SFHVURJKSA-N -1 0 514.047 5.538 40 0 KKABRM COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)ccc1Cl ZINC000014154042 553503955 /nfs/dbraw/zinc/50/39/55/553503955.db2.gz BNZINQDLEPLVDM-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c(C)c1 ZINC000014154375 553504185 /nfs/dbraw/zinc/50/41/85/553504185.db2.gz PXGKGZYWWZMCHC-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2Cl)c1C ZINC000014155011 553504797 /nfs/dbraw/zinc/50/47/97/553504797.db2.gz KYBWLWBDSNHYCP-UHFFFAOYSA-N -1 0 518.466 5.373 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c1 ZINC000014155551 553505159 /nfs/dbraw/zinc/50/51/59/553505159.db2.gz WMDDVOWGJPEEOM-UHFFFAOYSA-N -1 0 521.038 6.589 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 ZINC000014399906 553515281 /nfs/dbraw/zinc/51/52/81/553515281.db2.gz FXYOOHZCZZZDBG-GOSISDBHSA-N -1 0 503.020 5.481 40 0 KKABRM CCCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1cc(Br)c([O-])c(Br)c1 ZINC000068606672 553593188 /nfs/dbraw/zinc/59/31/88/553593188.db2.gz SBWHABSAMZMQBR-NRFANRHFSA-N -1 0 593.312 6.196 40 0 KKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@](C)(=O)[O-] ZINC000071404864 553636085 /nfs/dbraw/zinc/63/60/85/553636085.db2.gz SYVQEFNTRPSIFD-HPXTVOQZSA-N -1 0 504.736 10.417 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c(Cl)c1 ZINC000019934712 553636280 /nfs/dbraw/zinc/63/62/80/553636280.db2.gz WUSDKKUFCPQADJ-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM COc1cc(CN(CC(=O)[O-])C(=O)OC(C)(C)C)c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC ZINC000071788054 553637451 /nfs/dbraw/zinc/63/74/51/553637451.db2.gz NBQUSEVODNERSZ-UHFFFAOYSA-N -1 0 599.749 7.610 40 0 KKABRM Cc1ccc(C(NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000071788239 553638258 /nfs/dbraw/zinc/63/82/58/553638258.db2.gz FPSOCLFFNPGXTD-LJAQVGFWSA-N -1 0 536.628 5.563 40 0 KKABRM O=C([O-])[C@H](c1ccccc1)[N@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000073633175 553653794 /nfs/dbraw/zinc/65/37/94/553653794.db2.gz GIBGVQDEBGNPBN-NDEPHWFRSA-N -1 0 505.536 7.113 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000076945482 553654460 /nfs/dbraw/zinc/65/44/60/553654460.db2.gz YACHGFWEQXFSBS-RJXCBBHPSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000020462245 553656136 /nfs/dbraw/zinc/65/61/36/553656136.db2.gz HTRIZWGXRUWICE-XMMPIXPASA-N -1 0 501.048 5.975 40 0 KKABRM CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)[O-])cc21 ZINC000077285348 553657895 /nfs/dbraw/zinc/65/78/95/553657895.db2.gz UNFJSCBMDRTLHJ-UHFFFAOYSA-N -1 0 544.556 5.856 40 0 in-vitro KKABRM CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NCc2ccc(C)cc2)C1 ZINC000020573117 553674906 /nfs/dbraw/zinc/67/49/06/553674906.db2.gz HQZPHDWOFCAGRM-HXOCAIRYSA-N -1 0 536.738 6.213 40 0 KKABRM O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)ccc21 ZINC000020766606 553697542 /nfs/dbraw/zinc/69/75/42/553697542.db2.gz YRUNJMULZGDKOL-UHFFFAOYSA-N -1 0 519.022 6.526 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1C ZINC000022522214 553744348 /nfs/dbraw/zinc/74/43/48/553744348.db2.gz CSKCUHZKAVJQSP-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(COc2ccccc2)cc1 ZINC000032116457 553864993 /nfs/dbraw/zinc/86/49/93/553864993.db2.gz XFQWGTIFEKYJJQ-UHFFFAOYSA-N -1 0 515.363 6.794 40 0 KKABRM COc1cc(OC)c([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]2C)cc1OC ZINC000098007946 554065114 /nfs/dbraw/zinc/06/51/14/554065114.db2.gz VXITZFYYXWQHSG-PHVSPZQESA-N -1 0 581.290 7.415 40 0 KKABRM COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000098008262 554067213 /nfs/dbraw/zinc/06/72/13/554067213.db2.gz VKPMDKGPVNWADC-SFHVURJKSA-N -1 0 664.781 5.913 40 0 KKABRM 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ZINC000103622438 555457012 /nfs/dbraw/zinc/45/70/12/555457012.db2.gz LNDUTAIPEYOCDF-HOFKKMOUSA-N -1 0 523.426 7.790 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656966 571384184 /nfs/dbraw/zinc/38/41/84/571384184.db2.gz TZXYWOXNJAOJKZ-YXDQGSNCSA-N -1 0 579.903 5.449 40 0 KKABRM O=c1/c(=C\c2cc(Br)cc(Cl)c2[O-])sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104659172 571384784 /nfs/dbraw/zinc/38/47/84/571384784.db2.gz GIIOOWNXFQTIPT-LYRGBEMXSA-N -1 0 549.877 5.440 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)sc2=N1 ZINC000104676648 571385102 /nfs/dbraw/zinc/38/51/02/571385102.db2.gz NKUVNTOVKJJFFL-LAUBZIAYSA-N -1 0 584.694 5.660 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N1 ZINC000104676744 571385187 /nfs/dbraw/zinc/38/51/87/571385187.db2.gz VREBYXSLJPCPAB-MFUBYVTQSA-N -1 0 559.515 5.714 40 0 KKABRM 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Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000408549387 572232064 /nfs/dbraw/zinc/23/20/64/572232064.db2.gz YRZAJCGDOWYWPE-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccccc1 ZINC000408561669 572248437 /nfs/dbraw/zinc/24/84/37/572248437.db2.gz UXMMDIBLIYBRDL-UHFFFAOYSA-N -1 0 523.010 6.584 40 0 KKABRM CCOc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1Cl ZINC000408564439 572250327 /nfs/dbraw/zinc/25/03/27/572250327.db2.gz CWQDIKHGNXRNJW-UHFFFAOYSA-N -1 0 539.028 5.406 40 0 KKABRM COc1cccc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccc(Cl)cc1Cl ZINC000408565500 572252749 /nfs/dbraw/zinc/25/27/49/572252749.db2.gz LAFMPRWLDKOCMU-UHFFFAOYSA-N -1 0 559.446 5.669 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1F ZINC000408567184 572254261 /nfs/dbraw/zinc/25/42/61/572254261.db2.gz QDZPZBSAXXVWRG-UHFFFAOYSA-N -1 0 542.991 5.155 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1)N1CCCCCC1 ZINC000408596075 572270718 /nfs/dbraw/zinc/27/07/18/572270718.db2.gz RDHHZWPZYAWMIF-UHFFFAOYSA-N -1 0 500.020 6.341 40 0 KKABRM COc1cc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)c(OC)cc1Cl ZINC000408596179 572270746 /nfs/dbraw/zinc/27/07/46/572270746.db2.gz RLIDNHMHEHJIKS-UHFFFAOYSA-N -1 0 511.383 5.072 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c1)CCC2 ZINC000408605447 572274430 /nfs/dbraw/zinc/27/44/30/572274430.db2.gz IWCANMGOTVWTGQ-UHFFFAOYSA-N -1 0 533.071 5.737 40 0 KKABRM Cc1cc(Br)ccc1NCc1cc(Br)cc(Br)c1OCC(=O)[O-] ZINC000408607248 572275032 /nfs/dbraw/zinc/27/50/32/572275032.db2.gz JHQYIVMBCVKPPC-UHFFFAOYSA-N -1 0 508.004 5.358 40 0 KKABRM Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2CNc2cccc(C(=O)[O-])c2)c1 ZINC000408608414 572275514 /nfs/dbraw/zinc/27/55/14/572275514.db2.gz LMKGGYNNBBPPII-UHFFFAOYSA-N -1 0 548.231 5.848 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Cl ZINC000408608637 572275614 /nfs/dbraw/zinc/27/56/14/572275614.db2.gz OIUBMVLNQSGQQS-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)c(C)c1 ZINC000408609708 572275851 /nfs/dbraw/zinc/27/58/51/572275851.db2.gz QDRGZNYWEAZMPY-UHFFFAOYSA-N -1 0 549.052 5.335 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408611062 572276441 /nfs/dbraw/zinc/27/64/41/572276441.db2.gz PXIPGMNAUONPCO-UHFFFAOYSA-N -1 0 594.833 5.980 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2Cl)c1C ZINC000408615306 572278228 /nfs/dbraw/zinc/27/82/28/572278228.db2.gz OPWUUHSQFVRBLT-UHFFFAOYSA-N -1 0 549.136 7.478 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000408616039 572278629 /nfs/dbraw/zinc/27/86/29/572278629.db2.gz VBCRGZKKLCPAKN-UHFFFAOYSA-N -1 0 573.671 5.038 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2C)c1 ZINC000408622264 572282009 /nfs/dbraw/zinc/28/20/09/572282009.db2.gz VLKHVXVXPWDVAH-UHFFFAOYSA-N -1 0 505.640 5.373 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)c(C)c1 ZINC000408623738 572282840 /nfs/dbraw/zinc/28/28/40/572282840.db2.gz SRMBIECDGKKJDY-UHFFFAOYSA-N -1 0 514.047 5.538 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1OC ZINC000408629507 572285099 /nfs/dbraw/zinc/28/50/99/572285099.db2.gz CKIYJNWOIXSGHA-UHFFFAOYSA-N -1 0 622.143 6.000 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)cc1 ZINC000408630016 572285624 /nfs/dbraw/zinc/28/56/24/572285624.db2.gz MGPUIIWSGQKANB-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)c1C ZINC000408630091 572285796 /nfs/dbraw/zinc/28/57/96/572285796.db2.gz NNQJFCCFZNUZOY-UHFFFAOYSA-N -1 0 549.052 5.335 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])o1 ZINC000408630520 572286264 /nfs/dbraw/zinc/28/62/64/572286264.db2.gz AXUOKXQRBYVAOI-YVLHZVERSA-N -1 0 556.353 5.181 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)ccc2OC(C)C)C(=O)[O-])n[nH]1 ZINC000408630553 572286304 /nfs/dbraw/zinc/28/63/04/572286304.db2.gz BOQIDCZXOXQXNJ-GIJQJNRQSA-N -1 0 524.824 5.901 40 0 KKABRM CCc1nc(SC(=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408630806 572286536 /nfs/dbraw/zinc/28/65/36/572286536.db2.gz CUVCENUEDVKJFY-BKUYFWCQSA-N -1 0 510.413 6.080 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630824 572286568 /nfs/dbraw/zinc/28/65/68/572286568.db2.gz BJMNJHADQOQYBE-MWLSYYOVSA-N -1 0 567.667 6.932 40 0 KKABRM CCOC(=O)Cn1c(C)c(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])c2ccccc21 ZINC000408630783 572286638 /nfs/dbraw/zinc/28/66/38/572286638.db2.gz COTNFRGLKRSRQJ-MTJSOVHGSA-N -1 0 527.002 5.178 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c1)CCC2 ZINC000408630911 572286707 /nfs/dbraw/zinc/28/67/07/572286707.db2.gz XWPRDGOTWFONMU-UHFFFAOYSA-N -1 0 519.044 5.428 40 0 KKABRM CCc1nc(SC(=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630838 572286748 /nfs/dbraw/zinc/28/67/48/572286748.db2.gz DCEYZLIRPFAQLN-YVLHZVERSA-N -1 0 524.824 5.588 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])o1 ZINC000408631211 572287138 /nfs/dbraw/zinc/28/71/38/572287138.db2.gz GFQFVKQISQZTAF-SXGWCWSVSA-N -1 0 634.233 5.638 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(N4CCCCC4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631305 572287266 /nfs/dbraw/zinc/28/72/66/572287266.db2.gz DGNADITYIWCRQA-PDGQHHTCSA-N -1 0 535.420 5.053 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4c(C)cc(C)cc4C)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631276 572287288 /nfs/dbraw/zinc/28/72/88/572287288.db2.gz CYKPQYIVVFDFRR-PPDIBHTLSA-N -1 0 561.660 6.220 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)[O-])n[nH]1 ZINC000408631327 572287442 /nfs/dbraw/zinc/28/74/42/572287442.db2.gz HPKXLGKHQYSPLC-JJFYIABZSA-N -1 0 562.862 7.237 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])n[nH]1 ZINC000408631524 572287541 /nfs/dbraw/zinc/28/75/41/572287541.db2.gz JZAJIUPLWAIWTR-JJFYIABZSA-N -1 0 546.407 6.723 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631527 572287690 /nfs/dbraw/zinc/28/76/90/572287690.db2.gz FISMDJWGUSQJRW-ROTLSHHCSA-N -1 0 630.948 7.195 40 0 KKABRM O=C([O-])/C(=C/c1cccn1-c1ccc(Br)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631695 572287908 /nfs/dbraw/zinc/28/79/08/572287908.db2.gz ANIUDDSWHPNXKK-PDGQHHTCSA-N -1 0 502.777 6.161 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631761 572288002 /nfs/dbraw/zinc/28/80/02/572288002.db2.gz GFEZEYOLBPISIR-HAHDFKILSA-N -1 0 570.896 7.178 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000408631970 572288326 /nfs/dbraw/zinc/28/83/26/572288326.db2.gz BVRZLOZBULCXSU-MTJSOVHGSA-N -1 0 593.826 6.891 40 0 KKABRM O=C([O-])/C(=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc21)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632031 572288330 /nfs/dbraw/zinc/28/83/30/572288330.db2.gz CRMSUSVEWYWSIP-MYYYXRDXSA-N -1 0 593.886 8.103 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632182 572288493 /nfs/dbraw/zinc/28/84/93/572288493.db2.gz HVFJDTWRLOXKRX-MRUKODCESA-N -1 0 695.419 7.857 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[O-])n[nH]1 ZINC000408632239 572288555 /nfs/dbraw/zinc/28/85/55/572288555.db2.gz PEXXMDAZWZCISB-ODLFYWEKSA-N -1 0 521.904 6.630 40 0 KKABRM O=C([O-])C(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632350 572288677 /nfs/dbraw/zinc/28/86/77/572288677.db2.gz DSBBZWJRYPYEFK-QRVIBDJDSA-N -1 0 521.429 6.999 40 0 KKABRM O=C([O-])C(=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632402 572288703 /nfs/dbraw/zinc/28/87/03/572288703.db2.gz FOOZZTYITGBGSD-ANYBSYGZSA-N -1 0 575.093 8.468 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632489 572288828 /nfs/dbraw/zinc/28/88/28/572288828.db2.gz JFBFVFPZTBTSBN-WGARJPEWSA-N -1 0 547.633 5.788 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc(Cl)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408632571 572288934 /nfs/dbraw/zinc/28/89/34/572288934.db2.gz JRBXQNKYUCETPD-QRVIBDJDSA-N -1 0 523.998 5.939 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])o1 ZINC000408632580 572288984 /nfs/dbraw/zinc/28/89/84/572288984.db2.gz JROYWMQMVIBVJV-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632591 572288991 /nfs/dbraw/zinc/28/89/91/572288991.db2.gz JTCABIFJNLPKOM-FMCGGJTJSA-N -1 0 558.443 6.593 40 0 KKABRM CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)[O-] ZINC000408632714 572289091 /nfs/dbraw/zinc/28/90/91/572289091.db2.gz JTRJCEVTAAGUNB-GRSHGNNSSA-N -1 0 613.328 6.124 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(Br)o2)C(=O)[O-])n[nH]1 ZINC000408632772 572289315 /nfs/dbraw/zinc/28/93/15/572289315.db2.gz SIFYQARVBZXRSF-SDQBBNPISA-N -1 0 535.601 5.470 40 0 KKABRM Cc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc2n1Cc1ccccc1 ZINC000408632921 572289394 /nfs/dbraw/zinc/28/93/94/572289394.db2.gz HOZZOUOTOLNMQS-IWIPYMOSSA-N -1 0 501.995 6.919 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])o1 ZINC000408632864 572289431 /nfs/dbraw/zinc/28/94/31/572289431.db2.gz KTSMMZWNYMOVTF-CFRMEGHHSA-N -1 0 561.019 6.210 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632875 572289438 /nfs/dbraw/zinc/28/94/38/572289438.db2.gz KVBIVKRABRQDRO-HAHDFKILSA-N -1 0 570.896 7.178 40 0 KKABRM CCOC(=O)COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1OCC ZINC000408632871 572289460 /nfs/dbraw/zinc/28/94/60/572289460.db2.gz KURTYNOKXXDLNB-STZFKDTASA-N -1 0 532.018 5.177 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(C)cc4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408632857 572289462 /nfs/dbraw/zinc/28/94/62/572289462.db2.gz KSPFSBYQIFDONR-MSXFZWOLSA-N -1 0 503.580 5.594 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)cc(Br)c2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632964 572289572 /nfs/dbraw/zinc/28/95/72/572289572.db2.gz IDRNTNHAEKKZRG-SXGWCWSVSA-N -1 0 573.694 6.370 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[nH]1 ZINC000408633044 572289671 /nfs/dbraw/zinc/28/96/71/572289671.db2.gz VJTAPRVFDKEMKQ-AFPJDJCSSA-N -1 0 597.307 7.891 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633063 572289674 /nfs/dbraw/zinc/28/96/74/572289674.db2.gz VOPQIWYFLSOSCN-YVLHZVERSA-N -1 0 571.824 5.431 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408633057 572289683 /nfs/dbraw/zinc/28/96/83/572289683.db2.gz LFFXLWILLLGUTF-QQXSKIMKSA-N -1 0 526.618 6.018 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633058 572289743 /nfs/dbraw/zinc/28/97/43/572289743.db2.gz VNSZWWDPTBZRIP-UNOMPAQXSA-N -1 0 504.406 5.325 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408633118 572289837 /nfs/dbraw/zinc/28/98/37/572289837.db2.gz VZONBCUWUUZSJW-IDUWFGFVSA-N -1 0 546.226 6.253 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633346 572290041 /nfs/dbraw/zinc/29/00/41/572290041.db2.gz JZVREQRERXWJIW-QRVIBDJDSA-N -1 0 560.890 7.722 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc(Br)c1OC ZINC000408633492 572290188 /nfs/dbraw/zinc/29/01/88/572290188.db2.gz NITIWRFFRNQZKU-PDGQHHTCSA-N -1 0 538.851 6.006 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408633465 572290229 /nfs/dbraw/zinc/29/02/29/572290229.db2.gz 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C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)N(CCCC(=O)[O-])Cc3ccc(Cl)cc3)ccc1O[C@@]2(C)Cc1ccccc1 ZINC000585263202 1070988223 /nfs/dbraw/zinc/98/82/23/1070988223.db2.gz KXFZXCBEPXSUQJ-IMDDOFJFSA-N -1 0 562.106 7.097 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266392 1070990496 /nfs/dbraw/zinc/99/04/96/1070990496.db2.gz YHNXUACPHXDIPD-AREMUKBSSA-N -1 0 546.820 5.905 40 0 KKABRM C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266385 1070990525 /nfs/dbraw/zinc/99/05/25/1070990525.db2.gz VWEHUVKMEDIJOA-SANMLTNESA-N -1 0 535.921 6.161 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585266403 1070990596 /nfs/dbraw/zinc/99/05/96/1070990596.db2.gz AEHWQWDDZUCUSY-WJOKGBTCSA-N -1 0 554.514 7.344 40 0 KKABRM O=C([O-])CN(CCOc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585266424 1070991159 /nfs/dbraw/zinc/99/11/59/1070991159.db2.gz 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1070996358 /nfs/dbraw/zinc/99/63/58/1070996358.db2.gz NURNFGFUDWYSQT-UHFFFAOYSA-N -1 0 511.618 7.301 40 0 KKABRM COc1cc(CCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)[O-])cc(OC)c1OC ZINC000585265712 1070996414 /nfs/dbraw/zinc/99/64/14/1070996414.db2.gz YYLCHUUPHUJPPP-UHFFFAOYSA-N -1 0 528.443 6.219 40 0 KKABRM CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@H]2O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)[O-])C[C@@H]21 ZINC000585265054 1070998774 /nfs/dbraw/zinc/99/87/74/1070998774.db2.gz SQWAPSQDELHOHQ-LTMODKEVSA-N -1 0 508.998 6.316 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266291 1071003494 /nfs/dbraw/zinc/00/34/94/1071003494.db2.gz HAUOHBALTSNBBJ-SANMLTNESA-N -1 0 517.931 6.022 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 ZINC000585266922 1070999539 /nfs/dbraw/zinc/99/95/39/1070999539.db2.gz CCBPGHFXBSFUBR-DHUJRADRSA-N -1 0 541.732 7.236 40 0 KKABRM Cc1cc(OCCCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)[O-])cc(C)c1Cl 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CC(C)Cc1cc(-c2ccccc2OCc2ccccc2)ccc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000585266842 1071000828 /nfs/dbraw/zinc/00/08/28/1071000828.db2.gz RSGXREXBESCPLM-UHFFFAOYSA-N -1 0 534.077 6.903 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)c(C)c1 ZINC000585266879 1071001188 /nfs/dbraw/zinc/00/11/88/1071001188.db2.gz SKNKPMFVDMEHAC-XIFFEERXSA-N -1 0 718.276 5.230 40 0 KKABRM O=C([O-])CCN(CCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1c(Cl)cccc1Cl ZINC000585266454 1071002018 /nfs/dbraw/zinc/00/20/18/1071002018.db2.gz CCTOQBDUTXXMLB-UHFFFAOYSA-N -1 0 631.604 6.993 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266732 1071002151 /nfs/dbraw/zinc/00/21/51/1071002151.db2.gz GMFTWBJTRKIHPZ-HHHXNRCGSA-N -1 0 560.847 6.295 40 0 KKABRM CC(C)CN(CC(=O)[O-])C(=O)c1cnc(N2CCC[C@@H]2Cc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585266470 1071002369 /nfs/dbraw/zinc/00/23/69/1071002369.db2.gz CXZSXKLBIKONHS-RUZDIDTESA-N -1 0 535.088 5.310 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2Cl)O3)cc1 ZINC000585266545 1071003236 /nfs/dbraw/zinc/00/32/36/1071003236.db2.gz DXQSPLNSLZKZNN-SSEXGKCCSA-N -1 0 506.042 6.301 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585266317 1071003953 /nfs/dbraw/zinc/00/39/53/1071003953.db2.gz NIXAKWCDYJWCBI-AREMUKBSSA-N -1 0 518.824 6.310 40 0 KKABRM CCc1ccc(CCc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccccc4OC)CC3)ncc2C(=O)[O-])cc1 ZINC000585266086 1071004298 /nfs/dbraw/zinc/00/42/98/1071004298.db2.gz HPSSKZMJLXVGDE-UHFFFAOYSA-N -1 0 592.740 5.677 40 0 KKABRM CCCc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4)ccc3O2)cc1 ZINC000585267401 1071009108 /nfs/dbraw/zinc/00/91/08/1071009108.db2.gz MKNQOTIBTYWEPM-PMERELPUSA-N -1 0 506.042 6.346 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(F)c4)ccc3O2)cc1 ZINC000585267790 1071005510 /nfs/dbraw/zinc/00/55/10/1071005510.db2.gz RHYAEFQKYQAMTD-WJOKGBTCSA-N 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COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n21 ZINC000408958094 1071442549 /nfs/dbraw/zinc/44/25/49/1071442549.db2.gz VBVBLHMZHGPEKP-YMAYPHAPSA-N -1 0 701.231 5.189 40 0 KKABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1 ZINC000408972577 1071449785 /nfs/dbraw/zinc/44/97/85/1071449785.db2.gz PBNXFYMWZPBTBK-UHFFFAOYSA-N -1 0 523.825 6.740 40 0 KKABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967485 1071467126 /nfs/dbraw/zinc/46/71/26/1071467126.db2.gz SHDKHMGVUFXLTB-FBHDLOMBSA-N -1 0 527.360 5.372 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4[O-])c(=O)n32)c(OC)c1 ZINC000408976035 1071473280 /nfs/dbraw/zinc/47/32/80/1071473280.db2.gz DSRQEJAHGFPJQO-VPVLBGOXSA-N -1 0 685.394 5.122 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(C)c4)S(C)(=O)=O)cc3)cc2)c1 ZINC000408711444 1071492429 /nfs/dbraw/zinc/49/24/29/1071492429.db2.gz XQRWGZIACBVQLI-UHFFFAOYSA-N -1 0 609.726 5.032 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)cc2)c1 ZINC000408711191 1071501189 /nfs/dbraw/zinc/50/11/89/1071501189.db2.gz GGRLRPOELDPGMA-UHFFFAOYSA-N -1 0 630.144 5.377 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408729996 1071588642 /nfs/dbraw/zinc/58/86/42/1071588642.db2.gz MOUNIBRTFHANRQ-VVOOWDFBSA-N -1 0 817.237 5.736 40 0 KKABRM CC(C)Oc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000408987516 1071611369 /nfs/dbraw/zinc/61/13/69/1071611369.db2.gz QIWIFAKEMTTZLL-UHFFFAOYSA-N -1 0 521.620 5.765 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000408756672 1071637704 /nfs/dbraw/zinc/63/77/04/1071637704.db2.gz SDQNDCUCXZYPJM-VNSJDZJPSA-N -1 0 640.353 5.166 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408755551 1071643645 /nfs/dbraw/zinc/64/36/45/1071643645.db2.gz VOHUEWGKWYGZQA-SCRHHBKZSA-N -1 0 700.405 5.183 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)OCC(=O)c1ccc(F)cc1)OCc1ccccc1 ZINC000409000122 1071651061 /nfs/dbraw/zinc/65/10/61/1071651061.db2.gz DTNOCWQQZWEPCH-OAQYLSRUSA-N -1 0 703.242 5.004 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000409016345 1071668332 /nfs/dbraw/zinc/66/83/32/1071668332.db2.gz HGUKBKPLFBTSGZ-FWESEHMYSA-N -1 0 778.646 5.888 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)cc1Cl ZINC000408750790 1071673789 /nfs/dbraw/zinc/67/37/89/1071673789.db2.gz RTCUXXFAKOQBMV-UHFFFAOYSA-N -1 0 512.012 5.939 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408750446 1071675532 /nfs/dbraw/zinc/67/55/32/1071675532.db2.gz NASCANCLYFNJNX-GOTSBHOMSA-N -1 0 536.719 7.149 40 0 KKABRM O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCC4)cc3s2)cc1 ZINC000408750509 1071676027 /nfs/dbraw/zinc/67/60/27/1071676027.db2.gz OCOMKYBCQWYNJM-UHFFFAOYSA-N -1 0 517.632 5.775 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750485 1071676096 /nfs/dbraw/zinc/67/60/96/1071676096.db2.gz NTQIJZSZIWIROM-RBUKOAKNSA-N -1 0 511.669 5.980 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408749886 1071680989 /nfs/dbraw/zinc/68/09/89/1071680989.db2.gz JURTZZHYPQPTON-HOTGVXAUSA-N -1 0 518.060 5.818 40 0 KKABRM O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)NCc4ccccc4)cc3s2)cc1 ZINC000408749926 1071681671 /nfs/dbraw/zinc/68/16/71/1071681671.db2.gz VCILNTQJCLVDND-UHFFFAOYSA-N -1 0 553.665 6.469 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(Br)cc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000408758116 1071708340 /nfs/dbraw/zinc/70/83/40/1071708340.db2.gz VOAYDGIEVKFHKO-VPHSIRQSSA-N -1 0 643.946 6.693 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409024949 1071710437 /nfs/dbraw/zinc/71/04/37/1071710437.db2.gz ZWOJNCAXBDMXIJ-YRSDHNRQSA-N -1 0 819.468 5.460 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409024090 1071713208 /nfs/dbraw/zinc/71/32/08/1071713208.db2.gz UUDBLLVKLBVBBX-IMUCPKNRSA-N -1 0 792.051 6.418 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409023851 1071714451 /nfs/dbraw/zinc/71/44/51/1071714451.db2.gz KKQICEDMBKQVHI-ZJTZAHLKSA-N -1 0 759.018 5.731 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000409022390 1071719809 /nfs/dbraw/zinc/71/98/09/1071719809.db2.gz MUPIWCWHZUVZDW-BHFPBWTASA-N -1 0 849.494 5.468 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409021880 1071720953 /nfs/dbraw/zinc/72/09/53/1071720953.db2.gz CZCKQKMBGGZWJU-JBVGNYNVSA-N -1 0 818.686 6.631 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000408776352 1071750491 /nfs/dbraw/zinc/75/04/91/1071750491.db2.gz ZGTBCPRYVXQMAM-GIMLTKEVSA-N -1 0 525.026 5.788 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408774102 1071762900 /nfs/dbraw/zinc/76/29/00/1071762900.db2.gz ARJIGTIIPQMZGE-WNOSOOIWSA-N -1 0 658.343 5.305 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)sc2=N1 ZINC000409032482 1071778560 /nfs/dbraw/zinc/77/85/60/1071778560.db2.gz JRAGGIOBMKXGAL-QTUJNPFGSA-N -1 0 639.941 5.011 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408767966 1071803971 /nfs/dbraw/zinc/80/39/71/1071803971.db2.gz AVTYJHQIRULVSZ-GCPBHNERSA-N -1 0 665.347 6.493 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408767969 1071804576 /nfs/dbraw/zinc/80/45/76/1071804576.db2.gz AVTYJHQIRULVSZ-UMMPJKARSA-N -1 0 665.347 6.493 40 0 KKABRM Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409028442 1071812370 /nfs/dbraw/zinc/81/23/70/1071812370.db2.gz MNCQTKSPBCWEFF-UHFFFAOYSA-N -1 0 505.832 5.557 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c(I)c3)sc2=N1 ZINC000409038099 1071817512 /nfs/dbraw/zinc/81/75/12/1071817512.db2.gz URYMCYLEHBIXQG-WYWXSHKMSA-N -1 0 717.807 5.313 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c(I)c3)sc2=N1 ZINC000409038096 1071817547 /nfs/dbraw/zinc/81/75/47/1071817547.db2.gz URYMCYLEHBIXQG-JGZDWKDESA-N -1 0 717.807 5.313 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(OC)c(OCc4ccc(C(=O)[O-])cc4)cc3Br)S2)cc1 ZINC000408779550 1071829390 /nfs/dbraw/zinc/82/93/90/1071829390.db2.gz YHNICMOHDCCBLW-NRBGUCFGSA-N -1 0 569.477 5.897 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409044173 1071850226 /nfs/dbraw/zinc/85/02/26/1071850226.db2.gz OFPVLVSFBXQLMS-OCDQFKQQSA-N -1 0 721.626 5.634 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)sc2=N1 ZINC000409039925 1071893626 /nfs/dbraw/zinc/89/36/26/1071893626.db2.gz XQPLSRXCUNBXEX-LCQSEVKBSA-N -1 0 621.111 5.507 40 0 KKABRM CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409058009 1071990177 /nfs/dbraw/zinc/99/01/77/1071990177.db2.gz RGMYWNKUWHERLG-FMCGGJTJSA-N -1 0 659.942 5.926 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409065200 1072010540 /nfs/dbraw/zinc/01/05/40/1072010540.db2.gz DZSALSCKJYTPCX-CFRMEGHHSA-N -1 0 584.444 6.375 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Cl)cc1 ZINC000409076068 1072055332 /nfs/dbraw/zinc/05/53/32/1072055332.db2.gz XJFFROYHEHTAOM-SRZZPIQSSA-N -1 0 515.324 5.503 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409080941 1072119649 /nfs/dbraw/zinc/11/96/49/1072119649.db2.gz OQBZBRSNWVQRPU-INJWXVQMSA-N -1 0 681.561 5.235 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])cc5C)o4)c(=O)n32)cc1 ZINC000409078300 1072147750 /nfs/dbraw/zinc/14/77/50/1072147750.db2.gz HVGVSEPVDWDTKS-JLHDDXNDSA-N -1 0 605.672 5.149 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000409081268 1072223970 /nfs/dbraw/zinc/22/39/70/1072223970.db2.gz NJNLIWUQGBWYDK-HRIDGTDGSA-N -1 0 626.090 5.494 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000409081273 1072224001 /nfs/dbraw/zinc/22/40/01/1072224001.db2.gz NJNLIWUQGBWYDK-NULZLWRNSA-N -1 0 626.090 5.494 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409095824 1072238473 /nfs/dbraw/zinc/23/84/73/1072238473.db2.gz ILZJXYMRLZPYFZ-DFXMODJXSA-N -1 0 635.742 5.532 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccc(Cl)cc3)sc2c1 ZINC000409335301 1072339374 /nfs/dbraw/zinc/33/93/74/1072339374.db2.gz LLVYOPCDSOAVIO-UHFFFAOYSA-N -1 0 542.038 5.188 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409105494 1072348970 /nfs/dbraw/zinc/34/89/70/1072348970.db2.gz KNQZVAMXECCJSB-URFJJRPFSA-N -1 0 621.715 5.224 40 0 KKABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1ccccc1Br ZINC000409329053 1072387654 /nfs/dbraw/zinc/38/76/54/1072387654.db2.gz CEZNKMGSHWWPAN-AUWJEWJLSA-N -1 0 502.173 5.137 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1 ZINC000409108935 1072404157 /nfs/dbraw/zinc/40/41/57/1072404157.db2.gz YXFQYBKJGZAIOC-BUVRLJJBSA-N -1 0 532.574 5.038 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409124581 1072466459 /nfs/dbraw/zinc/46/64/59/1072466459.db2.gz JTPPULZUYYWWBP-LFVJCYFKSA-N -1 0 582.472 6.404 40 0 KKABRM O=C1S/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)N1CCCc1ccccc1 ZINC000409133892 1072496136 /nfs/dbraw/zinc/49/61/36/1072496136.db2.gz NSXQQZLFLPZAIO-LFIBNONCSA-N -1 0 544.208 5.428 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409131759 1072507256 /nfs/dbraw/zinc/50/72/56/1072507256.db2.gz JSJLWNHOIQDOOA-CAOOACKPSA-N -1 0 516.786 5.745 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O ZINC000409130220 1072515909 /nfs/dbraw/zinc/51/59/09/1072515909.db2.gz KTXKWXKCGMBSKT-FRKPEAEDSA-N -1 0 517.184 5.456 40 0 KKABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl ZINC000409353585 1072520289 /nfs/dbraw/zinc/52/02/89/1072520289.db2.gz NVDQXWSLBWRYBU-FQEVSTJZSA-N -1 0 564.495 5.551 40 0 KKABRM Cc1cccc(COc2c(Br)cc(/C=C3/SC(=O)N(CC(=O)[O-])C3=O)cc2Br)c1 ZINC000409128165 1072527129 /nfs/dbraw/zinc/52/71/29/1072527129.db2.gz DDVDOPGCJPUICH-LZYBPNLTSA-N -1 0 541.217 5.220 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409144859 1072532387 /nfs/dbraw/zinc/53/23/87/1072532387.db2.gz GXPXMUXIUNCFSK-LPYMAVHISA-N -1 0 516.015 6.242 40 0 KKABRM CCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409376216 1072630671 /nfs/dbraw/zinc/63/06/71/1072630671.db2.gz WAPBWRQBONPIJM-YADHBBJMSA-N -1 0 613.463 5.597 40 0 KKABRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000409369314 1072659287 /nfs/dbraw/zinc/65/92/87/1072659287.db2.gz AVESDRHBMPILAO-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378801 1072672722 /nfs/dbraw/zinc/67/27/22/1072672722.db2.gz RRWLHQSFWLKBFE-RTWAWAEBSA-N -1 0 583.437 5.507 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Cl)c1 ZINC000409378818 1072673080 /nfs/dbraw/zinc/67/30/80/1072673080.db2.gz SAHNZYOGHADAMA-PMACEKPBSA-N -1 0 603.855 5.852 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(Br)cc2Cl)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000409378928 1072674135 /nfs/dbraw/zinc/67/41/35/1072674135.db2.gz SJTGXZNCDGPUOU-YADHBBJMSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409386457 1072686660 /nfs/dbraw/zinc/68/66/60/1072686660.db2.gz LRRDQUMUQLLKAW-UXHICEINSA-N -1 0 570.303 5.487 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384493 1072697443 /nfs/dbraw/zinc/69/74/43/1072697443.db2.gz CQJBCLOEDWYYAH-MTJSOVHGSA-N -1 0 553.637 5.547 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl ZINC000409382819 1072705622 /nfs/dbraw/zinc/70/56/22/1072705622.db2.gz PDCTUPAYDYQKSX-VQTJNVASSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409382354 1072707402 /nfs/dbraw/zinc/70/74/02/1072707402.db2.gz KKMZIAQEIQGFLT-WOJBJXKFSA-N -1 0 571.196 5.775 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409381482 1072711246 /nfs/dbraw/zinc/71/12/46/1072711246.db2.gz UPFLIHMNMJIOED-QFEZKATASA-N -1 0 593.057 5.247 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(I)cc1 ZINC000409380009 1072719590 /nfs/dbraw/zinc/71/95/90/1072719590.db2.gz FSFMDSVQYXBWJO-UXHICEINSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 ZINC000409379685 1072721389 /nfs/dbraw/zinc/72/13/89/1072721389.db2.gz ZNCBSJUAALWDJL-PMACEKPBSA-N -1 0 536.751 5.121 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)cc2)c1 ZINC000409172789 1072730694 /nfs/dbraw/zinc/73/06/94/1072730694.db2.gz LJSROHSUCLUEND-UHFFFAOYSA-N -1 0 609.726 5.032 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409388249 1072739424 /nfs/dbraw/zinc/73/94/24/1072739424.db2.gz VESVNXWIQDGBSB-PMACEKPBSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 ZINC000409388274 1072739464 /nfs/dbraw/zinc/73/94/64/1072739464.db2.gz VFYNINXLCQCDDH-VQTJNVASSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000409387785 1072742403 /nfs/dbraw/zinc/74/24/03/1072742403.db2.gz QOQJRYCNXRKFBM-WOJBJXKFSA-N -1 0 536.751 5.121 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000409170742 1072743301 /nfs/dbraw/zinc/74/33/01/1072743301.db2.gz XOCAYJZEBLHCBW-GOQPZEPVSA-N -1 0 664.736 5.691 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000409411691 1072793963 /nfs/dbraw/zinc/79/39/63/1072793963.db2.gz ZIQMUKIVENSXFA-UHFFFAOYSA-N -1 0 548.064 5.674 40 0 KKABRM Cc1cc(I)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411597 1072794862 /nfs/dbraw/zinc/79/48/62/1072794862.db2.gz XRVKPFPAGSDNCZ-UHFFFAOYSA-N -1 0 526.783 5.306 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c1 ZINC000409411234 1072796833 /nfs/dbraw/zinc/79/68/33/1072796833.db2.gz VBVDIGHVSGUKBX-UHFFFAOYSA-N -1 0 540.085 6.072 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000409410815 1072800786 /nfs/dbraw/zinc/80/07/86/1072800786.db2.gz QKVYOFWPVFOBBG-UHFFFAOYSA-N -1 0 514.047 5.540 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)cc1 ZINC000409410351 1072804542 /nfs/dbraw/zinc/80/45/42/1072804542.db2.gz VOSRFEGGLVPUQP-UHFFFAOYSA-N -1 0 534.037 5.632 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c(OC)c1 ZINC000409409548 1072809738 /nfs/dbraw/zinc/80/97/38/1072809738.db2.gz HVVPDUBOKFMHNY-UHFFFAOYSA-N -1 0 609.726 5.483 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2C)c1 ZINC000409409445 1072811446 /nfs/dbraw/zinc/81/14/46/1072811446.db2.gz OZVSTEXVFSGXJH-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c1)CCCC2 ZINC000409409000 1072813728 /nfs/dbraw/zinc/81/37/28/1072813728.db2.gz FQUOJODWUZKALR-UHFFFAOYSA-N -1 0 505.017 5.120 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2C)c1C ZINC000409408672 1072814914 /nfs/dbraw/zinc/81/49/14/1072814914.db2.gz DIVUOFFZPOCFHB-UHFFFAOYSA-N -1 0 628.570 6.228 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409408390 1072816936 /nfs/dbraw/zinc/81/69/36/1072816936.db2.gz CGCADWFKDJSIKX-UHFFFAOYSA-N -1 0 662.189 7.076 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2C)c1C ZINC000409407868 1072818519 /nfs/dbraw/zinc/81/85/19/1072818519.db2.gz ALSMMWNCWPBBOY-UHFFFAOYSA-N -1 0 527.646 5.595 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1Cl ZINC000409407975 1072819035 /nfs/dbraw/zinc/81/90/35/1072819035.db2.gz BGFSJFHXAXFHLC-UHFFFAOYSA-N -1 0 504.439 5.065 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c(C)c1 ZINC000409407984 1072819118 /nfs/dbraw/zinc/81/91/18/1072819118.db2.gz BILUKMAWZCSIJV-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)cc1C ZINC000409407680 1072820964 /nfs/dbraw/zinc/82/09/64/1072820964.db2.gz GPOFRYRKYMXGSW-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM O=C([O-])COc1c(I)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000409192387 1072825833 /nfs/dbraw/zinc/82/58/33/1072825833.db2.gz BZZZNEDXZFEGFJ-VGOFMYFVSA-N -1 0 641.608 5.254 40 0 KKABRM CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000644163882 1072832789 /nfs/dbraw/zinc/83/27/89/1072832789.db2.gz LZZSZMJTHYOSLN-PAMZCKLESA-N -1 0 711.048 5.638 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409191889 1072860129 /nfs/dbraw/zinc/86/01/29/1072860129.db2.gz PQPVLZFMVHSPEV-LPYMAVHISA-N -1 0 588.863 7.019 40 0 KKABRM O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000409190190 1072870839 /nfs/dbraw/zinc/87/08/39/1072870839.db2.gz MJIXBXADHIJLDR-VGOFMYFVSA-N -1 0 503.157 5.460 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409202705 1072913077 /nfs/dbraw/zinc/91/30/77/1072913077.db2.gz TXRJERJBRVEBLM-SRZZPIQSSA-N -1 0 574.836 6.629 40 0 KKABRM Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409220961 1073000925 /nfs/dbraw/zinc/00/09/25/1073000925.db2.gz ILOMJWUGKLNEJK-LPYMAVHISA-N -1 0 521.367 5.128 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O)Nc1ccc(F)c(Cl)c1 ZINC000409220335 1073005430 /nfs/dbraw/zinc/00/54/30/1073005430.db2.gz XCROLJSHWYNEBB-LHHJGKSTSA-N -1 0 658.614 5.069 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1 ZINC000409218049 1073013494 /nfs/dbraw/zinc/01/34/94/1073013494.db2.gz CKJGQPAGRILECS-JMIUGGIZSA-N -1 0 514.918 5.421 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000409234593 1073048615 /nfs/dbraw/zinc/04/86/15/1073048615.db2.gz NZPSRXMBZFDRDH-WSDLNYQXSA-N -1 0 770.339 5.857 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)cc1 ZINC000409231191 1073066320 /nfs/dbraw/zinc/06/63/20/1073066320.db2.gz IQCSFLGMTVMYED-SRZZPIQSSA-N -1 0 680.758 6.817 40 0 KKABRM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O)Nc1ccccc1Cl ZINC000409246178 1073078741 /nfs/dbraw/zinc/07/87/41/1073078741.db2.gz GBKUDWFJGUFOBC-NSIKDUERSA-N -1 0 502.173 5.137 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)c1 ZINC000409245131 1073085785 /nfs/dbraw/zinc/08/57/85/1073085785.db2.gz NWJQZGXKZFYLEC-WSDLNYQXSA-N -1 0 601.862 6.055 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409240328 1073109367 /nfs/dbraw/zinc/10/93/67/1073109367.db2.gz GQYFTEYDSYHGGT-YDZHTSKRSA-N -1 0 583.018 5.309 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409239078 1073115391 /nfs/dbraw/zinc/11/53/91/1073115391.db2.gz GFHOSMVSHGFGAA-RGVLZGJSSA-N -1 0 604.784 5.328 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409252597 1073187027 /nfs/dbraw/zinc/18/70/27/1073187027.db2.gz SUOWNISDZDRVDV-YDZHTSKRSA-N -1 0 692.915 6.296 40 0 KKABRM COc1ccc(-c2nc(-c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)[nH]c2C2OC(C)=CC(=O)C2=O)cc1 ZINC001547205825 1073189976 /nfs/dbraw/zinc/18/99/76/1073189976.db2.gz MYSNOHDAQJHAKF-UHFFFAOYSA-N -1 0 537.528 5.681 40 0 KKABRM COc1cc(C=C2SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)ccc1OCc1ccccc1Cl ZINC000035042788 1073208942 /nfs/dbraw/zinc/20/89/42/1073208942.db2.gz BMMZAQWLPZWHGD-FSJBWODESA-N -1 0 508.983 6.017 40 0 KKABRM Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000409275730 1073297198 /nfs/dbraw/zinc/29/71/98/1073297198.db2.gz WEPZHBRBJXYLGG-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)c(F)c4F)C3=O)o2)cc1Cl ZINC000409274713 1073307056 /nfs/dbraw/zinc/30/70/56/1073307056.db2.gz WZFQLHUJVYQCTA-IUXPMGMMSA-N -1 0 536.871 5.391 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)o1 ZINC000225538227 193971289 /nfs/dbraw/zinc/97/12/89/193971289.db2.gz YLXHFLPGEORXSF-RRPNLBNLSA-N -1 0 526.618 5.350 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccccc2F)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634576 195480785 /nfs/dbraw/zinc/48/07/85/195480785.db2.gz RUVBUIFCIJFPNM-MTJSOVHGSA-N -1 0 561.816 7.088 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634804 195481936 /nfs/dbraw/zinc/48/19/36/195481936.db2.gz UXDNUGWOGNXFPU-BKUYFWCQSA-N -1 0 544.416 6.536 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408634974 195482831 /nfs/dbraw/zinc/48/28/31/195482831.db2.gz WACJGANNBGTMHU-PKAZHMFMSA-N -1 0 559.043 7.739 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635064 195483037 /nfs/dbraw/zinc/48/30/37/195483037.db2.gz YLASXQJMAQRGPU-JLPGSUDCSA-N -1 0 506.027 6.724 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2I)cc1 ZINC000409230664 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CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000100279885 554276395 /nfs/dbraw/zinc/27/63/95/554276395.db2.gz FKJBMDIUCFAFLP-FYJGNVAPSA-N -1 0 537.366 5.222 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c([O-])c(Br)c4)c(=O)n32)cc1 ZINC000100304703 554293099 /nfs/dbraw/zinc/29/30/99/554293099.db2.gz JWNIBSINWBDNOM-MGSPXPDISA-N -1 0 610.917 5.004 40 0 KKABRM Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c(C)c1 ZINC000100309401 554298512 /nfs/dbraw/zinc/29/85/12/554298512.db2.gz IPTPWJLWTJUAES-UHFFFAOYSA-N -1 0 526.412 5.472 40 0 KKABRM COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309486 554298779 /nfs/dbraw/zinc/29/87/79/554298779.db2.gz WYZXNQHFINTQBA-YCRREMRBSA-N -1 0 603.292 6.260 40 0 KKABRM COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309730 554299029 /nfs/dbraw/zinc/29/90/29/554299029.db2.gz WYFHRMMULYEBAL-UHFFFAOYSA-N -1 0 518.161 5.986 40 0 KKABRM 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CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000252694132 562881779 /nfs/dbraw/zinc/88/17/79/562881779.db2.gz IECPWNUMDGFDKC-HLPRDIQUSA-N -1 0 516.719 5.666 40 0 in-man KKABRM O=c1/c(=C\c2cc(Br)cc(Cl)c2[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000103841481 571362214 /nfs/dbraw/zinc/36/22/14/571362214.db2.gz YQGBXAHGDXNHPR-SEXPAEGTSA-N -1 0 567.867 5.579 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000103913674 571369591 /nfs/dbraw/zinc/36/95/91/571369591.db2.gz JSXIDWRDPMQILM-KEPJHFNWSA-N -1 0 583.040 6.069 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cccc2c(Cl)cccc12 ZINC000104120790 571374323 /nfs/dbraw/zinc/37/43/23/571374323.db2.gz ZVUBEKQRCHAEJV-UHFFFAOYSA-N -1 0 514.626 5.851 40 0 KKABRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Cl)c4[O-])c(=O)n31)c1ccccc1CC2 ZINC000104655055 571383530 /nfs/dbraw/zinc/38/35/30/571383530.db2.gz 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ZINC000106081938 571411160 /nfs/dbraw/zinc/41/11/60/571411160.db2.gz DEDXANSYIZFVDC-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)o1 ZINC000106753044 571417619 /nfs/dbraw/zinc/41/76/19/571417619.db2.gz JKKLMMFVVXLVBU-ODLFYWEKSA-N -1 0 531.327 5.486 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl ZINC000222997206 571420320 /nfs/dbraw/zinc/42/03/20/571420320.db2.gz PNUMESBXIGXRCT-UHFFFAOYSA-N -1 0 531.084 5.845 40 0 KKABRM CC(C)(C)c1ccc(C(=O)c2cccc([N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)c2)cc1 ZINC000223033484 571423714 /nfs/dbraw/zinc/42/37/14/571423714.db2.gz VKCHDQBUOHDNBB-UHFFFAOYSA-N -1 0 555.081 5.773 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2nc(C)c(-c3csc(Nc4cc(Cl)ccc4OC)n3)s2)cc1 ZINC000108646584 571426438 /nfs/dbraw/zinc/42/64/38/571426438.db2.gz RAALIBXXYAWVAQ-UHFFFAOYSA-N -1 0 523.061 5.790 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c1 ZINC000109134269 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CWVVALIUYCTROM-KAYWLYCHSA-N -1 0 526.618 5.350 40 0 KKABRM COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000225675183 572015247 /nfs/dbraw/zinc/01/52/47/572015247.db2.gz JSXPQEGRKYOAET-RRPNLBNLSA-N -1 0 542.617 5.050 40 0 KKABRM COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000225675416 572015652 /nfs/dbraw/zinc/01/56/52/572015652.db2.gz LBXPPFWNKBWRTK-RRPNLBNLSA-N -1 0 542.617 5.050 40 0 KKABRM COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000225675267 572015666 /nfs/dbraw/zinc/01/56/66/572015666.db2.gz HRWUAFORZYPZQD-SXOMAYOGSA-N -1 0 542.617 5.050 40 0 KKABRM CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1)c1ccc(OC)c(C)c1 ZINC000225769334 572066200 /nfs/dbraw/zinc/06/62/00/572066200.db2.gz OZNQPVFJNYKRCQ-JOCHJYFZSA-N -1 0 501.048 5.956 40 0 KKABRM O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225786310 572068113 /nfs/dbraw/zinc/06/81/13/572068113.db2.gz GTUOOMCZKHWPMI-UHFFFAOYSA-N -1 0 578.115 5.538 40 0 KKABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)sc2c1CCCC2 ZINC000225786959 572068181 /nfs/dbraw/zinc/06/81/81/572068181.db2.gz GWMBQVUTVHFJKI-UHFFFAOYSA-N -1 0 563.122 5.683 40 0 KKABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)s1)c1ccc(Cl)cc1Cl ZINC000225860431 572078271 /nfs/dbraw/zinc/07/82/71/572078271.db2.gz VDVRGUWHSDVYHF-UHFFFAOYSA-N -1 0 537.475 6.049 40 0 KKABRM CC(C)(C)c1ccc(C(=O)c2cccc([N-]S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)c2)cc1 ZINC000225869282 572079642 /nfs/dbraw/zinc/07/96/42/572079642.db2.gz RSNUIEGNXZYFHB-UHFFFAOYSA-N -1 0 555.081 5.773 40 0 KKABRM O=c1[n-]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365097 572107320 /nfs/dbraw/zinc/10/73/20/572107320.db2.gz QAMKXGORVMRNLZ-NRFANRHFSA-O -1 0 686.631 7.048 40 0 KKABRM CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365840 572108581 /nfs/dbraw/zinc/10/85/81/572108581.db2.gz VRJDZWNXLYDDPA-GOSISDBHSA-O -1 0 618.169 5.994 40 0 KKABRM CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365841 572108665 /nfs/dbraw/zinc/10/86/65/572108665.db2.gz VRJDZWNXLYDDPA-SFHVURJKSA-O -1 0 618.169 5.994 40 0 KKABRM CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1[C@H](C)c1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000299888351 572141090 /nfs/dbraw/zinc/14/10/90/572141090.db2.gz GDBWVPZQGPCPAX-QGZVFWFLSA-N -1 0 582.569 5.266 40 0 KKABRM C[C@@H]1OC(C)(C)N(C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-] ZINC000307761610 572145612 /nfs/dbraw/zinc/14/56/12/572145612.db2.gz JQTGZPUCAULNOC-ASOLTJGASA-N -1 0 751.880 7.219 40 0 KKABRM CC(=O)O[C@H]1C[C@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000334163703 572154808 /nfs/dbraw/zinc/15/48/08/572154808.db2.gz IECPWNUMDGFDKC-VSQBLFLGSA-N -1 0 516.719 5.666 40 0 KKABRM C[C@H](C(=O)c1cc(I)c([O-])c(I)c1)[C@H](C)c1cc2ccccc2o1 ZINC000334163685 572154837 /nfs/dbraw/zinc/15/48/37/572154837.db2.gz BTRUVXPTHWNZQY-QWRGUYRKSA-N -1 0 546.142 5.970 40 0 KKABRM O=C([O-])[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000230402799 572186395 /nfs/dbraw/zinc/18/63/95/572186395.db2.gz ZAGGWQSWIFPNCB-DHUJRADRSA-N -1 0 726.738 6.558 40 0 KKABRM CCOc1cc(COc2c(Br)cc(C(=O)[O-])cc2OCC)ccc1OCc1ccccc1 ZINC000408540056 572204159 /nfs/dbraw/zinc/20/41/59/572204159.db2.gz MIPXAXHFFWONEY-UHFFFAOYSA-N -1 0 501.373 6.103 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1 ZINC000408543298 572212337 /nfs/dbraw/zinc/21/23/37/572212337.db2.gz CRRJGEKJQIFDEY-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)c1C ZINC000408543926 572214274 /nfs/dbraw/zinc/21/42/74/572214274.db2.gz GCLLHMMICRCVRP-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000408544605 572216224 /nfs/dbraw/zinc/21/62/24/572216224.db2.gz HZXCDZLRKBIKEU-UHFFFAOYSA-N -1 0 660.170 5.309 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)cc1 ZINC000408545733 572220713 /nfs/dbraw/zinc/22/07/13/572220713.db2.gz NLYXYIOPDDQNHC-UHFFFAOYSA-N -1 0 586.091 5.511 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 ZINC000408545822 572221063 /nfs/dbraw/zinc/22/10/63/572221063.db2.gz OSMBKJQWQXPMAW-UHFFFAOYSA-N -1 0 509.024 5.469 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)c1 ZINC000408545835 572221166 /nfs/dbraw/zinc/22/11/66/572221166.db2.gz ANNNWZOCLZHXNB-UHFFFAOYSA-N -1 0 648.988 6.573 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)c1 ZINC000408546784 572224011 /nfs/dbraw/zinc/22/40/11/572224011.db2.gz VUQUHWSKURDAEO-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c1 ZINC000408546800 572224115 /nfs/dbraw/zinc/22/41/15/572224115.db2.gz WAQUONZMAQWXMF-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 ZINC000408546913 572224542 /nfs/dbraw/zinc/22/45/42/572224542.db2.gz HFQDRIYIHNNJGY-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000408547229 572224589 /nfs/dbraw/zinc/22/45/89/572224589.db2.gz XDSDTTBQMYFEHI-UHFFFAOYSA-N -1 0 687.796 6.439 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c1C ZINC000408547239 572224618 /nfs/dbraw/zinc/22/46/18/572224618.db2.gz XJQHZFWCLMFKKH-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)ccc4C)c3)cc2)c(C)c1 ZINC000408547233 572224730 /nfs/dbraw/zinc/22/47/30/572224730.db2.gz XGIITMJYQYRWEF-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408547323 572225172 /nfs/dbraw/zinc/22/51/72/572225172.db2.gz ILCVJDDCCCUOCB-UHFFFAOYSA-N -1 0 627.716 5.176 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)c1C ZINC000408547330 572225247 /nfs/dbraw/zinc/22/52/47/572225247.db2.gz YXTZVWKLYRLLML-UHFFFAOYSA-N -1 0 672.534 7.483 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)c1C ZINC000408547760 572226852 /nfs/dbraw/zinc/22/68/52/572226852.db2.gz MJZMVTZBRUKXOW-UHFFFAOYSA-N -1 0 618.564 6.773 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)ccc2Cl)c1 ZINC000408548760 572229873 /nfs/dbraw/zinc/22/98/73/572229873.db2.gz UQTSPTDZVSDTBJ-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000408549564 572232400 /nfs/dbraw/zinc/23/24/00/572232400.db2.gz ZYJFDIWVAUYGAC-UHFFFAOYSA-N -1 0 593.727 5.783 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408556037 572243398 /nfs/dbraw/zinc/24/33/98/572243398.db2.gz BYBIHIRGRVXYTN-UHFFFAOYSA-N -1 0 557.455 7.238 40 0 KKABRM COCCCC[C@@H](CCCCCC(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000247908015 572249006 /nfs/dbraw/zinc/24/90/06/572249006.db2.gz XOGHBHCAEGYDQH-GOSISDBHSA-N -1 0 529.888 7.611 40 0 KKABRM CCOc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1F ZINC000408563935 572250063 /nfs/dbraw/zinc/25/00/63/572250063.db2.gz BPDJJRORAPZLBA-UHFFFAOYSA-N -1 0 557.018 5.545 40 0 KKABRM CCOc1c(Br)cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1OC ZINC000408564696 572250630 /nfs/dbraw/zinc/25/06/30/572250630.db2.gz DRJLJDBOBOXSBG-UHFFFAOYSA-N -1 0 569.452 5.238 40 0 KKABRM CCOc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1 ZINC000408564715 572250917 /nfs/dbraw/zinc/25/09/17/572250917.db2.gz FEADHINQQBKEJM-UHFFFAOYSA-N -1 0 539.028 5.406 40 0 KKABRM COc1cccc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccc(Cl)cc1 ZINC000408565214 572252047 /nfs/dbraw/zinc/25/20/47/572252047.db2.gz IXCXYXQJSFDWHC-UHFFFAOYSA-N -1 0 525.001 5.016 40 0 KKABRM COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OC(c1ccccc1)c1ccccc1 ZINC000408565511 572252814 /nfs/dbraw/zinc/25/28/14/572252814.db2.gz LENMUTGARBUMID-UHFFFAOYSA-N -1 0 524.617 6.011 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408566416 572253691 /nfs/dbraw/zinc/25/36/91/572253691.db2.gz NVPLUDUUOUNGFX-UHFFFAOYSA-N -1 0 559.446 5.669 40 0 KKABRM CCOc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408570049 572256231 /nfs/dbraw/zinc/25/62/31/572256231.db2.gz YGAMZLWSWZQAIR-UHFFFAOYSA-N -1 0 557.018 5.545 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248242548 572256911 /nfs/dbraw/zinc/25/69/11/572256911.db2.gz FOMWUXQSSCELBA-YSYMFBQGSA-N -1 0 762.896 8.650 40 0 KKABRM CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@@H]2CC[C@@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000252286874 572260040 /nfs/dbraw/zinc/26/00/40/572260040.db2.gz WISZTPFWKRPBIM-XJVPMLIWSA-N -1 0 502.692 5.276 40 0 KKABRM O=C([O-])c1cccc(CSc2nnc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)n2)c1 ZINC000408581773 572264566 /nfs/dbraw/zinc/26/45/66/572264566.db2.gz AKFTWGQUBBGYCY-UHFFFAOYSA-N -1 0 557.267 6.721 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1cccc(Cl)c1 ZINC000408586539 572266299 /nfs/dbraw/zinc/26/62/99/572266299.db2.gz AMCHMVUFIHDDKA-UHFFFAOYSA-N -1 0 519.328 6.074 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)cc1C ZINC000408609583 572275887 /nfs/dbraw/zinc/27/58/87/572275887.db2.gz PEJMMMKCFIDBFW-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1cccc2ccccc21 ZINC000408611654 572276659 /nfs/dbraw/zinc/27/66/59/572276659.db2.gz QNWFHLZRNPPTRP-UHFFFAOYSA-N -1 0 506.396 6.890 40 0 KKABRM Cc1cccc(NC(=O)COc2c(Br)cc(CNc3cccc(C(=O)[O-])c3)cc2Br)c1 ZINC000408611758 572276699 /nfs/dbraw/zinc/27/66/99/572276699.db2.gz RFISBRGUCIYXBT-UHFFFAOYSA-N -1 0 548.231 5.848 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4)c3)ccc21 ZINC000408615184 572278090 /nfs/dbraw/zinc/27/80/90/572278090.db2.gz MZCZBYKNKFCOKE-UHFFFAOYSA-N -1 0 518.038 6.829 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630481 572286162 /nfs/dbraw/zinc/28/61/62/572286162.db2.gz ADWHZQSQENEBIC-WQRHYEAKSA-N -1 0 538.851 5.979 40 0 KKABRM COc1cc(OC)c(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1Br ZINC000408630550 572286271 /nfs/dbraw/zinc/28/62/71/572286271.db2.gz BMEDVIOISPFLHD-IDUWFGFVSA-N -1 0 526.796 5.131 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408630736 572286600 /nfs/dbraw/zinc/28/66/00/572286600.db2.gz CGUSOZJIYZLROE-APSNUPSMSA-N -1 0 702.139 6.680 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408630782 572286611 /nfs/dbraw/zinc/28/66/11/572286611.db2.gz COIVBJQZLOLYBO-MSXFZWOLSA-N -1 0 551.455 7.008 40 0 KKABRM CCOc1c(I)cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1I ZINC000408630765 572286647 /nfs/dbraw/zinc/28/66/47/572286647.db2.gz AWCBCDLYXYMQSS-IDUWFGFVSA-N -1 0 679.274 5.315 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408630916 572286711 /nfs/dbraw/zinc/28/67/11/572286711.db2.gz DROJWLSOWRBTKV-QFEZKATASA-N -1 0 609.933 7.425 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631093 572286933 /nfs/dbraw/zinc/28/69/33/572286933.db2.gz BWXPKHKSNQZJRQ-UNOMPAQXSA-N -1 0 521.580 5.327 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccccc4F)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631121 572287095 /nfs/dbraw/zinc/28/70/95/572287095.db2.gz CEGLNONOIUIEOZ-RMORIDSASA-N -1 0 664.449 6.303 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631209 572287125 /nfs/dbraw/zinc/28/71/25/572287125.db2.gz GERZCYPYLGQLTA-AFPJDJCSSA-N -1 0 718.784 7.851 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631285 572287250 /nfs/dbraw/zinc/28/72/50/572287250.db2.gz DAMJRAAJWKJNNN-RMORIDSASA-N -1 0 633.904 6.975 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408631249 572287307 /nfs/dbraw/zinc/28/73/07/572287307.db2.gz GZTPBEGCRXEZEU-JJFYIABZSA-N -1 0 607.313 7.346 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631291 572287312 /nfs/dbraw/zinc/28/73/12/572287312.db2.gz DDRGZBQSVYIQTA-MRUKODCESA-N -1 0 563.588 5.023 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631328 572287446 /nfs/dbraw/zinc/28/74/46/572287446.db2.gz DIABAZKLJKSXSK-RMORIDSASA-N -1 0 632.920 6.710 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631633 572287757 /nfs/dbraw/zinc/28/77/57/572287757.db2.gz GBBQMJNTRRIUOW-XKZIYDEJSA-N -1 0 778.237 8.278 40 0 KKABRM CCOc1c(I)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1I ZINC000408631693 572287818 /nfs/dbraw/zinc/28/78/18/572287818.db2.gz AMYVTUUKALXDFB-DHDCSXOGSA-N -1 0 653.667 5.951 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccccc1Cl)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631744 572287859 /nfs/dbraw/zinc/28/78/59/572287859.db2.gz BLXQHOCUZBZAGR-MTJSOVHGSA-N -1 0 533.820 7.494 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631679 572287881 /nfs/dbraw/zinc/28/78/81/572287881.db2.gz AIQGKEDYCCCONI-BKUYFWCQSA-N -1 0 543.826 6.949 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)c(OCc2ccccc2Cl)c(I)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631748 572287929 /nfs/dbraw/zinc/28/79/29/572287929.db2.gz BNNKUJUFEQSCFQ-JAIQZWGSSA-N -1 0 751.167 8.049 40 0 KKABRM CCn1c(S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631794 572287963 /nfs/dbraw/zinc/28/79/63/572287963.db2.gz GKYWGEUENBWXTD-ZHZULCJRSA-N -1 0 529.847 6.389 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631843 572288022 /nfs/dbraw/zinc/28/80/22/572288022.db2.gz GSKWNEFERMCKTG-WGARJPEWSA-N -1 0 595.508 7.325 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)[O-])o2)c1 ZINC000408631768 572288059 /nfs/dbraw/zinc/28/80/59/572288059.db2.gz GGVVXFPVPRINJF-UNOMPAQXSA-N -1 0 516.984 6.369 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631758 572288078 /nfs/dbraw/zinc/28/80/78/572288078.db2.gz GEWSMINTUXHGJW-IWIPYMOSSA-N -1 0 600.922 7.186 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)Sc1nc2ccccc2[nH]1 ZINC000408632016 572288299 /nfs/dbraw/zinc/28/82/99/572288299.db2.gz CPOZTLDZAUAHCE-MTJSOVHGSA-N -1 0 515.816 6.776 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[O-])o1 ZINC000408632162 572288464 /nfs/dbraw/zinc/28/84/64/572288464.db2.gz HRYPGUDLLULWHH-MYKKPKGFSA-N -1 0 586.884 7.926 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408632234 572288571 /nfs/dbraw/zinc/28/85/71/572288571.db2.gz ICECKYSGMJNUAB-NYAPKIOYSA-N -1 0 638.323 7.620 40 0 KKABRM CCn1c2ccccc2c2cc(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])ccc21 ZINC000408632273 572288583 /nfs/dbraw/zinc/28/85/83/572288583.db2.gz PMBQDXOBRBRCGG-QRVIBDJDSA-N -1 0 504.999 6.479 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408632271 572288609 /nfs/dbraw/zinc/28/86/09/572288609.db2.gz PLZOEZYTOQGZEW-IUXPMGMMSA-N -1 0 716.166 7.070 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc2c(c1)OCO2 ZINC000408632332 572288761 /nfs/dbraw/zinc/28/87/61/572288761.db2.gz DLRSEZHOBWOAIT-FMCGGJTJSA-N -1 0 537.981 5.659 40 0 KKABRM O=C([O-])C(=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632366 572288772 /nfs/dbraw/zinc/28/87/72/572288772.db2.gz DZOIDIYQVZNIHE-MTJSOVHGSA-N -1 0 532.836 7.229 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc(I)c1O ZINC000408632595 572288931 /nfs/dbraw/zinc/28/89/31/572288931.db2.gz RPVXEJMCWXJRHF-PXNMLYILSA-N -1 0 573.796 5.060 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632616 572288933 /nfs/dbraw/zinc/28/89/33/572288933.db2.gz FSNFJLWSVRDYEG-STZFKDTASA-N -1 0 509.971 5.883 40 0 KKABRM Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])c2-c2ccccc2)cc1 ZINC000408632707 572289084 /nfs/dbraw/zinc/28/90/84/572289084.db2.gz HJIOQAOJZITHJG-OFWBYEQRSA-N -1 0 528.633 8.479 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632692 572289087 /nfs/dbraw/zinc/28/90/87/572289087.db2.gz GYRKLOKPKKHTLR-MTJSOVHGSA-N -1 0 560.832 6.824 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408632661 572289131 /nfs/dbraw/zinc/28/91/31/572289131.db2.gz GNRCNVVXNDMZLG-UCQKPKSFSA-N -1 0 525.989 6.460 40 0 KKABRM CCn1c(S/C(=C\c2ccc(I)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632706 572289141 /nfs/dbraw/zinc/28/91/41/572289141.db2.gz HGXHZWUHKHGPEL-WJDWOHSUSA-N -1 0 511.772 5.441 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)cc(I)c1OCc1ccccc1)Sc1nc2ccccc2[nH]1 ZINC000408632634 572289179 /nfs/dbraw/zinc/28/91/79/572289179.db2.gz GCTVDGSSZABVAA-JAIQZWGSSA-N -1 0 654.267 6.569 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632777 572289286 /nfs/dbraw/zinc/28/92/86/572289286.db2.gz KKYITBDXRVBOQM-NYAPKIOYSA-N -1 0 714.365 7.206 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c4cccc(C)c4[nH]c3-c3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408632828 572289406 /nfs/dbraw/zinc/28/94/06/572289406.db2.gz KRDGMZHPQUKQRO-HAHDFKILSA-N -1 0 512.591 6.163 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632906 572289425 /nfs/dbraw/zinc/28/94/25/572289425.db2.gz UXHPCMAMRQVOAQ-WQRHYEAKSA-N -1 0 522.396 5.464 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408633005 572289585 /nfs/dbraw/zinc/28/95/85/572289585.db2.gz IUUNKGMBIYWOKN-XKZIYDEJSA-N -1 0 529.401 6.849 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(Br)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633185 572289803 /nfs/dbraw/zinc/28/98/03/572289803.db2.gz MDIOAJHFSRLFGG-DHDCSXOGSA-N -1 0 559.236 5.318 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)[O-])n[nH]1 ZINC000408633198 572289854 /nfs/dbraw/zinc/28/98/54/572289854.db2.gz XAFCIBISZYOJQM-JAIQZWGSSA-N -1 0 508.427 6.260 40 0 KKABRM CCOc1c(I)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1I ZINC000408633227 572289960 /nfs/dbraw/zinc/28/99/60/572289960.db2.gz JDMUAEWUHJRTAJ-DHDCSXOGSA-N -1 0 654.651 6.216 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3cccc4ccccc43)C(=O)[O-])o2)c1 ZINC000408633468 572290152 /nfs/dbraw/zinc/29/01/52/572290152.db2.gz NELHLRVTXCDSHD-YUMHPJSZSA-N -1 0 540.597 6.704 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633538 572290163 /nfs/dbraw/zinc/29/01/63/572290163.db2.gz ZRNMWBRGXSXOLP-QRVIBDJDSA-N -1 0 523.998 5.939 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633497 572290167 /nfs/dbraw/zinc/29/01/67/572290167.db2.gz NJWTXSFBUNSLOX-MXAYSNPKSA-N -1 0 552.052 6.432 40 0 KKABRM CCn1c(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633554 572290233 /nfs/dbraw/zinc/29/02/33/572290233.db2.gz NVOBPPUEPLXVRS-DICXZTSXSA-N -1 0 601.660 5.933 40 0 KKABRM CCn1c(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633587 572290385 /nfs/dbraw/zinc/29/03/85/572290385.db2.gz KQWNKRMLAOKBEU-SXBRIOAWSA-N -1 0 603.147 8.961 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408633601 572290387 /nfs/dbraw/zinc/29/03/87/572290387.db2.gz OCNMTKKJIDWSGL-YSMPRRRNSA-N -1 0 562.047 6.936 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)[O-])o2)c1 ZINC000408633623 572290389 /nfs/dbraw/zinc/29/03/89/572290389.db2.gz OFSMGMQUVRYSKE-NDENLUEZSA-N -1 0 528.384 5.525 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633665 572290430 /nfs/dbraw/zinc/29/04/30/572290430.db2.gz OKRXKIUEALYJBT-ZMFRSBBQSA-N -1 0 582.078 6.441 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)[O-])o2)c1 ZINC000408633725 572290517 /nfs/dbraw/zinc/29/05/17/572290517.db2.gz OUBMUGQTDQZDFG-QRVIBDJDSA-N -1 0 508.527 5.690 40 0 KKABRM COC(=O)c1cc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])o2)ccc1Cl ZINC000408633855 572290712 /nfs/dbraw/zinc/29/07/12/572290712.db2.gz MMSQUVMHWCPMFQ-ODLFYWEKSA-N -1 0 517.346 6.308 40 0 KKABRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000408633899 572290756 /nfs/dbraw/zinc/29/07/56/572290756.db2.gz MZSWETZNMJYXNG-CFRMEGHHSA-N -1 0 569.901 7.961 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)Sc1nc2ccccc2o1 ZINC000408633914 572290813 /nfs/dbraw/zinc/29/08/13/572290813.db2.gz NIQGIHFEKRRLFB-FBHDLOMBSA-N -1 0 551.245 7.694 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(OCc4ccc(Cl)cc4)ccc4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408634028 572290944 /nfs/dbraw/zinc/29/09/44/572290944.db2.gz RCQPNDQFVAQVQP-YUMHPJSZSA-N -1 0 574.058 7.092 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccccc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634045 572290946 /nfs/dbraw/zinc/29/09/46/572290946.db2.gz RIPRWONGOXJMTK-MSXFZWOLSA-N -1 0 519.579 5.294 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OC ZINC000408634097 572290976 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KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000257287636 572314638 /nfs/dbraw/zinc/31/46/38/572314638.db2.gz PQVPZPCXXGFGKI-SSEXGKCCSA-N -1 0 506.042 6.056 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)c3cccc(Br)c3)[C@H](Cc3cccc(Cl)c3)O[C@H]21 ZINC000257288979 572314770 /nfs/dbraw/zinc/31/47/70/572314770.db2.gz PWMHBJXFMPRZGW-PFWSVGDOSA-N -1 0 661.058 7.381 40 0 KKABRM COc1cc(C(=O)N(CCc2ccccc2F)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257289519 572314871 /nfs/dbraw/zinc/31/48/71/572314871.db2.gz PYZFLVFAIJGVEU-NDEPHWFRSA-N -1 0 511.977 5.194 40 0 KKABRM COc1cc(C(=O)N(CCCc2ccccc2)CC(=O)[O-])cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257290893 572315017 /nfs/dbraw/zinc/31/50/17/572315017.db2.gz QETDRGJCSXOEEK-GDLZYMKVSA-N -1 0 526.004 5.584 40 0 KKABRM CC1(C)Oc2ccc(C(=O)[N-]S(=O)(=O)c3cccc(Br)c3)cc2[C@@H]2O[C@H](c3ccccc3)CC[C@H]21 ZINC000257291430 572315023 /nfs/dbraw/zinc/31/50/23/572315023.db2.gz 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ZINC000257298817 572315618 /nfs/dbraw/zinc/31/56/18/572315618.db2.gz RNJZMEOAHVWPKP-VNDOHOEKSA-N -1 0 675.085 7.771 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cccc(-c2cccc(Cl)c2)c1OCc1ccccc1 ZINC000257299996 572315821 /nfs/dbraw/zinc/31/58/21/572315821.db2.gz RSMAHIYQGGVMJJ-UHFFFAOYSA-N -1 0 512.414 6.358 40 0 KKABRM CC1(C)Oc2cc(OCCCC3(C(=O)[O-])CCN(C(=O)NCc4ccccc4)CC3)ccc2[C@@H]2O[C@H](CCc3ccccc3)CC[C@H]21 ZINC000257301025 572315906 /nfs/dbraw/zinc/31/59/06/572315906.db2.gz RWPQIJNIPMIULS-QFSXAOEJSA-N -1 0 640.821 7.562 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)cc2)c1 ZINC000408672272 572316082 /nfs/dbraw/zinc/31/60/82/572316082.db2.gz NEAAIFVPLYAUNZ-DUKXJIFFSA-N -1 0 607.460 5.849 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)c2)c1 ZINC000408673546 572316781 /nfs/dbraw/zinc/31/67/81/572316781.db2.gz SUQRBKSEPWUOGL-IBVLRCCESA-N -1 0 607.460 5.849 40 0 KKABRM 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641.610 6.612 40 0 KKABRM C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CCOc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267677 1071006815 /nfs/dbraw/zinc/00/68/15/1071006815.db2.gz TVYJOPKTOZHRIR-NDEPHWFRSA-N -1 0 528.432 5.926 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267427 1071009386 /nfs/dbraw/zinc/00/93/86/1071009386.db2.gz NNLUPNUGXLAQBW-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2cccc(Cl)c2)O3)cc1 ZINC000585267418 1071009469 /nfs/dbraw/zinc/00/94/69/1071009469.db2.gz NACRJHSZFXXJKJ-HKBQPEDESA-N -1 0 520.069 6.691 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585267475 1071007593 /nfs/dbraw/zinc/00/75/93/1071007593.db2.gz NPRBGNOTQANRFX-MHZLTWQESA-N -1 0 531.958 6.412 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000585267742 1071007788 /nfs/dbraw/zinc/00/77/88/1071007788.db2.gz WUUYNDARFCXLCT-HKBQPEDESA-N -1 0 619.187 6.410 40 0 KKABRM CCCCc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585267508 1071007984 /nfs/dbraw/zinc/00/79/84/1071007984.db2.gz OULLHUCOYCCOKR-HKBQPEDESA-N -1 0 564.520 6.845 40 0 KKABRM Cc1nc([C@H]2CCCN2c2ncc(C(=O)N(CCC(C)C)CC(=O)[O-])c(CCc3ccccc3)n2)sc1Br ZINC000585267519 1071008231 /nfs/dbraw/zinc/00/82/31/1071008231.db2.gz PCWSIUASZKTXLU-HSZRJFAPSA-N -1 0 600.583 5.704 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4)ccc3O2)cc1 ZINC000585267354 1071008391 /nfs/dbraw/zinc/00/83/91/1071008391.db2.gz LAHDFMWRHJIYHB-SSEXGKCCSA-N -1 0 506.042 6.517 40 0 KKABRM CC(C)Cc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267319 1071010486 /nfs/dbraw/zinc/01/04/86/1071010486.db2.gz KDCJMBODECJLAX-WJOKGBTCSA-N -1 0 554.514 7.245 40 0 KKABRM O=C([O-])CCN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC[C@H]2COc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585267035 1071010731 /nfs/dbraw/zinc/01/07/31/1071010731.db2.gz IQDMBSIDIUZVCG-NDEPHWFRSA-N -1 0 633.576 6.734 40 0 KKABRM CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267053 1071010811 /nfs/dbraw/zinc/01/08/11/1071010811.db2.gz GEVWEUXMQHCLEF-SSEXGKCCSA-N -1 0 540.487 6.999 40 0 KKABRM O=C([O-])CN(CC1CCCCC1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1c(Cl)cccc1Cl ZINC000585267088 1071011075 /nfs/dbraw/zinc/01/10/75/1071011075.db2.gz JBCYGTYKNGUIRV-UHFFFAOYSA-N -1 0 567.517 6.044 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CCc4ccc(Cl)cc4)CC(=O)[O-])ccc3O2)cc1 ZINC000585267083 1071011238 /nfs/dbraw/zinc/01/12/38/1071011238.db2.gz HGVGNWSJRDQFTE-WJOKGBTCSA-N -1 0 520.069 6.559 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCC(=O)[O-])CC(c4ccccc4)c4ccccc4)ccc3O2)cc1 ZINC000585268706 1071014458 /nfs/dbraw/zinc/01/44/58/1071014458.db2.gz IZCPHLAFECREJQ-LDLOPFEMSA-N -1 0 589.776 7.814 40 0 KKABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267126 1071011486 /nfs/dbraw/zinc/01/14/86/1071011486.db2.gz JMGDXZAJQLQGRR-NDEPHWFRSA-N -1 0 512.433 6.219 40 0 KKABRM CCC(C)(C)c1ccc(OCC2(CC(=O)[O-])CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000585268735 1071014563 /nfs/dbraw/zinc/01/45/63/1071014563.db2.gz YSHNBDBBDHSYHU-UHFFFAOYSA-N -1 0 528.498 6.006 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Br)c4)ccc3O2)cc1 ZINC000585266994 1071012550 /nfs/dbraw/zinc/01/25/50/1071012550.db2.gz HWPCECZKBKAVAI-SSEXGKCCSA-N -1 0 550.493 6.626 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585266995 1071012670 /nfs/dbraw/zinc/01/26/70/1071012670.db2.gz HWYRLTQCEACDLY-HHHXNRCGSA-N -1 0 567.296 7.354 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267016 1071013018 /nfs/dbraw/zinc/01/30/18/1071013018.db2.gz IKXDFWUYOJUMJA-PMERELPUSA-N -1 0 540.487 7.170 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585267012 1071013101 /nfs/dbraw/zinc/01/31/01/1071013101.db2.gz FPFPWZUKFPTYKU-MHZLTWQESA-N -1 0 531.958 6.412 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)[O-])ccc2O1 ZINC000585268005 1071013482 /nfs/dbraw/zinc/01/34/82/1071013482.db2.gz UEDABPAGQBELNG-GDLZYMKVSA-N -1 0 526.460 6.479 40 0 KKABRM O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000585268902 1071014230 /nfs/dbraw/zinc/01/42/30/1071014230.db2.gz DDODZLHVNUPONK-UHFFFAOYSA-N -1 0 603.572 5.584 40 0 KKABRM Cc1c2ccc(C)cc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585270452 1071019998 /nfs/dbraw/zinc/01/99/98/1071019998.db2.gz XBMFSUBNDDOZRR-LJAQVGFWSA-N -1 0 601.769 5.999 40 0 KKABRM CC(C)CCN(CC(=O)[O-])C(=O)c1cnc(N(C)CCc2ccccc2)nc1Cc1c(Cl)cccc1Cl ZINC000585268091 1071016033 /nfs/dbraw/zinc/01/60/33/1071016033.db2.gz VQCFSBVGRLZHCW-UHFFFAOYSA-N -1 0 543.495 5.626 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585268199 1071016382 /nfs/dbraw/zinc/01/63/82/1071016382.db2.gz XEKLKHUDPNZBRO-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM COc1cc(C)c(S(=O)(=O)N2CCC(Cc3nc(N4CCC(Cc5ccccc5)CC4)ncc3C(=O)[O-])CC2)cc1C(C)C ZINC000585269541 1071016560 /nfs/dbraw/zinc/01/65/60/1071016560.db2.gz YLEZWMNOZCWDPA-UHFFFAOYSA-N -1 0 620.816 5.718 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2ccccc2n1CCc1ccc(Cl)cc1 ZINC000585269806 1071016793 /nfs/dbraw/zinc/01/67/93/1071016793.db2.gz KNQSZRTYTUQQHV-RUZDIDTESA-N -1 0 594.133 5.646 40 0 KKABRM Cc1c2ccc(C)cc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000585269615 1071017247 /nfs/dbraw/zinc/01/72/47/1071017247.db2.gz BZNVSSXOMBPJGE-UHFFFAOYSA-N -1 0 587.742 5.752 40 0 KKABRM O=C([O-])CN(CC1CCCCC1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1cccc(Cl)c1 ZINC000585268219 1071015045 /nfs/dbraw/zinc/01/50/45/1071015045.db2.gz XQSFMTPKAHMSBA-UHFFFAOYSA-N -1 0 533.072 5.391 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2c(cccc2Cl)n1CCCc1ccccc1 ZINC000585272668 1071028578 /nfs/dbraw/zinc/02/85/78/1071028578.db2.gz PGYSQWDBSWIUAS-SANMLTNESA-N -1 0 608.160 6.036 40 0 KKABRM Cc1cccc(C)c1OCCn1c(C(=O)[N-]S(=O)(=O)CC[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc2c1cccc2Cl ZINC000585273644 1071033074 /nfs/dbraw/zinc/03/30/74/1071033074.db2.gz XFYBTHTWZZGIRE-MHZLTWQESA-N -1 0 652.213 6.632 40 0 KKABRM CCc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4CC)cc3)cc21 ZINC000585280969 1071037119 /nfs/dbraw/zinc/03/71/19/1071037119.db2.gz UNKOEQOOHSYEBX-NDEPHWFRSA-N -1 0 714.350 7.323 40 0 KKABRM CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]C(=O)c3ccc4c(c3)[C@@H]3O[C@H](c5ccccc5)CC[C@H]3C(C)(C)O4)cc2)CC1 ZINC000585279935 1071037741 /nfs/dbraw/zinc/03/77/41/1071037741.db2.gz HZAJZTDEPJSQOW-HZFRXHCASA-N -1 0 638.808 5.606 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c([O-])c(Br)c3)C2=O)cc1C ZINC000408928801 1071072377 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ZINC000169748353 1071277961 /nfs/dbraw/zinc/27/79/61/1071277961.db2.gz CSLWAYIJGVKKOT-UHFFFAOYSA-N -1 0 526.018 5.486 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408941113 1071311148 /nfs/dbraw/zinc/31/11/48/1071311148.db2.gz PQZPNDJVWSMPIT-FQKMCRJQSA-N -1 0 607.084 5.197 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n21 ZINC000408949446 1071360541 /nfs/dbraw/zinc/36/05/41/1071360541.db2.gz LNZCLWSRUXWSMQ-QUNTYYFUSA-N -1 0 677.573 5.235 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408964037 1071420054 /nfs/dbraw/zinc/42/00/54/1071420054.db2.gz BHCRSPVGXQMBKW-QFEZKATASA-N -1 0 546.601 5.264 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1C ZINC000408962675 1071426076 /nfs/dbraw/zinc/42/60/76/1071426076.db2.gz ZYKIIMIZJHXHON-OYKKKHCWSA-N -1 0 516.575 5.256 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n21 ZINC000408958709 1071439114 /nfs/dbraw/zinc/43/91/14/1071439114.db2.gz WLWZMXMHTKPZQG-IYVASWNSSA-N -1 0 651.535 5.225 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c(OC)c1 ZINC000408705168 1071434805 /nfs/dbraw/zinc/43/48/05/1071434805.db2.gz ZIDFZEYKYAVMIT-HKBQPEDESA-N -1 0 638.167 6.185 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c1 ZINC000408705000 1071435523 /nfs/dbraw/zinc/43/55/23/1071435523.db2.gz WVOAIVQTHSTKIH-WJOKGBTCSA-N -1 0 638.167 6.185 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714982 1071470963 /nfs/dbraw/zinc/47/09/63/1071470963.db2.gz SOJLLOZVITYHMT-OAQYLSRUSA-N -1 0 551.734 5.572 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCCCC1 ZINC000408715039 1071471622 /nfs/dbraw/zinc/47/16/22/1071471622.db2.gz 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/nfs/dbraw/zinc/55/83/82/1071558382.db2.gz HRSOTWFPMPWSAA-SUAMDDGLSA-N -1 0 591.085 5.533 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734014 1071569504 /nfs/dbraw/zinc/56/95/04/1071569504.db2.gz UVETZRZFBXQLRF-YVLHRROSSA-N -1 0 713.231 6.596 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408988144 1071607236 /nfs/dbraw/zinc/60/72/36/1071607236.db2.gz CWODMBIDEGIVTO-ZHGFHMGHSA-N -1 0 622.724 5.616 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 ZINC000408737738 1071612550 /nfs/dbraw/zinc/61/25/50/1071612550.db2.gz OHIDYUXBQOHMQZ-NRFANRHFSA-N -1 0 725.346 6.201 40 0 KKABRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n31)c1ccccc1CC2 ZINC000408755142 1071646673 /nfs/dbraw/zinc/64/66/73/1071646673.db2.gz BQCPFUHVULVBIQ-OBDCIHEFSA-N -1 0 595.076 5.939 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999044 1071655827 /nfs/dbraw/zinc/65/58/27/1071655827.db2.gz REYFWFOCMZUWEC-MFCBUNOESA-N -1 0 591.085 5.533 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408998753 1071657539 /nfs/dbraw/zinc/65/75/39/1071657539.db2.gz QGPKMUAUYMGSOF-GBIJUZDQSA-N -1 0 611.075 5.547 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409016639 1071666684 /nfs/dbraw/zinc/66/66/84/1071666684.db2.gz VDTFHLUHFICKCS-FYJGNVAPSA-N -1 0 537.366 5.222 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409015628 1071671373 /nfs/dbraw/zinc/67/13/73/1071671373.db2.gz OUFFNBBXVNXBKR-WOSHRIRTSA-N -1 0 757.606 5.764 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408750803 1071674545 /nfs/dbraw/zinc/67/45/45/1071674545.db2.gz RXHIYVKQMVAMCN-HZPDHXFCSA-N -1 0 584.355 6.943 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408750483 1071676039 /nfs/dbraw/zinc/67/60/39/1071676039.db2.gz NTQIJZSZIWIROM-MOPGFXCFSA-N -1 0 511.669 5.980 40 0 KKABRM COC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749859 1071680515 /nfs/dbraw/zinc/68/05/15/1071680515.db2.gz JQDFCZQTGVGNBO-UHFFFAOYSA-N -1 0 718.037 6.562 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1 ZINC000408749830 1071680528 /nfs/dbraw/zinc/68/05/28/1071680528.db2.gz JFOMGGKRCGKTFF-UHFFFAOYSA-N -1 0 754.089 8.728 40 0 KKABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000409012480 1071683464 /nfs/dbraw/zinc/68/34/64/1071683464.db2.gz KHQXOIJTLUIQAG-MQMKENTISA-N -1 0 533.986 5.004 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408749439 1071684419 /nfs/dbraw/zinc/68/44/19/1071684419.db2.gz GVAGCOVQNGPREQ-UHFFFAOYSA-N -1 0 530.671 7.270 40 0 KKABRM CC(C)Sc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408748377 1071692167 /nfs/dbraw/zinc/69/21/67/1071692167.db2.gz ABKGDVJDJAFWAQ-UHFFFAOYSA-N -1 0 688.055 7.797 40 0 KKABRM CC[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000409009887 1071694072 /nfs/dbraw/zinc/69/40/72/1071694072.db2.gz AIUZWDGZVUSLLV-MDBUFAAASA-N -1 0 520.401 5.570 40 0 KKABRM COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409024358 1071712187 /nfs/dbraw/zinc/71/21/87/1071712187.db2.gz XJMUGOFCYUQBRE-KEPJHFNWSA-N -1 0 770.667 5.799 40 0 KKABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409020876 1071725217 /nfs/dbraw/zinc/72/52/17/1071725217.db2.gz UZMJWPYZSUMPTL-SGEFVQMOSA-N -1 0 707.280 5.161 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409017356 1071736492 /nfs/dbraw/zinc/73/64/92/1071736492.db2.gz NCFXYLMTSGJSNX-MDINZUHSSA-N -1 0 814.698 6.949 40 0 KKABRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)sc2=N1 ZINC000409037280 1071737263 /nfs/dbraw/zinc/73/72/63/1071737263.db2.gz MPIIGJAMAHYMFN-RISWYLRJSA-N -1 0 623.514 5.382 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c([O-])c(I)c3)sc2=N1 ZINC000409035355 1071752440 /nfs/dbraw/zinc/75/24/40/1071752440.db2.gz SJDWRMTXDIRCIU-WYWXSHKMSA-N -1 0 809.258 5.264 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000409032444 1071780663 /nfs/dbraw/zinc/78/06/63/1071780663.db2.gz CCGWCBZWRYLQLM-UAMLYEQYSA-N -1 0 691.600 5.627 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4[O-])c(=O)n32)c1 ZINC000408767747 1071808049 /nfs/dbraw/zinc/80/80/49/1071808049.db2.gz GULGYSKEKSONIM-MFUBYVTQSA-N -1 0 655.368 5.113 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1cc(Cl)ccc1Cl ZINC000409028135 1071813174 /nfs/dbraw/zinc/81/31/74/1071813174.db2.gz HSGBDUPXJCZPSP-UHFFFAOYSA-N -1 0 526.250 5.902 40 0 KKABRM CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409042867 1071863739 /nfs/dbraw/zinc/86/37/39/1071863739.db2.gz DDWWVQPZXLCQER-ASZNLBCTSA-N -1 0 724.573 5.079 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3[O-])sc2=N1 ZINC000409042342 1071871418 /nfs/dbraw/zinc/87/14/18/1071871418.db2.gz KHDNKHOGOBFAHQ-IOKRJLGCSA-N -1 0 626.356 5.362 40 0 KKABRM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1Nc1ccccc1 ZINC000408796200 1071879954 /nfs/dbraw/zinc/87/99/54/1071879954.db2.gz DUOVWKMOLZCBFJ-GJPYNQHASA-N -1 0 645.324 6.655 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000409039513 1071897656 /nfs/dbraw/zinc/89/76/56/1071897656.db2.gz WTVCGRIAPBRMEC-ITNPZBTBSA-N -1 0 691.600 5.627 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000409039516 1071898034 /nfs/dbraw/zinc/89/80/34/1071898034.db2.gz WTVCGRIAPBRMEC-UAMLYEQYSA-N -1 0 691.600 5.627 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000409047367 1071915190 /nfs/dbraw/zinc/91/51/90/1071915190.db2.gz UEKKJUVYDBYBJL-FQKMCRJQSA-N -1 0 641.529 5.852 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409051874 1071949698 /nfs/dbraw/zinc/94/96/98/1071949698.db2.gz NUTADJFJVJLWAN-QFEZKATASA-N -1 0 616.461 6.379 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409077536 1072155211 /nfs/dbraw/zinc/15/52/11/1072155211.db2.gz FZQAHYBJGJNDMX-XSTKMXAKSA-N -1 0 707.599 5.245 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084162 1072191237 /nfs/dbraw/zinc/19/12/37/1072191237.db2.gz ADCVHOKPUBXWRO-QVFHAIOXSA-N -1 0 731.257 5.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409080946 1072226856 /nfs/dbraw/zinc/22/68/56/1072226856.db2.gz OQBZBRSNWVQRPU-ZCWBPALNSA-N -1 0 681.561 5.235 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409096580 1072232309 /nfs/dbraw/zinc/23/23/09/1072232309.db2.gz KMDDMQHVQMVEEG-UXKHYLDDSA-N -1 0 654.572 5.036 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2Br)cc1 ZINC000409092459 1072263128 /nfs/dbraw/zinc/26/31/28/1072263128.db2.gz YOVSDDFSIGTYBY-SRZZPIQSSA-N -1 0 604.226 5.721 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409106635 1072342934 /nfs/dbraw/zinc/34/29/34/1072342934.db2.gz OJDJRQLZWQCYAO-WPUHHHFCSA-N -1 0 732.438 5.338 40 0 KKABRM Cc1c(F)cccc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OC(C)(C)C ZINC000409334609 1072344458 /nfs/dbraw/zinc/34/44/58/1072344458.db2.gz HSFHIURRUFROOW-KRWDZBQOSA-N -1 0 640.231 5.123 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1 ZINC000409334575 1072344608 /nfs/dbraw/zinc/34/46/08/1072344608.db2.gz HKDHHTNCIFMVAP-NRFANRHFSA-N -1 0 764.148 5.628 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409103647 1072359717 /nfs/dbraw/zinc/35/97/17/1072359717.db2.gz CUBQLBLILDONEM-PQRKSKNISA-N -1 0 616.139 5.034 40 0 KKABRM CCOc1cc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409111036 1072394113 /nfs/dbraw/zinc/39/41/13/1072394113.db2.gz AJINJTBDIFWZBN-AREMUKBSSA-N -1 0 622.468 6.191 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OCC)c3)C2=O)cc1 ZINC000409107680 1072412420 /nfs/dbraw/zinc/41/24/20/1072412420.db2.gz SLWLESZHHLZQKK-MFKUBSTISA-N -1 0 702.523 6.041 40 0 KKABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)c(C(=O)OCC)c1-c1ccccc1 ZINC000409118287 1072441898 /nfs/dbraw/zinc/44/18/98/1072441898.db2.gz OSRNSSBWUAGWFM-UHFFFAOYSA-N -1 0 544.050 6.376 40 0 KKABRM O=C([O-])COc1c(I)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1I ZINC000409126672 1072450310 /nfs/dbraw/zinc/45/03/10/1072450310.db2.gz MLNUZQWXFHQQCP-GZTJUZNOSA-N -1 0 649.244 5.028 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409131913 1072506333 /nfs/dbraw/zinc/50/63/33/1072506333.db2.gz PPWKEUCTRIBFCY-OMCISZLKSA-N -1 0 502.759 5.355 40 0 KKABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C ZINC000409360229 1072609822 /nfs/dbraw/zinc/60/98/22/1072609822.db2.gz ZEOIATHCKBOWBQ-HXUWFJFHSA-N -1 0 550.468 5.161 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Br ZINC000409377304 1072625469 /nfs/dbraw/zinc/62/54/69/1072625469.db2.gz FYJINWDEAPPFBU-VQTJNVASSA-N -1 0 581.202 5.230 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409376467 1072628978 /nfs/dbraw/zinc/62/89/78/1072628978.db2.gz AZFMJSLRCKGBHO-QFEZKATASA-N -1 0 637.508 5.356 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1I ZINC000409376318 1072629612 /nfs/dbraw/zinc/62/96/12/1072629612.db2.gz XASRDNNWIZXKRV-VQTJNVASSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 ZINC000409375664 1072632206 /nfs/dbraw/zinc/63/22/06/1072632206.db2.gz NRKSSQRVNQPTQB-PMACEKPBSA-N -1 0 536.751 5.121 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409149007 1072638327 /nfs/dbraw/zinc/63/83/27/1072638327.db2.gz VRZSNXUSTLJVIO-RQZCQDPDSA-N -1 0 573.792 5.043 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1I ZINC000409370383 1072654272 /nfs/dbraw/zinc/65/42/72/1072654272.db2.gz PYDODYFTCIGODK-PMACEKPBSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000409369357 1072659146 /nfs/dbraw/zinc/65/91/46/1072659146.db2.gz BKZDKBPRTLHRGZ-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1OC ZINC000409162647 1072668959 /nfs/dbraw/zinc/66/89/59/1072668959.db2.gz GQVALHNPHHUKJA-HRIDGTDGSA-N -1 0 651.137 5.597 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2Cl)cc1 ZINC000409378925 1072673576 /nfs/dbraw/zinc/67/35/76/1072673576.db2.gz SJTGXZNCDGPUOU-FCHUYYIVSA-N -1 0 574.811 5.194 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)cc2Cl)c1 ZINC000409378885 1072673600 /nfs/dbraw/zinc/67/36/00/1072673600.db2.gz TUJAJOKOBACIQM-FGZHOGPDSA-N -1 0 574.811 5.194 40 0 KKABRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)ccc1Cl ZINC000409159410 1072688606 /nfs/dbraw/zinc/68/86/06/1072688606.db2.gz ZXWKKFHBNLYUQS-UUYOSTAYSA-N -1 0 568.991 5.458 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000409386179 1072688617 /nfs/dbraw/zinc/68/86/17/1072688617.db2.gz LMSCBGLIOHIGIF-FCHUYYIVSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385975 1072689087 /nfs/dbraw/zinc/68/90/87/1072689087.db2.gz MXKQKELMCOILKL-XKZIYDEJSA-N -1 0 549.674 5.716 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)[O-])cc1C ZINC000409384798 1072696241 /nfs/dbraw/zinc/69/62/41/1072696241.db2.gz FSKRCXNNDIEXEW-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384501 1072697398 /nfs/dbraw/zinc/69/73/98/1072697398.db2.gz CWOFGOPZTXRZPA-HAHDFKILSA-N -1 0 536.675 6.156 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383320 1072702425 /nfs/dbraw/zinc/70/24/25/1072702425.db2.gz WCUUWGVURZKGOT-PMACEKPBSA-N -1 0 638.300 6.505 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409380735 1072716423 /nfs/dbraw/zinc/71/64/23/1072716423.db2.gz CGLXJKXFKVSKPY-VQTJNVASSA-N -1 0 682.751 6.614 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)c(OC)c1 ZINC000409175382 1072717384 /nfs/dbraw/zinc/71/73/84/1072717384.db2.gz YIJCHCUSBFMXKB-UHFFFAOYSA-N -1 0 541.478 5.683 40 0 KKABRM COc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388369 1072738439 /nfs/dbraw/zinc/73/84/39/1072738439.db2.gz UNKRRRDGFVMYDL-LEWJYISDSA-N -1 0 599.436 5.207 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 ZINC000409388267 1072739473 /nfs/dbraw/zinc/73/94/73/1072739473.db2.gz VFYNINXLCQCDDH-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cc(Cl)ccc1Cl ZINC000409169756 1072747946 /nfs/dbraw/zinc/74/79/46/1072747946.db2.gz ZFNBJGMNMWZVLT-UHFFFAOYSA-N -1 0 559.802 6.267 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1C ZINC000409412094 1072789806 /nfs/dbraw/zinc/78/98/06/1072789806.db2.gz RAJDOPQVPJMAGX-OAQYLSRUSA-N -1 0 562.091 6.501 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4)c3)cc2)cc1 ZINC000409411902 1072792692 /nfs/dbraw/zinc/79/26/92/1072792692.db2.gz NEJQHGGMUDOTDL-UHFFFAOYSA-N -1 0 586.091 5.511 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)cc1 ZINC000409411884 1072792789 /nfs/dbraw/zinc/79/27/89/1072792789.db2.gz MWDRNXBWCBKMQU-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000409411657 1072793324 /nfs/dbraw/zinc/79/33/24/1072793324.db2.gz YQJSQHKROITNMY-UHFFFAOYSA-N -1 0 562.091 5.982 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c1)CCCC2 ZINC000409411433 1072795969 /nfs/dbraw/zinc/79/59/69/1072795969.db2.gz WPRBBEZNHIEKQQ-UHFFFAOYSA-N -1 0 547.098 6.127 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1C ZINC000409411168 1072798800 /nfs/dbraw/zinc/79/88/00/1072798800.db2.gz DZMMWYBJMGGNAX-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000409411161 1072798922 /nfs/dbraw/zinc/79/89/22/1072798922.db2.gz DTOCLYIZCYRCOO-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c1)CCCC2 ZINC000409410761 1072800063 /nfs/dbraw/zinc/80/00/63/1072800063.db2.gz PLLGZFLWJYAEMW-UHFFFAOYSA-N -1 0 519.044 5.510 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1 ZINC000409410876 1072801288 /nfs/dbraw/zinc/80/12/88/1072801288.db2.gz RSGMAUDYLZFNQP-NRFANRHFSA-N -1 0 562.091 6.501 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 ZINC000409410894 1072802308 /nfs/dbraw/zinc/80/23/08/1072802308.db2.gz RYZYHVVGLCLQGX-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)cc1 ZINC000409410694 1072802887 /nfs/dbraw/zinc/80/28/87/1072802887.db2.gz OMOFAJJMGPEMDK-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c(C)c1 ZINC000409410288 1072806365 /nfs/dbraw/zinc/80/63/65/1072806365.db2.gz MDAZEXJXNGNSFW-UHFFFAOYSA-N -1 0 620.152 6.964 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c1 ZINC000409410261 1072806475 /nfs/dbraw/zinc/80/64/75/1072806475.db2.gz LUFGXVBQGUIWGX-UHFFFAOYSA-N -1 0 514.228 6.117 40 0 KKABRM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1C ZINC000409409450 1072809871 /nfs/dbraw/zinc/80/98/71/1072809871.db2.gz PAYTWRVBLBJEEO-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)cc1 ZINC000409409161 1072811421 /nfs/dbraw/zinc/81/14/21/1072811421.db2.gz NLZKBVVRGFHVCX-UHFFFAOYSA-N -1 0 619.643 5.592 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000409408825 1072814284 /nfs/dbraw/zinc/81/42/84/1072814284.db2.gz LTMIANBKEUZALU-UHFFFAOYSA-N -1 0 634.563 5.945 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409178229 1072817902 /nfs/dbraw/zinc/81/79/02/1072817902.db2.gz FTCFYWHVHKSJFV-UHFFFAOYSA-N -1 0 646.143 5.001 40 0 KKABRM CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000409407775 1072819680 /nfs/dbraw/zinc/81/96/80/1072819680.db2.gz HNXQRNXCJKEBLQ-UHFFFAOYSA-N -1 0 500.951 6.134 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)cc(C)c4)c3)cc2)c(OC)c1 ZINC000409407769 1072819916 /nfs/dbraw/zinc/81/99/16/1072819916.db2.gz HLZJUCNEUCVYNL-UHFFFAOYSA-N -1 0 630.144 5.828 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000409189008 1072879028 /nfs/dbraw/zinc/87/90/28/1072879028.db2.gz MRWAAHNZBZNTFH-CIAFOILYSA-N -1 0 544.810 6.621 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409188133 1072883542 /nfs/dbraw/zinc/88/35/42/1072883542.db2.gz AYHOJEDZMVZEIM-LPYMAVHISA-N -1 0 544.412 6.910 40 0 KKABRM CN(C(=O)OC(C)(C)C)c1ccccc1C(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000644163862 1072911152 /nfs/dbraw/zinc/91/11/52/1072911152.db2.gz KQKHWDVZCOIJQI-MUUNZHRXSA-N -1 0 601.700 5.950 40 0 KKABRM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)OCc1ccc(CC(=O)[O-])cc1 ZINC000150379456 1072920223 /nfs/dbraw/zinc/92/02/23/1072920223.db2.gz MYBBKBVICPSRMD-SANMLTNESA-N -1 0 642.499 5.971 40 0 KKABRM C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)NC[C@@H](NC(=O)CCC(=O)[O-])c1ccccc1 ZINC001529040332 1072924036 /nfs/dbraw/zinc/92/40/36/1072924036.db2.gz NNTPEWZUKRSTMM-OIWJDNQRSA-N -1 0 616.759 5.249 40 0 KKABRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)ccc1Cl ZINC000409198213 1072930911 /nfs/dbraw/zinc/93/09/11/1072930911.db2.gz ZZDOJJIXDUUPFW-MTJSOVHGSA-N -1 0 554.964 5.150 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000409222220 1072994491 /nfs/dbraw/zinc/99/44/91/1072994491.db2.gz WEVWJGNNGORGSF-YDZHTSKRSA-N -1 0 509.967 5.862 40 0 KKABRM Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000409220952 1073002464 /nfs/dbraw/zinc/00/24/64/1073002464.db2.gz IIJPAFYPTABWQF-WSDLNYQXSA-N -1 0 511.361 5.672 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409229381 1073021751 /nfs/dbraw/zinc/02/17/51/1073021751.db2.gz OFUZYTXIEWNOKJ-WSDLNYQXSA-N -1 0 551.393 5.136 40 0 KKABRM Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000409235363 1073045251 /nfs/dbraw/zinc/04/52/51/1073045251.db2.gz PANNOAFLIDAUOS-WSDLNYQXSA-N -1 0 600.263 5.890 40 0 KKABRM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000409246107 1073078378 /nfs/dbraw/zinc/07/83/78/1073078378.db2.gz FAOAUCXIKCWIRE-WPWMEQJKSA-N -1 0 549.583 5.211 40 0 KKABRM O=C([O-])c1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 ZINC000409244281 1073089546 /nfs/dbraw/zinc/08/95/46/1073089546.db2.gz AOOBSERWVHZBAO-LPYMAVHISA-N -1 0 522.966 5.292 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409237671 1073125448 /nfs/dbraw/zinc/12/54/48/1073125448.db2.gz BBPGBTFAWZUEGX-WSDLNYQXSA-N -1 0 635.863 6.467 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409250043 1073137528 /nfs/dbraw/zinc/13/75/28/1073137528.db2.gz MDWYYGPNNZUGRD-ZVHZXABRSA-N -1 0 669.472 5.061 40 0 KKABRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409250111 1073138034 /nfs/dbraw/zinc/13/80/34/1073138034.db2.gz WBGOOJSULBAXHD-CIAFOILYSA-N -1 0 659.287 5.029 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 ZINC000409251948 1073190023 /nfs/dbraw/zinc/19/00/23/1073190023.db2.gz RHQRNECYVMWYHK-WSDLNYQXSA-N -1 0 601.862 6.055 40 0 KKABRM Cc1ccc(-n2c([N-]S(=O)(=O)c3ccc(F)cc3)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 ZINC000006142882 1073202203 /nfs/dbraw/zinc/20/22/03/1073202203.db2.gz KCIBLAUHWIIDFD-UHFFFAOYSA-N -1 0 586.670 5.963 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc5ccccc54)C3=O)o2)cc1Cl ZINC000409275004 1073303598 /nfs/dbraw/zinc/30/35/98/1073303598.db2.gz RXLNQWKFONSYJH-QRVIBDJDSA-N -1 0 532.961 6.126 40 0 KKABRM CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C(=O)[O-] ZINC000252515057 291536073 /nfs/dbraw/zinc/53/60/73/291536073.db2.gz GKZSILIAFXNPRA-WBLNUUHESA-N -1 0 514.747 6.631 40 0 biogenic,in-vitro KKABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 ZINC000224506675 193951828 /nfs/dbraw/zinc/95/18/28/193951828.db2.gz SHXAJOAHEMYCDH-PKTZIBPZSA-N -1 0 519.424 5.510 40 0 KKABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)o2)c1 ZINC000225536454 193969663 /nfs/dbraw/zinc/96/96/63/193969663.db2.gz TVXPWFJSGIDRGI-IZZNHLLZSA-N -1 0 512.591 5.041 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(I)c1 ZINC000409382117 195514069 /nfs/dbraw/zinc/51/40/69/195514069.db2.gz KZYGROOFQSJILP-PMACEKPBSA-N -1 0 695.306 5.803 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634184 195479504 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553625788 /nfs/dbraw/zinc/62/57/88/553625788.db2.gz QMZGWKCVRZILCK-UHFFFAOYSA-N -1 0 516.575 5.041 40 0 KKABRM Cc1c(C)c2c(c(C)c1Oc1coc3cc([O-])ccc3c1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382570 553635257 /nfs/dbraw/zinc/63/52/57/553635257.db2.gz BNDJSXGDRHCEBG-ZYURWWFDSA-N -1 0 590.845 10.739 40 0 KKABRM O=C([O-])[C@@H](c1ccccc1)[N@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000073633177 553653815 /nfs/dbraw/zinc/65/38/15/553653815.db2.gz GIBGVQDEBGNPBN-MUUNZHRXSA-N -1 0 505.536 7.113 40 0 KKABRM CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)c2)cc1 ZINC000020047630 553670164 /nfs/dbraw/zinc/67/01/64/553670164.db2.gz YHYCEIGSXVWFFZ-UHFFFAOYSA-N -1 0 518.660 6.330 40 0 KKABRM CC[C@H](CCc1ccc(C)c(O)c1C(=O)[O-])[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C ZINC000085551238 553683709 /nfs/dbraw/zinc/68/37/09/553683709.db2.gz PUHPUNCBWZEKHZ-GOYHBJCLSA-N -1 0 604.825 6.232 40 0 biogenic,in-vitro KKABRM 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COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000030849781 553857617 /nfs/dbraw/zinc/85/76/17/553857617.db2.gz WJMDTFWHBATFLI-XMMPIXPASA-N -1 0 501.048 5.975 40 0 KKABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1OC ZINC000030872936 553860526 /nfs/dbraw/zinc/86/05/26/553860526.db2.gz USRWEBGYWXXXPF-QGZVFWFLSA-N -1 0 503.020 5.266 40 0 KKABRM COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccccc6C(=O)[O-])o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000097972317 553966594 /nfs/dbraw/zinc/96/65/94/553966594.db2.gz JCRPWZLGAUCHCH-JLHDDXNDSA-N -1 0 560.631 5.286 40 0 KKABRM CCOc1ccc(N2C(=O)[C@]3(c4ccccc4)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000033933836 553977613 /nfs/dbraw/zinc/97/76/13/553977613.db2.gz CSPMPBHDTIPGRZ-LBRLCBGXSA-N -1 0 520.585 5.467 40 0 KKABRM COC(=O)[C@]([N-]c1nc2ccc(Br)cc2s1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000098005155 554057186 /nfs/dbraw/zinc/05/71/86/554057186.db2.gz IMUKLKXDSKTNKB-QGZVFWFLSA-N -1 0 557.175 5.639 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(Cl)c(Cl)c3)[C@H]2C)cc1OC ZINC000098007957 554065085 /nfs/dbraw/zinc/06/50/85/554065085.db2.gz UROIJQKEPLDXEN-HVGVKYOCSA-N -1 0 551.264 7.406 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]23)cc1 ZINC000098045424 554131560 /nfs/dbraw/zinc/13/15/60/554131560.db2.gz IWBHLJZBWDLBPI-MDAVEWACSA-N -1 0 661.710 6.591 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000098046029 554135221 /nfs/dbraw/zinc/13/52/21/554135221.db2.gz SSHXXUAFADCTCG-VJTSUQJLSA-N -1 0 626.298 5.427 40 0 KKABRM COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000098047131 554146999 /nfs/dbraw/zinc/14/69/99/554146999.db2.gz JOACHICAIRKNJZ-IUGBQFMMSA-N -1 0 608.470 5.347 40 0 KKABRM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000100007989 554179289 /nfs/dbraw/zinc/17/92/89/554179289.db2.gz OAZYRWVQXGGUJG-UHFFFAOYSA-N -1 0 557.047 5.352 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl ZINC000100008136 554179290 /nfs/dbraw/zinc/17/92/90/554179290.db2.gz BXJAYZIGPOEYIQ-HWKANZROSA-N -1 0 548.640 5.098 40 0 KKABRM CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000100008204 554179522 /nfs/dbraw/zinc/17/95/22/554179522.db2.gz PGUKUJVAKYLGRQ-UHFFFAOYSA-N -1 0 544.265 5.099 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000100008675 554180021 /nfs/dbraw/zinc/18/00/21/554180021.db2.gz YGNLTCFQOWOICI-UHFFFAOYSA-N -1 0 548.256 5.555 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000100008612 554180027 /nfs/dbraw/zinc/18/00/27/554180027.db2.gz FVTNFIXQGQTLGO-UHFFFAOYSA-N -1 0 534.229 5.704 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000100008665 554180037 /nfs/dbraw/zinc/18/00/37/554180037.db2.gz BPCBTAHJDSQBDX-UHFFFAOYSA-N -1 0 571.472 5.453 40 0 KKABRM CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 ZINC000100008797 554180357 /nfs/dbraw/zinc/18/03/57/554180357.db2.gz HWHJNSXGMSAFGF-JTQLQIEISA-N -1 0 530.238 5.214 40 0 KKABRM CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000100090219 554210734 /nfs/dbraw/zinc/21/07/34/554210734.db2.gz NLICHEJPTYAWJX-UHFFFAOYSA-N -1 0 611.554 5.469 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(F)cc3)[C@@H]3CCc5ccccc5[C@H]3N=4)o2)cc1Cl ZINC000100140689 554227946 /nfs/dbraw/zinc/22/79/46/554227946.db2.gz RMMVAJBTTREWPU-JKWMSCQQSA-N -1 0 585.056 6.016 40 0 KKABRM COc1cc2c(c(OC)c1)[C@@H](NC(=O)OCC1c3ccccc3-c3ccccc31)c1ccc(OCC(=O)[O-])cc1CC2 ZINC000100257723 554264687 /nfs/dbraw/zinc/26/46/87/554264687.db2.gz FRKBVZYHIZJWAP-XIFFEERXSA-N -1 0 565.622 5.894 40 0 KKABRM CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100308716 554297591 /nfs/dbraw/zinc/29/75/91/554297591.db2.gz BJWNOKFFESQYNH-UHFFFAOYSA-N -1 0 554.466 6.152 40 0 KKABRM O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310287 554300263 /nfs/dbraw/zinc/30/02/63/554300263.db2.gz QUQVBQRGFYRJRV-UHFFFAOYSA-N -1 0 518.161 5.743 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(Br)cc1 ZINC000100310248 554300219 /nfs/dbraw/zinc/30/02/19/554300219.db2.gz VEMHMTRYHGRTSL-UHFFFAOYSA-N -1 0 547.228 5.852 40 0 KKABRM O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310880 554300593 /nfs/dbraw/zinc/30/05/93/554300593.db2.gz UTJQTEKAIYCXTR-UHFFFAOYSA-N -1 0 532.803 5.508 40 0 KKABRM Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100311394 554301008 /nfs/dbraw/zinc/30/10/08/554301008.db2.gz CKECUURASHQOIQ-UHFFFAOYSA-N -1 0 546.830 5.817 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053297994 554332906 /nfs/dbraw/zinc/33/29/06/554332906.db2.gz NLEOOUHWQXCVAE-QRVIBDJDSA-N -1 0 509.967 5.862 40 0 KKABRM CC[C@@H](C)Oc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccc(OC)c(OC)c3)CC2=Nc2ccccc2N1C(=O)CCC(=O)[O-] ZINC000100426606 554388714 /nfs/dbraw/zinc/38/87/14/554388714.db2.gz MSAZXDIFZLFFSS-PYBSCVBRSA-N -1 0 598.696 7.296 40 0 KKABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cc(Br)cc(Br)c2I)c1 ZINC000059825585 554431956 /nfs/dbraw/zinc/43/19/56/554431956.db2.gz PRUJSAVKDGDDIX-UHFFFAOYSA-N -1 0 559.379 5.420 40 0 KKABRM O=C([O-])[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000059803977 554430585 /nfs/dbraw/zinc/43/05/85/554430585.db2.gz LCDUPKDPUSBXAY-QNGWXLTQSA-N -1 0 619.721 7.258 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 ZINC000059881771 554457171 /nfs/dbraw/zinc/45/71/71/554457171.db2.gz RHCDATROZMNGPH-UHFFFAOYSA-N -1 0 553.105 7.002 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059885552 554464862 /nfs/dbraw/zinc/46/48/62/554464862.db2.gz YTMSRRBOPBWERC-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000060028595 554493743 /nfs/dbraw/zinc/49/37/43/554493743.db2.gz HHXUZWPCHBLNJW-UHFFFAOYSA-N -1 0 591.498 5.023 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)cc1C ZINC000060028820 554495979 /nfs/dbraw/zinc/49/59/79/554495979.db2.gz XFXSRFZGJGVYPB-UHFFFAOYSA-N -1 0 590.145 7.560 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(Cl)c3)cc2)c(OC)c1 ZINC000060042847 554497034 /nfs/dbraw/zinc/49/70/34/554497034.db2.gz UKQQFNGUPKEYNY-UHFFFAOYSA-N -1 0 616.117 5.520 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)cc2)c(OC)c1 ZINC000060060241 554498708 /nfs/dbraw/zinc/49/87/08/554498708.db2.gz YJOGFOUNCNUSMG-UHFFFAOYSA-N -1 0 543.645 5.320 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)c1 ZINC000060060377 554498943 /nfs/dbraw/zinc/49/89/43/554498943.db2.gz WZZPLTYPJYGSCN-UHFFFAOYSA-N -1 0 564.685 5.928 40 0 KKABRM COc1cc(/C=C/C(=O)Nc2nc(CC(=O)[O-])cs2)cc(Br)c1OCc1ccc(C)cc1 ZINC000062715548 554508106 /nfs/dbraw/zinc/50/81/06/554508106.db2.gz QDWOKKLPBLTMOI-BQYQJAHWSA-N -1 0 517.401 5.081 40 0 KKABRM Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)NCCS(=O)(=O)[O-])cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1 ZINC000068197793 554538451 /nfs/dbraw/zinc/53/84/51/554538451.db2.gz HKJMCBYPVCGZFB-LDLOPFEMSA-N -1 0 702.917 8.826 40 0 KKABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)cc2)nc(C)n1 ZINC000101036816 554566047 /nfs/dbraw/zinc/56/60/47/554566047.db2.gz AWVAAXYZHVOFPV-UHFFFAOYSA-N -1 0 606.133 5.526 40 0 KKABRM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@@]2(C1)S/C(=C\c1cccs1)C(=O)N2c1nc2ccccc2s1 ZINC000101652453 554817116 /nfs/dbraw/zinc/81/71/16/554817116.db2.gz OCFHQTCIANHAND-DNQIBQKISA-N -1 0 554.700 5.665 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1cccs1 ZINC000101935984 554852040 /nfs/dbraw/zinc/85/20/40/554852040.db2.gz CAFPQJOSWRNKKS-MZANGIHLSA-N -1 0 617.104 5.609 40 0 KKABRM CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102747619 555041421 /nfs/dbraw/zinc/04/14/21/555041421.db2.gz DMWNFBDNJMRPTL-DYIKCSJPSA-N -1 0 520.585 5.715 40 0 KKABRM C[C@@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)C1=C([O-])c1ccccc1 ZINC000102787404 555068023 /nfs/dbraw/zinc/06/80/23/555068023.db2.gz IQGSLXAQJQRQTL-YKAGIRRDSA-N -1 0 542.223 6.232 40 0 KKABRM CC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102937296 555165243 /nfs/dbraw/zinc/16/52/43/555165243.db2.gz JNGFOQBQKYDLNZ-POURPWNDSA-N -1 0 517.537 5.475 40 0 KKABRM CC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102937294 555165288 /nfs/dbraw/zinc/16/52/88/555165288.db2.gz JNGFOQBQKYDLNZ-BHBYDHKZSA-N -1 0 517.537 5.475 40 0 KKABRM O=C(Nc1ccc(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102950535 555172982 /nfs/dbraw/zinc/17/29/82/555172982.db2.gz MFWDEFRHVJZVHJ-OZXSUGGESA-N -1 0 518.352 6.065 40 0 KKABRM Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102958972 555174603 /nfs/dbraw/zinc/17/46/03/555174603.db2.gz MPZDCDNOZWMXGR-DHIFEGFHSA-N -1 0 533.624 6.655 40 0 KKABRM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@@H]3OC(=O)c4ccccc43)sc2c1 ZINC000102980520 555187614 /nfs/dbraw/zinc/18/76/14/555187614.db2.gz GWGHYOBSEXVFNQ-SHQCIBLASA-N -1 0 520.566 5.676 40 0 KKABRM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C5C(=Cc6ccc(Cl)cc6)CCC[C@H]5[C@H]4c4ccc(Cl)cc4)c=3c2=O)cc1 ZINC000103254706 555345361 /nfs/dbraw/zinc/34/53/61/555345361.db2.gz WPEPQBCAOGIBPU-QUIGWFOBSA-N -1 0 627.532 6.418 40 0 KKABRM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000103644549 555460501 /nfs/dbraw/zinc/46/05/01/555460501.db2.gz OCCQNUCUDHNMTI-UHFFFAOYSA-N -1 0 528.211 5.743 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3[C@@]2(C)C(=O)[C@H](O)[C@H]2[C@@H](C)C(=O)CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000514287767 560035990 /nfs/dbraw/zinc/03/59/90/560035990.db2.gz UBJNORSUSWIGIG-CJHPXVOBSA-N -1 0 528.686 5.053 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)[C@H]1O ZINC000230077432 560036122 /nfs/dbraw/zinc/03/61/22/560036122.db2.gz SLLMHUNWRZOHCM-ZSIQUWNOSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 ZINC000199337157 562872948 /nfs/dbraw/zinc/87/29/48/562872948.db2.gz WKDKAVKAQXVFJV-DEOSSOPVSA-N -1 0 558.722 8.460 40 0 in-vitro KKABRM C[C@@H](CC(C)(C)c1ccccc1)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000222593041 571374458 /nfs/dbraw/zinc/37/44/58/571374458.db2.gz RUEGWTVMXNDYQY-ZDUSSCGKSA-N -1 0 513.472 5.132 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc(C(C)=O)c1 ZINC000104299228 571378711 /nfs/dbraw/zinc/37/87/11/571378711.db2.gz SAROOZQRVYDQIX-UHFFFAOYSA-N -1 0 541.427 5.538 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(OC)cc1 ZINC000104299208 571378750 /nfs/dbraw/zinc/37/87/50/571378750.db2.gz ZHLFVMXCAPKAGO-UHFFFAOYSA-N -1 0 529.416 5.344 40 0 KKABRM O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc21 ZINC000104406781 571380891 /nfs/dbraw/zinc/38/08/91/571380891.db2.gz HZBGYNWPELWMSU-UHFFFAOYSA-N -1 0 535.090 6.885 40 0 KKABRM O=C([O-])c1ccc2c(c1)[C@H]1[C@@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000104647785 571382342 /nfs/dbraw/zinc/38/23/42/571382342.db2.gz BXZNFNNRNHSIMT-JCTDHXFVSA-N -1 0 525.970 6.240 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656701 571384115 /nfs/dbraw/zinc/38/41/15/571384115.db2.gz JPCPROVVPUVVQF-OBDCIHEFSA-N -1 0 595.076 5.939 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6cccc(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104657970 571384432 /nfs/dbraw/zinc/38/44/32/571384432.db2.gz HHTRAUDIFXBUEZ-MRWVFDTMSA-N -1 0 590.657 5.294 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658128 571384564 /nfs/dbraw/zinc/38/45/64/571384564.db2.gz QHPIHWVROBZHOY-DJTCXORXSA-N -1 0 609.929 5.457 40 0 KKABRM O=c1/c(=C\c2cc(Br)cc(Cl)c2[O-])sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104659177 571384780 /nfs/dbraw/zinc/38/47/80/571384780.db2.gz GIIOOWNXFQTIPT-JGTYQCAFSA-N -1 0 549.877 5.440 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc2ccccc2c(Br)c1OC ZINC000105309180 571395442 /nfs/dbraw/zinc/39/54/42/571395442.db2.gz JXMCZOWWAQUUEV-UHFFFAOYSA-N -1 0 556.511 5.316 40 0 KKABRM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)ccc21 ZINC000222772938 571395669 /nfs/dbraw/zinc/39/56/69/571395669.db2.gz CKTKTDBTIVLSFF-UHFFFAOYSA-N -1 0 546.461 6.026 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc2Cl)c1 ZINC000105347429 571403427 /nfs/dbraw/zinc/40/34/27/571403427.db2.gz CVXVLWNTLUUSPB-UHFFFAOYSA-N -1 0 538.025 5.533 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 ZINC000105820759 571408842 /nfs/dbraw/zinc/40/88/42/571408842.db2.gz BEOHEOFYKUCKRG-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 ZINC000106080658 571411171 /nfs/dbraw/zinc/41/11/71/571411171.db2.gz NWZKIKQJYOYUJK-UHFFFAOYSA-N -1 0 543.925 6.419 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 ZINC000106063382 571411245 /nfs/dbraw/zinc/41/12/45/571411245.db2.gz BECZEWVOSUJURF-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000106281900 571411778 /nfs/dbraw/zinc/41/17/78/571411778.db2.gz OPZRGVVCZGFLKK-UHFFFAOYSA-N -1 0 623.753 5.209 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c1 ZINC000106333027 571411961 /nfs/dbraw/zinc/41/19/61/571411961.db2.gz SQMWAESNMFMECS-UHFFFAOYSA-N -1 0 554.837 5.923 40 0 KKABRM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057459 571426721 /nfs/dbraw/zinc/42/67/21/571426721.db2.gz JDNYPPNBSOZMLG-VWLOTQADSA-N -1 0 511.087 6.518 40 0 KKABRM Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000108973104 571427861 /nfs/dbraw/zinc/42/78/61/571427861.db2.gz XXRGYSQIJCRJNN-UHFFFAOYSA-N -1 0 604.537 5.937 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)cc1C ZINC000109028041 571428088 /nfs/dbraw/zinc/42/80/88/571428088.db2.gz FVDYZYUGPHALNP-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)c(C)c1 ZINC000109077549 571428390 /nfs/dbraw/zinc/42/83/90/571428390.db2.gz SMRZQBYFIDZVSA-UHFFFAOYSA-N -1 0 618.564 6.773 40 0 KKABRM 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571496208 /nfs/dbraw/zinc/49/62/08/571496208.db2.gz SPEDGLOFOVODOH-UHFFFAOYSA-N -1 0 687.796 6.439 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)c1 ZINC000224226653 571501291 /nfs/dbraw/zinc/50/12/91/571501291.db2.gz WFZVMNUMCWVEQW-UHFFFAOYSA-N -1 0 513.059 5.236 40 0 KKABRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 ZINC000150454523 571503943 /nfs/dbraw/zinc/50/39/43/571503943.db2.gz IPBYXGLZTCNLBR-UHFFFAOYSA-N -1 0 631.151 5.654 40 0 KKABRM CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1)c1ccccc1F ZINC000150454518 571503956 /nfs/dbraw/zinc/50/39/56/571503956.db2.gz VHVVRPDUQAZUHA-UHFFFAOYSA-N -1 0 685.121 6.364 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000150468806 571508463 /nfs/dbraw/zinc/50/84/63/571508463.db2.gz BSSMAABSZJOLLZ-MHOJUSMGSA-N -1 0 692.401 6.872 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000150468803 571508505 /nfs/dbraw/zinc/50/85/05/571508505.db2.gz BSSMAABSZJOLLZ-HNAZSKOPSA-N -1 0 692.401 6.872 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cc(I)ccc1I ZINC000150469061 571508580 /nfs/dbraw/zinc/50/85/80/571508580.db2.gz IZGDYODWAHTJAJ-UHFFFAOYSA-N -1 0 681.913 5.253 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000150614996 571523179 /nfs/dbraw/zinc/52/31/79/571523179.db2.gz VJGYOFHYXXGECT-FQWZWQHVSA-N -1 0 629.065 5.686 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2Cl)c1C ZINC000223690406 571527551 /nfs/dbraw/zinc/52/75/51/571527551.db2.gz KZTACRYVUVAIOA-UHFFFAOYSA-N -1 0 515.075 5.864 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCOc2ccccc2C(C)(C)C)ccc1Cl ZINC000223690179 571527614 /nfs/dbraw/zinc/52/76/14/571527614.db2.gz DNLCZYOLXPUYCW-UHFFFAOYSA-N -1 0 501.048 5.556 40 0 KKABRM CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000224351084 571528272 /nfs/dbraw/zinc/52/82/72/571528272.db2.gz UWZHXTRQACIEIO-LOSJGSFVSA-N -1 0 504.011 6.433 40 0 KKABRM CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000150663867 571528446 /nfs/dbraw/zinc/52/84/46/571528446.db2.gz DKIRZVVHIJMLBK-COCZKOEFSA-N -1 0 814.017 8.883 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(I)c([O-])c(I)c3)sc2=N1 ZINC000163458599 571535670 /nfs/dbraw/zinc/53/56/70/571535670.db2.gz QECGHRGLMSIEAK-IGSWSUAKSA-N -1 0 742.417 5.617 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)cc(Br)c3[O-])sc2=N1 ZINC000163464965 571535889 /nfs/dbraw/zinc/53/58/89/571535889.db2.gz VUHSXUYPRFHKSP-MFUBYVTQSA-N -1 0 648.417 5.933 40 0 KKABRM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000223778441 571542607 /nfs/dbraw/zinc/54/26/07/571542607.db2.gz 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572221645 /nfs/dbraw/zinc/22/16/45/572221645.db2.gz PUWLYXOYEMAQOP-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)c(C)c1 ZINC000408546068 572221655 /nfs/dbraw/zinc/22/16/55/572221655.db2.gz QCVRFRCHXGOXDB-UHFFFAOYSA-N -1 0 532.493 5.682 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1Cl ZINC000408546169 572222229 /nfs/dbraw/zinc/22/22/29/572222229.db2.gz RCQOEYLGEISVKN-UHFFFAOYSA-N -1 0 548.064 5.674 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)c1C ZINC000408546247 572222682 /nfs/dbraw/zinc/22/26/82/572222682.db2.gz DBZSSWAEYNEVCU-UHFFFAOYSA-N -1 0 532.493 5.682 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c(C)c1 ZINC000408546533 572223206 /nfs/dbraw/zinc/22/32/06/572223206.db2.gz FDDJDIXBUPOYHO-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)c2ccc(F)cc2)cc1 ZINC000408546806 572224149 /nfs/dbraw/zinc/22/41/49/572224149.db2.gz GNQCJLKRSDDXPF-UHFFFAOYSA-N -1 0 627.716 5.176 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408546828 572224269 /nfs/dbraw/zinc/22/42/69/572224269.db2.gz WJDFZWGCBWGTKC-UHFFFAOYSA-N -1 0 576.483 5.847 40 0 KKABRM COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c1 ZINC000408547292 572225162 /nfs/dbraw/zinc/22/51/62/572225162.db2.gz YLBWWXNSNJSFDT-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408547278 572225339 /nfs/dbraw/zinc/22/53/39/572225339.db2.gz YDYLIOKSFAYTSX-UHFFFAOYSA-N -1 0 529.898 6.111 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2C)ccc1Cl ZINC000408549358 572231454 /nfs/dbraw/zinc/23/14/54/572231454.db2.gz YFRNEOITJMTLTI-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccc(C)cc1 ZINC000408558724 572246047 /nfs/dbraw/zinc/24/60/47/572246047.db2.gz KDYJHONZMCRDMS-UHFFFAOYSA-N -1 0 523.010 6.502 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1c(Cl)cccc1Cl ZINC000408564000 572250140 /nfs/dbraw/zinc/25/01/40/572250140.db2.gz BXWQIXRFUSCVQV-UHFFFAOYSA-N -1 0 559.446 5.669 40 0 KKABRM O=C([O-])c1cc(N(Cc2ccccc2OCc2ccc(F)cc2)C(=O)c2ccccc2)ccc1N1CCOCC1 ZINC000408565111 572251773 /nfs/dbraw/zinc/25/17/73/572251773.db2.gz HRKLEVPPDHXLKS-UHFFFAOYSA-N -1 0 540.591 5.787 40 0 KKABRM COc1cccc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccccc1Cl ZINC000408565512 572252782 /nfs/dbraw/zinc/25/27/82/572252782.db2.gz LFQCNOKMFGOBMF-UHFFFAOYSA-N -1 0 525.001 5.016 40 0 KKABRM COc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1C ZINC000408568328 572254806 /nfs/dbraw/zinc/25/48/06/572254806.db2.gz TVHRLKMXIAHNOY-UHFFFAOYSA-N -1 0 566.654 5.964 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(Cl)cc1 ZINC000408568780 572255171 /nfs/dbraw/zinc/25/51/71/572255171.db2.gz UPBMGHMHSCJSHM-UHFFFAOYSA-N -1 0 525.001 5.016 40 0 KKABRM CC(=O)N(Cc1c(OCc2ccccc2)ccc2ccccc21)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408568937 572255363 /nfs/dbraw/zinc/25/53/63/572255363.db2.gz VHZIZBMDNOQTKM-UHFFFAOYSA-N -1 0 510.590 5.507 40 0 KKABRM CC(=O)N(Cc1cc(Br)ccc1OCc1ccccc1Cl)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408569678 572255837 /nfs/dbraw/zinc/25/58/37/572255837.db2.gz WVMUIAQZBCFIDA-UHFFFAOYSA-N -1 0 573.871 5.769 40 0 KKABRM CC[C@](CCCCOC(=O)[C@H](C)c1ccc(C(=O)c2ccccc2)cc1)(OC(=O)CCCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248270951 572257616 /nfs/dbraw/zinc/25/76/16/572257616.db2.gz PZXLLUGJHKEETH-XJSPUTCHSA-N -1 0 762.896 8.650 40 0 KKABRM O=C([O-])c1ccc(CSc2nnc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)n2)cc1 ZINC000408584131 572265611 /nfs/dbraw/zinc/26/56/11/572265611.db2.gz LYEVTULNKVBTGM-UHFFFAOYSA-N -1 0 557.267 6.721 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2)c1 ZINC000408608221 572275386 /nfs/dbraw/zinc/27/53/86/572275386.db2.gz KXOKVDMGXZHOHG-UHFFFAOYSA-N -1 0 525.624 6.754 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408609302 572275704 /nfs/dbraw/zinc/27/57/04/572275704.db2.gz MWPYPMHQDDSNIB-UHFFFAOYSA-N -1 0 533.806 5.747 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408611676 572276641 /nfs/dbraw/zinc/27/66/41/572276641.db2.gz QQXBSDNIJSZNAT-UHFFFAOYSA-N -1 0 525.226 7.044 40 0 KKABRM CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000408612079 572276845 /nfs/dbraw/zinc/27/68/45/572276845.db2.gz YGDZYIRSGUWFML-GOSISDBHSA-N -1 0 503.020 5.473 40 0 KKABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000408613208 572277165 /nfs/dbraw/zinc/27/71/65/572277165.db2.gz VVIFBICNEQGREG-UHFFFAOYSA-N -1 0 514.047 5.492 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc(Br)cc1 ZINC000408614115 572277781 /nfs/dbraw/zinc/27/77/81/572277781.db2.gz YMKZRULBCIQGPU-UHFFFAOYSA-N -1 0 582.232 6.342 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2Cl)c1 ZINC000408616888 572279033 /nfs/dbraw/zinc/27/90/33/572279033.db2.gz CSLGHVVLYROUSC-UHFFFAOYSA-N -1 0 552.018 5.739 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)c1C ZINC000408618512 572280141 /nfs/dbraw/zinc/28/01/41/572280141.db2.gz JVJHGQZRDYVGFA-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408632151 572288443 /nfs/dbraw/zinc/28/84/43/572288443.db2.gz NYEOVLKXGIQXEM-YVLHZVERSA-N -1 0 572.808 5.695 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])n[nH]1 ZINC000408630766 572286626 /nfs/dbraw/zinc/28/66/26/572286626.db2.gz CNBRAISQCBUQMR-PXNMLYILSA-N -1 0 651.239 5.512 40 0 KKABRM CCc1nnc(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])o1 ZINC000408630851 572286696 /nfs/dbraw/zinc/28/66/96/572286696.db2.gz DEWGOFSXIYIGCC-RIYZIHGNSA-N -1 0 500.168 5.635 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)c(C)c1 ZINC000408630886 572286699 /nfs/dbraw/zinc/28/66/99/572286699.db2.gz XNXJSHHFXUHQAG-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)[O-])o1 ZINC000408630990 572286832 /nfs/dbraw/zinc/28/68/32/572286832.db2.gz BLAUFFUOEYIZLI-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631100 572286922 /nfs/dbraw/zinc/28/69/22/572286922.db2.gz BYFZIFYVBVOVBQ-MOSHPQCFSA-N -1 0 530.831 6.859 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)cc(Br)c3OC)C(=O)[O-])n[nH]2)c1 ZINC000408631072 572286941 /nfs/dbraw/zinc/28/69/41/572286941.db2.gz BVEUFZRUIIMIDQ-APSNUPSMSA-N -1 0 571.247 5.240 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408631110 572287016 /nfs/dbraw/zinc/28/70/16/572287016.db2.gz CBUFMNZUFDZJER-YSMPRRRNSA-N -1 0 545.592 6.422 40 0 KKABRM CCCc1nc(SC(=Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631234 572287107 /nfs/dbraw/zinc/28/71/07/572287107.db2.gz GQKYVRPKTSCLIP-MTJSOVHGSA-N -1 0 501.439 6.593 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631175 572287129 /nfs/dbraw/zinc/28/71/29/572287129.db2.gz FRKVVLXMYSWPKM-BOPFTXTBSA-N -1 0 538.363 5.042 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631153 572287149 /nfs/dbraw/zinc/28/71/49/572287149.db2.gz FJAFFQSZWFCFTE-NVMNQCDNSA-N -1 0 620.296 6.474 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408631261 572287251 /nfs/dbraw/zinc/28/72/51/572287251.db2.gz CSOPKSFKZOUFRL-VYYCAZPPSA-N -1 0 596.105 6.831 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631279 572287275 /nfs/dbraw/zinc/28/72/75/572287275.db2.gz CZCRPMMSZQQADW-CFRMEGHHSA-N -1 0 573.454 7.248 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4cccc5ccccc54)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408631264 572287282 /nfs/dbraw/zinc/28/72/82/572287282.db2.gz CUEAXICEBDZNIF-VYYCAZPPSA-N -1 0 539.613 6.439 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C(=O)[O-])o2)c1 ZINC000408631379 572287402 /nfs/dbraw/zinc/28/74/02/572287402.db2.gz DPEREVRLYNIOEH-UNOMPAQXSA-N -1 0 522.564 5.592 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408631417 572287556 /nfs/dbraw/zinc/28/75/56/572287556.db2.gz IOPUCXDSCASNMS-YVNNLAQVSA-N -1 0 597.307 7.891 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408631622 572287676 /nfs/dbraw/zinc/28/76/76/572287676.db2.gz KVBQYSARXPDLKA-JJFYIABZSA-N -1 0 590.858 6.832 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000408631635 572287729 /nfs/dbraw/zinc/28/77/29/572287729.db2.gz ADFUXUHLZLCHHV-MTJSOVHGSA-N -1 0 608.297 7.611 40 0 KKABRM CCOC(=O)c1ccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)n3CC)C(=O)[O-])o2)cc1 ZINC000408631729 572287835 /nfs/dbraw/zinc/28/78/35/572287835.db2.gz BGWODAYZHKILSV-JCMHNJIXSA-N -1 0 523.998 6.273 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000408631666 572287897 /nfs/dbraw/zinc/28/78/97/572287897.db2.gz AHECETZQISGGRG-BKUYFWCQSA-N -1 0 512.381 6.396 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408631839 572287961 /nfs/dbraw/zinc/28/79/61/572287961.db2.gz GRZGUJDKLWZFGG-MRUKODCESA-N -1 0 603.480 7.256 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631798 572287982 /nfs/dbraw/zinc/28/79/82/572287982.db2.gz GKZIWVKVSIINSJ-BKUYFWCQSA-N -1 0 546.432 6.767 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631874 572288168 /nfs/dbraw/zinc/28/81/68/572288168.db2.gz MRRDKSWUEIWROR-MSXFZWOLSA-N -1 0 551.455 7.008 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631923 572288174 /nfs/dbraw/zinc/28/81/74/572288174.db2.gz HFZJDWBLYNQKOO-ROTLSHHCSA-N -1 0 581.481 7.017 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631913 572288196 /nfs/dbraw/zinc/28/81/96/572288196.db2.gz NEICFNFRQHASCF-KSEXSDGBSA-N -1 0 592.888 7.246 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631948 572288308 /nfs/dbraw/zinc/28/83/08/572288308.db2.gz HIZXRNYIVFBIDK-MYYYXRDXSA-N -1 0 549.483 7.493 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000408631967 572288323 /nfs/dbraw/zinc/28/83/23/572288323.db2.gz BUMSAAAUJBXMFJ-MTJSOVHGSA-N -1 0 591.842 7.097 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408632196 572288427 /nfs/dbraw/zinc/28/84/27/572288427.db2.gz OQLFVYKWRCSSBM-CFRMEGHHSA-N -1 0 572.470 6.983 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408632135 572288465 /nfs/dbraw/zinc/28/84/65/572288465.db2.gz NREYDSCTYAJRFI-MFOYZWKCSA-N -1 0 511.781 5.599 40 0 KKABRM O=C([O-])C(=Cc1cc(Cl)ccc1OCc1ccccc1Cl)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632360 572288726 /nfs/dbraw/zinc/28/87/26/572288726.db2.gz DXEXKRUATDMWKL-MTJSOVHGSA-N -1 0 532.836 7.229 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000408632385 572288716 /nfs/dbraw/zinc/28/87/16/572288716.db2.gz FJYMVOVWMQNYLQ-AFPJDJCSSA-N -1 0 642.742 8.265 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408632508 572288863 /nfs/dbraw/zinc/28/88/63/572288863.db2.gz JHIWCKYACLCHIL-RMORIDSASA-N -1 0 587.423 6.452 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)cc(I)c3OCc3ccccc3)C(=O)[O-])o2)c1 ZINC000408632448 572288879 /nfs/dbraw/zinc/28/88/79/572288879.db2.gz IXMPVRDZUPEMEI-JJFYIABZSA-N -1 0 742.329 6.760 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2[nH]1 ZINC000408632622 572288989 /nfs/dbraw/zinc/28/89/89/572288989.db2.gz FWGWLDGLHBMZSH-FBHDLOMBSA-N -1 0 505.810 7.320 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)Sc1nc2ccccc2o1 ZINC000408632669 572289143 /nfs/dbraw/zinc/28/91/43/572289143.db2.gz GQTXTTIWJWSNAW-MTJSOVHGSA-N -1 0 516.800 7.041 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc(Br)c1OC ZINC000408632726 572289155 /nfs/dbraw/zinc/28/91/55/572289155.db2.gz JYPICLICPSBBIF-LSCVHKIXSA-N -1 0 537.388 5.141 40 0 KKABRM O=C([O-])C(=Cc1c(OCc2ccccc2)ccc2ccccc21)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632686 572289157 /nfs/dbraw/zinc/28/91/57/572289157.db2.gz GVVHXYHTMCWCGJ-XYGWBWBKSA-N -1 0 514.006 7.075 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632683 572289194 /nfs/dbraw/zinc/28/91/94/572289194.db2.gz GVPSIBCJOCGQNU-HAHDFKILSA-N -1 0 570.896 7.178 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632818 572289248 /nfs/dbraw/zinc/28/92/48/572289248.db2.gz TVNVYVOJVIVEKD-MYKKPKGFSA-N -1 0 585.900 7.661 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])n[nH]1 ZINC000408632778 572289273 /nfs/dbraw/zinc/28/92/73/572289273.db2.gz SJUWSIVUSKXICG-WQRHYEAKSA-N -1 0 543.051 6.705 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632817 572289288 /nfs/dbraw/zinc/28/92/88/572289288.db2.gz KQTPXWXYXCSPAP-MYYYXRDXSA-N -1 0 593.934 7.602 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc(Br)c1OC ZINC000408632895 572289423 /nfs/dbraw/zinc/28/94/23/572289423.db2.gz KXECBKKSHQMEEB-MFOYZWKCSA-N -1 0 541.807 5.786 40 0 KKABRM Cc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])o1 ZINC000408632878 572289424 /nfs/dbraw/zinc/28/94/24/572289424.db2.gz UOBONWQSBXJNCC-SXGWCWSVSA-N -1 0 620.206 5.384 40 0 KKABRM CC(C)Oc1c(I)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1I ZINC000408632957 572289535 /nfs/dbraw/zinc/28/95/35/572289535.db2.gz IAKWEFWTUFFQJI-SXGWCWSVSA-N -1 0 607.207 6.042 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633023 572289546 /nfs/dbraw/zinc/28/95/46/572289546.db2.gz LBUPMOIHWDPQNG-MYYYXRDXSA-N -1 0 535.597 5.918 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633111 572289689 /nfs/dbraw/zinc/28/96/89/572289689.db2.gz LPAPUWICKHQKFB-ROTLSHHCSA-N -1 0 644.519 6.689 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633049 572289723 /nfs/dbraw/zinc/28/97/23/572289723.db2.gz VKMCEFVJDATRKR-JJFYIABZSA-N -1 0 667.884 6.683 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000408633033 572289726 /nfs/dbraw/zinc/28/97/26/572289726.db2.gz VDEIUDJXOGELGK-MFOYZWKCSA-N -1 0 558.781 5.441 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OC)c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633303 572289915 /nfs/dbraw/zinc/28/99/15/572289915.db2.gz MLAUPFYAHFLXBO-BOPFTXTBSA-N -1 0 541.798 5.449 40 0 KKABRM O=C([O-])C(=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633271 572289952 /nfs/dbraw/zinc/28/99/52/572289952.db2.gz JOJKJQQEMFJSRE-QRVIBDJDSA-N -1 0 565.880 7.108 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633436 572290027 /nfs/dbraw/zinc/29/00/27/572290027.db2.gz MXZRRNJMMNMVPJ-UNOMPAQXSA-N -1 0 508.427 6.285 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633424 572290040 /nfs/dbraw/zinc/29/00/40/572290040.db2.gz MWYHXEAAQHTPIN-ZRGSRPPYSA-N -1 0 561.616 5.508 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408633619 572290277 /nfs/dbraw/zinc/29/02/77/572290277.db2.gz OEXDKFXXBHTQJV-FMCGGJTJSA-N -1 0 559.427 6.857 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633652 572290456 /nfs/dbraw/zinc/29/04/56/572290456.db2.gz OJQHOZRPMJTJCC-MRUKODCESA-N -1 0 742.419 7.699 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633792 572290560 /nfs/dbraw/zinc/29/05/60/572290560.db2.gz PMMRSXXIIZSQNV-YSMPRRRNSA-N -1 0 597.955 8.454 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)[O-])o1 ZINC000408633789 572290642 /nfs/dbraw/zinc/29/06/42/572290642.db2.gz PLYZEAKQVLTLPW-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1OCc1ccccc1F ZINC000408633922 572290814 /nfs/dbraw/zinc/29/08/14/572290814.db2.gz NKPBQENYKVLDMH-MTJSOVHGSA-N -1 0 576.387 6.112 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])o1 ZINC000408633973 572290833 /nfs/dbraw/zinc/29/08/33/572290833.db2.gz QNLYMDVDOZDAKE-WQRHYEAKSA-N -1 0 565.854 7.123 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C(=O)[O-])o2)c1 ZINC000408633977 572290847 /nfs/dbraw/zinc/29/08/47/572290847.db2.gz QOGQHNRYTVULDD-ODLFYWEKSA-N -1 0 519.362 6.538 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)cc(I)c3OCc3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408634026 572290960 /nfs/dbraw/zinc/29/09/60/572290960.db2.gz RCITZKDLUIOUNN-JJFYIABZSA-N -1 0 741.345 6.495 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408634089 572290965 /nfs/dbraw/zinc/29/09/65/572290965.db2.gz OUUVXXVAIPUVQL-UUYOSTAYSA-N -1 0 502.375 6.940 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408634011 572290982 /nfs/dbraw/zinc/29/09/82/572290982.db2.gz QYHWELPHTPVCEP-QQXSKIMKSA-N -1 0 527.602 6.283 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634166 572291107 /nfs/dbraw/zinc/29/11/07/572291107.db2.gz RQOHCCXIQMPCNN-BOPFTXTBSA-N -1 0 571.824 5.458 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408634212 572291194 /nfs/dbraw/zinc/29/11/94/572291194.db2.gz SDJJKFDAVQPDET-AQHIEDMUSA-N -1 0 558.443 6.593 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccccc4Cl)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634233 572291212 /nfs/dbraw/zinc/29/12/12/572291212.db2.gz SKSRNCCFAXUJGO-RMORIDSASA-N -1 0 602.894 6.702 40 0 KKABRM CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)[O-] ZINC000408634317 572291349 /nfs/dbraw/zinc/29/13/49/572291349.db2.gz UFJSZPDCGFEGHM-APSNUPSMSA-N -1 0 590.677 6.540 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634329 572291379 /nfs/dbraw/zinc/29/13/79/572291379.db2.gz ULZLWOOKHCXHSN-QQXSKIMKSA-N -1 0 563.510 7.801 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3cccc(Cl)c3)C(=O)[O-])o2)c1 ZINC000408634327 572291394 /nfs/dbraw/zinc/29/13/94/572291394.db2.gz ULSLMNDHYAFMJC-QRVIBDJDSA-N -1 0 524.982 6.204 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408634419 572291503 /nfs/dbraw/zinc/29/15/03/572291503.db2.gz QYNBQCSFRCCQKK-XKZIYDEJSA-N -1 0 528.417 6.584 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408634441 572291521 /nfs/dbraw/zinc/29/15/21/572291521.db2.gz RGRLAUUWUJOGFC-UCQKPKSFSA-N -1 0 542.444 6.974 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])o1 ZINC000408634500 572291531 /nfs/dbraw/zinc/29/15/31/572291531.db2.gz VLUQFELHLXRWNX-NHDPSOOVSA-N -1 0 746.748 7.405 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634509 572291590 /nfs/dbraw/zinc/29/15/90/572291590.db2.gz VOFBDZOIGGHHAX-NYAPKIOYSA-N -1 0 715.349 7.471 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634699 572291674 /nfs/dbraw/zinc/29/16/74/572291674.db2.gz WOSZHJVGMYHPNQ-MXAYSNPKSA-N -1 0 552.052 6.432 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408634702 572291826 /nfs/dbraw/zinc/29/18/26/572291826.db2.gz WPXWNYSDDARBQK-NTFVMDSBSA-N -1 0 589.069 7.747 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(OCc4ccccc4)ccc4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408634734 572291828 /nfs/dbraw/zinc/29/18/28/572291828.db2.gz WZZLTEAGPIYDPN-PKAZHMFMSA-N -1 0 539.613 6.439 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634752 572291852 /nfs/dbraw/zinc/29/18/52/572291852.db2.gz TYFKDVQBRMRPEL-UCQKPKSFSA-N -1 0 560.890 7.722 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])o1 ZINC000408634886 572291914 /nfs/dbraw/zinc/29/19/14/572291914.db2.gz XQUGKGHWQNSWLJ-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634864 572291919 /nfs/dbraw/zinc/29/19/19/572291919.db2.gz XJBYUQZYEGKDAL-VYYCAZPPSA-N -1 0 561.660 6.096 40 0 KKABRM 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MIIRLVKKDYAPEC-MYYYXRDXSA-N -1 0 582.472 6.404 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408756670 1071637717 /nfs/dbraw/zinc/63/77/17/1071637717.db2.gz SDQNDCUCXZYPJM-HVUZKSCUSA-N -1 0 640.353 5.166 40 0 KKABRM C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002009 1071642359 /nfs/dbraw/zinc/64/23/59/1071642359.db2.gz LNUAJJYXJQUZQK-NQERJWCQSA-N -1 0 662.306 5.134 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409000506 1071648758 /nfs/dbraw/zinc/64/87/58/1071648758.db2.gz TVSBPWJENXYFII-OINPTKSXSA-N -1 0 641.101 5.556 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409000501 1071648768 /nfs/dbraw/zinc/64/87/68/1071648768.db2.gz TVSBPWJENXYFII-FWESEHMYSA-N -1 0 641.101 5.556 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409000629 1071649368 /nfs/dbraw/zinc/64/93/68/1071649368.db2.gz UNDHCCMVPATTRL-GLSAMTQTSA-N -1 0 686.447 5.888 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409016355 1071668370 /nfs/dbraw/zinc/66/83/70/1071668370.db2.gz RNQYEOOVLQBNQH-PLMBTIQCSA-N -1 0 803.071 6.131 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 ZINC000408751267 1071671608 /nfs/dbraw/zinc/67/16/08/1071671608.db2.gz YQCHWCRQGKNZRP-UHFFFAOYSA-N -1 0 804.989 9.896 40 0 KKABRM CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)s1 ZINC000408750603 1071674836 /nfs/dbraw/zinc/67/48/36/1071674836.db2.gz PFVIKDRWPVPMFX-UHFFFAOYSA-N -1 0 815.183 7.442 40 0 KKABRM COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c1 ZINC000408751107 1071672268 /nfs/dbraw/zinc/67/22/68/1071672268.db2.gz WMECBGGGQHSWKW-UHFFFAOYSA-N -1 0 796.151 8.606 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1C ZINC000408750943 1071672666 /nfs/dbraw/zinc/67/26/66/1071672666.db2.gz UIQWUOCOODIZBV-UHFFFAOYSA-N -1 0 807.178 8.644 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 ZINC000408750783 1071673794 /nfs/dbraw/zinc/67/37/94/1071673794.db2.gz RQBMPMLWFNPLED-UHFFFAOYSA-N -1 0 843.005 9.034 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3cccc4ccccc43)sc2c1 ZINC000408750516 1071676080 /nfs/dbraw/zinc/67/60/80/1071676080.db2.gz OGJLKPVKZPXHMG-UHFFFAOYSA-N -1 0 786.159 9.742 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000409013603 1071679775 /nfs/dbraw/zinc/67/97/75/1071679775.db2.gz BXYRFFMVJMRISV-GKTKDVHMSA-N -1 0 775.017 5.351 40 0 KKABRM CC[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409010952 1071689813 /nfs/dbraw/zinc/68/98/13/1071689813.db2.gz GJWRBLZIGHHNMT-NNLQFVHNSA-N -1 0 663.271 6.008 40 0 KKABRM CC[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000409009889 1071694078 /nfs/dbraw/zinc/69/40/78/1071694078.db2.gz AIUZWDGZVUSLLV-OTGIAGGSSA-N -1 0 520.401 5.570 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408759327 1071701455 /nfs/dbraw/zinc/70/14/55/1071701455.db2.gz CGUDLBOLEAVGCO-CTHKJOMYSA-N -1 0 671.127 5.564 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC ZINC000409017287 1071704493 /nfs/dbraw/zinc/70/44/93/1071704493.db2.gz YGYKUMWCQUCBPM-WQNUKSJVSA-N -1 0 819.468 5.460 40 0 KKABRM O=c1/c(=C/c2cc(Br)c([O-])c(Br)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408757641 1071711155 /nfs/dbraw/zinc/71/11/55/1071711155.db2.gz OGQQGOSURIWFKS-RWTNITNYSA-N -1 0 673.224 6.312 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409023238 1071716400 /nfs/dbraw/zinc/71/64/00/1071716400.db2.gz ZFXHDOQZAMECCR-OBDCIHEFSA-N -1 0 768.626 5.478 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409021783 1071721812 /nfs/dbraw/zinc/72/18/12/1071721812.db2.gz YDNHZLRNEKTSJS-NXYYLBPMSA-N -1 0 790.632 5.851 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC ZINC000409021532 1071722231 /nfs/dbraw/zinc/72/22/31/1071722231.db2.gz LZRYFPQFPVRKKI-MQCBVOCZSA-N -1 0 881.539 6.597 40 0 KKABRM Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000409036070 1071746260 /nfs/dbraw/zinc/74/62/60/1071746260.db2.gz LBJYLWGIMUXFII-IWIPYMOSSA-N -1 0 523.994 6.041 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)sc2=N1 ZINC000409035133 1071753521 /nfs/dbraw/zinc/75/35/21/1071753521.db2.gz PJVAFMBKYKXBKS-ZSOQTWPFSA-N -1 0 684.392 5.120 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034749 1071758037 /nfs/dbraw/zinc/75/80/37/1071758037.db2.gz QYENWEMBSMFKMR-BXMULHQWSA-N -1 0 894.522 6.081 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)sc2=N1 ZINC000409034268 1071761374 /nfs/dbraw/zinc/76/13/74/1071761374.db2.gz NKUVCGYVRUGXMJ-FQKMCRJQSA-N -1 0 685.980 5.961 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3[O-])sc2=N1 ZINC000409032815 1071776055 /nfs/dbraw/zinc/77/60/55/1071776055.db2.gz DNBVZLATOCFUPA-IOKRJLGCSA-N -1 0 581.905 5.253 40 0 KKABRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)sc2=N1 ZINC000409030275 1071801076 /nfs/dbraw/zinc/80/10/76/1071801076.db2.gz FBMLZYLNISFVAD-LMSRTUJASA-N -1 0 759.416 5.443 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1 ZINC000409044513 1071848132 /nfs/dbraw/zinc/84/81/32/1071848132.db2.gz GTPDABLXRHORJV-QTTRZTASSA-N -1 0 607.084 5.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409044187 1071850935 /nfs/dbraw/zinc/85/09/35/1071850935.db2.gz TZGCXLVDEUAQSA-LCQSEVKBSA-N -1 0 599.064 5.563 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Br)c3[O-])sc2=N1 ZINC000409041245 1071880653 /nfs/dbraw/zinc/88/06/53/1071880653.db2.gz ZXFBBLZQHSUZBZ-BJJGPXNVSA-N -1 0 626.356 5.362 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048895 1071914023 /nfs/dbraw/zinc/91/40/23/1071914023.db2.gz PJEBWPYIHAHARL-BXMULHQWSA-N -1 0 756.071 6.287 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409051064 1071953681 /nfs/dbraw/zinc/95/36/81/1071953681.db2.gz HWTOKIMKKBCHJC-MYYYXRDXSA-N -1 0 598.471 6.240 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050286 1071957286 /nfs/dbraw/zinc/95/72/86/1071957286.db2.gz UAYYOLBWFPFDPJ-BXMULHQWSA-N -1 0 711.620 6.178 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409049957 1071961645 /nfs/dbraw/zinc/96/16/45/1071961645.db2.gz RRYJDGLJJATEHU-OCDQFKQQSA-N -1 0 798.652 5.485 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068713 1072108259 /nfs/dbraw/zinc/10/82/59/1072108259.db2.gz UWETWNTZQZTINK-WSDLNYQXSA-N -1 0 569.383 5.357 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068715 1072108681 /nfs/dbraw/zinc/10/86/81/1072108681.db2.gz HQKZVZKRSGFXDQ-KEBDBYFISA-N -1 0 513.333 5.377 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Cl)c4[O-])c(=O)n32)cc1 ZINC000409078728 1072143105 /nfs/dbraw/zinc/14/31/05/1072143105.db2.gz JJGPYILHWABUGE-LYRGBEMXSA-N -1 0 610.917 5.004 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084833 1072185306 /nfs/dbraw/zinc/18/53/06/1072185306.db2.gz QQIGBELDFIWMRZ-HMEHKCSNSA-N -1 0 778.257 5.041 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409097141 1072230602 /nfs/dbraw/zinc/23/06/02/1072230602.db2.gz LMSPYOSGCPYCDX-OXDPQRGISA-N -1 0 656.160 5.877 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409095827 1072238535 /nfs/dbraw/zinc/23/85/35/1072238535.db2.gz ILZJXYMRLZPYFZ-DTDQMKFYSA-N -1 0 635.742 5.532 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409094547 1072245047 /nfs/dbraw/zinc/24/50/47/1072245047.db2.gz DQXMHIVRUFWEMJ-DWLKXISJSA-N -1 0 661.780 5.543 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409090132 1072284969 /nfs/dbraw/zinc/28/49/69/1072284969.db2.gz LHNNVAGEEZORGR-GWRYVSOYSA-N -1 0 707.599 5.245 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409089063 1072293050 /nfs/dbraw/zinc/29/30/50/1072293050.db2.gz HDDPGICSOYKCHO-CDWRSTBESA-N -1 0 772.070 5.907 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OCC)c3)C2=O)cc1 ZINC000409101403 1072314385 /nfs/dbraw/zinc/31/43/85/1072314385.db2.gz YCIPYNRYSPZZRT-MFKUBSTISA-N -1 0 611.072 6.090 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409099500 1072324797 /nfs/dbraw/zinc/32/47/97/1072324797.db2.gz TWFBUAZKELGWQR-PRPIGUFTSA-N -1 0 691.806 5.551 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)c1 ZINC000409098533 1072330818 /nfs/dbraw/zinc/33/08/18/1072330818.db2.gz QGSVXNOBHOWJRI-RGVLZGJSSA-N -1 0 527.758 5.477 40 0 KKABRM CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409104828 1072353018 /nfs/dbraw/zinc/35/30/18/1072353018.db2.gz FTIHXYKBLZCUQG-CXUHLZMHSA-N -1 0 541.217 5.545 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)cc1 ZINC000409102328 1072367073 /nfs/dbraw/zinc/36/70/73/1072367073.db2.gz RYJPTZIJEQINDC-BUVRLJJBSA-N -1 0 532.574 5.038 40 0 KKABRM CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000409329505 1072384367 /nfs/dbraw/zinc/38/43/67/1072384367.db2.gz DRKCUWNOBHIWRG-UUYOSTAYSA-N -1 0 524.982 6.097 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000409108239 1072409470 /nfs/dbraw/zinc/40/94/70/1072409470.db2.gz SRDZIYBUQDIWKC-ZVHZXABRSA-N -1 0 658.470 5.642 40 0 KKABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)c(C(=O)NCc2ccccc2)c1C ZINC000409122356 1072423051 /nfs/dbraw/zinc/42/30/51/1072423051.db2.gz YKNUYKKMBBOZRL-UHFFFAOYSA-N -1 0 543.066 5.771 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(Br)s1 ZINC000409126118 1072455356 /nfs/dbraw/zinc/45/53/56/1072455356.db2.gz NWYPYUPWQLUTPX-UHFFFAOYSA-N -1 0 542.285 5.419 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)cc1 ZINC000409125484 1072458917 /nfs/dbraw/zinc/45/89/17/1072458917.db2.gz MRRMRBCWZNMIBD-CIAFOILYSA-N -1 0 520.434 6.887 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409125030 1072463909 /nfs/dbraw/zinc/46/39/09/1072463909.db2.gz MDTWOMKDSMFLKF-KOEQRZSOSA-N -1 0 643.499 6.636 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(Br)c2)C1=O ZINC000409124599 1072467040 /nfs/dbraw/zinc/46/70/40/1072467040.db2.gz AZDTWYPZPMGCFG-VXLYETTFSA-N -1 0 577.250 6.065 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O ZINC000409136694 1072477368 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O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2Cl)c1 ZINC000409376324 1072629608 /nfs/dbraw/zinc/62/96/08/1072629608.db2.gz XBCSIRHBPJVETF-QFEZKATASA-N -1 0 563.031 5.238 40 0 KKABRM Cc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409375810 1072631192 /nfs/dbraw/zinc/63/11/92/1072631192.db2.gz PLQATGQWRIVPCK-SFTDATJTSA-N -1 0 583.437 5.507 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409150083 1072631357 /nfs/dbraw/zinc/63/13/57/1072631357.db2.gz ZWIMVEKCARGNDF-LCQSEVKBSA-N -1 0 599.064 5.563 40 0 KKABRM Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)c(C)c1 ZINC000409374598 1072636427 /nfs/dbraw/zinc/63/64/27/1072636427.db2.gz UOKQQGPULAHDEJ-LZYBPNLTSA-N -1 0 648.260 5.202 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409370729 1072652895 /nfs/dbraw/zinc/65/28/95/1072652895.db2.gz TYKQSIIDFYGVHU-VQTJNVASSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409369531 1072658546 /nfs/dbraw/zinc/65/85/46/1072658546.db2.gz CLXGNKJNLWJULI-VQTJNVASSA-N -1 0 615.647 5.884 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2ccc(Br)cc2Cl)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000409378887 1072673572 /nfs/dbraw/zinc/67/35/72/1072673572.db2.gz TUJAJOKOBACIQM-YADHBBJMSA-N -1 0 574.811 5.194 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)o1 ZINC000409384931 1072695269 /nfs/dbraw/zinc/69/52/69/1072695269.db2.gz GONWGSVXHJOITO-SRZZPIQSSA-N -1 0 557.964 5.242 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)[O-])cc1C ZINC000409384801 1072696260 /nfs/dbraw/zinc/69/62/60/1072696260.db2.gz FSKRCXNNDIEXEW-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 ZINC000409384740 1072697394 /nfs/dbraw/zinc/69/73/94/1072697394.db2.gz FEEHSBHPXXCAGP-XYGWBWBKSA-N -1 0 530.602 5.166 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])c(C)c1 ZINC000409381988 1072709915 /nfs/dbraw/zinc/70/99/15/1072709915.db2.gz JNXPDVNYRVYILN-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(I)cc1 ZINC000409380612 1072716767 /nfs/dbraw/zinc/71/67/67/1072716767.db2.gz ADTUSSXTAJCWFM-PMACEKPBSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c(C)c1 ZINC000409380488 1072717798 /nfs/dbraw/zinc/71/77/98/1072717798.db2.gz FMRVOSXPCCCJLC-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409379922 1072721043 /nfs/dbraw/zinc/72/10/43/1072721043.db2.gz CFJOBMLCOUMQDL-SFTDATJTSA-N -1 0 583.437 5.507 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(I)c1 ZINC000409379790 1072721747 /nfs/dbraw/zinc/72/17/47/1072721747.db2.gz ZLRSRTGGHOGWQB-WOJBJXKFSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(I)c1 ZINC000409379784 1072721796 /nfs/dbraw/zinc/72/17/96/1072721796.db2.gz ZLRSRTGGHOGWQB-PMACEKPBSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000409388767 1072735590 /nfs/dbraw/zinc/73/55/90/1072735590.db2.gz WWFOVQDTYZQFGC-UXHICEINSA-N -1 0 581.202 5.230 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387981 1072741301 /nfs/dbraw/zinc/74/13/01/1072741301.db2.gz ZKULSKHRHDKBEA-QRVIBDJDSA-N -1 0 563.701 6.024 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409169316 1072750165 /nfs/dbraw/zinc/75/01/65/1072750165.db2.gz XDEAICGDXQCWCD-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)c1 ZINC000409412736 1072786478 /nfs/dbraw/zinc/78/64/78/1072786478.db2.gz ZVGRUVLXJWODTO-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000409412347 1072789229 /nfs/dbraw/zinc/78/92/29/1072789229.db2.gz UUTXHTVUBFVDTA-QGZVFWFLSA-N -1 0 500.020 5.230 40 0 KKABRM CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000409182052 1072792966 /nfs/dbraw/zinc/79/29/66/1072792966.db2.gz HVMPMJQCJCZCSN-MTJSOVHGSA-N -1 0 510.955 5.536 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c1C ZINC000409411601 1072795081 /nfs/dbraw/zinc/79/50/81/1072795081.db2.gz XUKCVCMJPRINMJ-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c1)CCCC2 ZINC000409411240 1072796723 /nfs/dbraw/zinc/79/67/23/1072796723.db2.gz VCQHLJDBGKSVBE-UHFFFAOYSA-N -1 0 533.071 5.819 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1C ZINC000409411474 1072796739 /nfs/dbraw/zinc/79/67/39/1072796739.db2.gz XHHXGBRCUNSPKN-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)cc1 ZINC000409411057 1072797609 /nfs/dbraw/zinc/79/76/09/1072797609.db2.gz SWVGQLISLDHRDY-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000409411090 1072798393 /nfs/dbraw/zinc/79/83/93/1072798393.db2.gz UJXBKMSNUOGUMR-UHFFFAOYSA-N -1 0 576.483 5.847 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2Cl)c1C ZINC000409411144 1072798871 /nfs/dbraw/zinc/79/88/71/1072798871.db2.gz DEHRSIRQXNYFNJ-UHFFFAOYSA-N -1 0 574.146 6.305 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)cc1C ZINC000409410882 1072801144 /nfs/dbraw/zinc/80/11/44/1072801144.db2.gz RVRBQWRNFLDQRF-UHFFFAOYSA-N -1 0 511.800 5.912 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1 ZINC000409410500 1072803147 /nfs/dbraw/zinc/80/31/47/1072803147.db2.gz NMLVWLIHZBSCHX-UHFFFAOYSA-N -1 0 549.136 7.550 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)cc1C ZINC000409410548 1072803953 /nfs/dbraw/zinc/80/39/53/1072803953.db2.gz NVVOAXBKMPQADX-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c1 ZINC000409410413 1072805059 /nfs/dbraw/zinc/80/50/59/1072805059.db2.gz WSTDEXKXBSJNHG-UHFFFAOYSA-N -1 0 618.564 6.773 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1Cl ZINC000409410436 1072805250 /nfs/dbraw/zinc/80/52/50/1072805250.db2.gz XDDPJQZSXATPPP-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1 ZINC000409409588 1072810563 /nfs/dbraw/zinc/81/05/63/1072810563.db2.gz IKOWZBOCKZKTHX-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2C)c1 ZINC000409408324 1072816478 /nfs/dbraw/zinc/81/64/78/1072816478.db2.gz BQCHSTVKAKNCPH-UHFFFAOYSA-N -1 0 519.667 5.727 40 0 KKABRM CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000644163881 1072832700 /nfs/dbraw/zinc/83/27/00/1072832700.db2.gz LZZSZMJTHYOSLN-JQKMSWGASA-N -1 0 711.048 5.638 40 0 KKABRM O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000409193693 1072848234 /nfs/dbraw/zinc/84/82/34/1072848234.db2.gz LIWWXZNUAWRXMJ-VGOFMYFVSA-N -1 0 547.608 5.569 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409192266 1072855962 /nfs/dbraw/zinc/85/59/62/1072855962.db2.gz AIEVNEFENOVFTR-LPYMAVHISA-N -1 0 544.412 6.910 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000409190866 1072867682 /nfs/dbraw/zinc/86/76/82/1072867682.db2.gz XGDHJMHCKYAWFB-RGVLZGJSSA-N -1 0 623.706 7.383 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409189724 1072874098 /nfs/dbraw/zinc/87/40/98/1072874098.db2.gz RZNUPWANJWGVID-CIAFOILYSA-N -1 0 530.385 6.520 40 0 KKABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409189080 1072879466 /nfs/dbraw/zinc/87/94/66/1072879466.db2.gz CMENXJLWWYNRPN-IDUWFGFVSA-N -1 0 545.242 5.988 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409202060 1072915036 /nfs/dbraw/zinc/91/50/36/1072915036.db2.gz OLBBCGJZHHDTAF-SRZZPIQSSA-N -1 0 530.385 6.520 40 0 KKABRM CCOC(=O)c1c(C)[nH]c2c1c1c([O-])c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)N1 ZINC001260493777 1072918407 /nfs/dbraw/zinc/91/84/07/1072918407.db2.gz QHJZCLDQJWBCOB-AGBGPJNDSA-N -1 0 806.906 6.015 40 0 KKABRM O=C([O-])CNC(=O)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC001465582545 1072920266 /nfs/dbraw/zinc/92/02/66/1072920266.db2.gz XIYBDFKFNGHUIZ-KXQOOQHDSA-N -1 0 676.773 6.374 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2I)cc1 ZINC000409215882 1072947423 /nfs/dbraw/zinc/94/74/23/1072947423.db2.gz GCAUZHCZUOGKDX-KEBDBYFISA-N -1 0 717.706 7.067 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2Br)c1 ZINC000409223300 1072987749 /nfs/dbraw/zinc/98/77/49/1072987749.db2.gz YTXRVSHEJWDPPC-SSDVNMTOSA-N -1 0 585.407 5.540 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409221646 1072998631 /nfs/dbraw/zinc/99/86/31/1072998631.db2.gz UEILTOSNLLATCW-YDZHTSKRSA-N -1 0 601.464 6.344 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000409235077 1073046777 /nfs/dbraw/zinc/04/67/77/1073046777.db2.gz NSFQOTHKKZQBGJ-YDZHTSKRSA-N -1 0 644.443 5.252 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409244814 1073086923 /nfs/dbraw/zinc/08/69/23/1073086923.db2.gz JBXKIFLLBSEICM-SSDVNMTOSA-N -1 0 662.433 5.391 40 0 KKABRM Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Br)c3)C2=O)cc1 ZINC000409241279 1073102151 /nfs/dbraw/zinc/10/21/51/1073102151.db2.gz QTASYRZORABFKQ-LPYMAVHISA-N -1 0 521.367 5.128 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000409240708 1073106256 /nfs/dbraw/zinc/10/62/56/1073106256.db2.gz UYTJLTTXSLJXQC-YDZHTSKRSA-N -1 0 552.992 5.301 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Br)c3)C2=O)cc1 ZINC000409253177 1073183007 /nfs/dbraw/zinc/18/30/07/1073183007.db2.gz YXIYZWPKTLIRHX-YDZHTSKRSA-N -1 0 597.443 5.410 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409251849 1073191049 /nfs/dbraw/zinc/19/10/49/1073191049.db2.gz QNIPCWHQZHRGRV-LPYMAVHISA-N -1 0 598.393 5.060 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@H]2CC[C@@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001569989204 1073197439 /nfs/dbraw/zinc/19/74/39/1073197439.db2.gz WISZTPFWKRPBIM-JGOWLKIFSA-N -1 0 502.692 5.276 40 0 KKABRM CCCCCCC(CCCCCC)N1C(=O)C2=C3C4=C(C=C[C@@H]3C1=O)c1ccc3c5c(ccc(c15)[C@@H]4C=C2)C(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C3=O ZINC001585333480 1073198685 /nfs/dbraw/zinc/19/86/85/1073198685.db2.gz AUDKXWFOWZHTLZ-TWPXFUPZSA-N -1 0 761.919 9.194 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000409272783 1073253869 /nfs/dbraw/zinc/25/38/69/1073253869.db2.gz HFADMDWSHJLRDV-JMIUGGIZSA-N -1 0 502.331 5.871 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O ZINC000409275325 1073301042 /nfs/dbraw/zinc/30/10/42/1073301042.db2.gz IHDYOUJSPHNZKT-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM O=S(=O)([N-]c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cc(Cl)ccc1Cl ZINC000222991365 193935890 /nfs/dbraw/zinc/93/58/90/193935890.db2.gz AEMMVIMTCXHUFE-UHFFFAOYSA-N -1 0 517.843 5.199 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(I)c1 ZINC000409382123 195513920 /nfs/dbraw/zinc/51/39/20/195513920.db2.gz KZYGROOFQSJILP-WOJBJXKFSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl ZINC000409382821 195516235 /nfs/dbraw/zinc/51/62/35/195516235.db2.gz PDCTUPAYDYQKSX-WOJBJXKFSA-N -1 0 536.751 5.121 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634218 195479474 /nfs/dbraw/zinc/47/94/74/195479474.db2.gz SGODZNQOELEZKD-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000408634400 195480405 /nfs/dbraw/zinc/48/04/05/195480405.db2.gz QSJBRXHKZKQMOG-UUYOSTAYSA-N -1 0 573.852 6.958 40 0 KKABRM COc1cccc2c(C=C(Sc3n[nH]c(-c4ccc(Cl)cc4)n3)C(=O)[O-])c(-c3ccccc3)[nH]c21 ZINC000408635179 195483704 /nfs/dbraw/zinc/48/37/04/195483704.db2.gz XRENKHVIRHDGJW-STZFKDTASA-N -1 0 502.983 6.500 40 0 KKABRM COC(=O)C(=C([O-])C(=O)Nc1ccccc1OC)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000001629330 551686762 /nfs/dbraw/zinc/68/67/62/551686762.db2.gz OVMHGDGCPAZSJH-SANMLTNESA-N -1 0 552.612 5.136 40 0 KKABRM COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1C)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000001629345 551686791 /nfs/dbraw/zinc/68/67/91/551686791.db2.gz DCRXTSKMUJEZLD-HHHXNRCGSA-N -1 0 550.640 5.744 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(Br)cc1 ZINC000003328299 552357892 /nfs/dbraw/zinc/35/78/92/552357892.db2.gz WTPZENIFXUJQFQ-UHFFFAOYSA-N -1 0 578.286 6.098 40 0 KKABRM CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000003771196 552416280 /nfs/dbraw/zinc/41/62/80/552416280.db2.gz LLJIXORYMKWQHW-VVNKCDPRSA-N -1 0 597.476 5.452 40 0 KKABRM CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@@H]1C(=O)[O-])C(C)C ZINC000003830872 552419188 /nfs/dbraw/zinc/41/91/88/552419188.db2.gz BIDNLKIUORFRQP-JAMQJZDNSA-N -1 0 563.672 6.121 40 0 KKABRM C[C@@](O)(CO)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000003929148 552422778 /nfs/dbraw/zinc/42/27/78/552422778.db2.gz UFQIEVSCRCMNLW-HELQLOEKSA-N -1 0 602.196 7.920 40 0 in-vitro KKABRM CC(C)c1oc2ccccc2c1C(=O)c1cc(I)c([O-])c(I)c1 ZINC000004934245 552489752 /nfs/dbraw/zinc/48/97/52/552489752.db2.gz ZRBISRXULNIITH-UHFFFAOYSA-N -1 0 532.115 5.702 40 0 KKABRM CC[C@@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@@H]1O[C@](CC)([C@@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@H]1C ZINC000005189651 552494547 /nfs/dbraw/zinc/49/45/47/552494547.db2.gz BBMULGJBVDDDNI-JWBIBOLESA-N -1 0 590.798 5.842 40 0 KKABRM C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]12C(=O)[O-] ZINC000008614673 553102087 /nfs/dbraw/zinc/10/20/87/553102087.db2.gz KCLIRHUTOPOHKJ-TWTHHWOJSA-N -1 0 552.796 7.930 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1F)c1ccc(Cl)cc1Cl ZINC000008810549 553148479 /nfs/dbraw/zinc/14/84/79/553148479.db2.gz NBYTVMRFVJMBHS-UHFFFAOYSA-N -1 0 507.292 6.204 40 0 KKABRM CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-])C(C)C ZINC000011615910 553339354 /nfs/dbraw/zinc/33/93/54/553339354.db2.gz BIDNLKIUORFRQP-HTHIDGDYSA-N -1 0 563.672 6.121 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(F)cc3)[C@H]2C)cc1OC ZINC000012417200 553365261 /nfs/dbraw/zinc/36/52/61/553365261.db2.gz PJAXBCKYIMSSHF-PSVKNFIHSA-N -1 0 500.364 6.238 40 0 KKABRM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000012648422 553409144 /nfs/dbraw/zinc/40/91/44/553409144.db2.gz OCLBGRYISKCTOA-DFHRPNOPSA-N -1 0 528.605 5.417 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c(C)c1 ZINC000013670723 553481822 /nfs/dbraw/zinc/48/18/22/553481822.db2.gz TVJULGXKHUCOAX-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OC)c4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013810805 553492533 /nfs/dbraw/zinc/49/25/33/553492533.db2.gz SEBWNEDSEFFUBN-PKTNWEFCSA-N -1 0 516.594 5.324 40 0 KKABRM CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000014153678 553503604 /nfs/dbraw/zinc/50/36/04/553503604.db2.gz VJXHLWGIZAKUTH-GOSISDBHSA-N -1 0 514.047 5.538 40 0 KKABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000014154404 553504131 /nfs/dbraw/zinc/50/41/31/553504131.db2.gz CXRMKISQVAWZQC-UHFFFAOYSA-N -1 0 500.020 5.150 40 0 KKABRM COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000014154492 553504333 /nfs/dbraw/zinc/50/43/33/553504333.db2.gz BTNWIGHQPFAYMY-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1Cl ZINC000014154601 553504349 /nfs/dbraw/zinc/50/43/49/553504349.db2.gz VMPKWTKLGHLSBU-UHFFFAOYSA-N -1 0 514.228 6.117 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c(C)c1 ZINC000014154571 553504363 /nfs/dbraw/zinc/50/43/63/553504363.db2.gz ABXDIFOWFGJKIZ-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000014154914 553504527 /nfs/dbraw/zinc/50/45/27/553504527.db2.gz HSJCUHMBTYYQFK-UHFFFAOYSA-N -1 0 500.020 5.150 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c1 ZINC000014154927 553504812 /nfs/dbraw/zinc/50/48/12/553504812.db2.gz IITKQDLRQPCZML-UHFFFAOYSA-N -1 0 523.079 6.994 40 0 KKABRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000016323104 553560316 /nfs/dbraw/zinc/56/03/16/553560316.db2.gz YBQBBRRYIMYIPV-UHFFFAOYSA-N -1 0 514.239 5.334 40 0 KKABRM O=C1N[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016734222 553578548 /nfs/dbraw/zinc/57/85/48/553578548.db2.gz FOUTVWKATLFSRS-GJYPPUQNSA-N -1 0 504.408 5.131 40 0 KKABRM CC(C)(C)OC(=O)C(Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000071788133 553637713 /nfs/dbraw/zinc/63/77/13/553637713.db2.gz MBSLNORFSWIPLG-NDEPHWFRSA-N -1 0 617.695 5.652 40 0 KKABRM CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020487099 553659125 /nfs/dbraw/zinc/65/91/25/553659125.db2.gz NJQUABWWLNSLPM-SANMLTNESA-N -1 0 520.607 5.454 40 0 KKABRM Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)[N-]S(=O)(=O)c2ccc(-c3c(C)onc3-c3ccccc3)cc2)cc1 ZINC000077319997 553665468 /nfs/dbraw/zinc/66/54/68/553665468.db2.gz FDUYPVXQEAKTGG-UHFFFAOYSA-N -1 0 611.701 6.615 40 0 in-vitro KKABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000020493505 553666325 /nfs/dbraw/zinc/66/63/25/553666325.db2.gz DTJYOTJCAZTJQF-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM 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O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100311870 554301243 /nfs/dbraw/zinc/30/12/43/554301243.db2.gz YIRJMJVPDFEKAJ-UHFFFAOYSA-N -1 0 567.248 6.162 40 0 KKABRM O=C(COc1ccccc1Cl)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100311752 554301306 /nfs/dbraw/zinc/30/13/06/554301306.db2.gz KRHUBZMTVFEUMF-UHFFFAOYSA-N -1 0 532.803 5.508 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1Cl ZINC000044839440 554303757 /nfs/dbraw/zinc/30/37/57/554303757.db2.gz VQLAGEPINWSHID-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(C(=O)[O-])ccc3I)o2)cc1Cl ZINC000100393503 554367964 /nfs/dbraw/zinc/36/79/64/554367964.db2.gz LDDSXUHIQBRSLP-UHFFFAOYSA-N -1 0 540.766 5.338 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1NC(=O)c1cc(Br)cc(Br)c1I ZINC000059825619 554431975 /nfs/dbraw/zinc/43/19/75/554431975.db2.gz QKBNMQJPIZIXRF-UHFFFAOYSA-N -1 0 538.961 5.075 40 0 KKABRM Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000059825677 554432211 /nfs/dbraw/zinc/43/22/11/554432211.db2.gz JDDGULXNZVOPST-UHFFFAOYSA-N -1 0 511.981 5.543 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059885903 554465569 /nfs/dbraw/zinc/46/55/69/554465569.db2.gz YHRIPRIOVMLNBH-UHFFFAOYSA-N -1 0 623.753 5.264 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)cc2)c1 ZINC000059886476 554466745 /nfs/dbraw/zinc/46/67/45/554466745.db2.gz HSAKHXXUKWDKFM-UHFFFAOYSA-N -1 0 623.753 5.340 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000059886555 554467041 /nfs/dbraw/zinc/46/70/41/554467041.db2.gz NRGAEWRBMULZOC-UHFFFAOYSA-N -1 0 579.700 5.023 40 0 KKABRM O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(O)cc3c2-c2ccccc2)C[C@@H]1c1cccc(Br)c1 ZINC000100855036 554493447 /nfs/dbraw/zinc/49/34/47/554493447.db2.gz IMDSUPMVVICZLV-HSZRJFAPSA-N -1 0 560.404 5.618 40 0 KKABRM CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OCC(=O)[O-])Nc1ccc(Br)cc1-2 ZINC000101013311 554558701 /nfs/dbraw/zinc/55/87/01/554558701.db2.gz OPWKPYIYMAFULQ-FQEVSTJZSA-N -1 0 596.301 5.922 40 0 KKABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccccc3)cc2)nc(C)n1 ZINC000101037071 554566331 /nfs/dbraw/zinc/56/63/31/554566331.db2.gz DNDZLFWBSGIOEO-UHFFFAOYSA-N -1 0 627.796 6.170 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c(Cl)c1Cl ZINC000101652303 554817199 /nfs/dbraw/zinc/81/71/99/554817199.db2.gz VEBFVBUWFFVBCO-UHFFFAOYSA-N -1 0 535.858 5.565 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(Cl)c1Cl ZINC000101652309 554817215 /nfs/dbraw/zinc/81/72/15/554817215.db2.gz KNUPAQFEVVMJEJ-UHFFFAOYSA-N -1 0 535.858 5.565 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000101936013 554852008 /nfs/dbraw/zinc/85/20/08/554852008.db2.gz WVZQMOXEYVHSPM-OINPTKSXSA-N -1 0 625.102 5.856 40 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6.872 40 0 KKABRM O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102950863 555172999 /nfs/dbraw/zinc/17/29/99/555172999.db2.gz OEYWCRGGCROSDB-ZEQKJWHPSA-N -1 0 551.904 6.430 40 0 KKABRM O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102986408 555190954 /nfs/dbraw/zinc/19/09/54/555190954.db2.gz YFPQDFKNYCNEGQ-JYFHCDHNSA-N -1 0 552.797 6.718 40 0 KKABRM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C5C(=Cc6ccccc6)CCC[C@H]5[C@H]4c4ccccc4)c=3c2=O)cc1 ZINC000103253590 555344775 /nfs/dbraw/zinc/34/47/75/555344775.db2.gz JTAMLKNTNNGGGG-YZWWMFRRSA-N -1 0 558.642 5.111 40 0 KKABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1 ZINC000103298873 555355438 /nfs/dbraw/zinc/35/54/38/555355438.db2.gz PYSWHMCBJVCMBR-UHFFFAOYSA-N -1 0 514.622 6.283 40 0 KKABRM O=C([O-])CCc1ccc(OCc2cccc(Cl)c2)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1 ZINC000103298833 555355507 /nfs/dbraw/zinc/35/55/07/555355507.db2.gz AKGSYOSZLHRRDD-UHFFFAOYSA-N -1 0 555.049 7.849 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103789902 555479588 /nfs/dbraw/zinc/47/95/88/555479588.db2.gz YWLYJMYBXCKLJU-VMOHIOPYSA-N -1 0 575.912 5.043 40 0 KKABRM O=C([O-])c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1 ZINC000115372391 562828859 /nfs/dbraw/zinc/82/88/59/562828859.db2.gz XBUXXJUEBFDQHD-SFTDATJTSA-N -1 0 554.857 8.728 40 0 KKABRM Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])cnn1CC12CC3CC(CC(C3)C1)C2 ZINC000205644260 562875624 /nfs/dbraw/zinc/87/56/24/562875624.db2.gz QCQQONWEDCOTBV-UHFFFAOYSA-N -1 0 658.828 7.593 40 0 KKABRM CC(=O)N1c2cc(C)c(C)cc2-c2c(sn(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c2=S)C1(C)C ZINC000104014790 571371262 /nfs/dbraw/zinc/37/12/62/571371262.db2.gz IBINIKYSEFJYTM-UHFFFAOYSA-N -1 0 556.760 6.411 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2Cl)c(C)c1 ZINC000222602748 571375707 /nfs/dbraw/zinc/37/57/07/571375707.db2.gz XZKXBTWXFQIKSO-UHFFFAOYSA-N -1 0 533.462 6.182 40 0 KKABRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(-c5cccc(C(=O)[O-])c5)o4)c(=O)n31)c1ccccc1CC2 ZINC000104654864 571383414 /nfs/dbraw/zinc/38/34/14/571383414.db2.gz JFLOLDKHVUOMJE-PYCBVSLESA-N -1 0 560.631 5.286 40 0 KKABRM O=c1/c(=C/c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000104656039 571383866 /nfs/dbraw/zinc/38/38/66/571383866.db2.gz ZFJKJPKGKLWOJD-DKOMQPSQSA-N -1 0 584.322 6.094 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656969 571384199 /nfs/dbraw/zinc/38/41/99/571384199.db2.gz TZXYWOXNJAOJKZ-ITIZVALFSA-N -1 0 579.903 5.449 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)cc(Cl)c3[O-])sc2=N1 ZINC000104676786 571385234 /nfs/dbraw/zinc/38/52/34/571385234.db2.gz MBPWVJDHTGWXIG-MFUBYVTQSA-N -1 0 603.966 5.823 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000105304361 571393135 /nfs/dbraw/zinc/39/31/35/571393135.db2.gz STSBLDLAMQCNSP-UHFFFAOYSA-N -1 0 532.478 5.958 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105307633 571394734 /nfs/dbraw/zinc/39/47/34/571394734.db2.gz FUJHSBVVRYTIMW-JLHYYAGUSA-N -1 0 558.516 6.358 40 0 KKABRM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000105311119 571396589 /nfs/dbraw/zinc/39/65/89/571396589.db2.gz UHJAKQOUMYDLHV-UHFFFAOYSA-N -1 0 529.037 5.359 40 0 KKABRM CCOc1cc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc(OCC)c1OCC ZINC000105311126 571396660 /nfs/dbraw/zinc/39/66/60/571396660.db2.gz CGVGJNYYZZWOJO-UHFFFAOYSA-N -1 0 562.280 5.240 40 0 KKABRM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)[N-]n1c(C)nnc1SCc1ccccc1 ZINC000105315585 571399159 /nfs/dbraw/zinc/39/91/59/571399159.db2.gz XDFMXCFHERYQKO-UHFFFAOYSA-N -1 0 542.484 5.062 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000105447667 571404937 /nfs/dbraw/zinc/40/49/37/571404937.db2.gz UEFDVJUYRFEIPX-UHFFFAOYSA-N -1 0 579.700 5.474 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000105500005 571406298 /nfs/dbraw/zinc/40/62/98/571406298.db2.gz NDKKFLGCJKSZBD-NYIUWGNGSA-N -1 0 613.917 5.082 40 0 KKABRM O=C([O-])C[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000105518769 571407242 /nfs/dbraw/zinc/40/72/42/571407242.db2.gz YWEDBQXENWAMAS-WJOKGBTCSA-N -1 0 624.737 7.257 40 0 KKABRM O=C1N[C@H](c2cc(Br)c([O-])c(Br)c2)Nc2c1sc(=S)n2-c1ccccc1 ZINC000105563150 571407538 /nfs/dbraw/zinc/40/75/38/571407538.db2.gz ZHJYPGGOKPKIHW-CQSZACIVSA-N -1 0 513.236 5.353 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccco4)cc3)cc2)c(OC)c1 ZINC000105895175 571409335 /nfs/dbraw/zinc/40/93/35/571409335.db2.gz FVLWYPIHROTIRG-GDLZYMKVSA-N -1 0 593.683 5.124 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)cc1C ZINC000106068372 571411201 /nfs/dbraw/zinc/41/12/01/571411201.db2.gz PNWHPNYKFKKGQX-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C)c(C)c1 ZINC000106350807 571412128 /nfs/dbraw/zinc/41/21/28/571412128.db2.gz NKJDHKKBGVNAFC-UHFFFAOYSA-N -1 0 617.671 6.485 40 0 KKABRM O=C([O-])COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl ZINC000106726137 571416384 /nfs/dbraw/zinc/41/63/84/571416384.db2.gz FYGVSACJVLVATN-CHHVJCJISA-N -1 0 517.184 5.456 40 0 KKABRM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)cc1 ZINC000107852907 571421371 /nfs/dbraw/zinc/42/13/71/571421371.db2.gz QVRQEJVSDWINNT-UHFFFAOYSA-N -1 0 600.516 5.611 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c1 ZINC000109924116 571430229 /nfs/dbraw/zinc/43/02/29/571430229.db2.gz ITMLNBJLYLICKO-UHFFFAOYSA-N -1 0 588.082 5.950 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)c(C)c1 ZINC000110009121 571430420 /nfs/dbraw/zinc/43/04/20/571430420.db2.gz LERKUKOGYGNKEO-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000111470148 571433028 /nfs/dbraw/zinc/43/30/28/571433028.db2.gz DJKCKJJLYPVRMF-ZHGFHMGHSA-N -1 0 622.724 5.616 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2)c1 ZINC000113619208 571440856 /nfs/dbraw/zinc/44/08/56/571440856.db2.gz DFEUUJSFPVHELB-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM O=C([O-])CCCCOc1ccc2c(c1)Oc1ccccc1[C@H]2NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000138300539 571451240 /nfs/dbraw/zinc/45/12/40/571451240.db2.gz ZSDCGEXATKVWTN-JGCGQSQUSA-N -1 0 535.596 7.054 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1C ZINC000140055985 571454706 /nfs/dbraw/zinc/45/47/06/571454706.db2.gz OBKULFGRBIRJQA-UHFFFAOYSA-N -1 0 575.130 7.538 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000140369549 571455854 /nfs/dbraw/zinc/45/58/54/571455854.db2.gz XAIBZTBKOWTASZ-UHFFFAOYSA-N -1 0 620.540 5.035 40 0 KKABRM CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c2ccccc2O1 ZINC000223293848 571456298 /nfs/dbraw/zinc/45/62/98/571456298.db2.gz OBEWFJDLJSSHCC-QHCPKHFHSA-N -1 0 513.059 6.262 40 0 KKABRM COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1C(C)C ZINC000223302541 571457755 /nfs/dbraw/zinc/45/77/55/571457755.db2.gz SXKJIITVAOXAHT-LJQANCHMSA-N -1 0 515.075 6.381 40 0 KKABRM COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1C(C)C ZINC000223302464 571457811 /nfs/dbraw/zinc/45/78/11/571457811.db2.gz AQPIEUNWSKQROR-SFHVURJKSA-N -1 0 501.048 6.072 40 0 KKABRM CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)[O-])cc1 ZINC000150341860 571458330 /nfs/dbraw/zinc/45/83/30/571458330.db2.gz DBLVJQOFCRGBFS-VMPITWQZSA-N -1 0 620.250 5.244 40 0 KKABRM Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000150342339 571458537 /nfs/dbraw/zinc/45/85/37/571458537.db2.gz KQBRNOYHCZMOBK-UHFFFAOYSA-N -1 0 659.976 5.635 40 0 KKABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cc(I)cc(I)c2Br)c1 ZINC000150342307 571458562 /nfs/dbraw/zinc/45/85/62/571458562.db2.gz IPDKEBXCUNMCHW-UHFFFAOYSA-N -1 0 665.472 5.137 40 0 KKABRM COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cc(I)c([O-])c(I)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150364940 571464529 /nfs/dbraw/zinc/46/45/29/571464529.db2.gz NVXPMYWJWKPZFJ-LNXFQTKESA-N -1 0 748.380 5.251 40 0 KKABRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)cc1 ZINC000150367014 571464947 /nfs/dbraw/zinc/46/49/47/571464947.db2.gz OKVXQJRRRSILSR-YSJCKBFISA-N -1 0 689.676 6.031 40 0 KKABRM CC(CCC(=O)[O-])(c1ccc(OC(=O)Nc2ccc(Br)cc2)cc1)c1ccc(OC(=O)Nc2ccc(Br)cc2)cc1 ZINC000150374111 571466145 /nfs/dbraw/zinc/46/61/45/571466145.db2.gz XTZSGHMVWGCZOV-UHFFFAOYSA-N -1 0 682.365 8.604 40 0 KKABRM O=C([O-])[C@@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382724 571467491 /nfs/dbraw/zinc/46/74/91/571467491.db2.gz BLDQRSJYJVHQPA-COCZKOEFSA-N -1 0 702.920 8.738 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000150383182 571467557 /nfs/dbraw/zinc/46/75/57/571467557.db2.gz YMIDUUPHUHSFKD-AJQTZOPKSA-N -1 0 667.828 5.533 40 0 KKABRM CC(C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383301 571467737 /nfs/dbraw/zinc/46/77/37/571467737.db2.gz HDXHASICBDXUSA-COCZKOEFSA-N -1 0 704.936 8.887 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387069 571469731 /nfs/dbraw/zinc/46/97/31/571469731.db2.gz NONBIUFIQJMASZ-NSVBASGHSA-N -1 0 772.345 8.112 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl ZINC000150387072 571469786 /nfs/dbraw/zinc/46/97/86/571469786.db2.gz NONBIUFIQJMASZ-JKGOLYJQSA-N -1 0 772.345 8.112 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(F)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387122 571469818 /nfs/dbraw/zinc/46/98/18/571469818.db2.gz YUGNWTAORFZZGR-NNCKMLNKSA-N -1 0 700.385 7.556 40 0 KKABRM COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000223441522 571477143 /nfs/dbraw/zinc/47/71/43/571477143.db2.gz FJXKXUVOHYYDRG-UHFFFAOYSA-N -1 0 551.433 5.699 40 0 KKABRM C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3cccc(C(=O)[O-])c3)cc2Cl)C1 ZINC000224140052 571484667 /nfs/dbraw/zinc/48/46/67/571484667.db2.gz CCKYMDCSCRZERA-JPNDCQDCSA-N -1 0 586.161 6.883 40 0 KKABRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000150429476 571492764 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/nfs/dbraw/zinc/10/46/86/572104686.db2.gz NLRJLIFBBWZPMM-IBGZPJMESA-O -1 0 647.300 5.306 40 0 KKABRM COCCCCCC(=O)Oc1cc(OC(=O)CCCCCOC)c2c(c1)occ(-c1ccc([C@H](CCCCC(=O)[O-])OC)cc1)c2=O ZINC000263583538 572113965 /nfs/dbraw/zinc/11/39/65/572113965.db2.gz IEIHNZVZJYOTMY-LJAQVGFWSA-N -1 0 654.753 7.017 40 0 KKABRM COC(OC)c1c(O)c2c3c4c(C)c([O-])c2c(O)c1NC(=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](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263593701 572127244 /nfs/dbraw/zinc/12/72/44/572127244.db2.gz BOWLQQJFDGRYHV-NDXGOHHTSA-N -1 0 771.857 5.046 40 0 KKABRM C[C@@H]1OC(C)(C)N(C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-] ZINC000307761613 572145665 /nfs/dbraw/zinc/14/56/65/572145665.db2.gz JQTGZPUCAULNOC-LTAZZEFCSA-N -1 0 751.880 7.219 40 0 KKABRM CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056681 572150708 /nfs/dbraw/zinc/15/07/08/572150708.db2.gz VTFFHBBVQVWSDC-SFHVURJKSA-N -1 0 517.335 6.227 40 0 KKABRM CC(=O)O[C@H]1C[C@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000334163702 572155001 /nfs/dbraw/zinc/15/50/01/572155001.db2.gz IECPWNUMDGFDKC-DNXBQXQISA-N -1 0 516.719 5.666 40 0 KKABRM CC(C)(C)OC(=O)n1c(C[C@@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc2ccccc21 ZINC000230403054 572186386 /nfs/dbraw/zinc/18/63/86/572186386.db2.gz QGSXYHNRCJQVHP-JGCGQSQUSA-N -1 0 540.616 6.349 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408544006 572214163 /nfs/dbraw/zinc/21/41/63/572214163.db2.gz GOUHBYSHYFTYMU-UHFFFAOYSA-N -1 0 610.928 6.501 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c(C)c1 ZINC000408544118 572214668 /nfs/dbraw/zinc/21/46/68/572214668.db2.gz HJKCGAPJGRIXIQ-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c1 ZINC000408544625 572216195 /nfs/dbraw/zinc/21/61/95/572216195.db2.gz ICRACYHOZCWRIB-UHFFFAOYSA-N -1 0 527.470 5.905 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)c(C)c1 ZINC000408544612 572216285 /nfs/dbraw/zinc/21/62/85/572216285.db2.gz IAZGANGGHOVKRN-UHFFFAOYSA-N -1 0 648.988 6.573 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408544727 572216385 /nfs/dbraw/zinc/21/63/85/572216385.db2.gz JAOXEJODIPQGKC-UHFFFAOYSA-N -1 0 610.035 6.213 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000408545396 572219042 /nfs/dbraw/zinc/21/90/42/572219042.db2.gz LENUTQGUUXOKTD-UHFFFAOYSA-N -1 0 672.534 7.483 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c1 ZINC000408545669 572220200 /nfs/dbraw/zinc/22/02/00/572220200.db2.gz MCQOCOLPJNESDA-UHFFFAOYSA-N -1 0 609.726 5.483 40 0 KKABRM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408545692 572220213 /nfs/dbraw/zinc/22/02/13/572220213.db2.gz MLRBQBSSYAUZLE-KRWDZBQOSA-N -1 0 500.020 5.230 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000408545705 572220671 /nfs/dbraw/zinc/22/06/71/572220671.db2.gz MSAHYDHIAZBHCN-UHFFFAOYSA-N -1 0 664.589 5.954 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1Cl ZINC000408545818 572220979 /nfs/dbraw/zinc/22/09/79/572220979.db2.gz OSDUQZJCTASOKU-UHFFFAOYSA-N -1 0 526.058 5.764 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)c1 ZINC000408546639 572223757 /nfs/dbraw/zinc/22/37/57/572223757.db2.gz GJKOFAMOAHXQKX-UHFFFAOYSA-N -1 0 525.023 5.169 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)c(C)c1 ZINC000408546823 572224138 /nfs/dbraw/zinc/22/41/38/572224138.db2.gz GQAOAAVVKKZORH-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccccc1 ZINC000408547691 572226934 /nfs/dbraw/zinc/22/69/34/572226934.db2.gz LKFSZDTWTFGMCM-IBGZPJMESA-N -1 0 534.037 5.884 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)cc1Cl ZINC000408547956 572227840 /nfs/dbraw/zinc/22/78/40/572227840.db2.gz PAKRNRJDIAMERK-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408548452 572228951 /nfs/dbraw/zinc/22/89/51/572228951.db2.gz RWRAZLQWZQEWPS-UHFFFAOYSA-N -1 0 610.928 6.501 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2Cl)c1 ZINC000408549508 572231873 /nfs/dbraw/zinc/23/18/73/572231873.db2.gz ZCDDKCIUSLHJCU-UHFFFAOYSA-N -1 0 512.031 5.246 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1Cl ZINC000408563829 572249774 /nfs/dbraw/zinc/24/97/74/572249774.db2.gz AZMCVAGBSTXPPY-UHFFFAOYSA-N -1 0 559.446 5.669 40 0 KKABRM CC(=O)N(Cc1c(OCc2ccccc2F)ccc2ccccc21)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408566782 572254014 /nfs/dbraw/zinc/25/40/14/572254014.db2.gz OSTVXRLNTVDBOP-UHFFFAOYSA-N -1 0 528.580 5.646 40 0 KKABRM CC(=O)N(Cc1cccc(OCc2ccc(Cl)cc2Cl)c1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408570117 572256327 /nfs/dbraw/zinc/25/63/27/572256327.db2.gz ZDUGVBUBHPALGW-UHFFFAOYSA-N -1 0 529.420 5.660 40 0 KKABRM CC[C@](CCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248242534 572256873 /nfs/dbraw/zinc/25/68/73/572256873.db2.gz FOMWUXQSSCELBA-UEIWTUMQSA-N -1 0 762.896 8.650 40 0 KKABRM CC[C@](CCCCOC(=O)[C@H](C)c1ccc(C(=O)c2ccccc2)cc1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248270956 572257591 /nfs/dbraw/zinc/25/75/91/572257591.db2.gz PZXLLUGJHKEETH-YSYMFBQGSA-N -1 0 762.896 8.650 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)cc1)(OC(=O)CCCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248270947 572257597 /nfs/dbraw/zinc/25/75/97/572257597.db2.gz PZXLLUGJHKEETH-UEIWTUMQSA-N -1 0 762.896 8.650 40 0 KKABRM CC[C@@](CCCCOC(=O)Cc1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248266517 572257664 /nfs/dbraw/zinc/25/76/64/572257664.db2.gz OJESWVVWFXLXAA-UQJFHEKJSA-N -1 0 748.869 8.089 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408597916 572271795 /nfs/dbraw/zinc/27/17/95/572271795.db2.gz WKTHCLKREBCYSU-UHFFFAOYSA-N -1 0 525.410 5.462 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408602598 572273444 /nfs/dbraw/zinc/27/34/44/572273444.db2.gz ACYPVNVIWIHNRH-UHFFFAOYSA-N -1 0 511.199 6.654 40 0 KKABRM Cc1ccc(COc2c(Br)cc(CNc3cccc(C(=O)[O-])c3)cc2Br)cc1 ZINC000408603807 572273727 /nfs/dbraw/zinc/27/37/27/572273727.db2.gz CXTNJPOSXQKEDR-UHFFFAOYSA-N -1 0 505.206 6.409 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc45)o3)cc2)c1 ZINC000408611155 572276455 /nfs/dbraw/zinc/27/64/55/572276455.db2.gz SGHFJQQQCUNGBI-UHFFFAOYSA-N -1 0 502.548 5.656 40 0 KKABRM CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000408612081 572276808 /nfs/dbraw/zinc/27/68/08/572276808.db2.gz YGDZYIRSGUWFML-SFHVURJKSA-N -1 0 503.020 5.473 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)c1 ZINC000408612541 572277032 /nfs/dbraw/zinc/27/70/32/572277032.db2.gz SEUXLPACESRSML-UHFFFAOYSA-N -1 0 541.239 7.254 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c1)CCC2 ZINC000408615040 572278120 /nfs/dbraw/zinc/27/81/20/572278120.db2.gz LEDXIBVWMUFHGJ-UHFFFAOYSA-N -1 0 519.044 5.347 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)c1 ZINC000408620064 572280913 /nfs/dbraw/zinc/28/09/13/572280913.db2.gz MSKNNNZFLCFLET-UHFFFAOYSA-N -1 0 505.039 6.277 40 0 KKABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000408621240 572281594 /nfs/dbraw/zinc/28/15/94/572281594.db2.gz OUBVGJVRRRWQLP-UHFFFAOYSA-N -1 0 500.020 5.184 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 ZINC000408621472 572281637 /nfs/dbraw/zinc/28/16/37/572281637.db2.gz LHSGGVWRNJBXHW-UHFFFAOYSA-N -1 0 509.411 5.519 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)cc1C ZINC000408623045 572282515 /nfs/dbraw/zinc/28/25/15/572282515.db2.gz XNIDLVVXGJIJQQ-UHFFFAOYSA-N -1 0 514.047 5.538 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc2Cl)c1 ZINC000408628544 572284772 /nfs/dbraw/zinc/28/47/72/572284772.db2.gz YQOYYIJLFBSATL-UHFFFAOYSA-N -1 0 553.467 6.894 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)c1 ZINC000408629500 572285088 /nfs/dbraw/zinc/28/50/88/572285088.db2.gz CEQPFSLMCDQUGR-UHFFFAOYSA-N -1 0 549.052 5.335 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)ccc21 ZINC000408630637 572286343 /nfs/dbraw/zinc/28/63/43/572286343.db2.gz 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FGAOCEVQZAVVJE-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408631217 572287120 /nfs/dbraw/zinc/28/71/20/572287120.db2.gz GHZMDWYKUJCITP-YVLHZVERSA-N -1 0 681.721 6.417 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631189 572287152 /nfs/dbraw/zinc/28/71/52/572287152.db2.gz CPEGTVOMISTGBD-MXAYSNPKSA-N -1 0 552.052 6.432 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631283 572287298 /nfs/dbraw/zinc/28/72/98/572287298.db2.gz DACYLXPTVWIZAK-QFEZKATASA-N -1 0 586.497 7.086 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])o1 ZINC000408631312 572287452 /nfs/dbraw/zinc/28/74/52/572287452.db2.gz HJXKZYOIXCIUSE-YBEGLDIGSA-N -1 0 634.233 5.638 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631523 572287566 /nfs/dbraw/zinc/28/75/66/572287566.db2.gz FIGKVTQCXATCMB-QFEZKATASA-N -1 0 555.616 5.300 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631637 572287700 /nfs/dbraw/zinc/28/77/00/572287700.db2.gz GBHQNONHSZIMFP-MYKKPKGFSA-N -1 0 538.553 5.698 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408631555 572287702 /nfs/dbraw/zinc/28/77/02/572287702.db2.gz FNZJQCMQXUVCMU-JJFYIABZSA-N -1 0 685.323 7.462 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631550 572287783 /nfs/dbraw/zinc/28/77/83/572287783.db2.gz KFPFGTAKQIWDAM-NVMNQCDNSA-N -1 0 573.296 6.632 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408631692 572287841 /nfs/dbraw/zinc/28/78/41/572287841.db2.gz AMXGIUUYRBFSLW-JJFYIABZSA-N -1 0 502.375 6.940 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631639 572287869 /nfs/dbraw/zinc/28/78/69/572287869.db2.gz ADOCSOVAWDZQIY-FMCGGJTJSA-N -1 0 669.812 8.493 40 0 KKABRM COc1ccc2[nH]c(-c3ccccc3)c(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])c2c1 ZINC000408631737 572287921 /nfs/dbraw/zinc/28/79/21/572287921.db2.gz BJJRIWHNUFGIIT-HMAPJEAMSA-N -1 0 503.967 6.765 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631827 572288041 /nfs/dbraw/zinc/28/80/41/572288041.db2.gz GQZAMTURNGOPLU-UYRXBGFRSA-N -1 0 562.898 7.343 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632116 572288309 /nfs/dbraw/zinc/28/83/09/572288309.db2.gz HKWWSAHMQBMTMK-QFEZKATASA-N -1 0 570.042 6.572 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632128 572288421 /nfs/dbraw/zinc/28/84/21/572288421.db2.gz NQFXXFREBKXZJQ-HMAPJEAMSA-N -1 0 554.466 6.478 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632212 572288479 /nfs/dbraw/zinc/28/84/79/572288479.db2.gz HYZFFVMHUGIUPX-QQXSKIMKSA-N -1 0 547.055 7.287 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632351 572288730 /nfs/dbraw/zinc/28/87/30/572288730.db2.gz DTGMYPBSSYHQSN-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Cl)c1OCc1ccccc1 ZINC000408632356 572288745 /nfs/dbraw/zinc/28/87/45/572288745.db2.gz DVMVYMCAQZVEFK-BKUYFWCQSA-N -1 0 529.401 6.849 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632520 572288805 /nfs/dbraw/zinc/28/88/05/572288805.db2.gz JKODTGRECGTLIU-MWLSYYOVSA-N -1 0 567.667 6.932 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])n[nH]1 ZINC000408632441 572288856 /nfs/dbraw/zinc/28/88/56/572288856.db2.gz QATBEAJUUYTVHI-MFOYZWKCSA-N -1 0 665.266 5.902 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4cccc(Cl)c4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408632563 572288963 /nfs/dbraw/zinc/28/89/63/572288963.db2.gz JQRMFFJKEOZEFX-MXAYSNPKSA-N -1 0 548.020 6.628 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408632545 572288999 /nfs/dbraw/zinc/28/89/99/572288999.db2.gz RDSJBUZLUDXNTE-FBHDLOMBSA-N -1 0 780.209 7.793 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(Sc4ccccc4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408632542 572289051 /nfs/dbraw/zinc/28/90/51/572289051.db2.gz JNISNRPVFJROQC-UNOMPAQXSA-N -1 0 560.451 6.213 40 0 KKABRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccc(Br)cc1 ZINC000408632667 572289103 /nfs/dbraw/zinc/28/91/03/572289103.db2.gz GQLBRSHNRXTPAP-OYKKKHCWSA-N -1 0 579.907 7.417 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408632787 572289243 /nfs/dbraw/zinc/28/92/43/572289243.db2.gz KLPOIWAVKBYLMR-RMORIDSASA-N -1 0 558.443 6.593 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(OCc4cccc5ccccc54)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632758 572289235 /nfs/dbraw/zinc/28/92/35/572289235.db2.gz KESBFCBVTRSEEX-WKIKZPBSSA-N -1 0 648.535 7.210 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(OC)c(OCc4ccccc4)cc3Br)C(=O)[O-])o2)c1 ZINC000408632791 572289256 /nfs/dbraw/zinc/28/92/56/572289256.db2.gz KNFLBCQTYIMMOL-MSXFZWOLSA-N -1 0 599.459 6.322 40 0 KKABRM CCc1nc(SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632781 572289283 /nfs/dbraw/zinc/28/92/83/572289283.db2.gz SKAFNMMQHOTDIX-YVLHZVERSA-N -1 0 524.824 5.588 40 0 KKABRM COc1cccc2c(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])c(-c3ccccc3)[nH]c21 ZINC000408632825 572289326 /nfs/dbraw/zinc/28/93/26/572289326.db2.gz TYNTUTSKKXXYQV-HMAPJEAMSA-N -1 0 533.009 6.508 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632859 572289385 /nfs/dbraw/zinc/28/93/85/572289385.db2.gz KSPQQMWZVJXRBO-ROTLSHHCSA-N -1 0 586.497 7.086 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408632917 572289408 /nfs/dbraw/zinc/28/94/08/572289408.db2.gz HMHRYYZWGCIQLF-XKZIYDEJSA-N -1 0 511.397 6.131 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[O-])n[nH]1 ZINC000408632858 572289451 /nfs/dbraw/zinc/28/94/51/572289451.db2.gz UHMSJTGNNGOQHG-FMCGGJTJSA-N -1 0 586.895 7.001 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4ccccc4Cl)c3)C(=O)[O-])o2)c1 ZINC000408633105 572289697 /nfs/dbraw/zinc/28/96/97/572289697.db2.gz LOBXOINLVCFIGE-KSEXSDGBSA-N -1 0 524.982 6.204 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)[O-])o2)c1 ZINC000408633068 572289698 /nfs/dbraw/zinc/28/96/98/572289698.db2.gz LHLNYULZQSSBMK-JAIQZWGSSA-N -1 0 519.362 6.538 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])n[nH]1 ZINC000408633098 572289709 /nfs/dbraw/zinc/28/97/09/572289709.db2.gz VWQYRSVSRVPBRX-JAIQZWGSSA-N -1 0 546.830 6.682 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])n[nH]1 ZINC000408633213 572289906 /nfs/dbraw/zinc/28/99/06/572289906.db2.gz XEPDRJJXHWQFOD-YSMPRRRNSA-N -1 0 544.032 7.084 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633286 572289908 /nfs/dbraw/zinc/28/99/08/572289908.db2.gz JRBSCBJHBNEVPT-MYYYXRDXSA-N -1 0 549.483 7.493 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccccc1F ZINC000408633233 572289909 /nfs/dbraw/zinc/28/99/09/572289909.db2.gz JEOVRPHQIJKTFH-XKZIYDEJSA-N -1 0 511.962 6.070 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000408633278 572289916 /nfs/dbraw/zinc/28/99/16/572289916.db2.gz JQKMUFVEWDNIJO-MTJSOVHGSA-N -1 0 529.387 6.270 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])o1 ZINC000408633324 572289929 /nfs/dbraw/zinc/28/99/29/572289929.db2.gz MNAAJJJBDBFNRU-NDENLUEZSA-N -1 0 517.047 6.917 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000408633430 572290083 /nfs/dbraw/zinc/29/00/83/572290083.db2.gz KMSBDYGLBWPPJX-MTJSOVHGSA-N -1 0 655.297 7.453 40 0 KKABRM CCn1c(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633630 572290310 /nfs/dbraw/zinc/29/03/10/572290310.db2.gz OGNPFIISTACSMR-XSVYLIDLSA-N -1 0 642.781 8.633 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1OCc1ccccc1 ZINC000408633589 572290335 /nfs/dbraw/zinc/29/03/35/572290335.db2.gz KQZZZUJKPZMXOJ-BKUYFWCQSA-N -1 0 558.397 5.973 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633741 572290435 /nfs/dbraw/zinc/29/04/35/572290435.db2.gz LWWDDGWFXRAWHF-NDENLUEZSA-N -1 0 520.825 7.403 40 0 KKABRM CCOC(=O)Cn1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])c2ccccc21 ZINC000408633726 572290478 /nfs/dbraw/zinc/29/04/78/572290478.db2.gz OUQMGBOJFAVVLQ-BKUYFWCQSA-N -1 0 511.003 5.354 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)cc(I)c3O)C(=O)[O-])o2)c1 ZINC000408633784 572290571 /nfs/dbraw/zinc/29/05/71/572290571.db2.gz PJBVRWLWJFANPH-UUASQNMZSA-N -1 0 605.204 5.044 40 0 KKABRM COC(=O)c1cccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])o2)c1 ZINC000408633793 572290619 /nfs/dbraw/zinc/29/06/19/572290619.db2.gz PMQRNZOYIYJTDU-NDENLUEZSA-N -1 0 512.927 5.663 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633804 572290641 /nfs/dbraw/zinc/29/06/41/572290641.db2.gz PQMATZSLOPPDPT-MXAYSNPKSA-N -1 0 586.497 7.086 40 0 KKABRM O=C([O-])/C(=C/c1cc(Br)ccc1OCc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633844 572290732 /nfs/dbraw/zinc/29/07/32/572290732.db2.gz MKZZDMSURYRXDY-BKUYFWCQSA-N -1 0 543.826 6.949 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])o1 ZINC000408633829 572290763 /nfs/dbraw/zinc/29/07/63/572290763.db2.gz PVAUNGCJKFDKCH-UCQKPKSFSA-N -1 0 532.021 7.382 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[O-])o1 ZINC000408633964 572290812 /nfs/dbraw/zinc/29/08/12/572290812.db2.gz QKTCDUFQZMEJDZ-COEJQBHMSA-N -1 0 606.103 8.741 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408634070 572290950 /nfs/dbraw/zinc/29/09/50/572290950.db2.gz OOKXZMKNQUIBRS-PKAZHMFMSA-N -1 0 558.059 7.474 40 0 KKABRM CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)[O-] ZINC000408634138 572291054 /nfs/dbraw/zinc/29/10/54/572291054.db2.gz PPQYPBOFETWDSQ-YVLHZVERSA-N -1 0 587.721 6.760 40 0 KKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1Br ZINC000408634104 572291088 /nfs/dbraw/zinc/29/10/88/572291088.db2.gz PBZXQEMMOPBZJV-PDGQHHTCSA-N -1 0 508.825 5.997 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)[O-])o1 ZINC000408634273 572291199 /nfs/dbraw/zinc/29/11/99/572291199.db2.gz SZMDINSYVYHLJK-RZNTYIFUSA-N -1 0 656.623 5.531 40 0 KKABRM CCn1c(S/C(=C\c2ccc(I)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634494 572291516 /nfs/dbraw/zinc/29/15/16/572291516.db2.gz VIXUXVMJLLVSTB-LCYFTJDESA-N -1 0 501.733 5.034 40 0 KKABRM 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OBTVTGYYOXCBQI-QTWQPIHQSA-N -1 0 672.329 6.047 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)c1 ZINC000408672575 572316260 /nfs/dbraw/zinc/31/62/60/572316260.db2.gz NYOFCFHKKJZVQO-FZDFQQAASA-N -1 0 528.564 5.342 40 0 KKABRM COc1cc(C(=O)N(CCC(=O)[O-])CCc2ccccc2)cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257307076 572316543 /nfs/dbraw/zinc/31/65/43/572316543.db2.gz SXCNPJUOADYEFO-LJAQVGFWSA-N -1 0 526.004 5.584 40 0 KKABRM O=C([O-])c1cccc(Br)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 ZINC000257310593 572316853 /nfs/dbraw/zinc/31/68/53/572316853.db2.gz UFUVHUXVXCEAMS-UHFFFAOYSA-N -1 0 525.374 5.418 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3c(F)cccc3Cl)ccc2O1 ZINC000257314987 572317241 /nfs/dbraw/zinc/31/72/41/572317241.db2.gz UZKYNYUQXNHPPH-HHHXNRCGSA-N -1 0 516.396 5.725 40 0 KKABRM O=C([O-])CCc1c(-c2cc(Cl)ccc2OCc2ccccc2)nn(Cc2ccccc2)c1-c1cccc(Br)c1 ZINC000257317800 572317515 /nfs/dbraw/zinc/31/75/15/572317515.db2.gz VLFGCFRSUBOOJH-UHFFFAOYSA-N -1 0 601.928 8.278 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4ccc(F)c(Cl)c4)ccc3O2)cc1 ZINC000257317871 572317579 /nfs/dbraw/zinc/31/75/79/572317579.db2.gz VLNYEPXREBQEIZ-HKBQPEDESA-N -1 0 538.059 6.585 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)[C@H](CCc3ccc(Cl)cc3)O[C@H]21 ZINC000257321006 572318038 /nfs/dbraw/zinc/31/80/38/572318038.db2.gz VZRJAUZABKCYOP-VNDOHOEKSA-N -1 0 630.634 7.662 40 0 KKABRM C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000257323378 572318147 /nfs/dbraw/zinc/31/81/47/572318147.db2.gz WJXLYDJRRMDJNS-SANMLTNESA-N -1 0 501.476 5.508 40 0 KKABRM COc1cccc(-c2cc(-c3c(C)cc(C(C)C)cc3OCC(=O)[O-])nn2CCc2ccccc2)c1OC ZINC000257328032 572318674 /nfs/dbraw/zinc/31/86/74/572318674.db2.gz XDVKNKIORQPXOQ-UHFFFAOYSA-N -1 0 514.622 6.372 40 0 KKABRM CCCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)c(CCc2ccccc2)c1 ZINC000257331179 572318864 /nfs/dbraw/zinc/31/88/64/572318864.db2.gz XRSGRYHYCRITFM-UHFFFAOYSA-N -1 0 578.528 6.809 40 0 KKABRM COc1cc(C(=O)N(CCc2ccc(F)cc2)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257332879 572319094 /nfs/dbraw/zinc/31/90/94/572319094.db2.gz XZDHPRZLWSYOAA-NDEPHWFRSA-N -1 0 511.977 5.194 40 0 KKABRM C[C@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)c4cccc5ncccc54)C3)C[C@H]21 ZINC000257339823 572319694 /nfs/dbraw/zinc/31/96/94/572319694.db2.gz ZDJKBHFFYQSMDA-QINSVBNNSA-N -1 0 500.595 5.251 40 0 KKABRM COc1cc(Br)cc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)c1OCC(=O)[O-] ZINC000257340020 572319697 /nfs/dbraw/zinc/31/96/97/572319697.db2.gz ZEDVBWPXROFJNM-UHFFFAOYSA-N -1 0 531.765 6.233 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257340208 572319872 /nfs/dbraw/zinc/31/98/72/572319872.db2.gz ZFBTUZIBZHRNHW-MUUNZHRXSA-N -1 0 513.968 5.253 40 0 KKABRM CC1(C)Oc2ccc(-c3ccccc3)cc2[C@@H]2O[C@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(F)(F)F)CC[C@H]21 ZINC000257341711 572320021 /nfs/dbraw/zinc/32/00/21/572320021.db2.gz ZLNYEQQZXNINLV-OSADXMDESA-N -1 0 559.606 6.275 40 0 KKABRM C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4C[C@@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000094303306 1069684543 /nfs/dbraw/zinc/68/45/43/1069684543.db2.gz RSOPWVCNVAHMQZ-PGFSUSGKSA-N -1 0 782.906 6.248 40 0 KKABRM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1 ZINC000095116613 1069685717 /nfs/dbraw/zinc/68/57/17/1069685717.db2.gz ABVKDFYTGHRDIE-UHFFFAOYSA-N -1 0 503.356 5.216 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1)S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000100506845 1069698196 /nfs/dbraw/zinc/69/81/96/1069698196.db2.gz SSYLIWVHJBIYCX-LNMNGANESA-N -1 0 618.195 7.630 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccccc3)c3c4n2cc(-c2ccc(F)cc2)n4CCCC3)cc1 ZINC000101681324 1069700906 /nfs/dbraw/zinc/70/09/06/1069700906.db2.gz LSKKJGGCVPOKEG-UHFFFAOYSA-N -1 0 527.621 5.977 40 0 KKABRM CC1(C)CC(=O)[C@H]([C@@H](c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H](O)C1 ZINC000408819292 1069743252 /nfs/dbraw/zinc/74/32/52/1069743252.db2.gz RDYGPFKALAAEAM-WSYUGVNVSA-N -1 0 517.018 5.114 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408833344 1069744748 /nfs/dbraw/zinc/74/47/48/1069744748.db2.gz UGGJWQJJKHNOOK-LKWZWFHSSA-N -1 0 683.060 6.114 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccccc4)cc3)cc2)c1 ZINC000408926992 1069755563 /nfs/dbraw/zinc/75/55/63/1069755563.db2.gz XGRPHJGEBPBJHX-UHFFFAOYSA-N -1 0 534.659 6.049 40 0 KKABRM CCC(=O)O[C@H](O[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])[P@H](=O)CCCCc1ccccc1)C(C)C ZINC000604971872 1069784692 /nfs/dbraw/zinc/78/46/92/1069784692.db2.gz NAMZDMCNNVABOB-FGMVWKIJSA-N -1 0 563.672 5.729 40 0 KKABRM COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)[O-])c(CCc4ccc(C(C)C)cc4)n3)C[C@H]21 ZINC000585266130 1069815833 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Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1 ZINC000408828937 1070014744 /nfs/dbraw/zinc/01/47/44/1070014744.db2.gz JZIVZGJKTZWXKJ-USDTVRPUSA-N -1 0 610.091 5.794 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408831576 1070020968 /nfs/dbraw/zinc/02/09/68/1070020968.db2.gz WDYUSFSPXMDSNN-POKSHJSXSA-N -1 0 620.683 5.211 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000408831547 1070021015 /nfs/dbraw/zinc/02/10/15/1070021015.db2.gz OEJKEKMSJYZWNQ-WGJPBTIMSA-N -1 0 636.726 6.007 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000408830591 1070018625 /nfs/dbraw/zinc/01/86/25/1070018625.db2.gz SKMALIWUATVSGX-WOSHRIRTSA-N -1 0 636.129 5.805 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408839678 1070041569 /nfs/dbraw/zinc/04/15/69/1070041569.db2.gz BUNLQZBPPSGKCH-ISZRBDKASA-N -1 0 649.700 5.299 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(=O)/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000408839653 1070041596 /nfs/dbraw/zinc/04/15/96/1070041596.db2.gz BRUTYPBVPKJIQN-HVDVVURSSA-N -1 0 619.674 5.290 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1cccs1 ZINC000408841063 1070043944 /nfs/dbraw/zinc/04/39/44/1070043944.db2.gz ITEDXFGEDJGGBG-FBRKSOCZSA-N -1 0 596.686 5.264 40 0 KKABRM O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000408845147 1070051638 /nfs/dbraw/zinc/05/16/38/1070051638.db2.gz OZXXGSIQDQPSBN-WUXMJOGZSA-N -1 0 513.594 6.130 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000408863645 1070080054 /nfs/dbraw/zinc/08/00/54/1070080054.db2.gz OEHRYOYQSLRWPB-DWLKXISJSA-N -1 0 725.219 6.274 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408861924 1070078025 /nfs/dbraw/zinc/07/80/25/1070078025.db2.gz VNNHPAQCANJBDE-NTNOMAAHSA-N -1 0 711.192 5.883 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000408865655 1070083665 /nfs/dbraw/zinc/08/36/65/1070083665.db2.gz DFFQNJJUGIYBIB-FUFNRSNVSA-N -1 0 637.110 5.207 40 0 KKABRM O=c1[nH]c(-c2cc(I)cc(I)c2[O-])nc2sc3c(c21)CCCCC3 ZINC000408992087 1070359755 /nfs/dbraw/zinc/35/97/55/1070359755.db2.gz RZJCSQIEPFNIBF-UHFFFAOYSA-N -1 0 564.186 5.248 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408996219 1070365072 /nfs/dbraw/zinc/36/50/72/1070365072.db2.gz LNNKZSLXYBRHPK-MQIAMDAWSA-N -1 0 687.952 5.190 40 0 KKABRM C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002004 1070378213 /nfs/dbraw/zinc/37/82/13/1070378213.db2.gz 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527.705 7.206 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585267375 1071008944 /nfs/dbraw/zinc/00/89/44/1071008944.db2.gz LQIUKPFZDBAPOU-HHHXNRCGSA-N -1 0 531.958 6.412 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)ccc2O1 ZINC000585267266 1071010140 /nfs/dbraw/zinc/01/01/40/1071010140.db2.gz JDCTYWZQRVSDAC-AREMUKBSSA-N -1 0 502.369 5.796 40 0 KKABRM CC(C)c1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccccc2)cc1 ZINC000585267299 1071010504 /nfs/dbraw/zinc/01/05/04/1071010504.db2.gz JVJWASVALWOSKL-YTTGMZPUSA-N -1 0 597.159 7.107 40 0 KKABRM C[C@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)[O-])ccc2O1 ZINC000585267041 1071010616 /nfs/dbraw/zinc/01/06/16/1071010616.db2.gz IRTUZYPBJGDTBX-LJAQVGFWSA-N -1 0 536.466 5.935 40 0 KKABRM O=C([O-])CN(CCOc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1c(Cl)cccc1Cl ZINC000585267069 1071010771 /nfs/dbraw/zinc/01/07/71/1071010771.db2.gz 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/nfs/dbraw/zinc/01/20/27/1071012027.db2.gz LEBBYHRAFFAVFO-HHHXNRCGSA-N -1 0 576.409 6.521 40 0 KKABRM O=C([O-])CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585267164 1071012221 /nfs/dbraw/zinc/01/22/21/1071012221.db2.gz KSWVCNHVLIDVKY-UHFFFAOYSA-N -1 0 622.732 7.194 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCc1ccc(Cl)cc1)CC(=O)[O-] ZINC000585268349 1071014678 /nfs/dbraw/zinc/01/46/78/1071014678.db2.gz ZPEAHSMWXKWQRY-HKBQPEDESA-N -1 0 617.577 6.988 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Br)c4)ccc3O2)cc1 ZINC000585266993 1071012468 /nfs/dbraw/zinc/01/24/68/1071012468.db2.gz HWPCECZKBKAVAI-PMERELPUSA-N -1 0 550.493 6.626 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 ZINC000585266978 1071012570 /nfs/dbraw/zinc/01/25/70/1071012570.db2.gz FCRHIKVHJJAYME-UUWRZZSWSA-N -1 0 527.705 7.161 40 0 KKABRM CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267021 1071012942 /nfs/dbraw/zinc/01/29/42/1071012942.db2.gz FQFLJGSQJKMJIZ-SSEXGKCCSA-N -1 0 506.042 6.346 40 0 KKABRM O=C([O-])CCN(Cc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 ZINC000585268207 1071014990 /nfs/dbraw/zinc/01/49/90/1071014990.db2.gz XJQZDVZXRBLQAJ-UHFFFAOYSA-N -1 0 540.708 6.101 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC[C@H]2Cc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585268204 1071014757 /nfs/dbraw/zinc/01/47/57/1071014757.db2.gz XIKHZDODXVKLQM-LJAQVGFWSA-N -1 0 583.132 5.896 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCC(=O)[O-])CC(c3ccccc3)c3ccccc3)ccc2O1 ZINC000585268734 1071014792 /nfs/dbraw/zinc/01/47/92/1071014792.db2.gz XUBHTONDMVYBPE-PSXMRANNSA-N -1 0 582.140 7.344 40 0 KKABRM Cc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585268031 1071014016 /nfs/dbraw/zinc/01/40/16/1071014016.db2.gz URSDJYPBWMXDRS-NDEPHWFRSA-N -1 0 522.439 5.811 40 0 KKABRM Cc1c2ccccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585270564 1071018975 /nfs/dbraw/zinc/01/89/75/1071018975.db2.gz ZRJYSZSZNRDEIO-GDLZYMKVSA-N -1 0 601.769 6.224 40 0 KKABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585268238 1071015061 /nfs/dbraw/zinc/01/50/61/1071015061.db2.gz YBFQEQUAZYVMLJ-LJAQVGFWSA-N -1 0 525.567 6.321 40 0 KKABRM Cc1c2cccc(Cl)c2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000585271275 1071023988 /nfs/dbraw/zinc/02/39/88/1071023988.db2.gz FJBMNZCJODMVEM-UHFFFAOYSA-N -1 0 608.160 6.097 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2c(C)cccc2C)c1C(=O)[N-]S(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000585271379 1071024463 /nfs/dbraw/zinc/02/44/63/1071024463.db2.gz GKNCOOSCTJRIEC-UHFFFAOYSA-N -1 0 638.186 6.160 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585271266 1071026180 /nfs/dbraw/zinc/02/61/80/1071026180.db2.gz FDNFEYPAECRPNJ-MHZLTWQESA-N -1 0 638.186 6.323 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCOc2c(C)cccc2C)c1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585272702 1071028732 /nfs/dbraw/zinc/02/87/32/1071028732.db2.gz PSEZACXRRWRVAH-HHHXNRCGSA-N -1 0 652.213 6.407 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 ZINC000585274491 1071031129 /nfs/dbraw/zinc/03/11/29/1071031129.db2.gz YXPJEQZPQLJDLT-UHFFFAOYSA-N -1 0 706.714 6.882 40 0 KKABRM Cc1c2cccc(Cl)c2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585274024 1071029962 /nfs/dbraw/zinc/02/99/62/1071029962.db2.gz YOLHKFSGZQNXJL-MUUNZHRXSA-N -1 0 636.214 6.877 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000585274057 1071031645 /nfs/dbraw/zinc/03/16/45/1071031645.db2.gz VGAAXEBKVBBSET-UHFFFAOYSA-N -1 0 694.659 5.482 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@H](C)O2 ZINC000585280436 1071036408 /nfs/dbraw/zinc/03/64/08/1071036408.db2.gz NNTWSKBDPDMGFB-FQEVSTJZSA-N -1 0 644.577 6.489 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585273443 1071034291 /nfs/dbraw/zinc/03/42/91/1071034291.db2.gz RIUWRTREUHPLAR-JOCHJYFZSA-N -1 0 658.242 5.920 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2ccccc2n1CCCc1ccccc1 ZINC000585273400 1071034433 /nfs/dbraw/zinc/03/44/33/1071034433.db2.gz ULVXGLGNPRSLQI-MHZLTWQESA-N -1 0 573.715 5.383 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)ccc12 ZINC000585280681 1071035241 /nfs/dbraw/zinc/03/52/41/1071035241.db2.gz RDJYBPOGWXAJRL-UHFFFAOYSA-N -1 0 700.323 7.117 40 0 KKABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1ccc3c(c1)[C@@H]1O[C@H](Cc4ccc(F)cc4)CC[C@H]1C(C)(C)O3)O[C@@H](C)C(=O)N2 ZINC000585280573 1071035855 /nfs/dbraw/zinc/03/58/55/1071035855.db2.gz PRHAQZXJOPTJDU-SVFMSCPCSA-N -1 0 608.688 5.222 40 0 KKABRM CCc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)cc21 ZINC000585281317 1071038915 /nfs/dbraw/zinc/03/89/15/1071038915.db2.gz YTPHAOOVGUTJIQ-QFIPXVFZSA-N -1 0 638.186 6.398 40 0 KKABRM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409106690 1071069874 /nfs/dbraw/zinc/06/98/74/1071069874.db2.gz SNFHPBKBSNZNRP-DTQASYIRSA-N -1 0 599.253 5.087 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O)Nc1ccccc1Cl ZINC000409251148 1071075786 /nfs/dbraw/zinc/07/57/86/1071075786.db2.gz OPDMPZFAVFIPHB-MKMNVTDBSA-N -1 0 546.624 5.246 40 0 KKABRM O=C(CN1C(=O)SC(=Cc2cc(I)c([O-])c(I)c2)C1=O)c1ccc(Cl)cc1 ZINC000409270438 1071076651 /nfs/dbraw/zinc/07/66/51/1071076651.db2.gz FZAVWEKEOQBZMB-VIZOYTHASA-N -1 0 625.609 5.174 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc1 ZINC000408924466 1071082022 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COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408943974 1071261010 /nfs/dbraw/zinc/26/10/10/1071261010.db2.gz ZWBOCSDXWUVHFE-QRVIBDJDSA-N -1 0 611.470 5.718 40 0 KKABRM CC(C)[Si](O[C@@H](CNC(=O)OCc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])(C(C)C)C(C)C ZINC000199845495 1071266378 /nfs/dbraw/zinc/26/63/78/1071266378.db2.gz QZLBJPHMNRGKEP-DHIUTWEWSA-N -1 0 538.758 5.842 40 0 KKABRM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@]3(C)CC[C@@]3(C(=O)[O-])CC[C@@H](C)[C@H](C)[C@@]23C)C1(C)C ZINC000584578830 1071295472 /nfs/dbraw/zinc/29/54/72/1071295472.db2.gz SRJKZPYXHPVKES-NJUCLAGHSA-N -1 0 512.775 8.050 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(SC)cc4)cc3)cc2)c(OC)c1 ZINC000408702573 1071448085 /nfs/dbraw/zinc/44/80/85/1071448085.db2.gz MPKDXTCYUZIIIE-UHFFFAOYSA-N -1 0 627.766 5.304 40 0 KKABRM COc1ccc2c(Cl)c(C(=O)Nn3c(CCC(=O)[O-])ccc3-c3ccc(Cl)cc3)sc2c1Cl ZINC000408972425 1071449806 /nfs/dbraw/zinc/44/98/06/1071449806.db2.gz TYJIKXWTKKFOMY-UHFFFAOYSA-N -1 0 523.825 6.740 40 0 KKABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)cc1 ZINC000408970519 1071455224 /nfs/dbraw/zinc/45/52/24/1071455224.db2.gz ASIFXNGTPWGMEA-UHFFFAOYSA-N -1 0 507.826 7.040 40 0 KKABRM COc1ccc2c(Cl)c(C(=O)Nn3c(CCC(=O)[O-])ccc3-c3ccc(F)cc3)sc2c1Cl ZINC000408970033 1071456621 /nfs/dbraw/zinc/45/66/21/1071456621.db2.gz YXZDGABXZCMINQ-UHFFFAOYSA-N -1 0 507.370 6.225 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000408712577 1071482595 /nfs/dbraw/zinc/48/25/95/1071482595.db2.gz UZNSMMGMSSIJPO-UHFFFAOYSA-N -1 0 664.589 6.030 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3C)cc2)c1 ZINC000408712186 1071487292 /nfs/dbraw/zinc/48/72/92/1071487292.db2.gz NZURCRILTZSYHI-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5c3CCCC5)CCCC4)sc2c1 ZINC000408984125 1071513152 /nfs/dbraw/zinc/51/31/52/1071513152.db2.gz LYMMSCHTVDRENY-UHFFFAOYSA-N -1 0 545.686 6.238 40 0 KKABRM CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000408978586 1071548664 /nfs/dbraw/zinc/54/86/64/1071548664.db2.gz AABONUWHCRYJDM-UHFFFAOYSA-N -1 0 519.648 6.102 40 0 KKABRM Cc1ccccc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737020 1071553183 /nfs/dbraw/zinc/55/31/83/1071553183.db2.gz KUKFOHJUEJOFBY-NRFANRHFSA-N -1 0 656.258 5.386 40 0 KKABRM Cc1ccc(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c(C)c1 ZINC000408736784 1071555091 /nfs/dbraw/zinc/55/50/91/1071555091.db2.gz HXYHUYDEWKXNMQ-QFIPXVFZSA-N -1 0 670.285 5.694 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408993409 1071565939 /nfs/dbraw/zinc/56/59/39/1071565939.db2.gz DQEQMOSTKZUJBM-CBYYHRJHSA-N -1 0 595.098 5.132 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408990230 1071591654 /nfs/dbraw/zinc/59/16/54/1071591654.db2.gz JZKLOIXWMOEZNT-KOBOZNMDSA-N -1 0 608.672 5.227 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1)OCc1ccccc1 ZINC000409002761 1071639785 /nfs/dbraw/zinc/63/97/85/1071639785.db2.gz PWGSSNBCGVJRRU-FQEVSTJZSA-N -1 0 755.572 6.494 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409002055 1071642348 /nfs/dbraw/zinc/64/23/48/1071642348.db2.gz SERYERYAKJEXLG-WDONWYDGSA-N -1 0 597.545 5.670 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409001610 1071644575 /nfs/dbraw/zinc/64/45/75/1071644575.db2.gz WSONECBFUIYMJN-WDONWYDGSA-N -1 0 641.996 5.779 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(C(=O)[O-])cc6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000408755177 1071647249 /nfs/dbraw/zinc/64/72/49/1071647249.db2.gz BUXPHBIUSHKJGU-IMUCPKNRSA-N -1 0 590.657 5.294 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408753776 1071655268 /nfs/dbraw/zinc/65/52/68/1071655268.db2.gz HZMFIXLEXVKWSP-SCRHHBKZSA-N -1 0 700.405 5.183 40 0 KKABRM Cc1c(F)cccc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998672 1071658675 /nfs/dbraw/zinc/65/86/75/1071658675.db2.gz BSLCBUXSQJCHEE-NRFANRHFSA-N -1 0 674.248 5.525 40 0 KKABRM Cc1cc(Br)c(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OC(C)(C)C)cc1C ZINC000408997803 1071662090 /nfs/dbraw/zinc/66/20/90/1071662090.db2.gz IJKIYPCHXWOWMK-GOSISDBHSA-N -1 0 715.164 6.055 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409016242 1071668855 /nfs/dbraw/zinc/66/88/55/1071668855.db2.gz QOKZBBIERSYURF-FJNIOPPGSA-N -1 0 847.522 6.240 40 0 KKABRM CC(C)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408750667 1071674854 /nfs/dbraw/zinc/67/48/54/1071674854.db2.gz QCFMNNFBJLQMFN-UHFFFAOYSA-N -1 0 702.082 8.045 40 0 KKABRM CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409014298 1071676611 /nfs/dbraw/zinc/67/66/11/1071676611.db2.gz WZKISQYXXSJMIU-OTGIAGGSSA-N -1 0 520.401 5.570 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000408750360 1071677176 /nfs/dbraw/zinc/67/71/76/1071677176.db2.gz LUPRRUPLUBDDRV-PKTZIBPZSA-N -1 0 530.671 6.768 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)cc1Cl ZINC000408750196 1071678874 /nfs/dbraw/zinc/67/88/74/1071678874.db2.gz LLDBPRBXPXQTQF-IRXDYDNUSA-N -1 0 518.060 5.818 40 0 KKABRM Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c(C)c1 ZINC000408749828 1071680472 /nfs/dbraw/zinc/68/04/72/1071680472.db2.gz JDVBMEJGHGBVRD-UHFFFAOYSA-N -1 0 778.180 9.514 40 0 KKABRM COc1ccc(CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1 ZINC000408749852 1071680496 /nfs/dbraw/zinc/68/04/96/1071680496.db2.gz JOHXVIXBCOBWMC-UHFFFAOYSA-N -1 0 766.125 8.598 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 ZINC000408749166 1071686836 /nfs/dbraw/zinc/68/68/36/1071686836.db2.gz DZVXWFXBVHTGIU-UHFFFAOYSA-N -1 0 804.989 9.896 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(Br)cc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000408758117 1071708249 /nfs/dbraw/zinc/70/82/49/1071708249.db2.gz VOAYDGIEVKFHKO-YVBHXKDBSA-N -1 0 643.946 6.693 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409022195 1071720070 /nfs/dbraw/zinc/72/00/70/1071720070.db2.gz IKXXMATZQRSWPU-USDTVRPUSA-N -1 0 763.635 5.826 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000409022242 1071720108 /nfs/dbraw/zinc/72/01/08/1071720108.db2.gz KNJJXXHYCPVPHC-PRPIGUFTSA-N -1 0 830.697 6.613 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000409023410 1071715930 /nfs/dbraw/zinc/71/59/30/1071715930.db2.gz MJNKAADMLPVKLF-ADUBFANXSA-N -1 0 816.670 6.225 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000409022734 1071717724 /nfs/dbraw/zinc/71/77/24/1071717724.db2.gz RAJAMFXMOLGEEU-VCLSCOGJSA-N -1 0 832.669 5.843 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409021038 1071724407 /nfs/dbraw/zinc/72/44/07/1071724407.db2.gz XCZRJESHUMTTDL-MQMKENTISA-N -1 0 581.428 5.802 40 0 KKABRM CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409017431 1071736440 /nfs/dbraw/zinc/73/64/40/1071736440.db2.gz ZWXSBBNSYYYJJD-RQZCQDPDSA-N -1 0 555.244 5.934 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409017352 1071736509 /nfs/dbraw/zinc/73/65/09/1071736509.db2.gz NCFXYLMTSGJSNX-IQPMGOHCSA-N -1 0 814.698 6.949 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1 ZINC000409045315 1071842836 /nfs/dbraw/zinc/84/28/36/1071842836.db2.gz ILMVQIBOLXUMKH-CRCYZHLCSA-N -1 0 607.084 5.197 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409043640 1071856989 /nfs/dbraw/zinc/85/69/89/1071856989.db2.gz SNLYJZSLVUHEKE-NWKGEQBZSA-N -1 0 628.342 5.182 40 0 KKABRM CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409042157 1071872869 /nfs/dbraw/zinc/87/28/69/1071872869.db2.gz BQGBUFCVZPIVIY-ASZNLBCTSA-N -1 0 677.573 5.237 40 0 KKABRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1Nc1ccccc1 ZINC000408796205 1071879847 /nfs/dbraw/zinc/87/98/47/1071879847.db2.gz DUOVWKMOLZCBFJ-IUPQIPEJSA-N -1 0 645.324 6.655 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)S2)cc1 ZINC000408791426 1071891055 /nfs/dbraw/zinc/89/10/55/1071891055.db2.gz YPUZSLHWEDYVGP-UMMPJKARSA-N -1 0 529.445 6.433 40 0 KKABRM Cc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])S1 ZINC000408807234 1071901292 /nfs/dbraw/zinc/90/12/92/1071901292.db2.gz KSOBVULXFFYNAK-UHFFFAOYSA-N -1 0 503.623 5.642 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409038358 1071908941 /nfs/dbraw/zinc/90/89/41/1071908941.db2.gz OMEAUPFOTVJBHR-UHSYMONFSA-N -1 0 686.783 5.270 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000409047363 1071910776 /nfs/dbraw/zinc/91/07/76/1071910776.db2.gz MJWJAYNHPDJQHE-CRCYZHLCSA-N -1 0 607.084 5.197 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409049228 1071966684 /nfs/dbraw/zinc/96/66/84/1071966684.db2.gz YJGZTJPWBIFZFG-BXMULHQWSA-N -1 0 800.522 6.396 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000409080882 1072119224 /nfs/dbraw/zinc/11/92/24/1072119224.db2.gz OHRWKWUFQSRWIP-DUCIMOQJSA-N -1 0 661.736 5.168 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)[O-])ccc5C)o4)c(=O)n32)cc1 ZINC000409085234 1072179924 /nfs/dbraw/zinc/17/99/24/1072179924.db2.gz RTDQMOWHYKPBEI-PYCBVSLESA-N -1 0 605.672 5.149 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000409083080 1072204763 /nfs/dbraw/zinc/20/47/63/1072204763.db2.gz KLYRSCAWCZGLQO-LYRGBEMXSA-N -1 0 610.917 5.004 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082344 1072213499 /nfs/dbraw/zinc/21/34/99/1072213499.db2.gz SCTNBTOAWBJOFW-NCBZSOBPSA-N -1 0 686.806 5.090 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409094897 1072243314 /nfs/dbraw/zinc/24/33/14/1072243314.db2.gz AIYJQWKUNNNIEO-PYCBVSLESA-N -1 0 646.165 5.043 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409101690 1072312187 /nfs/dbraw/zinc/31/21/87/1072312187.db2.gz XGTYTGXTHQMTRL-DWLKXISJSA-N -1 0 661.780 5.543 40 0 KKABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409100907 1072317822 /nfs/dbraw/zinc/31/78/22/1072317822.db2.gz XESFLEDFQHXHRQ-GIJQJNRQSA-N -1 0 613.280 5.477 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409098806 1072328878 /nfs/dbraw/zinc/32/88/78/1072328878.db2.gz MAYLHMUKBCXRKT-ZVHZXABRSA-N -1 0 641.496 5.809 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2I)cc1 ZINC000409097787 1072335539 /nfs/dbraw/zinc/33/55/39/1072335539.db2.gz OMIZAOPQFMTTJR-KEBDBYFISA-N -1 0 700.654 5.924 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409097538 1072336935 /nfs/dbraw/zinc/33/69/35/1072336935.db2.gz IXEJJGWNAJPUCW-SVXDAGRPSA-N -1 0 621.715 5.224 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409106471 1072343874 /nfs/dbraw/zinc/34/38/74/1072343874.db2.gz RZAFVFJWNCIUBN-RGVLZGJSSA-N -1 0 578.437 5.113 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409104481 1072354399 /nfs/dbraw/zinc/35/43/99/1072354399.db2.gz IZBYXPYHIBLHII-PQRKSKNISA-N -1 0 616.139 5.034 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409104338 1072355234 /nfs/dbraw/zinc/35/52/34/1072355234.db2.gz CZIYJCFOXAGICM-JEBSQDRDSA-N -1 0 740.676 6.305 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Br)s1 ZINC000409114402 1072380921 /nfs/dbraw/zinc/38/09/21/1072380921.db2.gz JKNXTJLTEHUPAP-UHFFFAOYSA-N -1 0 541.392 5.131 40 0 KKABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409114635 1072381011 /nfs/dbraw/zinc/38/10/11/1072381011.db2.gz HVQCSOAFBUYGBP-UHFFFAOYSA-N -1 0 532.017 7.398 40 0 KKABRM CCOc1cc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409111039 1072393943 /nfs/dbraw/zinc/39/39/43/1072393943.db2.gz AJINJTBDIFWZBN-SANMLTNESA-N -1 0 622.468 6.191 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O ZINC000409126519 1072451508 /nfs/dbraw/zinc/45/15/08/1072451508.db2.gz BVUKPFJGEDIQMV-GIDUJCDVSA-N -1 0 596.080 6.218 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409126602 1072452012 /nfs/dbraw/zinc/45/20/12/1072452012.db2.gz CYQMZYOFWSSNIX-OEAKJJBVSA-N -1 0 530.042 6.633 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409125793 1072456581 /nfs/dbraw/zinc/45/65/81/1072456581.db2.gz KLPWTVBYYTZVMR-LPYMAVHISA-N -1 0 560.466 6.352 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O ZINC000409137110 1072474240 /nfs/dbraw/zinc/47/42/40/1072474240.db2.gz VCMGEPOFSMMSKB-GIDUJCDVSA-N -1 0 507.178 6.000 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2Br)cc1 ZINC000409130013 1072516608 /nfs/dbraw/zinc/51/66/08/1072516608.db2.gz LQGXRRYMFJOWGD-LFVJCYFKSA-N -1 0 552.446 6.395 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409128494 1072525516 /nfs/dbraw/zinc/52/55/16/1072525516.db2.gz FSJBIQRNUBUPRL-LFVJCYFKSA-N -1 0 538.021 6.295 40 0 KKABRM CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl ZINC000409349327 1072550317 /nfs/dbraw/zinc/55/03/17/1072550317.db2.gz PVNLCIXFNGJVBP-FQEVSTJZSA-N -1 0 564.495 5.551 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409376060 1072623239 /nfs/dbraw/zinc/62/32/39/1072623239.db2.gz SYIMFGFSTAGPLQ-NHCUHLMSSA-N -1 0 678.332 5.970 40 0 KKABRM CN(C)c1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409377141 1072626769 /nfs/dbraw/zinc/62/67/69/1072626769.db2.gz FBZOXHFXOYFZEQ-VXKWHMMOSA-N -1 0 612.479 5.265 40 0 KKABRM CN(C)c1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409377142 1072626796 /nfs/dbraw/zinc/62/67/96/1072626796.db2.gz FBZOXHFXOYFZEQ-YADHBBJMSA-N -1 0 612.479 5.265 40 0 KKABRM Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c(C)c1 ZINC000409374790 1072635450 /nfs/dbraw/zinc/63/54/50/1072635450.db2.gz ZKKFMTMYWSVPEE-NHDPSOOVSA-N -1 0 524.982 5.898 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 ZINC000409372382 1072645416 /nfs/dbraw/zinc/64/54/16/1072645416.db2.gz YXHJYLQFOYZRPW-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)cc1C ZINC000409372013 1072647836 /nfs/dbraw/zinc/64/78/36/1072647836.db2.gz NQSCOKXAJKZBCC-UHFFFAOYSA-N -1 0 519.066 6.600 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409369762 1072656881 /nfs/dbraw/zinc/65/68/81/1072656881.db2.gz GCSYAWQYICHMTJ-WOJBJXKFSA-N -1 0 638.300 6.505 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409369530 1072658462 /nfs/dbraw/zinc/65/84/62/1072658462.db2.gz CLXGNKJNLWJULI-UXHICEINSA-N -1 0 615.647 5.884 40 0 KKABRM Cc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378800 1072672610 /nfs/dbraw/zinc/67/26/10/1072672610.db2.gz RRWLHQSFWLKBFE-NHCUHLMSSA-N -1 0 583.437 5.507 40 0 KKABRM COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409378674 1072674080 /nfs/dbraw/zinc/67/40/80/1072674080.db2.gz RJDZAUHOMLLZNY-RTWAWAEBSA-N -1 0 599.436 5.207 40 0 KKABRM COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409378675 1072674133 /nfs/dbraw/zinc/67/41/33/1072674133.db2.gz RJDZAUHOMLLZNY-SFTDATJTSA-N -1 0 599.436 5.207 40 0 KKABRM COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378604 1072675646 /nfs/dbraw/zinc/67/56/46/1072675646.db2.gz QOAPOWRIYQQPAC-SFTDATJTSA-N -1 0 599.436 5.207 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378289 1072676787 /nfs/dbraw/zinc/67/67/87/1072676787.db2.gz ONSGSLIXIUDYTG-VXKWHMMOSA-N -1 0 641.473 5.375 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000409378232 1072676843 /nfs/dbraw/zinc/67/68/43/1072676843.db2.gz NVIPJPCNLFYAEP-UXHICEINSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1Cl ZINC000409378193 1072677754 /nfs/dbraw/zinc/67/77/54/1072677754.db2.gz NKMNRUFWGSITEF-UXHICEINSA-N -1 0 615.647 5.884 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc21 ZINC000409377922 1072677820 /nfs/dbraw/zinc/67/78/20/1072677820.db2.gz KOKSEFYLQGEBCU-ZEQRLZLVSA-N -1 0 552.366 5.621 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1Cl ZINC000409378191 1072677866 /nfs/dbraw/zinc/67/78/66/1072677866.db2.gz NKMNRUFWGSITEF-PMACEKPBSA-N -1 0 615.647 5.884 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1 ZINC000409384116 1072681103 /nfs/dbraw/zinc/68/11/03/1072681103.db2.gz BDNDSTPRRDRYKZ-VQTJNVASSA-N -1 0 648.306 5.961 40 0 KKABRM O=C([O-])c1cccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c3ccccc32)c1 ZINC000409386976 1072683015 /nfs/dbraw/zinc/68/30/15/1072683015.db2.gz PIEXDTNMHMBCID-DICXZTSXSA-N -1 0 551.624 5.009 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409386459 1072686683 /nfs/dbraw/zinc/68/66/83/1072686683.db2.gz LRRDQUMUQLLKAW-VQTJNVASSA-N -1 0 570.303 5.487 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409385519 1072692041 /nfs/dbraw/zinc/69/20/41/1072692041.db2.gz LBBBCCKWTWKVRC-WSDLNYQXSA-N -1 0 616.442 5.741 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384629 1072697098 /nfs/dbraw/zinc/69/70/98/1072697098.db2.gz DXHGLCOXPONKOZ-MTJSOVHGSA-N -1 0 571.518 6.732 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384303 1072700250 /nfs/dbraw/zinc/70/02/50/1072700250.db2.gz AQSGAZDSNYBYHC-XKZIYDEJSA-N -1 0 563.701 6.024 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409383245 1072703758 /nfs/dbraw/zinc/70/37/58/1072703758.db2.gz VFYJQWYGKNLEJW-YSMPRRRNSA-N -1 0 651.535 5.746 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 ZINC000409166427 1072704105 /nfs/dbraw/zinc/70/41/05/1072704105.db2.gz FPTSFODJNMBDQY-YTTGMZPUSA-N -1 0 601.750 5.873 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409382352 1072707517 /nfs/dbraw/zinc/70/75/17/1072707517.db2.gz KKMZIAQEIQGFLT-UXHICEINSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409382221 1072708503 /nfs/dbraw/zinc/70/85/03/1072708503.db2.gz MAVBQFDHFISGNI-WOJBJXKFSA-N -1 0 682.751 6.614 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409382214 1072708515 /nfs/dbraw/zinc/70/85/15/1072708515.db2.gz MAVBQFDHFISGNI-UXHICEINSA-N -1 0 682.751 6.614 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409382099 1072708940 /nfs/dbraw/zinc/70/89/40/1072708940.db2.gz KKMZIAQEIQGFLT-PMACEKPBSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F ZINC000409381401 1072712748 /nfs/dbraw/zinc/71/27/48/1072712748.db2.gz GRDYNKGSPGMAHE-VQTJNVASSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 ZINC000409380523 1072717825 /nfs/dbraw/zinc/71/78/25/1072717825.db2.gz NETLNNJBGFVBAF-PMACEKPBSA-N -1 0 603.855 5.852 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)c(Cl)c2)cc1 ZINC000409380066 1072720185 /nfs/dbraw/zinc/72/01/85/1072720185.db2.gz GUKQWGSKGMSCLV-FCHUYYIVSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 ZINC000409379689 1072721803 /nfs/dbraw/zinc/72/18/03/1072721803.db2.gz ZNCBSJUAALWDJL-UXHICEINSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 ZINC000409379690 1072721813 /nfs/dbraw/zinc/72/18/13/1072721813.db2.gz ZNCBSJUAALWDJL-VQTJNVASSA-N -1 0 536.751 5.121 40 0 KKABRM CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409394293 1072723157 /nfs/dbraw/zinc/72/31/57/1072723157.db2.gz YDOHFMGPYCOTAQ-CFRMEGHHSA-N -1 0 626.472 5.354 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c(C)c1 ZINC000409389427 1072733353 /nfs/dbraw/zinc/73/33/53/1072733353.db2.gz YVLOEMJZNPYONP-VXKWHMMOSA-N -1 0 597.464 5.815 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)o1 ZINC000409387608 1072742863 /nfs/dbraw/zinc/74/28/63/1072742863.db2.gz XGFBRWOPSZXJDI-SRZZPIQSSA-N -1 0 602.415 5.351 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000409184669 1072775402 /nfs/dbraw/zinc/77/54/02/1072775402.db2.gz ZAMWKKDCTQOIBI-UHFFFAOYSA-N -1 0 644.171 5.609 40 0 KKABRM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409183910 1072779906 /nfs/dbraw/zinc/77/99/06/1072779906.db2.gz UYEAITBGPOBCGB-UHFFFAOYSA-N -1 0 644.171 5.691 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 ZINC000409182995 1072787625 /nfs/dbraw/zinc/78/76/25/1072787625.db2.gz QSULXORHKFSDBP-UHFFFAOYSA-N -1 0 593.727 5.331 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000409411094 1072798405 /nfs/dbraw/zinc/79/84/05/1072798405.db2.gz ULUZRZJUBGJORI-UHFFFAOYSA-N -1 0 500.020 5.148 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)cc1 ZINC000409410864 1072801646 /nfs/dbraw/zinc/80/16/46/1072801646.db2.gz RHMJOWCUNSBXAI-UHFFFAOYSA-N -1 0 614.145 6.209 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1C ZINC000409410700 1072802853 /nfs/dbraw/zinc/80/28/53/1072802853.db2.gz OOUHMQNNUJPEFX-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 ZINC000409409092 1072812751 /nfs/dbraw/zinc/81/27/51/1072812751.db2.gz MYKPLUQFGMDDHI-UHFFFAOYSA-N -1 0 549.674 5.466 40 0 KKABRM Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2C)c1 ZINC000409407797 1072819852 /nfs/dbraw/zinc/81/98/52/1072819852.db2.gz HWZMPKJUXWJMMJ-UHFFFAOYSA-N -1 0 500.620 6.244 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(OCc2cccc(Br)c2)c(I)c1)C(=O)[O-] ZINC000644163750 1072832917 /nfs/dbraw/zinc/83/29/17/1072832917.db2.gz LQBZOEUOEXIJCY-QGZVFWFLSA-N -1 0 702.121 5.758 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000409193413 1072850417 /nfs/dbraw/zinc/85/04/17/1072850417.db2.gz JXJXXWILYIFLDW-MFKUBSTISA-N -1 0 515.974 7.011 40 0 KKABRM Cc1nnc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])[nH]1 ZINC000409191621 1072860391 /nfs/dbraw/zinc/86/03/91/1072860391.db2.gz JKPJXIUAFHCJFS-PXNMLYILSA-N -1 0 619.222 5.119 40 0 KKABRM CCOC(=O)c1c(C)[nH]c2c1c1c([O-])c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C=CC=C(C)C(=O)N1 ZINC001260493779 1072918305 /nfs/dbraw/zinc/91/83/05/1072918305.db2.gz QHJZCLDQJWBCOB-RDFWCUOPSA-N -1 0 806.906 6.015 40 0 KKABRM COc1ccc([C@@H]2SC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)[O-])c(OC)c1 ZINC001350724059 1072919325 /nfs/dbraw/zinc/91/93/25/1072919325.db2.gz BKUFCMLAJDLDFR-MKJGCKHTSA-N -1 0 733.884 6.280 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)c1 ZINC000409236965 1073035215 /nfs/dbraw/zinc/03/52/15/1073035215.db2.gz HHBRTGRQWGCLCW-WSDLNYQXSA-N -1 0 600.263 5.890 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553480898 /nfs/dbraw/zinc/48/08/98/553480898.db2.gz GUZKTHFKZIDJFA-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014154089 553503949 /nfs/dbraw/zinc/50/39/49/553503949.db2.gz PVOJKJFUEPCAAI-UHFFFAOYSA-N -1 0 509.480 5.933 40 0 KKABRM COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)ccc1Cl ZINC000014154444 553504149 /nfs/dbraw/zinc/50/41/49/553504149.db2.gz LSCFDYCPQAWCSN-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 ZINC000014399908 553515291 /nfs/dbraw/zinc/51/52/91/553515291.db2.gz FXYOOHZCZZZDBG-SFHVURJKSA-N -1 0 503.020 5.481 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 ZINC000014400524 553515468 /nfs/dbraw/zinc/51/54/68/553515468.db2.gz UZQWCNCXSQTQAX-KRWDZBQOSA-N -1 0 519.019 5.181 40 0 KKABRM CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000016161892 553555753 /nfs/dbraw/zinc/55/57/53/553555753.db2.gz OWEZATSYGXWNOX-KYRGTEIWSA-N -1 0 504.608 5.525 40 0 KKABRM Cc1ccc(C(SC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000071788196 553638294 /nfs/dbraw/zinc/63/82/94/553638294.db2.gz PCCZXLMDPCBTSL-PGUFJCEWSA-N -1 0 599.752 8.012 40 0 KKABRM C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4C[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000072131352 553642846 /nfs/dbraw/zinc/64/28/46/553642846.db2.gz YYKUTNCMDLVKED-WMNCONKZSA-N -1 0 686.846 8.159 40 0 in-vitro KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1C ZINC000020456039 553652956 /nfs/dbraw/zinc/65/29/56/553652956.db2.gz YNHWSMUIVUHDRF-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1C ZINC000020456040 553653183 /nfs/dbraw/zinc/65/31/83/553653183.db2.gz YNHWSMUIVUHDRF-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)ccc1Cl ZINC000020046371 553669908 /nfs/dbraw/zinc/66/99/08/553669908.db2.gz LVDNLMVZMGBNEM-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000082170804 553674119 /nfs/dbraw/zinc/67/41/19/553674119.db2.gz XVPMCOPXSGWHBE-AJQTZOPKSA-N -1 0 654.764 5.882 40 0 KKABRM CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000082170815 553674159 /nfs/dbraw/zinc/67/41/59/553674159.db2.gz XVPMCOPXSGWHBE-ZWXJPIIXSA-N -1 0 654.764 5.882 40 0 KKABRM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NCc2ccc(C)cc2)C1 ZINC000020573115 553674870 /nfs/dbraw/zinc/67/48/70/553674870.db2.gz HQZPHDWOFCAGRM-RMWGXBEESA-N -1 0 536.738 6.213 40 0 KKABRM COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000020110272 553693215 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5.933 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)cc1C ZINC000223768295 571540991 /nfs/dbraw/zinc/54/09/91/571540991.db2.gz OGHFAZVJJFGFEZ-UHFFFAOYSA-N -1 0 501.048 5.690 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)c1C ZINC000223768041 571540998 /nfs/dbraw/zinc/54/09/98/571540998.db2.gz RQWNGLXIJOWBDL-UHFFFAOYSA-N -1 0 501.048 5.690 40 0 KKABRM CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c2ccccc2O1 ZINC000224423272 571543056 /nfs/dbraw/zinc/54/30/56/571543056.db2.gz CZBXVDPZLOLRKO-DEOSSOPVSA-N -1 0 527.086 6.570 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000164551982 571549851 /nfs/dbraw/zinc/54/98/51/571549851.db2.gz OABKNVGLJVAVPZ-GMPUOFRTSA-N -1 0 670.379 5.175 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000164836046 571551660 /nfs/dbraw/zinc/55/16/60/571551660.db2.gz VJIMGHWROFKSJP-PYCBVSLESA-N -1 0 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ZINC000223836830 571559098 /nfs/dbraw/zinc/55/90/98/571559098.db2.gz CHNQBNOIGQTXFV-LOSJGSFVSA-N -1 0 520.010 6.269 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)o1 ZINC000224512472 571563888 /nfs/dbraw/zinc/56/38/88/571563888.db2.gz DFWJEQHIFKNJDR-DNQXCXABSA-N -1 0 534.435 6.288 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000197825024 571565060 /nfs/dbraw/zinc/56/50/60/571565060.db2.gz HYRWTEQRIBBILE-UHFFFAOYSA-N -1 0 690.196 5.318 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000197825107 571565064 /nfs/dbraw/zinc/56/50/64/571565064.db2.gz XHSVCNRKENVVOP-UHFFFAOYSA-N -1 0 682.142 6.619 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197826703 571565187 /nfs/dbraw/zinc/56/51/87/571565187.db2.gz BTIVSABOJAIGPL-UHFFFAOYSA-N -1 0 650.562 5.645 40 0 KKABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197965528 571566228 /nfs/dbraw/zinc/56/62/28/571566228.db2.gz RYWZWACWDKJDBL-UHFFFAOYSA-N -1 0 640.065 5.092 40 0 KKABRM COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000198294286 571566706 /nfs/dbraw/zinc/56/67/06/571566706.db2.gz WMDMRNDIBKROPB-UHFFFAOYSA-N -1 0 628.732 5.539 40 0 KKABRM COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)c1 ZINC000224548735 571571962 /nfs/dbraw/zinc/57/19/62/571571962.db2.gz PIJTWJAFFDHCKY-BJKOFHAPSA-N -1 0 505.983 5.879 40 0 KKABRM COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc2)cc1 ZINC000206441850 571572658 /nfs/dbraw/zinc/57/26/58/571572658.db2.gz MXIWISUHQQNTQS-ZXVVBBHZSA-N -1 0 519.022 6.329 40 0 KKABRM Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(C)c2c1OC(C)(C)CC2 ZINC000208220085 571573490 /nfs/dbraw/zinc/57/34/90/571573490.db2.gz ZZSYLAIWMWFQRW-SSEXGKCCSA-N -1 0 676.836 5.471 40 0 KKABRM Cc1ccc(CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)cc1 ZINC000214512267 571579545 /nfs/dbraw/zinc/57/95/45/571579545.db2.gz LEPLEVZGLKGERF-OVCLIPMQSA-N -1 0 577.181 5.146 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)o1 ZINC000223952568 571582509 /nfs/dbraw/zinc/58/25/09/571582509.db2.gz ZJGWABJAXGIAPS-VSGBNLITSA-N -1 0 540.645 5.362 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)cc1C ZINC000223970684 571586050 /nfs/dbraw/zinc/58/60/50/571586050.db2.gz HAOKZBALBSRDDB-UHFFFAOYSA-N -1 0 506.027 5.996 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3Cl)cc2)c(OC)c1 ZINC000215969004 571590071 /nfs/dbraw/zinc/59/00/71/571590071.db2.gz NHODEZZZOSQXPB-UHFFFAOYSA-N -1 0 616.117 5.520 40 0 KKABRM CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1 ZINC000223993136 571590998 /nfs/dbraw/zinc/59/09/98/571590998.db2.gz LCNCIDOKIRVJDC-IZZNHLLZSA-N -1 0 512.591 5.484 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)n1 ZINC000215994197 571591021 /nfs/dbraw/zinc/59/10/21/571591021.db2.gz GVGALNCVSWJSBV-UHFFFAOYSA-N -1 0 634.567 5.420 40 0 KKABRM COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000216246485 571593850 /nfs/dbraw/zinc/59/38/50/571593850.db2.gz NXQVPWHVLMWCHV-UHFFFAOYSA-N -1 0 657.774 5.551 40 0 KKABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000224647387 571594148 /nfs/dbraw/zinc/59/41/48/571594148.db2.gz SULSFIJCSAQIMQ-FQLXRVMXSA-N -1 0 532.625 6.540 40 0 KKABRM COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1OC ZINC000216400710 571595760 /nfs/dbraw/zinc/59/57/60/571595760.db2.gz NNVSMGPUERXEMB-UHFFFAOYSA-N -1 0 503.020 5.047 40 0 KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224653098 571596129 /nfs/dbraw/zinc/59/61/29/571596129.db2.gz KEINXNGIGTVQCH-URLMMPGGSA-N -1 0 568.054 7.663 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000216449401 571596351 /nfs/dbraw/zinc/59/63/51/571596351.db2.gz XVFPBNIOEJJTLE-UHFFFAOYSA-N -1 0 605.525 5.332 40 0 KKABRM Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000224681111 571602411 /nfs/dbraw/zinc/60/24/11/571602411.db2.gz ATPJUMQPRURAFF-IHLOFXLRSA-N -1 0 546.652 6.848 40 0 KKABRM COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000224065674 571605455 /nfs/dbraw/zinc/60/54/55/571605455.db2.gz ZOOGTKCFVNQQBB-CLJLJLNGSA-N -1 0 549.052 5.426 40 0 KKABRM COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1Cl ZINC000224071948 571606434 /nfs/dbraw/zinc/60/64/34/571606434.db2.gz AWWNHOBYPBBIHB-KAYWLYCHSA-N -1 0 564.063 6.204 40 0 KKABRM Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4ccccc4C(=O)[O-])o3)cc2)cc1 ZINC000224718691 571609801 /nfs/dbraw/zinc/60/98/01/571609801.db2.gz IVZUOSKXIXXCQQ-XZWHSSHBSA-N -1 0 547.636 7.318 40 0 KKABRM Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1NC(=O)C(C)C ZINC000224103548 571610379 /nfs/dbraw/zinc/61/03/79/571610379.db2.gz DUQHXMHTWBGYNX-SVBPBHIXSA-N -1 0 539.661 5.651 40 0 KKABRM Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1NC(=O)C(C)C ZINC000224103670 571610429 /nfs/dbraw/zinc/61/04/29/571610429.db2.gz DUQHXMHTWBGYNX-RRPNLBNLSA-N -1 0 539.661 5.651 40 0 KKABRM COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3cccc(C(=O)[O-])c3)cc2)cc1 ZINC000224749748 571613742 /nfs/dbraw/zinc/61/37/42/571613742.db2.gz WATPXATYVRFYPB-IHLOFXLRSA-N -1 0 562.651 6.549 40 0 KKABRM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)c(OC)c1 ZINC000224819968 571620148 /nfs/dbraw/zinc/62/01/48/571620148.db2.gz KKTPFCCGGJVBMN-LOSJGSFVSA-N -1 0 501.564 5.234 40 0 KKABRM COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)c1 ZINC000224852148 571623223 /nfs/dbraw/zinc/62/32/23/571623223.db2.gz KSPZLXYYONFBNA-LOSJGSFVSA-N -1 0 501.564 5.234 40 0 KKABRM COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1 ZINC000224853868 571623426 /nfs/dbraw/zinc/62/34/26/571623426.db2.gz OUDPGOJYTLEXMF-UIOOFZCWSA-N -1 0 515.591 5.543 40 0 KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 ZINC000224884074 571626477 /nfs/dbraw/zinc/62/64/77/571626477.db2.gz PDYMHPQLZUJZSL-GOTSBHOMSA-N -1 0 526.401 6.229 40 0 KKABRM Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)[O-])c3)o2)ccc1Br ZINC000224941159 571632202 /nfs/dbraw/zinc/63/22/02/571632202.db2.gz XTWFXHJUUZYSBV-DNQXCXABSA-N -1 0 534.435 6.288 40 0 KKABRM Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)[O-])cc3)o2)ccc1Br ZINC000224941298 571632205 /nfs/dbraw/zinc/63/22/05/571632205.db2.gz ADKMDKFUCNIROK-BJKOFHAPSA-N -1 0 534.435 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Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)cc1C ZINC000408546072 572221454 /nfs/dbraw/zinc/22/14/54/572221454.db2.gz QFLKUBJGNBYWEB-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)c(C)c1 ZINC000408546066 572221617 /nfs/dbraw/zinc/22/16/17/572221617.db2.gz QCBMRVOMMCUSIB-UHFFFAOYSA-N -1 0 535.647 5.157 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1 ZINC000408546559 572223248 /nfs/dbraw/zinc/22/32/48/572223248.db2.gz FHWGGUNQEDPGII-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c1 ZINC000408546534 572223328 /nfs/dbraw/zinc/22/33/28/572223328.db2.gz UBZACXSLBKOGPC-UHFFFAOYSA-N -1 0 537.106 7.302 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 ZINC000408546459 572223337 /nfs/dbraw/zinc/22/33/37/572223337.db2.gz DUBGSOWVQXYRJO-UHFFFAOYSA-N -1 0 676.169 5.009 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)cc1Cl ZINC000408547416 572225803 /nfs/dbraw/zinc/22/58/03/572225803.db2.gz JIKNEBUFEUTZJT-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)ccc4C)c3)cc2)c1 ZINC000408547663 572226335 /nfs/dbraw/zinc/22/63/35/572226335.db2.gz KTTOKWGZCKOUBZ-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)cc(C)c4)c3)cc2)cc1 ZINC000408548453 572228856 /nfs/dbraw/zinc/22/88/56/572228856.db2.gz RWURNJXIKWFOML-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c1C ZINC000408549073 572230811 /nfs/dbraw/zinc/23/08/11/572230811.db2.gz WNGBNEUKMMWDIV-UHFFFAOYSA-N -1 0 588.082 5.950 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408557338 572244874 /nfs/dbraw/zinc/24/48/74/572244874.db2.gz GPAFEKGBMJSSFA-UHFFFAOYSA-N -1 0 577.873 7.501 40 0 KKABRM COc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(F)cc1 ZINC000408564441 572250339 /nfs/dbraw/zinc/25/03/39/572250339.db2.gz CYAATVNNFRRION-UHFFFAOYSA-N -1 0 570.617 5.795 40 0 KKABRM CCOc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OC ZINC000408565296 572252387 /nfs/dbraw/zinc/25/23/87/572252387.db2.gz JKOYOSZGKJHILG-UHFFFAOYSA-N -1 0 525.001 5.129 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(F)cc1Cl ZINC000408565363 572252498 /nfs/dbraw/zinc/25/24/98/572252498.db2.gz JYPPLFVVHNXNTB-UHFFFAOYSA-N -1 0 542.991 5.155 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1cccc(Cl)c1 ZINC000408565931 572253178 /nfs/dbraw/zinc/25/31/78/572253178.db2.gz MFDINMGESYOHBX-UHFFFAOYSA-N -1 0 525.001 5.016 40 0 KKABRM CC(=O)N(Cc1cc(Cl)ccc1OCc1ccccc1F)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408566794 572253974 /nfs/dbraw/zinc/25/39/74/572253974.db2.gz OTRFFPVPDVHCBZ-UHFFFAOYSA-N -1 0 512.965 5.146 40 0 KKABRM COc1cccc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccccc1F ZINC000408567117 572254191 /nfs/dbraw/zinc/25/41/91/572254191.db2.gz PUAIMDPDBKLKSR-UHFFFAOYSA-N -1 0 570.617 5.795 40 0 KKABRM CC[C@@](CCCCOC(=O)Cc1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248266527 572257630 /nfs/dbraw/zinc/25/76/30/572257630.db2.gz OJESWVVWFXLXAA-XYBZJIQMSA-N -1 0 748.869 8.089 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1cccc(Cl)c1 ZINC000408592945 572268914 /nfs/dbraw/zinc/26/89/14/572268914.db2.gz LAWRVAMDIUIUKY-UHFFFAOYSA-N -1 0 533.355 6.464 40 0 KKABRM COc1cc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)c(OC)cc1Cl ZINC000408592943 572268924 /nfs/dbraw/zinc/26/89/24/572268924.db2.gz KYVDHEUCTHOBJV-UHFFFAOYSA-N -1 0 511.383 5.072 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408596208 572270870 /nfs/dbraw/zinc/27/08/70/572270870.db2.gz RQZQHKALWDIFNM-UHFFFAOYSA-N -1 0 533.355 6.464 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccccc1Cl ZINC000408604594 572274046 /nfs/dbraw/zinc/27/40/46/572274046.db2.gz DZQAJOJGPNIVIA-UHFFFAOYSA-N -1 0 523.754 5.843 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408606279 572274786 /nfs/dbraw/zinc/27/47/86/572274786.db2.gz ICIHDAUBOWTAGI-UHFFFAOYSA-N -1 0 503.382 6.028 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000408608254 572275412 /nfs/dbraw/zinc/27/54/12/572275412.db2.gz KZEIXQPVJGCNPJ-UHFFFAOYSA-N -1 0 560.388 5.326 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c1)CCC2 ZINC000408609598 572275837 /nfs/dbraw/zinc/27/58/37/572275837.db2.gz PGVPZPZQIXSTAY-UHFFFAOYSA-N -1 0 519.044 5.347 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)c(C)c1 ZINC000408610372 572276132 /nfs/dbraw/zinc/27/61/32/572276132.db2.gz QJYQXNPVTRRGSV-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1 ZINC000408612581 572276995 /nfs/dbraw/zinc/27/69/95/572276995.db2.gz STJUJAAEVZKJAK-UHFFFAOYSA-N -1 0 509.169 6.240 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1 ZINC000408614058 572277690 /nfs/dbraw/zinc/27/76/90/572277690.db2.gz XVQJNJIZXOJVEA-UHFFFAOYSA-N -1 0 509.169 6.240 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1Cl ZINC000408616154 572278671 /nfs/dbraw/zinc/27/86/71/572278671.db2.gz WPRDYYUUCKEEKA-UHFFFAOYSA-N -1 0 535.025 5.027 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)c1 ZINC000408617126 572279159 /nfs/dbraw/zinc/27/91/59/572279159.db2.gz HTUGVEJAHOHPDC-UHFFFAOYSA-N -1 0 526.058 5.718 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c1)CCC2 ZINC000408617898 572279769 /nfs/dbraw/zinc/27/97/69/572279769.db2.gz HPHZYCDHIWJFAV-UHFFFAOYSA-N -1 0 533.071 5.737 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2Cl)cc1 ZINC000408619767 572280827 /nfs/dbraw/zinc/28/08/27/572280827.db2.gz NFEUGJPQJAQSFX-UHFFFAOYSA-N -1 0 535.109 7.169 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)ccc2Cl)cc1C ZINC000408620991 572281348 /nfs/dbraw/zinc/28/13/48/572281348.db2.gz KPUUPUBBSPUJBE-UHFFFAOYSA-N -1 0 526.058 5.636 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630494 572286138 /nfs/dbraw/zinc/28/61/38/572286138.db2.gz ALSYEWLLMKGQTH-IUXPMGMMSA-N -1 0 606.269 6.084 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408630952 572286860 /nfs/dbraw/zinc/28/68/60/572286860.db2.gz DYCXTEHQKRSMRP-BOPFTXTBSA-N -1 0 647.276 5.763 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408631098 572286927 /nfs/dbraw/zinc/28/69/27/572286927.db2.gz BXQCJYCRBYOGJV-QDTIIGTASA-N -1 0 576.671 6.875 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408631083 572286935 /nfs/dbraw/zinc/28/69/35/572286935.db2.gz BVYOUWRQFGVBIP-QFEZKATASA-N -1 0 556.600 5.565 40 0 KKABRM CCn1c(S/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631178 572287122 /nfs/dbraw/zinc/28/71/22/572287122.db2.gz CMSGBHPGUOZZOM-MIXAMLLLSA-N -1 0 602.112 7.586 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631252 572287306 /nfs/dbraw/zinc/28/73/06/572287306.db2.gz CPIHCCMJPQLODY-ROTLSHHCSA-N -1 0 707.974 7.046 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631272 572287318 /nfs/dbraw/zinc/28/73/18/572287318.db2.gz CWGDGUMLIKFFOX-QRQIAZFYSA-N -1 0 633.568 7.274 40 0 KKABRM CCn1c(S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631335 572287396 /nfs/dbraw/zinc/28/73/96/572287396.db2.gz DJLYQXJZOYTLNO-QRVIBDJDSA-N -1 0 539.698 6.501 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631400 572287407 /nfs/dbraw/zinc/28/74/07/572287407.db2.gz DSDVSTSBXBVSNN-FDVSRXAVSA-N -1 0 676.589 7.703 40 0 KKABRM CCCc1nc(SC(=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631548 572287705 /nfs/dbraw/zinc/28/77/05/572287705.db2.gz KFMYRSKROZHKEV-HMAPJEAMSA-N -1 0 524.440 6.470 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408631416 572287580 /nfs/dbraw/zinc/28/75/80/572287580.db2.gz DUCDPVQAPZHLOQ-ROTLSHHCSA-N -1 0 568.051 6.338 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)cc(I)c2OC)C(=O)[O-])o1 ZINC000408631482 572287603 /nfs/dbraw/zinc/28/76/03/572287603.db2.gz FCMQSWPEPRQPGV-UUASQNMZSA-N -1 0 670.650 5.834 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])n[nH]1 ZINC000408631442 572287617 /nfs/dbraw/zinc/28/76/17/572287617.db2.gz JDDROMZFYNQBEW-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM O=C([O-])C(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631621 572287727 /nfs/dbraw/zinc/28/77/27/572287727.db2.gz ACPWETCQNZGWKV-NHDPSOOVSA-N -1 0 532.836 7.229 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OCc4ccccc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631569 572287737 /nfs/dbraw/zinc/28/77/37/572287737.db2.gz FRJLYPOMCYQGBA-KSEXSDGBSA-N -1 0 599.459 6.322 40 0 KKABRM CCc1nc(SC(=Cc2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])n[nH]1 ZINC000408631565 572287742 /nfs/dbraw/zinc/28/77/42/572287742.db2.gz KJKGTCZFQSOJPW-WSVATBPTSA-N -1 0 559.269 6.242 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)cc(I)c2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631707 572287832 /nfs/dbraw/zinc/28/78/32/572287832.db2.gz ATLSRYAARKIHPU-NVNXTCNLSA-N -1 0 653.667 5.751 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(I)c1OCc1ccccc1 ZINC000408631703 572287866 /nfs/dbraw/zinc/28/78/66/572287866.db2.gz ARHKEEJXUMQUHB-BKUYFWCQSA-N -1 0 559.381 6.238 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631645 572287887 /nfs/dbraw/zinc/28/78/87/572287887.db2.gz GBUTXZGLFNPBSQ-FMCGGJTJSA-N -1 0 603.878 6.967 40 0 KKABRM O=C([O-])C(=Cc1cc(Cl)cc(I)c1O)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631740 572287950 /nfs/dbraw/zinc/28/79/50/572287950.db2.gz BKWZRLXABLPUDN-MLPAPPSSSA-N -1 0 534.162 5.307 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408631814 572287973 /nfs/dbraw/zinc/28/79/73/572287973.db2.gz LWRBQFYKAHMHEE-SXGWCWSVSA-N -1 0 667.694 6.027 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631877 572288171 /nfs/dbraw/zinc/28/81/71/572288171.db2.gz GXBAACYBMCHXSV-QRQIAZFYSA-N -1 0 572.662 6.651 40 0 KKABRM COC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])o2)cc1 ZINC000408631927 572288192 /nfs/dbraw/zinc/28/81/92/572288192.db2.gz HGNVWCGTSVFCOC-NDENLUEZSA-N -1 0 511.943 5.398 40 0 KKABRM CCCCOc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408631870 572288225 /nfs/dbraw/zinc/28/82/25/572288225.db2.gz MMTPWJXBCYUXOX-HAHDFKILSA-N -1 0 510.015 6.684 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408632138 572288439 /nfs/dbraw/zinc/28/84/39/572288439.db2.gz HOZXXJPDWABVLP-GRSHGNNSSA-N -1 0 522.797 6.918 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632204 572288475 /nfs/dbraw/zinc/28/84/75/572288475.db2.gz HYHUCSDILGNXFU-DICXZTSXSA-N -1 0 575.090 6.856 40 0 KKABRM CCOc1c(I)cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1I ZINC000408632251 572288628 /nfs/dbraw/zinc/28/86/28/572288628.db2.gz IEQYFVYBFCRHHH-IDUWFGFVSA-N -1 0 680.258 5.580 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(I)c1OCc1ccccc1F ZINC000408632410 572288764 /nfs/dbraw/zinc/28/87/64/572288764.db2.gz FQJAFTOGCMKIDI-MTJSOVHGSA-N -1 0 638.842 6.939 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c(OCc4ccccc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632502 572288824 /nfs/dbraw/zinc/28/88/24/572288824.db2.gz JGXMPQIUGRWZEZ-KSEXSDGBSA-N -1 0 645.475 5.899 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])n[nH]1 ZINC000408632477 572288832 /nfs/dbraw/zinc/28/88/32/572288832.db2.gz QLENYSKWSQDYAJ-KSEXSDGBSA-N -1 0 537.981 5.659 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])n[nH]1 ZINC000408632513 572288843 /nfs/dbraw/zinc/28/88/43/572288843.db2.gz JIVLSURIHXVTBK-ODLFYWEKSA-N -1 0 532.803 6.374 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])n[nH]1 ZINC000408632463 572288872 /nfs/dbraw/zinc/28/88/72/572288872.db2.gz QHAKCYBIAUOHON-UNOMPAQXSA-N -1 0 500.001 6.404 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408632449 572288886 /nfs/dbraw/zinc/28/88/86/572288886.db2.gz QDEWWGFMMPCAPN-CFRMEGHHSA-N -1 0 556.015 6.468 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632560 572288941 /nfs/dbraw/zinc/28/89/41/572288941.db2.gz RIVXZCWCRAUIKU-RMORIDSASA-N -1 0 592.888 7.246 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(I)c1OCc1ccccc1 ZINC000408632630 572289010 /nfs/dbraw/zinc/28/90/10/572289010.db2.gz GAEPAEJSOJERJM-BKUYFWCQSA-N -1 0 620.852 6.800 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408632684 572289085 /nfs/dbraw/zinc/28/90/85/572289085.db2.gz GVUHDGSKGGDWRS-HAHDFKILSA-N -1 0 508.983 6.586 40 0 KKABRM Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])c2-c2ccccc2)cc1 ZINC000408632682 572289200 /nfs/dbraw/zinc/28/92/00/572289200.db2.gz GVFJHFYIDNKSIN-OFWBYEQRSA-N -1 0 527.649 8.214 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])n[nH]1 ZINC000408632788 572289241 /nfs/dbraw/zinc/28/92/41/572289241.db2.gz SOWDENWDYJRPIN-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(-c4ccccc4)n(-c4ccc(C)cc4)c3-c3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408632823 572289292 /nfs/dbraw/zinc/28/92/92/572289292.db2.gz KQZARBGEEHUFMS-QXPFVDMISA-N -1 0 614.727 8.140 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632810 572289313 /nfs/dbraw/zinc/28/93/13/572289313.db2.gz KPZPXUASGLKPEL-JJFYIABZSA-N -1 0 812.682 8.931 40 0 KKABRM O=C([O-])/C(=C/c1c(OCc2ccccc2F)ccc2ccccc21)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633004 572289550 /nfs/dbraw/zinc/28/95/50/572289550.db2.gz IUFNDCXBTJVKFO-MYYYXRDXSA-N -1 0 532.980 7.479 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])o1 ZINC000408633028 572289696 /nfs/dbraw/zinc/28/96/96/572289696.db2.gz LDBASAWTZYTTEO-UUYOSTAYSA-N -1 0 573.852 6.958 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])o1 ZINC000408633099 572289725 /nfs/dbraw/zinc/28/97/25/572289725.db2.gz LMXRVIKNCUFDIS-MYYYXRDXSA-N -1 0 532.021 6.928 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2cccc3ccccc32)C(=O)[O-])o1 ZINC000408633142 572289826 /nfs/dbraw/zinc/28/98/26/572289826.db2.gz LUDYZOIDFUEECL-YSMPRRRNSA-N -1 0 545.016 7.349 40 0 KKABRM O=C([O-])/C(=C/c1ccc(Sc2nc3ccccc3s2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633295 572289949 /nfs/dbraw/zinc/28/99/49/572289949.db2.gz JSOXAERVRODMRM-BOPFTXTBSA-N -1 0 514.009 6.962 40 0 KKABRM CCCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633272 572289961 /nfs/dbraw/zinc/28/99/61/572289961.db2.gz XLCFEGXUBPBBJH-QOMWVZHYSA-N -1 0 506.631 7.100 40 0 KKABRM O=C([O-])/C(=C/c1ccc(-c2cccc(Br)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633246 572289970 /nfs/dbraw/zinc/28/99/70/572289970.db2.gz JJIMXWCVYUKQGC-WQRHYEAKSA-N -1 0 503.761 6.630 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408633419 572290091 /nfs/dbraw/zinc/29/00/91/572290091.db2.gz KLONIODOTSYTQC-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000408633368 572290101 /nfs/dbraw/zinc/29/01/01/572290101.db2.gz KCUSBPLWLNTOCC-MTJSOVHGSA-N -1 0 545.842 6.784 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633481 572290176 /nfs/dbraw/zinc/29/01/76/572290176.db2.gz NHCBXPSBXHBUMJ-NVNXTCNLSA-N -1 0 562.216 5.800 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OC)c(I)c3)C(=O)[O-])o2)c1 ZINC000408633686 572290413 /nfs/dbraw/zinc/29/04/13/572290413.db2.gz OOFBFTMMMYMTNA-SOFYXZRVSA-N -1 0 666.231 5.189 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633680 572290429 /nfs/dbraw/zinc/29/04/29/572290429.db2.gz LMMYXSZCVRUPNL-BOPFTXTBSA-N -1 0 524.824 5.616 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633697 572290506 /nfs/dbraw/zinc/29/05/06/572290506.db2.gz OPHUZRYEDHXJCM-JCMHNJIXSA-N -1 0 523.636 6.253 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000408633742 572290498 /nfs/dbraw/zinc/29/04/98/572290498.db2.gz LWZQGKWOLBXEQU-MTJSOVHGSA-N -1 0 530.371 6.535 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(I)c1O ZINC000408633682 572290513 /nfs/dbraw/zinc/29/05/13/572290513.db2.gz LMQLKWLWLSZSMT-DHDCSXOGSA-N -1 0 543.770 5.052 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])o1 ZINC000408633806 572290569 /nfs/dbraw/zinc/29/05/69/572290569.db2.gz PQTYUKCQDGPXFW-UUYOSTAYSA-N -1 0 559.427 6.857 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408633766 572290627 /nfs/dbraw/zinc/29/06/27/572290627.db2.gz PBJFGHQEGQRMOF-YSMPRRRNSA-N -1 0 561.063 6.672 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])o1 ZINC000408633866 572290733 /nfs/dbraw/zinc/29/07/33/572290733.db2.gz QCIDRSGPEQIKRW-YVNNLAQVSA-N -1 0 598.291 8.156 40 0 KKABRM CCn1c(S/C(=C\c2ccc(C)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633957 572290819 /nfs/dbraw/zinc/29/08/19/572290819.db2.gz QJBKJQHBDUPVHH-OCKHKDLRSA-N -1 0 504.406 5.271 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634015 572290967 /nfs/dbraw/zinc/29/09/67/572290967.db2.gz QZHVZTZRJVVPPQ-ROTLSHHCSA-N -1 0 630.948 7.195 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4cccc(Cl)c4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634005 572290974 /nfs/dbraw/zinc/29/09/74/572290974.db2.gz QWWRBAONJGVQFO-MXAYSNPKSA-N -1 0 547.036 6.363 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634009 572290983 /nfs/dbraw/zinc/29/09/83/572290983.db2.gz QXOJOANVIVUHHT-MWLSYYOVSA-N -1 0 562.651 6.863 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc(Cl)c(Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634137 572291050 /nfs/dbraw/zinc/29/10/50/572291050.db2.gz RKOLPYZOKLJEQA-FMCGGJTJSA-N -1 0 558.443 6.593 40 0 KKABRM O=C([O-])C(=Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634116 572291079 /nfs/dbraw/zinc/29/10/79/572291079.db2.gz PGKYPPKHJVIBIO-QRVIBDJDSA-N -1 0 521.429 6.999 40 0 KKABRM CCn1c(S/C(=C\c2ccc3c(c2)c2ccccc2n3CC)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634501 572291474 /nfs/dbraw/zinc/29/14/74/572291474.db2.gz VMISBHJZKGHMCJ-WGARJPEWSA-N -1 0 528.634 6.328 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634487 572291478 /nfs/dbraw/zinc/29/14/78/572291478.db2.gz VFBVKUCNAYRLPQ-MYKKPKGFSA-N -1 0 537.569 5.433 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634468 572291488 /nfs/dbraw/zinc/29/14/88/572291488.db2.gz UYTDZOMYHYGRNI-IUXPMGMMSA-N -1 0 587.823 5.164 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[O-])o1 ZINC000408634683 572291688 /nfs/dbraw/zinc/29/16/88/572291688.db2.gz WLFODOMTAXICJZ-FMCGGJTJSA-N -1 0 587.879 7.266 40 0 KKABRM CCOC(=O)Cn1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c2ccccc21 ZINC000408634681 572291717 /nfs/dbraw/zinc/29/17/17/572291717.db2.gz WKQNKNXQPLGGEQ-JMIUGGIZSA-N -1 0 513.959 5.134 40 0 KKABRM 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CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409094895 1070518652 /nfs/dbraw/zinc/51/86/52/1070518652.db2.gz AIYJQWKUNNNIEO-JLHDDXNDSA-N -1 0 646.165 5.043 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409107081 1070541207 /nfs/dbraw/zinc/54/12/07/1070541207.db2.gz UQZAKGFJVUMQPY-NULZLWRNSA-N -1 0 680.610 5.696 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(I)cc1 ZINC000409124611 1070551935 /nfs/dbraw/zinc/55/19/35/1070551935.db2.gz JXQNRMYSBMLDCB-RQZCQDPDSA-N -1 0 573.792 5.043 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409124780 1070552586 /nfs/dbraw/zinc/55/25/86/1070552586.db2.gz KOIVVKKVCJPILD-CAOOACKPSA-N -1 0 561.237 5.855 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409128163 1070555528 /nfs/dbraw/zinc/55/55/28/1070555528.db2.gz RSJOIIBYVDOILQ-OMCISZLKSA-N -1 0 594.210 5.307 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000409177252 1070591893 /nfs/dbraw/zinc/59/18/93/1070591893.db2.gz FTCMVHYIVWNQIX-UHFFFAOYSA-N -1 0 609.726 5.032 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000409271870 1070708917 /nfs/dbraw/zinc/70/89/17/1070708917.db2.gz DJKKACLKZHLRRD-JMIUGGIZSA-N -1 0 531.373 5.935 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OC(C)(C)C ZINC000409337037 1070857769 /nfs/dbraw/zinc/85/77/69/1070857769.db2.gz SOFIXDIRXQVTCG-KRWDZBQOSA-N -1 0 656.686 5.638 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])c(C)c1 ZINC000409381985 1070899889 /nfs/dbraw/zinc/89/98/89/1070899889.db2.gz JNXPDVNYRVYILN-FCHUYYIVSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385329 1070902424 /nfs/dbraw/zinc/90/24/24/1070902424.db2.gz JNAVTEJCDHDXJR-MTJSOVHGSA-N -1 0 510.612 6.108 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385612 1070903024 /nfs/dbraw/zinc/90/30/24/1070903024.db2.gz MDUURVZHUMTCPI-XKZIYDEJSA-N -1 0 549.674 5.716 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1I ZINC000409387219 1070908952 /nfs/dbraw/zinc/90/89/52/1070908952.db2.gz OLOUHCNKFCXBBD-WOJBJXKFSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)cc1C ZINC000409409471 1070927346 /nfs/dbraw/zinc/92/73/46/1070927346.db2.gz PFZRSGGHZQXGIF-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM CSCC[C@H](NC(=O)[C@H]1C[C@@H]2[C@@H](O[C@@H]1CCc1ccccc1)c1cc(Cl)ccc1OC2(C)C)C(=O)[O-] ZINC000585263254 1070986885 /nfs/dbraw/zinc/98/68/85/1070986885.db2.gz RTMFSHKHEPFLLG-XRTSLUGZSA-N -1 0 532.102 5.529 40 0 KKABRM CC(C)(C)OC(=O)N1Cc2cccn2C[C@H](CC(=O)N(Cc2ccccc2)Cc2ccc(C(=O)[O-])cc2)C1 ZINC000585091707 1070983185 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KKABRM Cc1cccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)N(CC(=O)[O-])CC2CCCCC2)c1 ZINC000585266404 1070990542 /nfs/dbraw/zinc/99/05/42/1070990542.db2.gz AFWDRPLIHFGRQO-UHFFFAOYSA-N -1 0 514.670 5.162 40 0 KKABRM CC(C)CCN(CC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1c(Cl)cccc1Cl ZINC000585266422 1070991065 /nfs/dbraw/zinc/99/10/65/1070991065.db2.gz AWMBZSYHKJSHGN-UHFFFAOYSA-N -1 0 583.560 6.406 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Br)cc3)ncc2C(=O)[O-])cc1 ZINC000585266200 1070992438 /nfs/dbraw/zinc/99/24/38/1070992438.db2.gz WDFPATLAIAZKDC-RUZDIDTESA-N -1 0 524.459 6.099 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(F)c(Cl)c2)O3)cc1 ZINC000585266264 1070992444 /nfs/dbraw/zinc/99/24/44/1070992444.db2.gz BBUYDUYEDDWKQE-PMERELPUSA-N -1 0 524.032 6.440 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266280 1070992451 /nfs/dbraw/zinc/99/24/51/1070992451.db2.gz FPANTKREYDDHSX-SANMLTNESA-N -1 0 517.931 6.022 40 0 KKABRM CCOc1ccccc1-c1cc(-c2cc(Cl)c(C)cc2OCC(=O)[O-])nn1Cc1ccccc1OC ZINC000585264412 1070993723 /nfs/dbraw/zinc/99/37/23/1070993723.db2.gz AVAIZSMDXUUZGT-UHFFFAOYSA-N -1 0 506.986 6.098 40 0 KKABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585265719 1070994320 /nfs/dbraw/zinc/99/43/20/1070994320.db2.gz QWBNDQPKTFFBNY-UHFFFAOYSA-N -1 0 656.002 6.049 40 0 KKABRM C[C@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)C4(c5ccccc5F)CC4)C3)C[C@H]21 ZINC000585263945 1070994441 /nfs/dbraw/zinc/99/44/41/1070994441.db2.gz NRBLBUZRJLGDHS-YETHFFKWSA-N -1 0 507.602 5.260 40 0 KKABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCc4ccccc4C3)nc2COc2ccc(Cl)cc2)cc1 ZINC000585265813 1070995001 /nfs/dbraw/zinc/99/50/01/1070995001.db2.gz VDAZWLBEWGCFCV-UHFFFAOYSA-N -1 0 591.133 5.688 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccccc1Cl)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585265254 1070998222 /nfs/dbraw/zinc/99/82/22/1070998222.db2.gz CJMZCLJAIHVGNJ-UHFFFAOYSA-N -1 0 595.552 5.952 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(Br)c(C)cc2OCC(=O)[O-])cc1-c1cccc(OC)c1OC ZINC000585265208 1070998230 /nfs/dbraw/zinc/99/82/30/1070998230.db2.gz YWUQEWPWEOFNEC-UHFFFAOYSA-N -1 0 567.436 5.826 40 0 KKABRM CC(C)(C)OC(=O)NCCOc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)[O-])cc1 ZINC000585265357 1070996842 /nfs/dbraw/zinc/99/68/42/1070996842.db2.gz AORXJPRYOFYCOS-SANMLTNESA-N -1 0 567.086 5.858 40 0 KKABRM CCC(C)(C)c1ccc(OCc2nc(CC(C)C)c(-c3ccc(Br)cc3)cc2C(=O)[O-])cc1 ZINC000585265356 1070996969 /nfs/dbraw/zinc/99/69/69/1070996969.db2.gz MSYXDNUUDOAJIH-UHFFFAOYSA-N -1 0 510.472 7.674 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(Cl)c(C)cc2OCC(=O)[O-])cc1-c1cccc(OC)c1OC ZINC000585265193 1070997569 /nfs/dbraw/zinc/99/75/69/1070997569.db2.gz YNQRKQXOFLRSAM-UHFFFAOYSA-N -1 0 522.985 5.716 40 0 KKABRM CCCc1nc(COc2ccc(Cc3ccccc3)cc2)c(C(=O)[O-])cc1-c1ccc(Br)cc1 ZINC000585265135 1070997607 /nfs/dbraw/zinc/99/76/07/1070997607.db2.gz HHEVRQFKNFHZKS-UHFFFAOYSA-N -1 0 516.435 7.332 40 0 KKABRM COc1cccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000585265412 1070997666 /nfs/dbraw/zinc/99/76/66/1070997666.db2.gz KPOSSMIDULBJFF-UHFFFAOYSA-N -1 0 626.823 6.146 40 0 KKABRM COc1ccc(OCc2ccccc2)c(-c2ccc(C(=O)[O-])c(COc3ccc(Cc4ccccc4)cc3)n2)c1 ZINC000585265057 1070998651 /nfs/dbraw/zinc/99/86/51/1070998651.db2.gz FXCKWKPLCLHVJU-UHFFFAOYSA-N -1 0 531.608 7.204 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(-c3ccccc3)ccc2OCC(=O)[O-])cc1-c1ccc(Cl)cc1 ZINC000585265090 1070998919 /nfs/dbraw/zinc/99/89/19/1070998919.db2.gz URJWSQLSDNHGAU-UHFFFAOYSA-N -1 0 525.004 7.058 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585266753 1070999593 /nfs/dbraw/zinc/99/95/93/1070999593.db2.gz GVECTFGOMIMJDY-PMERELPUSA-N -1 0 539.594 6.882 40 0 KKABRM COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)c(CCc4ccccc4)n3)C[C@@H]21 ZINC000585266793 1071000082 /nfs/dbraw/zinc/00/00/82/1071000082.db2.gz 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1071004633 /nfs/dbraw/zinc/00/46/33/1071004633.db2.gz NFNQISSZKCWQKJ-LITSAYRRSA-N -1 0 556.707 5.152 40 0 KKABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585267782 1071004801 /nfs/dbraw/zinc/00/48/01/1071004801.db2.gz RBGFBBZRBWRVLN-NDEPHWFRSA-N -1 0 511.540 5.931 40 0 KKABRM C[C@@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585267768 1071004815 /nfs/dbraw/zinc/00/48/15/1071004815.db2.gz XRULKCNKNBYFQB-MHZLTWQESA-N -1 0 531.958 6.412 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585267767 1071004906 /nfs/dbraw/zinc/00/49/06/1071004906.db2.gz XRULKCNKNBYFQB-HHHXNRCGSA-N -1 0 531.958 6.412 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267415 1071009175 /nfs/dbraw/zinc/00/91/75/1071009175.db2.gz MWPKSXMJVZSRGY-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267834 1071005491 /nfs/dbraw/zinc/00/54/91/1071005491.db2.gz ZIQWIYZZLFMZTA-PMERELPUSA-N -1 0 540.487 6.954 40 0 KKABRM CC(C)Cc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4)ccc3O2)cc1 ZINC000585267654 1071006272 /nfs/dbraw/zinc/00/62/72/1071006272.db2.gz RWLFHSXKLQBLFU-WJOKGBTCSA-N -1 0 520.069 6.592 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccc(CC(C)C)cc2)O3)cc1 ZINC000585267682 1071006692 /nfs/dbraw/zinc/00/66/92/1071006692.db2.gz UBFHQFIWJGIFFB-DHUJRADRSA-N -1 0 541.732 7.281 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccccc3Cl)ccc2O1 ZINC000585267722 1071007171 /nfs/dbraw/zinc/00/71/71/1071007171.db2.gz PUQMQRFUTIEYCY-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)CCc2cc(C(=O)N(CCOc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267727 1071007301 /nfs/dbraw/zinc/00/73/01/1071007301.db2.gz WLZCHSATXZFXSO-MUUNZHRXSA-N -1 0 528.432 5.926 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000585267730 1071007378 /nfs/dbraw/zinc/00/73/78/1071007378.db2.gz PXHVRYCNSSDQGW-WJOKGBTCSA-N -1 0 538.059 6.830 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585267758 1071007690 /nfs/dbraw/zinc/00/76/90/1071007690.db2.gz QOXPGSAKCMWUFH-MHZLTWQESA-N -1 0 566.403 7.066 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4)ccc3O2)cc1 ZINC000585267473 1071007807 /nfs/dbraw/zinc/00/78/07/1071007807.db2.gz NLLZDVVOAPXFSY-WJOKGBTCSA-N -1 0 520.069 6.691 40 0 KKABRM CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)N(CCc2ccc(Cl)cc2)CC(=O)[O-])c(CCc2ccccc2)n1 ZINC000585267407 1071008984 /nfs/dbraw/zinc/00/89/84/1071008984.db2.gz LYBWWUSMTDEWLM-UHFFFAOYSA-N -1 0 577.512 5.975 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)[O-])ccc2O1 ZINC000585267193 1071009936 /nfs/dbraw/zinc/00/99/36/1071009936.db2.gz LVRMEJXRKNQZBA-GDLZYMKVSA-N -1 0 510.005 5.965 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267315 1071010235 /nfs/dbraw/zinc/01/02/35/1071010235.db2.gz KDCJMBODECJLAX-HKBQPEDESA-N -1 0 554.514 7.245 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)[O-])ccc2O1 ZINC000585267038 1071010693 /nfs/dbraw/zinc/01/06/93/1071010693.db2.gz IRTUZYPBJGDTBX-GDLZYMKVSA-N -1 0 536.466 5.935 40 0 KKABRM COc1cccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CCOc2ccc(Cl)cc2)CC(=O)[O-])c1 ZINC000585267132 1071011466 /nfs/dbraw/zinc/01/14/66/1071011466.db2.gz JPWLXMRPDUGGJK-UHFFFAOYSA-N -1 0 601.103 5.092 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCOc4ccccc4)CC(=O)[O-])ccc3O2)cc1 ZINC000585267134 1071011632 /nfs/dbraw/zinc/01/16/32/1071011632.db2.gz JTYSVFSODUXGCP-HKBQPEDESA-N -1 0 501.623 5.526 40 0 KKABRM O=C([O-])CCN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1c(Cl)cccc1Cl ZINC000585267133 1071011711 /nfs/dbraw/zinc/01/17/11/1071011711.db2.gz JTGJGAHJVJEJGL-UHFFFAOYSA-N -1 0 652.022 7.604 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585267149 1071012047 /nfs/dbraw/zinc/01/20/47/1071012047.db2.gz KMXFFTOUCPPCRM-HHHXNRCGSA-N -1 0 560.847 6.295 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267158 1071012202 /nfs/dbraw/zinc/01/22/02/1071012202.db2.gz KNYLCAMTANVNPR-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCCc3ccccc3)CCC(=O)[O-])ccc2O1 ZINC000585268006 1071013372 /nfs/dbraw/zinc/01/33/72/1071013372.db2.gz UEDABPAGQBELNG-LJAQVGFWSA-N -1 0 526.460 6.479 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCC(C)C)CC(=O)[O-] ZINC000585268004 1071013554 /nfs/dbraw/zinc/01/35/54/1071013554.db2.gz UCJVDGVASQUOAF-NDEPHWFRSA-N -1 0 549.115 6.138 40 0 KKABRM O=C([O-])CN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC[C@H]2Cc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585268244 1071015196 /nfs/dbraw/zinc/01/51/96/1071015196.db2.gz YDUGLTWCJMRRDS-NDEPHWFRSA-N -1 0 603.550 6.507 40 0 KKABRM O=C([O-])CCN(CCOc1ccccc1)C(=O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585268313 1071015713 /nfs/dbraw/zinc/01/57/13/1071015713.db2.gz ZGHKLUPLTSQBJF-HKBQPEDESA-N -1 0 599.131 6.253 40 0 KKABRM CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1 ZINC000585268118 1071015912 /nfs/dbraw/zinc/01/59/12/1071015912.db2.gz WCDYWYKSVIOGEN-MGBGTMOVSA-N -1 0 513.678 6.600 40 0 KKABRM Cc1c2cc(C)ccc2n(CCOc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585269605 1071017114 /nfs/dbraw/zinc/01/71/14/1071017114.db2.gz AXDQJKRLZVVOJH-MUUNZHRXSA-N -1 0 617.768 5.978 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CSCc4ccccc4)cc3)cc2)c1 ZINC000408912318 1071023790 /nfs/dbraw/zinc/02/37/90/1071023790.db2.gz PSLAKSFAGKVNJC-UHFFFAOYSA-N -1 0 548.686 6.190 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000585272883 1071027030 /nfs/dbraw/zinc/02/70/30/1071027030.db2.gz SIXJYVPWRWCOLB-MHZLTWQESA-N -1 0 622.187 6.344 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(CCNC(=O)c4cccc(N(C)C)c4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585273469 1071033042 /nfs/dbraw/zinc/03/30/42/1071033042.db2.gz ONWNMXXKLHFDQW-UHFFFAOYSA-N -1 0 687.262 6.538 40 0 KKABRM CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2c(C)c3cc(Cl)ccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585273707 1071033685 /nfs/dbraw/zinc/03/36/85/1071033685.db2.gz TYBMBWYNMHSGPA-SANMLTNESA-N -1 0 720.741 7.414 40 0 KKABRM CC1(C)Oc2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)cc2[C@@H]2O[C@H](c3ccccc3)CC[C@H]21 ZINC000585281011 1071036930 /nfs/dbraw/zinc/03/69/30/1071036930.db2.gz VHMOJBNWUZINLH-JNGVYSEMSA-N -1 0 652.835 6.186 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)ccc12 ZINC000585281417 1071037611 /nfs/dbraw/zinc/03/76/11/1071037611.db2.gz ZVKXPGQFLLBRAZ-UHFFFAOYSA-N -1 0 686.296 6.537 40 0 KKABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1ccc3c(c1)[C@@H]1O[C@H](c4ccccc4)CC[C@H]1C(C)(C)O3)OC(C)(C)C(=O)N2 ZINC000585279758 1071037918 /nfs/dbraw/zinc/03/79/18/1071037918.db2.gz GTNJVYZJKFAYFF-FUCNBRFFSA-N -1 0 590.698 5.603 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c12 ZINC000585279075 1071038415 /nfs/dbraw/zinc/03/84/15/1071038415.db2.gz CIXFMLCPPFKLEL-JOCHJYFZSA-N -1 0 686.296 6.537 40 0 KKABRM CCc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc21 ZINC000585279947 1071038938 /nfs/dbraw/zinc/03/89/38/1071038938.db2.gz IDRCGPPXQDCAFO-HSZRJFAPSA-N -1 0 700.323 6.791 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(OCc4ccc(C(=O)[O-])cc4)ccc4ccccc43)C2=O)c1 ZINC000408933664 1071071762 /nfs/dbraw/zinc/07/17/62/1071071762.db2.gz JVGKWZZPITYHBC-YUMHPJSZSA-N -1 0 552.608 6.100 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000408925918 1071075566 /nfs/dbraw/zinc/07/55/66/1071075566.db2.gz RZRBJRGFVHLEDR-UHFFFAOYSA-N -1 0 634.563 5.945 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 ZINC000409380021 1071076971 /nfs/dbraw/zinc/07/69/71/1071076971.db2.gz FYDFEWFTVYITMS-RHANQZHGSA-N -1 0 578.646 5.738 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2Cl)cc1 ZINC000408869717 1071077843 /nfs/dbraw/zinc/07/78/43/1071077843.db2.gz QOCDVKPDAFSODR-NHDPSOOVSA-N -1 0 575.401 6.085 40 0 KKABRM COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408923014 1071088962 /nfs/dbraw/zinc/08/89/62/1071088962.db2.gz ORXGJFNFLGGGKK-MIUGUJGPSA-N -1 0 679.216 5.848 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000408930519 1071160286 /nfs/dbraw/zinc/16/02/86/1071160286.db2.gz YCGGTEZAMSBNED-AFUMVMLFSA-N -1 0 686.524 6.259 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408936202 1071214760 /nfs/dbraw/zinc/21/47/60/1071214760.db2.gz HCEDJINPPIPTPV-UAMLYEQYSA-N -1 0 721.626 5.634 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000408936184 1071214852 /nfs/dbraw/zinc/21/48/52/1071214852.db2.gz OPFQTSZMOQXHGP-NHDPSOOVSA-N -1 0 620.681 6.235 40 0 KKABRM COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408935429 1071222710 /nfs/dbraw/zinc/22/27/10/1071222710.db2.gz DUFSFHOGYHHNBW-QHZSLAKNSA-N -1 0 683.964 5.110 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)c1 ZINC000408932586 1071251376 /nfs/dbraw/zinc/25/13/76/1071251376.db2.gz XSRYDDOEPKOURF-QRVIBDJDSA-N -1 0 628.444 5.552 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCc5ccc(C(=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC ZINC000408945870 1071275449 /nfs/dbraw/zinc/27/54/49/1071275449.db2.gz OFDVOIKGWNAAAH-SXSMZTLPSA-N -1 0 784.625 5.096 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408945623 1071275487 /nfs/dbraw/zinc/27/54/87/1071275487.db2.gz XBHQUIXLIRPYKS-ITNPZBTBSA-N -1 0 768.626 5.476 40 0 KKABRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000263599672 1071323781 /nfs/dbraw/zinc/32/37/81/1071323781.db2.gz JELTWYVKSXGXBP-BNJUVGIOSA-N -1 0 842.042 8.031 40 0 KKABRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000263599674 1071323819 /nfs/dbraw/zinc/32/38/19/1071323819.db2.gz JELTWYVKSXGXBP-UIQUZFAYSA-N -1 0 842.042 8.031 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2Br)cc1 ZINC000408938893 1071326636 /nfs/dbraw/zinc/32/66/36/1071326636.db2.gz SOKFGDVYMZFLHW-NHDPSOOVSA-N -1 0 664.303 6.303 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408964438 1071417162 /nfs/dbraw/zinc/41/71/62/1071417162.db2.gz CIWZIAYUUNRMIA-QRVIBDJDSA-N -1 0 552.992 5.301 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965136 1071415746 /nfs/dbraw/zinc/41/57/46/1071415746.db2.gz GYZIMDXJPGIFNI-OYKKKHCWSA-N -1 0 546.601 5.264 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c(OC)c1 ZINC000408705488 1071434655 /nfs/dbraw/zinc/43/46/55/1071434655.db2.gz GXKWRQRDUBQTJD-QGZVFWFLSA-N -1 0 519.019 5.181 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714987 1071470830 /nfs/dbraw/zinc/47/08/30/1071470830.db2.gz UBMIKBYDMVAYNE-UHFFFAOYSA-N -1 0 551.734 5.054 40 0 KKABRM Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)c(C)c1 ZINC000408985627 1071497091 /nfs/dbraw/zinc/49/70/91/1071497091.db2.gz OBIQQTRTZDJRKF-KRWDZBQOSA-N -1 0 519.648 6.291 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408995654 1071551572 /nfs/dbraw/zinc/55/15/72/1071551572.db2.gz MRTCVKBIBHLCCQ-PRLWALMFSA-N -1 0 570.667 5.188 40 0 KKABRM COc1ccccc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737058 1071553787 /nfs/dbraw/zinc/55/37/87/1071553787.db2.gz LJBQAEYWNIROIC-HXUWFJFHSA-N -1 0 672.257 5.086 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000408995037 1071555221 /nfs/dbraw/zinc/55/52/21/1071555221.db2.gz KYLQNMHHKAJHQZ-CLNXTWJPSA-N -1 0 590.657 5.202 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408993163 1071567742 /nfs/dbraw/zinc/56/77/42/1071567742.db2.gz CLLYKESVWWXAGA-KUSDHMTMSA-N -1 0 620.683 5.211 40 0 KKABRM COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)c(Br)c(Br)c1[O-] ZINC000408991580 1071581049 /nfs/dbraw/zinc/58/10/49/1071581049.db2.gz QOSCGKJQTNPSPS-UHFFFAOYSA-N -1 0 514.239 5.962 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408996968 1071615839 /nfs/dbraw/zinc/61/58/39/1071615839.db2.gz FRJAEVMAWJSCLA-OINPTKSXSA-N -1 0 641.101 5.556 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(I)cc1 ZINC000408737283 1071614881 /nfs/dbraw/zinc/61/48/81/1071614881.db2.gz NEZWZELJPPKALB-MRXNPFEDSA-N -1 0 734.110 5.281 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(Br)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000408755862 1071641495 /nfs/dbraw/zinc/64/14/95/1071641495.db2.gz GDMJXGFVLRIDBT-PKYOQBLNSA-N -1 0 609.501 6.039 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 ZINC000408751240 1071671698 /nfs/dbraw/zinc/67/16/98/1071671698.db2.gz YDLPSDBTEYYPPA-UHFFFAOYSA-N -1 0 754.089 8.728 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2I)cc1 ZINC000409015381 1071672852 /nfs/dbraw/zinc/67/28/52/1071672852.db2.gz ZOKQELANHUJZRO-UDWIEESQSA-N -1 0 666.209 5.270 40 0 KKABRM Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408750944 1071673246 /nfs/dbraw/zinc/67/32/46/1071673246.db2.gz UKARQSAFQCTFKB-UHFFFAOYSA-N -1 0 793.151 8.336 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 ZINC000408750834 1071674403 /nfs/dbraw/zinc/67/44/03/1071674403.db2.gz SHEFUDQXOPXSOE-IRXDYDNUSA-N -1 0 504.033 5.510 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 ZINC000408750833 1071674440 /nfs/dbraw/zinc/67/44/40/1071674440.db2.gz SHEFUDQXOPXSOE-IAGOWNOFSA-N -1 0 504.033 5.510 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 ZINC000408750505 1071676085 /nfs/dbraw/zinc/67/60/85/1071676085.db2.gz OCAKQYAMQZQOAZ-UHFFFAOYSA-N -1 0 798.554 8.925 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000408750361 1071677242 /nfs/dbraw/zinc/67/72/42/1071677242.db2.gz LUPRRUPLUBDDRV-XZOQPEGZSA-N -1 0 530.671 6.768 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2Cl)c1 ZINC000409010346 1071692173 /nfs/dbraw/zinc/69/21/73/1071692173.db2.gz JYEYOEQHYPBMJI-YZSQISJMSA-N -1 0 592.073 5.002 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 ZINC000408748778 1071690457 /nfs/dbraw/zinc/69/04/57/1071690457.db2.gz CDMUBWHFQJNBJY-UHFFFAOYSA-N -1 0 813.569 8.681 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408760256 1071697955 /nfs/dbraw/zinc/69/79/55/1071697955.db2.gz VNALFMWBQKKURO-SCRHHBKZSA-N -1 0 655.954 5.074 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409024498 1071711819 /nfs/dbraw/zinc/71/18/19/1071711819.db2.gz YZHPMADNNHGRHP-SELCLYCASA-N -1 0 798.652 5.486 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000409022658 1071718516 /nfs/dbraw/zinc/71/85/16/1071718516.db2.gz NWVNWQGOAQSNLF-WSDLNYQXSA-N -1 0 554.386 5.110 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409022291 1071719407 /nfs/dbraw/zinc/71/94/07/1071719407.db2.gz MDRSIPMFWPQRCX-JOHYPREOSA-N -1 0 802.643 5.835 40 0 KKABRM COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000409019389 1071730057 /nfs/dbraw/zinc/73/00/57/1071730057.db2.gz RRZGBWWDQFRHLE-IPAKXIGBSA-N -1 0 754.599 5.086 40 0 KKABRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)sc2=N1 ZINC000409037277 1071737254 /nfs/dbraw/zinc/73/72/54/1071737254.db2.gz MPIIGJAMAHYMFN-LMSRTUJASA-N -1 0 623.514 5.382 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000409036418 1071742472 /nfs/dbraw/zinc/74/24/72/1071742472.db2.gz WBJQKEWDDUFBFL-PLMBTIQCSA-N -1 0 726.045 6.280 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000409036413 1071744235 /nfs/dbraw/zinc/74/42/35/1071744235.db2.gz WBJQKEWDDUFBFL-KAEGSSFASA-N -1 0 726.045 6.280 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409035460 1071751084 /nfs/dbraw/zinc/75/10/84/1071751084.db2.gz STJFQQKSQNHSKK-IVQFASICSA-N -1 0 721.626 5.635 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409035463 1071751115 /nfs/dbraw/zinc/75/11/15/1071751115.db2.gz STJFQQKSQNHSKK-SELCLYCASA-N -1 0 721.626 5.635 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000409034935 1071757076 /nfs/dbraw/zinc/75/70/76/1071757076.db2.gz OTJDNYXUFFVGQM-UQDCTOEPSA-N -1 0 665.562 5.616 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)sc2=N1 ZINC000409034432 1071760330 /nfs/dbraw/zinc/76/03/30/1071760330.db2.gz HCWGWCVRXJKFCW-UAMLYEQYSA-N -1 0 647.149 5.518 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408774101 1071762993 /nfs/dbraw/zinc/76/29/93/1071762993.db2.gz ARJIGTIIPQMZGE-OBVMJLIASA-N -1 0 658.343 5.305 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409033205 1071771219 /nfs/dbraw/zinc/77/12/19/1071771219.db2.gz NUZJLAARVLNSHS-SELCLYCASA-N -1 0 677.175 5.526 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3[O-])sc2=N1 ZINC000409032813 1071775954 /nfs/dbraw/zinc/77/59/54/1071775954.db2.gz DNBVZLATOCFUPA-BJJGPXNVSA-N -1 0 581.905 5.253 40 0 KKABRM 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COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2cc(I)c([O-])c(I)c2)S1 ZINC000408805244 1071906786 /nfs/dbraw/zinc/90/67/86/1071906786.db2.gz FHUQXZQRKNGPRD-UHFFFAOYSA-N -1 0 613.622 5.026 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])cc5C)o4)c(=O)n32)cc1 ZINC000409078305 1072147779 /nfs/dbraw/zinc/14/77/79/1072147779.db2.gz HVGVSEPVDWDTKS-PYCBVSLESA-N -1 0 605.672 5.149 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4cccc(C(=O)[O-])c4)c(OCC)c3)C2=O)cc1 ZINC000409087198 1072159100 /nfs/dbraw/zinc/15/91/00/1072159100.db2.gz HBWASNNXMCWQKR-MFKUBSTISA-N -1 0 655.523 6.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409077533 1072155156 /nfs/dbraw/zinc/15/51/56/1072155156.db2.gz FZQAHYBJGJNDMX-GWRYVSOYSA-N -1 0 707.599 5.245 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084837 1072185331 /nfs/dbraw/zinc/18/53/31/1072185331.db2.gz QQIGBELDFIWMRZ-QVFHAIOXSA-N -1 0 778.257 5.041 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082348 1072213434 /nfs/dbraw/zinc/21/34/34/1072213434.db2.gz SCTNBTOAWBJOFW-WXXWBPKISA-N -1 0 686.806 5.090 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409096272 1072235758 /nfs/dbraw/zinc/23/57/58/1072235758.db2.gz DCIXSPJDTICOTO-GVMLUORFSA-N -1 0 610.519 5.369 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409106248 1072344328 /nfs/dbraw/zinc/34/43/28/1072344328.db2.gz NENPUHOPKZYAHJ-QTQKINJDSA-N -1 0 640.987 5.387 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Cl)c3)C2=O)cc1 ZINC000409105712 1072348499 /nfs/dbraw/zinc/34/84/99/1072348499.db2.gz NZXDLAQAWBUYER-ZVHZXABRSA-N -1 0 567.019 5.691 40 0 KKABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409104847 1072353492 /nfs/dbraw/zinc/35/34/92/1072353492.db2.gz ITXBKZLVTSNJQG-GIJQJNRQSA-N -1 0 707.280 5.161 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409104337 1072354715 /nfs/dbraw/zinc/35/47/15/1072354715.db2.gz CZIYJCFOXAGICM-IYCJABBDSA-N -1 0 740.676 6.305 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409104193 1072356005 /nfs/dbraw/zinc/35/60/05/1072356005.db2.gz GLSQVGDDQHYKHI-QPJBPQEWSA-N -1 0 590.101 5.024 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)cc1Cl ZINC000409112516 1072388810 /nfs/dbraw/zinc/38/88/10/1072388810.db2.gz GPSRKECXBPLTGW-UHFFFAOYSA-N -1 0 521.867 5.074 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409107952 1072411696 /nfs/dbraw/zinc/41/16/96/1072411696.db2.gz YTKHZZPABDQCDT-DTDQMKFYSA-N -1 0 635.742 5.532 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409121899 1072424447 /nfs/dbraw/zinc/42/44/47/1072424447.db2.gz ZBDDHFLXIIWAIR-PSAPEEBNSA-N -1 0 656.160 5.877 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(Br)c2)C1=O ZINC000409124063 1072468728 /nfs/dbraw/zinc/46/87/28/1072468728.db2.gz IWTJUGRSVZHYDW-VIZOYTHASA-N -1 0 653.086 5.516 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409136526 1072478562 /nfs/dbraw/zinc/47/85/62/1072478562.db2.gz RPFOBCZTFOHBRM-KOEQRZSOSA-N -1 0 503.576 5.642 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409134778 1072490425 /nfs/dbraw/zinc/49/04/25/1072490425.db2.gz PWZVYFSMCVCFIS-LFVJCYFKSA-N -1 0 538.021 6.295 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(Cl)c2)C1=O ZINC000409132878 1072502411 /nfs/dbraw/zinc/50/24/11/1072502411.db2.gz KNLRURYHAWFTPM-VIZOYTHASA-N -1 0 564.184 5.298 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 ZINC000409132566 1072503846 /nfs/dbraw/zinc/50/38/46/1072503846.db2.gz QLCPEGPZJANMSE-LFVJCYFKSA-N -1 0 552.446 6.395 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C1=O ZINC000409128864 1072522884 /nfs/dbraw/zinc/52/28/84/1072522884.db2.gz JDVDOTHPWFJQCR-VIZOYTHASA-N -1 0 655.635 5.249 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409143587 1072539584 /nfs/dbraw/zinc/53/95/84/1072539584.db2.gz CVWSXNBPYCEQQO-OEAKJJBVSA-N -1 0 530.042 6.633 40 0 KKABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O ZINC000409142388 1072548785 /nfs/dbraw/zinc/54/87/85/1072548785.db2.gz LCBTYYAMWQUXMM-VIZOYTHASA-N -1 0 580.238 5.134 40 0 KKABRM COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409377053 1072626168 /nfs/dbraw/zinc/62/61/68/1072626168.db2.gz FPNUYTMORKSKOI-YADHBBJMSA-N -1 0 629.462 5.216 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409150084 1072631329 /nfs/dbraw/zinc/63/13/29/1072631329.db2.gz ZWIMVEKCARGNDF-UQDCTOEPSA-N -1 0 599.064 5.563 40 0 KKABRM O=C1S/C(=C/c2cc(I)c([O-])c(I)c2)C(=O)N1CC1CCCCC1 ZINC000409148043 1072644903 /nfs/dbraw/zinc/64/49/03/1072644903.db2.gz OHJNFFPHEMQYST-RIYZIHGNSA-N -1 0 569.202 5.218 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2Cl)c1 ZINC000409147709 1072646943 /nfs/dbraw/zinc/64/69/43/1072646943.db2.gz VVIQHYNWFNODKA-LFVJCYFKSA-N -1 0 507.995 6.286 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2Br)c1 ZINC000409370522 1072653454 /nfs/dbraw/zinc/65/34/54/1072653454.db2.gz SETOJTUZGIAQJJ-QFEZKATASA-N -1 0 607.482 5.348 40 0 KKABRM CCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409165657 1072653685 /nfs/dbraw/zinc/65/36/85/1072653685.db2.gz ARRYXVLQLZCIIX-KEQCBNTKSA-N -1 0 627.502 5.462 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409369760 1072656868 /nfs/dbraw/zinc/65/68/68/1072656868.db2.gz GCSYAWQYICHMTJ-UXHICEINSA-N -1 0 638.300 6.505 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409369532 1072658565 /nfs/dbraw/zinc/65/85/65/1072658565.db2.gz CLXGNKJNLWJULI-WOJBJXKFSA-N -1 0 615.647 5.884 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)cc1C ZINC000409368482 1072664882 /nfs/dbraw/zinc/66/48/82/1072664882.db2.gz XYVNMCHMFZSFCU-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)ccc1Cl ZINC000409162272 1072670564 /nfs/dbraw/zinc/67/05/64/1072670564.db2.gz ZGLLEMXBCBJCST-GIJQJNRQSA-N -1 0 740.741 5.887 40 0 KKABRM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000409162004 1072672816 /nfs/dbraw/zinc/67/28/16/1072672816.db2.gz BSYZVRUHXXTBKS-JAIQZWGSSA-N -1 0 510.955 5.590 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br ZINC000409378843 1072673042 /nfs/dbraw/zinc/67/30/42/1072673042.db2.gz SHLPESRWHPNTBY-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1I ZINC000409387216 1072682592 /nfs/dbraw/zinc/68/25/92/1072682592.db2.gz OLOUHCNKFCXBBD-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000409159899 1072686623 /nfs/dbraw/zinc/68/66/23/1072686623.db2.gz VSRWBPGWGNQMFX-DTDQMKFYSA-N -1 0 669.155 6.334 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 ZINC000409386170 1072688631 /nfs/dbraw/zinc/68/86/31/1072688631.db2.gz LJZCHXSFMMXARE-QFEZKATASA-N -1 0 607.482 5.348 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385531 1072691998 /nfs/dbraw/zinc/69/19/98/1072691998.db2.gz LCSSIXDVFAJKHQ-MTJSOVHGSA-N -1 0 527.067 6.623 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(I)c1 ZINC000409382121 1072708969 /nfs/dbraw/zinc/70/89/69/1072708969.db2.gz KZYGROOFQSJILP-VQTJNVASSA-N -1 0 695.306 5.803 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])c(C)c1 ZINC000409381987 1072709824 /nfs/dbraw/zinc/70/98/24/1072709824.db2.gz JNXPDVNYRVYILN-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409381429 1072711284 /nfs/dbraw/zinc/71/12/84/1072711284.db2.gz GZBNBICQGDPKRO-NHCUHLMSSA-N -1 0 611.228 5.239 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 ZINC000409380529 1072718301 /nfs/dbraw/zinc/71/83/01/1072718301.db2.gz NETLNNJBGFVBAF-WOJBJXKFSA-N -1 0 603.855 5.852 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(I)cc1 ZINC000409380010 1072719617 /nfs/dbraw/zinc/71/96/17/1072719617.db2.gz FSFMDSVQYXBWJO-VQTJNVASSA-N -1 0 695.306 5.803 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c1 ZINC000409174193 1072723737 /nfs/dbraw/zinc/72/37/37/1072723737.db2.gz TUEBBAIWCKBANJ-YTTGMZPUSA-N -1 0 617.749 5.574 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)o1 ZINC000409390639 1072729293 /nfs/dbraw/zinc/72/92/93/1072729293.db2.gz UMRITKZJQMKCBM-SRZZPIQSSA-N -1 0 572.389 5.342 40 0 KKABRM COc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388371 1072738505 /nfs/dbraw/zinc/73/85/05/1072738505.db2.gz UNKRRRDGFVMYDL-RTWAWAEBSA-N -1 0 599.436 5.207 40 0 KKABRM CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409387991 1072739456 /nfs/dbraw/zinc/73/94/56/1072739456.db2.gz SQZIPEZGDJPUQZ-FGZHOGPDSA-N -1 0 530.360 5.030 40 0 KKABRM CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409387997 1072739877 /nfs/dbraw/zinc/73/98/77/1072739877.db2.gz SQZIPEZGDJPUQZ-YADHBBJMSA-N -1 0 530.360 5.030 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000409387783 1072742285 /nfs/dbraw/zinc/74/22/85/1072742285.db2.gz QOQJRYCNXRKFBM-UXHICEINSA-N -1 0 536.751 5.121 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1C ZINC000409406217 1072760081 /nfs/dbraw/zinc/76/00/81/1072760081.db2.gz AVPSVHVJLYTUKP-UHFFFAOYSA-N -1 0 549.136 7.550 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c(C)c1 ZINC000409412426 1072787604 /nfs/dbraw/zinc/78/76/04/1072787604.db2.gz WQUSSEWZWOHDIZ-NRFANRHFSA-N -1 0 562.091 6.501 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)cc2)cc1 ZINC000409412098 1072789953 /nfs/dbraw/zinc/78/99/53/1072789953.db2.gz RCCPILBOMHRARS-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000409412198 1072790682 /nfs/dbraw/zinc/79/06/82/1072790682.db2.gz TWJOWERJZLCRFI-UHFFFAOYSA-N -1 0 500.020 5.150 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000409411957 1072790980 /nfs/dbraw/zinc/79/09/80/1072790980.db2.gz OJTNZTDQCBMCKF-UHFFFAOYSA-N -1 0 620.152 6.964 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc2Cl)cc1C ZINC000409412012 1072791544 /nfs/dbraw/zinc/79/15/44/1072791544.db2.gz PPMKOPBLCRTHQC-UHFFFAOYSA-N -1 0 538.025 5.533 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000409411238 1072796656 /nfs/dbraw/zinc/79/66/56/1072796656.db2.gz VCCCCPRGTPLQHF-UHFFFAOYSA-N -1 0 521.038 6.589 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)c(C)c1 ZINC000409411196 1072798945 /nfs/dbraw/zinc/79/89/45/1072798945.db2.gz UOPCCMSCDNNFLB-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c1C ZINC000409410681 1072802232 /nfs/dbraw/zinc/80/22/32/1072802232.db2.gz OITOUSUXNULERO-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)cc1C ZINC000409410721 1072802819 /nfs/dbraw/zinc/80/28/19/1072802819.db2.gz OUDDJPMQMVSRJZ-UHFFFAOYSA-N -1 0 548.064 5.940 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000409410495 1072803493 /nfs/dbraw/zinc/80/34/93/1072803493.db2.gz NMFRFNYJRRNHSX-UHFFFAOYSA-N -1 0 509.052 6.853 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)c(C)c1 ZINC000409407833 1072819804 /nfs/dbraw/zinc/81/98/04/1072819804.db2.gz AGQAQRHPYREBRT-UHFFFAOYSA-N -1 0 621.825 5.977 40 0 KKABRM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)cc1 ZINC000409407824 1072819893 /nfs/dbraw/zinc/81/98/93/1072819893.db2.gz AFNCJKLGEYYUIA-UHFFFAOYSA-N -1 0 589.617 5.868 40 0 KKABRM CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CSC/C=C(/C)CC/C=C(\C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000644163883 1072832938 /nfs/dbraw/zinc/83/29/38/1072832938.db2.gz LZZSZMJTHYOSLN-QNPSSLGFSA-N -1 0 711.048 5.638 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409191461 1072863602 /nfs/dbraw/zinc/86/36/02/1072863602.db2.gz IAMWCPHIUGPKHG-CIAFOILYSA-N -1 0 621.836 6.471 40 0 KKABRM O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000409190178 1072871009 /nfs/dbraw/zinc/87/10/09/1072871009.db2.gz MBIWMLMBRHULNR-VGOFMYFVSA-N -1 0 594.608 5.411 40 0 KKABRM COc1ccc([C@@H]2SC[C@H](NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@H]2C(=O)[O-])c(OC)c1 ZINC001350724095 1072919355 /nfs/dbraw/zinc/91/93/55/1072919355.db2.gz HYOCLBUVPYODEB-FAPGNOQXSA-N -1 0 604.725 5.241 40 0 KKABRM COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@]5(C(=O)[N-]S(=O)(=O)C5CC5)NC(=O)[C@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C ZINC001528997592 1072923576 /nfs/dbraw/zinc/92/35/76/1072923576.db2.gz JTZZSQYMACOLNN-AWCLQGCHSA-N -1 0 749.956 5.254 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409226414 1072974000 /nfs/dbraw/zinc/97/40/00/1072974000.db2.gz NSNLALQFIWXDCQ-WSDLNYQXSA-N -1 0 631.888 6.063 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409225763 1072977839 /nfs/dbraw/zinc/97/78/39/1072977839.db2.gz KXJJVBQXMNNULQ-SSDVNMTOSA-N -1 0 570.982 5.440 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409230095 1073016829 /nfs/dbraw/zinc/01/68/29/1073016829.db2.gz BJQGSLCAKCVJBC-YDZHTSKRSA-N -1 0 612.420 5.368 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000409230479 1073069436 /nfs/dbraw/zinc/06/94/36/1073069436.db2.gz YSCGNJXJWROAAM-UDWIEESQSA-N -1 0 527.758 5.477 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)cc1 ZINC000409246061 1073080553 /nfs/dbraw/zinc/08/05/53/1073080553.db2.gz DINKKGWUWIHNIQ-WSDLNYQXSA-N -1 0 601.862 6.055 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409240332 1073109385 /nfs/dbraw/zinc/10/93/85/1073109385.db2.gz SPSBIKVPLROXHW-SSDVNMTOSA-N -1 0 570.982 5.440 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1 ZINC000409240190 1073110472 /nfs/dbraw/zinc/11/04/72/1073110472.db2.gz RUVQDAQUXMFECE-YDZHTSKRSA-N -1 0 597.443 5.410 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409238896 1073117919 /nfs/dbraw/zinc/11/79/19/1073117919.db2.gz MAOYNBPXXULLQO-ZVHZXABRSA-N -1 0 669.472 5.061 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1Cl ZINC000409237919 1073122980 /nfs/dbraw/zinc/12/29/80/1073122980.db2.gz XXAOHBKQTUADCS-VXLYETTFSA-N -1 0 517.346 5.627 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000409250607 1073133341 /nfs/dbraw/zinc/13/33/41/1073133341.db2.gz XOFMTBNMUZVCLR-LPYMAVHISA-N -1 0 521.367 5.128 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409249247 1073143733 /nfs/dbraw/zinc/14/37/33/1073143733.db2.gz SSPAMMYZXXFQDS-YDZHTSKRSA-N -1 0 645.915 6.453 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409249095 1073144748 /nfs/dbraw/zinc/14/47/48/1073144748.db2.gz JKJJKGLZBWHXMB-YDZHTSKRSA-N -1 0 520.969 5.417 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409251870 1073191381 /nfs/dbraw/zinc/19/13/81/1073191381.db2.gz QUHNBZXOEVUXPS-LPYMAVHISA-N -1 0 506.942 5.109 40 0 KKABRM C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)[N-]S(=O)(=O)c2ccccc2)C(C)(C)C1 ZINC001560403806 1073193921 /nfs/dbraw/zinc/19/39/21/1073193921.db2.gz IGEOJNMYRZUKIK-IBGZPJMESA-N -1 0 591.656 5.122 40 0 KKABRM COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)[O-])C4CC4)c3)cc2C2=CCCC2(C)C)c1 ZINC001560407540 1073194961 /nfs/dbraw/zinc/19/49/61/1073194961.db2.gz NRFVWGRMFVHMPK-UHFFFAOYSA-N -1 0 513.629 8.091 40 0 KKABRM COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)=C3C=CC(C(=O)NCCC(=O)[O-])C=C3)ccc2c1 ZINC001560410008 1073195857 /nfs/dbraw/zinc/19/58/57/1073195857.db2.gz IQJYTFROVFQZHU-UHFFFAOYSA-N -1 0 587.483 7.208 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@H]3[C@H]2CC[C@@H]2[C@H](C)[C@H](O)CC[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001569989203 1073197444 /nfs/dbraw/zinc/19/74/44/1073197444.db2.gz WISZTPFWKRPBIM-IVEACVHZSA-N -1 0 502.692 5.276 40 0 KKABRM CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc([N-]S(=O)(=O)c4cccc5cccnc54)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004149995 1073201291 /nfs/dbraw/zinc/20/12/91/1073201291.db2.gz DTPHVVXDPOCBTF-WRRSEOMZSA-N -1 0 570.781 5.050 40 0 biogenic,in-vitro KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C=C[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000248337862 291539661 /nfs/dbraw/zinc/53/96/61/291539661.db2.gz QMLODXBXGHKIPQ-NWVVPRGTSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)cc1 ZINC000224510710 193954455 /nfs/dbraw/zinc/95/44/55/193954455.db2.gz RDOMVCGAPFHOFQ-XZOQPEGZSA-N -1 0 520.408 5.979 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(I)c1 ZINC000409382119 195514023 /nfs/dbraw/zinc/51/40/23/195514023.db2.gz KZYGROOFQSJILP-UXHICEINSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])/C(=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634360 195480254 /nfs/dbraw/zinc/48/02/54/195480254.db2.gz PZHWMPLIFOZYIT-MTJSOVHGSA-N -1 0 533.820 7.494 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccccc3Cl)C(=O)[O-])o2)c1 ZINC000408634873 195482201 /nfs/dbraw/zinc/48/22/01/195482201.db2.gz XMAASZDAWPVWLI-QRVIBDJDSA-N -1 0 524.982 6.204 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635280 195484268 /nfs/dbraw/zinc/48/42/68/195484268.db2.gz ZUKWAIFJSYGWLP-HAHDFKILSA-N -1 0 509.990 6.554 40 0 KKABRM O=S(=O)([N-]c1nc2ccccc2nc1Nc1ccccc1I)c1ccc(Br)cc1 ZINC000001088547 551607053 /nfs/dbraw/zinc/60/70/53/551607053.db2.gz MVHPFWYDHDAICV-UHFFFAOYSA-N -1 0 581.233 5.541 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000001853885 551716055 /nfs/dbraw/zinc/71/60/55/551716055.db2.gz NGLQIOFVLWATFD-KNAJXNNHSA-N -1 0 572.731 7.100 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004244411 552452567 /nfs/dbraw/zinc/45/25/67/552452567.db2.gz WBIXXLDTSAPAAG-UHFFFAOYSA-N -1 0 500.664 6.516 40 0 KKABRM CC(C)(C)c1ccc(C2CCC3(Cc4ccc(C(=O)n5cc(CCCC(=O)[O-])c6ccccc65)cc4C3)CC2)cc1 ZINC000004293870 552457458 /nfs/dbraw/zinc/45/74/58/552457458.db2.gz AHMIIWQBCUFJOV-UHFFFAOYSA-N -1 0 547.739 8.477 40 0 KKABRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])cc5)o4)c(=O)n31)c1ccccc1CC2 ZINC000008444737 553051520 /nfs/dbraw/zinc/05/15/20/553051520.db2.gz UVUMWJVYAAFTJZ-JLKMOJGBSA-N -1 0 560.631 5.286 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccccc1F ZINC000008810752 553148804 /nfs/dbraw/zinc/14/88/04/553148804.db2.gz ACQGOTGKFMXXOP-UHFFFAOYSA-N -1 0 514.937 6.464 40 0 KKABRM CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000008835224 553161439 /nfs/dbraw/zinc/16/14/39/553161439.db2.gz BQWIGIFURFVRPQ-UHFFFAOYSA-N -1 0 502.228 5.079 40 0 KKABRM CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000010110999 553328222 /nfs/dbraw/zinc/32/82/22/553328222.db2.gz IWDPYPBQWVZMCV-UHFFFAOYSA-N -1 0 501.048 5.519 40 0 KKABRM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000012648337 553409040 /nfs/dbraw/zinc/40/90/40/553409040.db2.gz YZKHTBWOPFULRK-WUFINQPMSA-N -1 0 528.605 5.560 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000012662250 553412414 /nfs/dbraw/zinc/41/24/14/553412414.db2.gz VOEPPBMZZPJBHY-GVMYPRIVSA-N -1 0 537.697 5.102 40 0 KKABRM CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000013647868 553480208 /nfs/dbraw/zinc/48/02/08/553480208.db2.gz GFWQOAIQTZZMRQ-UHFFFAOYSA-N -1 0 501.048 5.519 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(OCC)c4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013806518 553491741 /nfs/dbraw/zinc/49/17/41/553491741.db2.gz WZVOTJPLDFAAHD-AWCRTANDSA-N -1 0 530.621 5.714 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)cc1C ZINC000014153792 553503583 /nfs/dbraw/zinc/50/35/83/553503583.db2.gz NMHWBPHYGRHVQI-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014153671 553503649 /nfs/dbraw/zinc/50/36/49/553503649.db2.gz LZWOPVQTBRWJEP-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1 ZINC000014154011 553503803 /nfs/dbraw/zinc/50/38/03/553503803.db2.gz KBFRGKMABCQKMF-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c(C)c1 ZINC000014154456 553504207 /nfs/dbraw/zinc/50/42/07/553504207.db2.gz KZEVEHVPRFYFFM-UHFFFAOYSA-N -1 0 507.837 6.081 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000014401281 553515383 /nfs/dbraw/zinc/51/53/83/553515383.db2.gz YBPDPYJBSKILPT-SFHVURJKSA-N -1 0 512.628 5.208 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000016268345 553558051 /nfs/dbraw/zinc/55/80/51/553558051.db2.gz OUAKUEJRAQKVTF-MTJSOVHGSA-N -1 0 511.397 5.791 40 0 KKABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc1)[C@@H]2C(=O)[O-] ZINC000020161404 553600698 /nfs/dbraw/zinc/60/06/98/553600698.db2.gz KRTOWQRBZPPUDW-NPDDRXJXSA-N -1 0 523.438 5.426 40 0 KKABRM Cc1ccc(C(NC(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000071788238 553638297 /nfs/dbraw/zinc/63/82/97/553638297.db2.gz FPSOCLFFNPGXTD-GDLZYMKVSA-N -1 0 536.628 5.563 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1Cl ZINC000020454404 553652285 /nfs/dbraw/zinc/65/22/85/553652285.db2.gz WRIRLSXQXIIDHZ-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000076945485 553654446 /nfs/dbraw/zinc/65/44/46/553654446.db2.gz YACHGFWEQXFSBS-ROUFDVQPSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM O=C([O-])c1cc(/C=C/c2cc(OCc3ccccc3)ccc2OCc2ccccc2)ccc1OCc1ccccc1 ZINC000077273048 553657292 /nfs/dbraw/zinc/65/72/92/553657292.db2.gz ZWCDVZXJPYEJDC-FBMGVBCBSA-N -1 0 542.631 8.292 40 0 in-vitro KKABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000020050250 553670768 /nfs/dbraw/zinc/67/07/68/553670768.db2.gz YXGNJUODOMRCAG-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)c1 ZINC000020060973 553673491 /nfs/dbraw/zinc/67/34/91/553673491.db2.gz UGJKEEIMDAYWGR-UHFFFAOYSA-N -1 0 507.033 5.279 40 0 KKABRM CC(C)(C)OC(=O)OCc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000095869741 553714450 /nfs/dbraw/zinc/71/44/50/553714450.db2.gz WMMAZNYUHWBPAM-SANMLTNESA-N -1 0 517.578 5.673 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1C ZINC000022522219 553744335 /nfs/dbraw/zinc/74/43/35/553744335.db2.gz CSKCUHZKAVJQSP-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)n1 ZINC000022533789 553745827 /nfs/dbraw/zinc/74/58/27/553745827.db2.gz GROXSFSTCRVZIY-UHFFFAOYSA-N -1 0 523.014 5.379 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000097942968 553768243 /nfs/dbraw/zinc/76/82/43/553768243.db2.gz SBVZSRXLKIFJQD-CYXJOQHWSA-N -1 0 531.230 5.582 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c1Cl ZINC000030751321 553855971 /nfs/dbraw/zinc/85/59/71/553855971.db2.gz XEFAPACYZDIFPL-UHFFFAOYSA-N -1 0 507.439 6.353 40 0 KKABRM COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1OC ZINC000030752871 553856227 /nfs/dbraw/zinc/85/62/27/553856227.db2.gz IKQSBUGQYOVQHS-UHFFFAOYSA-N -1 0 503.020 5.047 40 0 KKABRM COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116487 553864906 /nfs/dbraw/zinc/86/49/06/553864906.db2.gz LMDQBKJELGJAQM-GORDUTHDSA-N -1 0 505.988 5.340 40 0 KKABRM CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000032116673 553865286 /nfs/dbraw/zinc/86/52/86/553865286.db2.gz YUVCTXYRLQCGNG-UHFFFAOYSA-N -1 0 512.385 5.488 40 0 KKABRM O=c1/c(=C\c2cc(Br)cc(Cl)c2[O-])sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000097972306 553966598 /nfs/dbraw/zinc/96/65/98/553966598.db2.gz WWWZQDBHAYNFDZ-JGZDWKDESA-N -1 0 555.906 5.502 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl ZINC000033731511 553970787 /nfs/dbraw/zinc/97/07/87/553970787.db2.gz VLSVIZPXPDCDIV-UHFFFAOYSA-N -1 0 505.039 6.292 40 0 KKABRM COc1ccc([C@H]2c3c(Br)ccc(C(=O)[O-])c3N[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C)cc1OC ZINC000098007967 554065063 /nfs/dbraw/zinc/06/50/63/554065063.db2.gz CSHSVMFAGLJLGM-YQBXISBOSA-N -1 0 550.371 7.118 40 0 KKABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4sc5c(c4C(=O)OC)CCCCCCCCCC5)CC3)nc21 ZINC000098008169 554066640 /nfs/dbraw/zinc/06/66/40/554066640.db2.gz NVAJHBDQHYYTRV-UHFFFAOYSA-N -1 0 640.832 5.096 40 0 KKABRM O=C([O-])c1ccccc1C(CC(=O)c1ccc(I)cc1)CC(=O)c1ccc(I)cc1 ZINC000098042992 554123551 /nfs/dbraw/zinc/12/35/51/554123551.db2.gz PCSKXPRFDOWCSW-UHFFFAOYSA-N -1 0 624.212 6.224 40 0 KKABRM CCCCCCOc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000100007431 554178577 /nfs/dbraw/zinc/17/85/77/554178577.db2.gz YHPLQMOWXVPBBX-UHFFFAOYSA-N -1 0 558.292 5.996 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100008118 554179301 /nfs/dbraw/zinc/17/93/01/554179301.db2.gz KEFOKDKIROLVMK-UHFFFAOYSA-N -1 0 593.080 6.603 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000100008025 554179311 /nfs/dbraw/zinc/17/93/11/554179311.db2.gz XGALYFJYHPDUTE-DUXPYHPUSA-N -1 0 553.059 5.743 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000100008168 554179321 /nfs/dbraw/zinc/17/93/21/554179321.db2.gz POPOTINMIYMRBH-UHFFFAOYSA-N -1 0 527.021 5.343 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000100091530 554211771 /nfs/dbraw/zinc/21/17/71/554211771.db2.gz DDTSTVASUUSCON-HXUWFJFHSA-N -1 0 626.584 5.292 40 0 KKABRM CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1)c1cccc(Cl)c1Cl ZINC000100094590 554215110 /nfs/dbraw/zinc/21/51/10/554215110.db2.gz OGXMUBRIWQEISP-UHFFFAOYSA-N -1 0 611.554 5.469 40 0 KKABRM CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000038491915 554274894 /nfs/dbraw/zinc/27/48/94/554274894.db2.gz FJAQNRBDVKIIKK-WIFIACMTSA-N -1 0 697.137 5.370 40 0 KKABRM CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000038491913 554274920 /nfs/dbraw/zinc/27/49/20/554274920.db2.gz FJAQNRBDVKIIKK-XRPXSZETSA-N -1 0 697.137 5.370 40 0 KKABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1OC ZINC000038754263 554275934 /nfs/dbraw/zinc/27/59/34/554275934.db2.gz BFLXMXPLIIRHGB-QGZVFWFLSA-N -1 0 503.020 5.266 40 0 KKABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)n1 ZINC000038757092 554277022 /nfs/dbraw/zinc/27/70/22/554277022.db2.gz AFPPPXMNNPTEQX-UHFFFAOYSA-N -1 0 508.987 5.071 40 0 KKABRM COc1c(Br)cc(Br)cc1C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000100308909 554297832 /nfs/dbraw/zinc/29/78/32/554297832.db2.gz VLNIUOIJZBLUPV-UHFFFAOYSA-N -1 0 558.846 5.703 40 0 KKABRM CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100309196 554298195 /nfs/dbraw/zinc/29/81/95/554298195.db2.gz GVOCGFXMAXYYQW-UHFFFAOYSA-N -1 0 540.439 5.978 40 0 KKABRM Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309788 554299342 /nfs/dbraw/zinc/29/93/42/554299342.db2.gz YZBGYTVBENXDSG-UHFFFAOYSA-N -1 0 611.084 6.814 40 0 KKABRM COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310318 554300281 /nfs/dbraw/zinc/30/02/81/554300281.db2.gz LYWWGVPQAGMTLQ-UHFFFAOYSA-N -1 0 577.254 5.861 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cccc(COc2ccccc2)c1 ZINC000100310776 554300562 /nfs/dbraw/zinc/30/05/62/554300562.db2.gz KATHDSDXAGOQQT-UHFFFAOYSA-N -1 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571446477 /nfs/dbraw/zinc/44/64/77/571446477.db2.gz CRMKRURKTFORIA-FWXHKIMKSA-N -1 0 555.756 6.177 40 0 KKABRM CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000118921905 571446526 /nfs/dbraw/zinc/44/65/26/571446526.db2.gz CRMKRURKTFORIA-BNOJGDEHSA-N -1 0 555.756 6.177 40 0 KKABRM COc1ccc(Oc2ccc(/N=C/c3cc(I)c(OCC(=O)[O-])c(OC)c3)cc2)cc1 ZINC000137372033 571450329 /nfs/dbraw/zinc/45/03/29/571450329.db2.gz XWYXKCFSZCOUDZ-DHRITJCHSA-N -1 0 533.318 5.315 40 0 KKABRM COc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)[O-])cn3C2CC2)cc1 ZINC000141727370 571455959 /nfs/dbraw/zinc/45/59/59/571455959.db2.gz VQSLTSJALYLFQN-UHFFFAOYSA-N -1 0 535.980 5.863 40 0 KKABRM COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1C(C)C ZINC000223302596 571457742 /nfs/dbraw/zinc/45/77/42/571457742.db2.gz SXKJIITVAOXAHT-IBGZPJMESA-N -1 0 515.075 6.381 40 0 KKABRM COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1C(C)C ZINC000223302683 571457779 /nfs/dbraw/zinc/45/77/79/571457779.db2.gz RYBLGHPMRSWIEQ-LJQANCHMSA-N -1 0 515.075 6.381 40 0 KKABRM O=C([O-])c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccc(Cl)cc4)C(=O)[C@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl ZINC000150353152 571462611 /nfs/dbraw/zinc/46/26/11/571462611.db2.gz WYTPQEDFYWRNGY-VWAYNFHMSA-N -1 0 704.993 8.534 40 0 KKABRM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(Br)cc(Br)c([O-])c2Br)c(=O)n(-c2ccccc2)n1C ZINC000150360230 571463721 /nfs/dbraw/zinc/46/37/21/571463721.db2.gz ODRCGKYHKCBMQM-UHFFFAOYSA-N -1 0 717.256 6.456 40 0 KKABRM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Br)c([O-])c(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000150360220 571463730 /nfs/dbraw/zinc/46/37/30/571463730.db2.gz TWMVVJCTIGXGSU-UHFFFAOYSA-N -1 0 638.360 5.693 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c2ccc(C)cc2)cc1OC ZINC000150382617 571467300 /nfs/dbraw/zinc/46/73/00/571467300.db2.gz BJWRNWQJKCPYQW-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382937 571467470 /nfs/dbraw/zinc/46/74/70/571467470.db2.gz JDMAUSJFVWZWOD-AWSIMMLFSA-N -1 0 768.979 9.180 40 0 KKABRM CC(C)C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150382737 571467483 /nfs/dbraw/zinc/46/74/83/571467483.db2.gz ZFKMFFGWWFWQDV-OCQXTOTRSA-N -1 0 718.963 9.278 40 0 KKABRM C[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383303 571467668 /nfs/dbraw/zinc/46/76/68/571467668.db2.gz STRALUBHIWMABJ-FRQQJOPASA-N -1 0 676.882 8.251 40 0 KKABRM O=C([O-])CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150383312 571467763 /nfs/dbraw/zinc/46/77/63/571467763.db2.gz DOIPUVJGKFTBJE-LDLOPFEMSA-N -1 0 662.855 7.863 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5cccc(Br)c5)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000150387061 571469676 /nfs/dbraw/zinc/46/96/76/571469676.db2.gz BKYUNPXAKQEGAG-GJEHUIDRSA-N -1 0 711.617 6.363 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccccc5OC)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000150387080 571469740 /nfs/dbraw/zinc/46/97/40/571469740.db2.gz UPQOTHSFPURJNB-JTIIQOINSA-N -1 0 662.747 5.609 40 0 KKABRM CCc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C5C(=Cc6ccc(Cl)cc6Cl)CCC[C@H]5[C@H]4c4ccc(Cl)cc4Cl)c=3c2=O)cc1 ZINC000150387100 571469747 /nfs/dbraw/zinc/46/97/47/571469747.db2.gz JAZNSUPRIHNSCB-RBDOOCEZSA-N -1 0 710.449 7.979 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000150387078 571469767 /nfs/dbraw/zinc/46/97/67/571469767.db2.gz SSHXXUAFADCTCG-PZUNEJSGSA-N -1 0 626.298 5.427 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387116 571469769 /nfs/dbraw/zinc/46/97/69/571469769.db2.gz UULLKHIDTKCQAW-MIKFODBMSA-N -1 0 761.291 8.179 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3Cl)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1Cl ZINC000150387070 571469796 /nfs/dbraw/zinc/46/97/96/571469796.db2.gz NONBIUFIQJMASZ-YHIJFEJASA-N -1 0 772.345 8.112 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5cccc6ccccc65)c(=O)c2=4)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000150387135 571469836 /nfs/dbraw/zinc/46/98/36/571469836.db2.gz IAXJIJFJJRYXTH-ITJPMORISA-N -1 0 682.781 6.754 40 0 KKABRM Cc1cccc(C)c1-n1c(=O)c2[n-][nH]n(CC(=O)N3N=C4C(=Cc5ccc(Cl)cc5Cl)CCC[C@H]4[C@H]3c3ccc(Cl)cc3Cl)c=2c1=O ZINC000150387126 571469921 /nfs/dbraw/zinc/46/99/21/571469921.db2.gz RLIKATWJJBOXFR-LPLKQOGSSA-N -1 0 710.449 8.033 40 0 KKABRM COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000223441649 571477131 /nfs/dbraw/zinc/47/71/31/571477131.db2.gz NHNOVOCZXUHLOB-LOSJGSFVSA-N -1 0 520.010 5.875 40 0 KKABRM C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)cc2Cl)C1 ZINC000224146119 571485876 /nfs/dbraw/zinc/48/58/76/571485876.db2.gz PJYNVCHVILVMFO-SETNDBMNSA-N -1 0 621.590 8.006 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000150427955 571492002 /nfs/dbraw/zinc/49/20/02/571492002.db2.gz FNBVZXFDAYPWHQ-UHFFFAOYSA-N -1 0 634.761 5.879 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000150429761 571492925 /nfs/dbraw/zinc/49/29/25/571492925.db2.gz FYSJBKGYRSHNBP-AHNSQEAUSA-N -1 0 657.169 6.269 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150435003 571495123 /nfs/dbraw/zinc/49/51/23/571495123.db2.gz KLYXZWYPEVTHJT-UHFFFAOYSA-N -1 0 671.797 6.739 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc43)ccc2Cl)c1 ZINC000223529736 571495301 /nfs/dbraw/zinc/49/53/01/571495301.db2.gz WNJDHGUQUNPLLJ-UHFFFAOYSA-N -1 0 509.027 5.720 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)c1 ZINC000150436515 571496198 /nfs/dbraw/zinc/49/61/98/571496198.db2.gz IOHFGXAYSDKDFC-UHFFFAOYSA-N -1 0 634.961 6.265 40 0 KKABRM CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)cc1)c1ccccc1F ZINC000150454057 571503975 /nfs/dbraw/zinc/50/39/75/571503975.db2.gz JXNAWDZGDJMKBI-UHFFFAOYSA-N -1 0 632.739 5.845 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000150468797 571508467 /nfs/dbraw/zinc/50/84/67/571508467.db2.gz BSSMAABSZJOLLZ-LEMLSKPQSA-N -1 0 692.401 6.872 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000150606387 571522716 /nfs/dbraw/zinc/52/27/16/571522716.db2.gz NMASNDUTSFKQJV-OINPTKSXSA-N -1 0 657.169 6.269 40 0 KKABRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Br)c4[O-])c(=O)n31)c1ccccc1CC2 ZINC000161988000 571532119 /nfs/dbraw/zinc/53/21/19/571532119.db2.gz KNZDPUQHYZBHMX-YXDQGSNCSA-N -1 0 624.354 5.558 40 0 KKABRM O=c1/c(=C\c2cc(I)c([O-])c(I)c2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000163301801 571535100 /nfs/dbraw/zinc/53/51/00/571535100.db2.gz JIDVHEMHWBADKH-MGSPXPDISA-N -1 0 688.328 5.234 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000163616737 571537867 /nfs/dbraw/zinc/53/78/67/571537867.db2.gz OLIJAVUFGQTSCX-BAPRJRNISA-N -1 0 713.697 5.067 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000163755583 571542680 /nfs/dbraw/zinc/54/26/80/571542680.db2.gz FGZDMKDVBYFLDU-ITNPZBTBSA-N -1 0 675.601 5.961 40 0 KKABRM CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c2ccccc2O1 ZINC000224423208 571543075 /nfs/dbraw/zinc/54/30/75/571543075.db2.gz CZBXVDPZLOLRKO-XMMPIXPASA-N -1 0 527.086 6.570 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000164551871 571549844 /nfs/dbraw/zinc/54/98/44/571549844.db2.gz OABKNVGLJVAVPZ-BQKWAYIGSA-N -1 0 670.379 5.175 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000164835928 571551646 /nfs/dbraw/zinc/55/16/46/571551646.db2.gz VJIMGHWROFKSJP-JLHDDXNDSA-N -1 0 691.600 5.627 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000164851190 571552007 /nfs/dbraw/zinc/55/20/07/571552007.db2.gz XJZWFNCAQYBSNL-DFXMODJXSA-N -1 0 699.156 6.014 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000164851983 571552043 /nfs/dbraw/zinc/55/20/43/571552043.db2.gz UVOVEYRHUWOYNW-GOQPZEPVSA-N -1 0 646.721 5.221 40 0 KKABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1 ZINC000224506718 571562815 /nfs/dbraw/zinc/56/28/15/571562815.db2.gz SHXAJOAHEMYCDH-XZOQPEGZSA-N -1 0 519.424 5.510 40 0 KKABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224510393 571563548 /nfs/dbraw/zinc/56/35/48/571563548.db2.gz ITFLTHOMYVHBLA-DHIUTWEWSA-N -1 0 520.408 5.979 40 0 KKABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224510443 571563568 /nfs/dbraw/zinc/56/35/68/571563568.db2.gz ITFLTHOMYVHBLA-PKTZIBPZSA-N -1 0 520.408 5.979 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000198310849 571566963 /nfs/dbraw/zinc/56/69/63/571566963.db2.gz DDLJIYGXBWRXMR-UHFFFAOYSA-N -1 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O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224653006 571596096 /nfs/dbraw/zinc/59/60/96/571596096.db2.gz KEINXNGIGTVQCH-FQLXRVMXSA-N -1 0 568.054 7.663 40 0 KKABRM Cc1oc2c(c1-c1ccccc1)c(C)cc1oc(=O)c(CC(=O)NC[C@H]3CC[C@@H](C(=O)[O-])CC3)c(C)c21 ZINC000217470274 571601541 /nfs/dbraw/zinc/60/15/41/571601541.db2.gz NOFFKFLLEAPNIZ-XUTJKUGGSA-N -1 0 501.579 5.681 40 0 KKABRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000218533301 571603728 /nfs/dbraw/zinc/60/37/28/571603728.db2.gz LZZSZMJTHYOSLN-MANKGFASSA-N -1 0 711.048 5.638 40 0 KKABRM Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000224687355 571604262 /nfs/dbraw/zinc/60/42/62/571604262.db2.gz RNRKJUVTTPSZJQ-XZWHSSHBSA-N -1 0 582.081 7.971 40 0 KKABRM Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1 ZINC000224687397 571604266 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ZINC000408544471 572216015 /nfs/dbraw/zinc/21/60/15/572216015.db2.gz WHXDEMDTKAWIFR-OYKKKHCWSA-N -1 0 502.548 5.405 40 0 KKABRM O=C([O-])c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)c3ccccc32)o1 ZINC000408545271 572218376 /nfs/dbraw/zinc/21/83/76/572218376.db2.gz XFCBSFHYNBSRKV-JMIUGGIZSA-N -1 0 510.333 5.381 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 ZINC000408545665 572220092 /nfs/dbraw/zinc/22/00/92/572220092.db2.gz LYXJOXDWCJKILR-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2Cl)ccc1Cl ZINC000408545621 572220113 /nfs/dbraw/zinc/22/01/13/572220113.db2.gz LRZDUKABIXJDKH-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 ZINC000408545683 572220226 /nfs/dbraw/zinc/22/02/26/572220226.db2.gz MHRCEVIFBTUOFX-UHFFFAOYSA-N -1 0 549.674 5.466 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c1 ZINC000408545790 572220619 /nfs/dbraw/zinc/22/06/19/572220619.db2.gz OHRSEYMNOGRSFS-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408545699 572220685 /nfs/dbraw/zinc/22/06/85/572220685.db2.gz MQBFFUVSDQUCPK-UHFFFAOYSA-N -1 0 550.102 5.040 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)cc1 ZINC000408545937 572221576 /nfs/dbraw/zinc/22/15/76/572221576.db2.gz CBJAESBEMRRJRL-UHFFFAOYSA-N -1 0 658.507 7.175 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000408546807 572224170 /nfs/dbraw/zinc/22/41/70/572224170.db2.gz WEPDDHMJXUBJFU-UHFFFAOYSA-N -1 0 624.062 6.521 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)ccc2Cl)cc1 ZINC000408547759 572226796 /nfs/dbraw/zinc/22/67/96/572226796.db2.gz MJIOOOGWVVNIEF-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1C ZINC000408547811 572227275 /nfs/dbraw/zinc/22/72/75/572227275.db2.gz NGFCXSYMKTZYHZ-UHFFFAOYSA-N -1 0 576.140 5.575 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000408547909 572227404 /nfs/dbraw/zinc/22/74/04/572227404.db2.gz OMEAVKPCPANVPG-UHFFFAOYSA-N -1 0 624.955 6.809 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c(C)c1 ZINC000408548106 572227778 /nfs/dbraw/zinc/22/77/78/572227778.db2.gz PFIBFPYHHAXWCQ-UHFFFAOYSA-N -1 0 500.020 5.148 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1Cl ZINC000408548174 572228409 /nfs/dbraw/zinc/22/84/09/572228409.db2.gz QDUXVLHKVRFGFR-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)c1 ZINC000408548409 572228995 /nfs/dbraw/zinc/22/89/95/572228995.db2.gz QZIDZMMQTKRZOZ-UHFFFAOYSA-N -1 0 598.146 6.428 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c1 ZINC000408549045 572230726 /nfs/dbraw/zinc/23/07/26/572230726.db2.gz WCNCRSZPJDHBFP-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)c1 ZINC000408549042 572230864 /nfs/dbraw/zinc/23/08/64/572230864.db2.gz WBCLSRIQSDMEPZ-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408556876 572244288 /nfs/dbraw/zinc/24/42/88/572244288.db2.gz FDLIDCRXIUJPIU-UHFFFAOYSA-N -1 0 523.010 6.584 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408558658 572246010 /nfs/dbraw/zinc/24/60/10/572246010.db2.gz JXLHNZYMZRGOLW-UHFFFAOYSA-N -1 0 519.328 6.074 40 0 KKABRM COc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1cccc(C)c1 ZINC000408564714 572250829 /nfs/dbraw/zinc/25/08/29/572250829.db2.gz FDDYLKPOXRDQPQ-UHFFFAOYSA-N -1 0 566.654 5.964 40 0 KKABRM CCOc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408565039 572251491 /nfs/dbraw/zinc/25/14/91/572251491.db2.gz HHPDPBSLWPBNTQ-UHFFFAOYSA-N -1 0 573.473 6.059 40 0 KKABRM CC(=O)N(Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408568776 572255216 /nfs/dbraw/zinc/25/52/16/572255216.db2.gz UNJMGVFCCDKVAJ-UHFFFAOYSA-N -1 0 573.871 5.769 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248242544 572256881 /nfs/dbraw/zinc/25/68/81/572256881.db2.gz FOMWUXQSSCELBA-YQTVYILSSA-N -1 0 762.896 8.650 40 0 KKABRM COc1cc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)c(OC)cc1Cl ZINC000408589871 572267487 /nfs/dbraw/zinc/26/74/87/572267487.db2.gz FXYMRCHKRMOMNK-UHFFFAOYSA-N -1 0 545.828 5.726 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(I)o2)C(=O)[O-])o1 ZINC000408635246 572292321 /nfs/dbraw/zinc/29/23/21/572292321.db2.gz ZNBOUTAXUMVBGI-SDQBBNPISA-N -1 0 583.585 5.577 40 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ZINC000408614362 572277903 /nfs/dbraw/zinc/27/79/03/572277903.db2.gz BHGSMXZURXLWCZ-UHFFFAOYSA-N -1 0 512.031 5.328 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)cc1C ZINC000408625675 572283531 /nfs/dbraw/zinc/28/35/31/572283531.db2.gz VWNXKSOPENALRM-UHFFFAOYSA-N -1 0 505.039 6.277 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)ccc21 ZINC000408627366 572284359 /nfs/dbraw/zinc/28/43/59/572284359.db2.gz ZQQLVOHHGCUKBZ-UHFFFAOYSA-N -1 0 504.011 6.521 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1Cl ZINC000408627386 572284362 /nfs/dbraw/zinc/28/43/62/572284362.db2.gz ZVEDRKHHBILKMM-UHFFFAOYSA-N -1 0 539.440 6.586 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)C(=O)[O-])o2)c1 ZINC000408630694 572286440 /nfs/dbraw/zinc/28/64/40/572286440.db2.gz AHSSOKXPQVXRRC-FMCGGJTJSA-N -1 0 559.427 6.857 40 0 KKABRM CCn1c(S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630721 572286453 /nfs/dbraw/zinc/28/64/53/572286453.db2.gz ANNZHDBLXVPAJJ-QNGOZBTKSA-N -1 0 514.091 7.137 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])o1 ZINC000408630731 572286570 /nfs/dbraw/zinc/28/65/70/572286570.db2.gz AQPKKMXYSIRQDF-JJFYIABZSA-N -1 0 608.297 7.611 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630764 572286574 /nfs/dbraw/zinc/28/65/74/572286574.db2.gz AVNDOIMGRSXPNF-UCQKPKSFSA-N -1 0 618.912 7.325 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])n[nH]1 ZINC000408630821 572286576 /nfs/dbraw/zinc/28/65/76/572286576.db2.gz CXLCBCIWHUXNAR-YVNNLAQVSA-N -1 0 562.862 7.237 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccccc2Cl)C(=O)[O-])n[nH]1 ZINC000408630905 572286724 /nfs/dbraw/zinc/28/67/24/572286724.db2.gz DOVPJABUXMXMQL-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631089 572286920 /nfs/dbraw/zinc/28/69/20/572286920.db2.gz BWCLSJIMWPFGQK-UWVJOHFNSA-N -1 0 505.980 5.156 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631056 572286976 /nfs/dbraw/zinc/28/69/76/572286976.db2.gz BSLWPMLLEIJYDE-JAIQZWGSSA-N -1 0 518.378 6.274 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631199 572287132 /nfs/dbraw/zinc/28/71/32/572287132.db2.gz FZQRTCXHRIZWQC-UUYOSTAYSA-N -1 0 602.894 6.702 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631157 572287142 /nfs/dbraw/zinc/28/71/42/572287142.db2.gz CKCJLGCYBNEVOG-UCQKPKSFSA-N -1 0 560.890 7.722 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631270 572287259 /nfs/dbraw/zinc/28/72/59/572287259.db2.gz CVVPUBIDXNHQOO-QFEZKATASA-N -1 0 610.917 7.690 40 0 KKABRM COc1ccc2[nH]c(-c3ccccc3)c(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])c2c1 ZINC000408631317 572287408 /nfs/dbraw/zinc/28/74/08/572287408.db2.gz HLHLZVAUWOHQLE-UCQKPKSFSA-N -1 0 533.009 6.508 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631358 572287429 /nfs/dbraw/zinc/28/74/29/572287429.db2.gz DLENUPYTSXZCNY-UYRXBGFRSA-N -1 0 518.447 7.234 40 0 KKABRM CCn1c(S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631498 572287621 /nfs/dbraw/zinc/28/76/21/572287621.db2.gz FGHBCAOKWIXGON-QRVIBDJDSA-N -1 0 505.600 5.003 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C(=O)[O-])o2)c1 ZINC000408631582 572287681 /nfs/dbraw/zinc/28/76/81/572287681.db2.gz FTGGWBVQQGSMPM-MTJSOVHGSA-N -1 0 543.395 6.303 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2[nH]1 ZINC000408631648 572287864 /nfs/dbraw/zinc/28/78/64/572287864.db2.gz AFZXCWKZIGNPEG-NHDPSOOVSA-N -1 0 505.810 7.320 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OC)c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631764 572287966 /nfs/dbraw/zinc/28/79/66/572287966.db2.gz GFYRQOYHFPXVAU-LSCVHKIXSA-N -1 0 693.301 5.418 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])n[nH]1 ZINC000408631876 572288133 /nfs/dbraw/zinc/28/81/33/572288133.db2.gz MSPKQCLOKRXBSD-OQLLNIDSSA-N -1 0 513.211 5.760 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631886 572288177 /nfs/dbraw/zinc/28/81/77/572288177.db2.gz MVVUMAFKRIESGX-MYYYXRDXSA-N -1 0 531.037 6.663 40 0 KKABRM CCOC(=O)COc1c(I)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OC ZINC000408632078 572288302 /nfs/dbraw/zinc/28/83/02/572288302.db2.gz DDKNVOCAVWSXNM-YVLHZVERSA-N -1 0 616.817 5.163 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631972 572288311 /nfs/dbraw/zinc/28/83/11/572288311.db2.gz BWPRJRWDACVMFQ-IMRQLAEWSA-N -1 0 542.060 7.568 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408632180 572288441 /nfs/dbraw/zinc/28/84/41/572288441.db2.gz HUUSHECPNHXLOO-GRSHGNNSSA-N -1 0 522.797 6.918 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408632238 572288604 /nfs/dbraw/zinc/28/86/04/572288604.db2.gz PEMWWTHBXCQFLA-OYKKKHCWSA-N -1 0 538.025 6.329 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(OCc4ccc(Br)cc4)ccc4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408632255 572288612 /nfs/dbraw/zinc/28/86/12/572288612.db2.gz IEYRUZZVWRGDCT-YUMHPJSZSA-N -1 0 618.509 7.201 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632221 572288625 /nfs/dbraw/zinc/28/86/25/572288625.db2.gz IALSZDRSRFEHRA-UCQKPKSFSA-N -1 0 560.890 7.722 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632330 572288711 /nfs/dbraw/zinc/28/87/11/572288711.db2.gz DKWIPYIJLAIEIP-QRVIBDJDSA-N -1 0 560.890 7.722 40 0 KKABRM Cc1nnc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])o1 ZINC000408632474 572288791 /nfs/dbraw/zinc/28/87/91/572288791.db2.gz QKKLDZMWQRNHPR-APSNUPSMSA-N -1 0 638.196 5.523 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)[O-])o1 ZINC000408632498 572288853 /nfs/dbraw/zinc/28/88/53/572288853.db2.gz JFYRIUIETCCSTC-PXNMLYILSA-N -1 0 527.780 5.396 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632471 572288891 /nfs/dbraw/zinc/28/88/91/572288891.db2.gz JBXDLUVHTXQURR-QFEZKATASA-N -1 0 586.497 7.086 40 0 KKABRM O=C([O-])/C(=C/c1cc(Br)c(I)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632665 572289092 /nfs/dbraw/zinc/28/90/92/572289092.db2.gz GPNIRBBRXGGMFZ-WDZFZDKYSA-N -1 0 553.559 5.568 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408632764 572289309 /nfs/dbraw/zinc/28/93/09/572289309.db2.gz KGOZICVTSWFEER-JJFYIABZSA-N -1 0 638.323 7.620 40 0 KKABRM COc1ccc(COc2ccc(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])cc2)cc1 ZINC000408632854 572289448 /nfs/dbraw/zinc/28/94/48/572289448.db2.gz UGWZSSJQTFMREJ-QRVIBDJDSA-N -1 0 523.998 5.939 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C(=O)[O-])o2)c1 ZINC000408633029 572289694 /nfs/dbraw/zinc/28/96/94/572289694.db2.gz LDBZTTCFCGLEMI-QRVIBDJDSA-N -1 0 524.982 6.204 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OC)c(I)c2)C(=O)[O-])o1 ZINC000408633116 572289805 /nfs/dbraw/zinc/28/98/05/572289805.db2.gz LPPLGXPGWJYXQR-CHHVJCJISA-N -1 0 670.650 5.834 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])n[nH]1 ZINC000408633369 572290065 /nfs/dbraw/zinc/29/00/65/572290065.db2.gz XZIMHNJKIPSGKN-WQRHYEAKSA-N -1 0 564.870 6.858 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408633447 572290068 /nfs/dbraw/zinc/29/00/68/572290068.db2.gz YLWXZSHPNICUNG-UUYOSTAYSA-N -1 0 528.417 6.584 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633469 572290200 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CCOc1ccc(Cl)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c(CC(C)C)c1 ZINC000257258942 572311906 /nfs/dbraw/zinc/31/19/06/572311906.db2.gz KWENWLVQZKJBSI-UHFFFAOYSA-N -1 0 550.902 6.485 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@@H](Cc3cccc(Cl)c3)[C@@H](C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)C[C@@H]21 ZINC000257260250 572312022 /nfs/dbraw/zinc/31/20/22/572312022.db2.gz LBZRVZMDUXVPSU-NLJWQWLVSA-N -1 0 639.395 6.737 40 0 KKABRM C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc1OC2(C)C ZINC000257263308 572312366 /nfs/dbraw/zinc/31/23/66/572312366.db2.gz LPGJALBLXLDZIT-RTFHYFGRSA-N -1 0 556.080 6.065 40 0 KKABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2[C@H](O[C@H]1CCc1ccccc1)c1cc(Cl)ccc1OC2(C)C ZINC000257265214 572312457 /nfs/dbraw/zinc/31/24/57/572312457.db2.gz LXTXHBHZVXPNJY-GIQFDAKRSA-N -1 0 588.553 6.673 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000257269093 572312889 /nfs/dbraw/zinc/31/28/89/572312889.db2.gz 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/nfs/dbraw/zinc/31/37/94/572313794.db2.gz OFOPXMSQZBGEJJ-UHFFFAOYSA-N -1 0 554.983 5.366 40 0 KKABRM CC[C@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 ZINC000257281214 572313952 /nfs/dbraw/zinc/31/39/52/572313952.db2.gz OODKOVSITRIPEM-QHCPKHFHSA-N -1 0 508.977 5.987 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)c2)cc1 ZINC000408669523 572314057 /nfs/dbraw/zinc/31/40/57/572314057.db2.gz HLNVKEFEVDBRNF-QTWQPIHQSA-N -1 0 672.329 6.047 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)c2)cc1 ZINC000408669526 572314079 /nfs/dbraw/zinc/31/40/79/572314079.db2.gz HLNVKEFEVDBRNF-SPQKWELWSA-N -1 0 672.329 6.047 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000257287635 572314626 /nfs/dbraw/zinc/31/46/26/572314626.db2.gz PQVPZPCXXGFGKI-PMERELPUSA-N -1 0 506.042 6.056 40 0 KKABRM O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1 ZINC000408670974 572315100 /nfs/dbraw/zinc/31/51/00/572315100.db2.gz YQEUYVZBWBJSKT-LXNDPQCUSA-N -1 0 577.464 5.477 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2cccc(F)c2F)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257293867 572315306 /nfs/dbraw/zinc/31/53/06/572315306.db2.gz QRNJZBOYPAVFHA-HHHXNRCGSA-N -1 0 533.930 5.429 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2cccc(C(F)(F)F)c2)cc2c1O[C@](C)(Cc1ccccc1F)C2 ZINC000257295539 572315383 /nfs/dbraw/zinc/31/53/83/572315383.db2.gz QYTIXHSEXTUUQL-HHHXNRCGSA-N -1 0 531.502 5.516 40 0 KKABRM COc1ccc(CCN(CC(=O)[O-])C(=O)CCc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000257296366 572315503 /nfs/dbraw/zinc/31/55/03/572315503.db2.gz RCNBMJPVPYDJBM-PMERELPUSA-N -1 0 522.041 5.373 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)cc2)cc1 ZINC000408671761 572315704 /nfs/dbraw/zinc/31/57/04/572315704.db2.gz LDBOBFCNYGBXMO-XKOGGIFOSA-N -1 0 593.433 5.540 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257299677 572315720 /nfs/dbraw/zinc/31/57/20/572315720.db2.gz RRBFDYOKSJIFFJ-HSZRJFAPSA-N -1 0 557.068 5.027 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4(Br)c4ccccc43)c2)cc1 ZINC000408672136 572315895 /nfs/dbraw/zinc/31/58/95/572315895.db2.gz LVXXNLORSXUVMD-UTYVSNCBSA-N -1 0 593.433 5.540 40 0 KKABRM O=C([O-])c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)C3(Br)c5ccccc5C4(Br)c4ccccc43)cc2)cc1 ZINC000408672964 572316374 /nfs/dbraw/zinc/31/63/74/572316374.db2.gz PRFXAAYPSLIYSB-SPQKWELWSA-N -1 0 672.329 6.047 40 0 KKABRM COc1cc(Br)cc(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1OCC(=O)[O-] ZINC000257305959 572316491 /nfs/dbraw/zinc/31/64/91/572316491.db2.gz SSGCXVKDDPAXNB-UHFFFAOYSA-N -1 0 525.374 5.833 40 0 KKABRM O=C([O-])c1ccc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1 ZINC000257310116 572316869 /nfs/dbraw/zinc/31/68/69/572316869.db2.gz UDTIFYCFEKILFR-HSZRJFAPSA-N -1 0 501.366 5.408 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(F)cc2Cl)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257313119 572317119 /nfs/dbraw/zinc/31/71/19/572317119.db2.gz URCUTZHACXCHSB-HHHXNRCGSA-N -1 0 550.385 5.944 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000257313980 572317237 /nfs/dbraw/zinc/31/72/37/572317237.db2.gz UUXQNPYWDMXMNH-PMERELPUSA-N -1 0 539.594 6.421 40 0 KKABRM C[C@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)[O-])Cc3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000257314269 572317277 /nfs/dbraw/zinc/31/72/77/572317277.db2.gz UWCYMZBMGKTWOM-NDEPHWFRSA-N -1 0 530.423 6.115 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4ccc(F)c(Cl)c4)ccc3O2)cc1 ZINC000257317872 572317493 /nfs/dbraw/zinc/31/74/93/572317493.db2.gz VLNYEPXREBQEIZ-WJOKGBTCSA-N -1 0 538.059 6.585 40 0 KKABRM CCOc1ccc(C)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c(CC(C)C)c1 ZINC000257319033 572317728 /nfs/dbraw/zinc/31/77/28/572317728.db2.gz VQKGQMHGHCKSGT-UHFFFAOYSA-N -1 0 530.484 6.140 40 0 KKABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)CCc1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 ZINC000257320200 572317826 /nfs/dbraw/zinc/31/78/26/572317826.db2.gz VVSXARAMMCTNEW-PMERELPUSA-N -1 0 506.042 5.673 40 0 KKABRM CC(C)=CCC[C@]1(C)Oc2c(OCC(=O)[O-])cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 ZINC000257322190 572318089 /nfs/dbraw/zinc/31/80/89/572318089.db2.gz WEYJLJVQJZXFJU-HQQGYVGFSA-N -1 0 529.674 6.142 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2O1 ZINC000257326969 572318450 /nfs/dbraw/zinc/31/84/50/572318450.db2.gz WZHPNOLFPBMODI-LJAQVGFWSA-N -1 0 510.005 5.504 40 0 KKABRM CCOc1ccc(C)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)c(CCc2ccccc2)c1 ZINC000257326044 572318463 /nfs/dbraw/zinc/31/84/63/572318463.db2.gz WVNVWYDSMNWDHC-UHFFFAOYSA-N -1 0 578.528 6.727 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(Cl)c(Cl)c2)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257329386 572318776 /nfs/dbraw/zinc/31/87/76/572318776.db2.gz XJUJIZZILATQMR-HHHXNRCGSA-N -1 0 566.840 6.458 40 0 KKABRM C[C@@]1(NC(=O)CCO)C[C@H](c2cccc(-c3ccccc3)c2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257330453 572318874 /nfs/dbraw/zinc/31/88/74/572318874.db2.gz XOMZEXQIPXPIST-FVVBACEJSA-N -1 0 524.013 5.321 40 0 KKABRM CCc1ccc2c(c1)[C@H]1O[C@@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(F)(F)F)CC[C@@H]1C(C)(C)O2 ZINC000257334661 572319276 /nfs/dbraw/zinc/31/92/76/572319276.db2.gz YGWNCZBGVUEZEN-BVZALQNUSA-N -1 0 511.562 5.170 40 0 KKABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3c(F)cccc3Cl)C[C@H]21 ZINC000257335730 572319430 /nfs/dbraw/zinc/31/94/30/572319430.db2.gz YLOMXAFRYVJTII-QVKLTZRHSA-N -1 0 501.982 5.177 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4ccc(Br)cc4F)ccc3O2)cc1 ZINC000257338194 572319597 /nfs/dbraw/zinc/31/95/97/572319597.db2.gz YWJRNTJMJKWFSS-PMERELPUSA-N -1 0 568.483 6.304 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257340209 572319843 /nfs/dbraw/zinc/31/98/43/572319843.db2.gz ZFBTUZIBZHRNHW-NDEPHWFRSA-N -1 0 513.968 5.253 40 0 KKABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)[C@@H]2O[C@H](Cc4ccc(F)cc4)CC[C@H]2C(C)(C)O3)cc1 ZINC000257341195 572319886 /nfs/dbraw/zinc/31/98/86/572319886.db2.gz ZJGSUXNJWZUQAP-HWUUJZMBSA-N -1 0 565.707 6.492 40 0 KKABRM COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000070701106 1069682204 /nfs/dbraw/zinc/68/22/04/1069682204.db2.gz QEJFEIOBCOMMKR-QUSHVPDCSA-N -1 0 609.720 5.041 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccc(O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000095618793 1069686413 /nfs/dbraw/zinc/68/64/13/1069686413.db2.gz SOZOATLLFFVAPM-RRPNLBNLSA-N -1 0 574.649 6.019 40 0 world KKABRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc(Cl)cc3)c3c4n2cc(-c2ccc(Cl)cc2)n4CCCC3)cc1 ZINC000098048979 1069694182 /nfs/dbraw/zinc/69/41/82/1069694182.db2.gz XJNPIGALRFOGJN-UHFFFAOYSA-N -1 0 578.521 7.145 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3Cl)NC(=O)c3ccco3)cc2)n1 ZINC000106966422 1069716151 /nfs/dbraw/zinc/71/61/51/1069716151.db2.gz YHSFWQDVEXDHGD-XKZIYDEJSA-N -1 0 586.457 5.204 40 0 KKABRM Cc1cccc(CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c1 ZINC000408750556 1069737007 /nfs/dbraw/zinc/73/70/07/1069737007.db2.gz OSMJMLZICFEKKW-UHFFFAOYSA-N -1 0 750.126 8.898 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408783330 1069909241 /nfs/dbraw/zinc/90/92/41/1069909241.db2.gz NKJVOKIWVSLJFG-GCPBHNERSA-N -1 0 712.347 6.335 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000408828258 1070009244 /nfs/dbraw/zinc/00/92/44/1070009244.db2.gz JHZBMERBCLZEFD-PRLWALMFSA-N -1 0 630.509 6.139 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000408830806 1070018429 /nfs/dbraw/zinc/01/84/29/1070018429.db2.gz SWSJSTRYLHGRIM-USDTVRPUSA-N -1 0 619.139 6.314 40 0 KKABRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1 ZINC000408832463 1070023833 /nfs/dbraw/zinc/02/38/33/1070023833.db2.gz WWJMZUUWHYIMFS-USDTVRPUSA-N -1 0 610.091 5.794 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408837615 1070030269 /nfs/dbraw/zinc/03/02/69/1070030269.db2.gz JWRUJLFSUHPGIN-ISZRBDKASA-N -1 0 666.155 5.813 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408841035 1070043911 /nfs/dbraw/zinc/04/39/11/1070043911.db2.gz IKNDZGXQALRWIX-KDNBERQASA-N -1 0 738.600 5.136 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000408863388 1070079719 /nfs/dbraw/zinc/07/97/19/1070079719.db2.gz MJJYVNKCZHGEEG-JEBSQDRDSA-N -1 0 727.235 6.680 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408861674 1070077883 /nfs/dbraw/zinc/07/78/83/1070077883.db2.gz FJQYGMGTTLICLH-CCLVUABDSA-N -1 0 753.151 6.442 40 0 KKABRM COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1 ZINC000408864330 1070081137 /nfs/dbraw/zinc/08/11/37/1070081137.db2.gz YRBUTXFYKGJODT-KEPJHFNWSA-N -1 0 677.573 5.235 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408872672 1070097735 /nfs/dbraw/zinc/09/77/35/1070097735.db2.gz NXRPELLPVKPTIJ-JJFYIABZSA-N -1 0 620.989 6.320 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)sc2=N1 ZINC000408885354 1070120950 /nfs/dbraw/zinc/12/09/50/1070120950.db2.gz YRUGTKNHLVFTBI-PRLWALMFSA-N -1 0 637.110 5.207 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408880976 1070123487 /nfs/dbraw/zinc/12/34/87/1070123487.db2.gz KYCPQQITBACBRH-UUYOSTAYSA-N -1 0 588.863 6.625 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000408882598 1070126809 /nfs/dbraw/zinc/12/68/09/1070126809.db2.gz RNVJAQPOFVLUFX-FUFNRSNVSA-N -1 0 637.110 5.207 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C(=O)[O-])cc4)c(=O)n32)cc1 ZINC000408920163 1070225207 /nfs/dbraw/zinc/22/52/07/1070225207.db2.gz HWKDBRRCKSOIEM-USDTVRPUSA-N -1 0 614.745 5.186 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(c5ccccc5OC)CC4)cc3)cc2)c1 ZINC000408921767 1070229667 /nfs/dbraw/zinc/22/96/67/1070229667.db2.gz WXAXKSPTRRASQU-UHFFFAOYSA-N -1 0 616.740 5.088 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000408923327 1070240809 /nfs/dbraw/zinc/24/08/09/1070240809.db2.gz PHNNICSPVDGDKA-LYFUXTGPSA-N -1 0 593.952 5.030 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n21 ZINC000408933317 1070265173 /nfs/dbraw/zinc/26/51/73/1070265173.db2.gz ANLNWKPWQZBGFM-HUHAETNCSA-N -1 0 656.780 5.079 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408940066 1070284950 /nfs/dbraw/zinc/28/49/50/1070284950.db2.gz NVUFQMXWEGUIDK-FQKMCRJQSA-N -1 0 607.084 5.197 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000408991539 1070358454 /nfs/dbraw/zinc/35/84/54/1070358454.db2.gz YGYSUOACPJNOTP-UHFFFAOYSA-N -1 0 512.012 5.939 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1 ZINC000409001385 1070376917 /nfs/dbraw/zinc/37/69/17/1070376917.db2.gz ICJYUXGTFKDNBR-XMMPIXPASA-N -1 0 732.312 6.977 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409001858 1070377594 /nfs/dbraw/zinc/37/75/94/1070377594.db2.gz XADVDZYMMPYNFW-FUFNRSNVSA-N -1 0 570.667 5.188 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409002180 1070378537 /nfs/dbraw/zinc/37/85/37/1070378537.db2.gz YRAZJPPLBDYXAF-WDONWYDGSA-N -1 0 670.379 5.175 40 0 KKABRM C[C@@H](NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000409004033 1070386149 /nfs/dbraw/zinc/38/61/49/1070386149.db2.gz WIAUSNWFTQGEFA-ZHRRBRCNSA-N -1 0 670.285 5.316 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409016129 1070396003 /nfs/dbraw/zinc/39/60/03/1070396003.db2.gz CKNRHCPSDXNDMT-VCHYOVAHSA-N -1 0 506.374 5.180 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409013857 1070393674 /nfs/dbraw/zinc/39/36/74/1070393674.db2.gz NUXQHQPEKMRUKT-YZSQISJMSA-N -1 0 666.550 5.120 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409036275 1070437035 /nfs/dbraw/zinc/43/70/35/1070437035.db2.gz VICRYOCXHRXVOW-OKMHPQNISA-N -1 0 768.626 5.476 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5cccc(C(=O)[O-])c5C)o4)c(=O)n32)cc1 ZINC000409078272 1070513522 /nfs/dbraw/zinc/51/35/22/1070513522.db2.gz BLBGWSWWELWJRE-JLHDDXNDSA-N -1 0 605.672 5.149 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409167816 1070585744 /nfs/dbraw/zinc/58/57/44/1070585744.db2.gz NOSZDBAQCZHHOP-RGVLZGJSSA-N -1 0 513.333 5.377 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)c1cc(Cl)ccc1Cl ZINC000409178961 1070594698 /nfs/dbraw/zinc/59/46/98/1070594698.db2.gz LIKYSDKULAQIMN-UHFFFAOYSA-N -1 0 507.420 5.748 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409214934 1070638896 /nfs/dbraw/zinc/63/88/96/1070638896.db2.gz YPNYWLZKESPHCY-WSDLNYQXSA-N -1 0 544.412 6.910 40 0 KKABRM CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c(Br)c1[O-] ZINC000409255803 1070674657 /nfs/dbraw/zinc/67/46/57/1070674657.db2.gz IXAHXBZAARUMQD-UHFFFAOYSA-N -1 0 500.212 5.572 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409384179 1070901095 /nfs/dbraw/zinc/90/10/95/1070901095.db2.gz BSNAHADWWHEHMS-VQTJNVASSA-N -1 0 615.647 5.884 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)[O-])c(C)c1 ZINC000409377062 1070903771 /nfs/dbraw/zinc/90/37/71/1070903771.db2.gz FWWPOFKNQWQWAU-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2Br)cc1 ZINC000409386862 1070909154 /nfs/dbraw/zinc/90/91/54/1070909154.db2.gz NZWZIYGULUSOGW-QFEZKATASA-N -1 0 607.482 5.348 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c(C)c1 ZINC000409389424 1070912008 /nfs/dbraw/zinc/91/20/08/1070912008.db2.gz YVLOEMJZNPYONP-FCHUYYIVSA-N -1 0 597.464 5.815 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000409411621 1070921575 /nfs/dbraw/zinc/92/15/75/1070921575.db2.gz YBCFUZNVOGDUOC-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2Cl)c(C)c1 ZINC000409411954 1070922263 /nfs/dbraw/zinc/92/22/63/1070922263.db2.gz OFWRYVLCHXNRTQ-UHFFFAOYSA-N -1 0 512.031 5.246 40 0 KKABRM CC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)[O-])cc3)cc2)C1 ZINC000585091741 1070983028 /nfs/dbraw/zinc/98/30/28/1070983028.db2.gz HUDWERGBSYGPNJ-UHFFFAOYSA-N -1 0 516.594 5.226 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](CCc3ccccc3)[C@H](C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)C[C@H]21 ZINC000585263244 1070986904 /nfs/dbraw/zinc/98/69/04/1070986904.db2.gz RMJITSZQYODJNK-LCQQBMRFSA-N -1 0 582.524 6.973 40 0 KKABRM Cn1nc(C(F)F)c(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)[O-])cc2)c1Oc1cccc(C(F)(F)F)c1 ZINC000585091720 1070983262 /nfs/dbraw/zinc/98/32/62/1070983262.db2.gz DTQVBHWISJKJRW-UHFFFAOYSA-N -1 0 559.491 6.710 40 0 KKABRM CC(C)CCC[C@]1(C)Oc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)C[C@H](C(=O)[O-])C3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263314 1070987034 /nfs/dbraw/zinc/98/70/34/1070987034.db2.gz WXHAOIRIZZKXSX-QAIAOXLZSA-N -1 0 606.760 6.316 40 0 KKABRM CC(C)N(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)OC(C)(C)C ZINC000213681465 1070985130 /nfs/dbraw/zinc/98/51/30/1070985130.db2.gz LUGFCMICCJNLBC-RUZDIDTESA-N -1 0 510.631 5.794 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H](C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3)[C@@H](CCc3ccc(Cl)cc3)O[C@@H]21 ZINC000585263528 1070986342 /nfs/dbraw/zinc/98/63/42/1070986342.db2.gz QOFSYYKESBTOHG-PIGLOVQCSA-N -1 0 638.632 8.271 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)NCc3ccc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4)cc3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263165 1070987701 /nfs/dbraw/zinc/98/77/01/1070987701.db2.gz BOHWRXDSFQAWSD-GEECPVHJSA-N -1 0 659.223 7.751 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585266329 1070988940 /nfs/dbraw/zinc/98/89/40/1070988940.db2.gz OSLQLALBPOUZKM-AREMUKBSSA-N -1 0 528.830 5.766 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(C)cc(C)c2OCC(=O)[O-])cc1-c1cccc(OC)c1OC ZINC000585264761 1070993141 /nfs/dbraw/zinc/99/31/41/1070993141.db2.gz LLZKRKOUWRIFKL-UHFFFAOYSA-N -1 0 502.567 5.371 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585266371 1070989703 /nfs/dbraw/zinc/98/97/03/1070989703.db2.gz USCORPRIMDNXEL-SANMLTNESA-N -1 0 517.931 6.022 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000585266296 1070989853 /nfs/dbraw/zinc/98/98/53/1070989853.db2.gz IFUBHLKRUZCELH-SSEXGKCCSA-N -1 0 506.042 6.346 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Br)c4)ccc3O2)cc1 ZINC000585266400 1070990504 /nfs/dbraw/zinc/99/05/04/1070990504.db2.gz ABYZAGWTFTVKTM-WJOKGBTCSA-N -1 0 564.520 6.800 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585266417 1070991076 /nfs/dbraw/zinc/99/10/76/1070991076.db2.gz ARWPEURRVRWWAX-HKBQPEDESA-N -1 0 564.520 6.800 40 0 KKABRM CC(C)CCC[C@]1(C)Oc2cc(CCC(=O)[N-]S(=O)(=O)c3ccccc3Cl)ccc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585266425 1070991081 /nfs/dbraw/zinc/99/10/81/1070991081.db2.gz BDVAFLLVJZLQML-IKRGANTMSA-N -1 0 548.145 6.611 40 0 KKABRM O=C([O-])CN(Cc1ccccc1Cl)C(=O)c1cnc(N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585266439 1070991870 /nfs/dbraw/zinc/99/18/70/1070991870.db2.gz BSHNYFGMILGPNK-GDLZYMKVSA-N -1 0 632.548 5.903 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C(F)(F)F)cc3)ccc2O1 ZINC000585266279 1070992433 /nfs/dbraw/zinc/99/24/33/1070992433.db2.gz FPANTKREYDDHSX-AREMUKBSSA-N -1 0 517.931 6.022 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(F)c(Cl)c2)O3)cc1 ZINC000585266265 1070992576 /nfs/dbraw/zinc/99/25/76/1070992576.db2.gz BBUYDUYEDDWKQE-SSEXGKCCSA-N -1 0 524.032 6.440 40 0 KKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1cccc(Br)c1 ZINC000585266220 1070992587 /nfs/dbraw/zinc/99/25/87/1070992587.db2.gz YCHLWINQGRMUAF-OAQYLSRUSA-N -1 0 531.248 5.827 40 0 KKABRM COc1cccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000585265754 1070994956 /nfs/dbraw/zinc/99/49/56/1070994956.db2.gz SVOZMBOPEJGSLK-UHFFFAOYSA-N -1 0 605.160 5.502 40 0 KKABRM CCC(C)(C)c1ccc(OCc2nc(-c3ccc(OC)cc3OCc3ccccc3)ccc2C(=O)[O-])cc1 ZINC000585265759 1070994972 /nfs/dbraw/zinc/99/49/72/1070994972.db2.gz QWCJZECYKFAMTM-UHFFFAOYSA-N -1 0 511.618 7.301 40 0 KKABRM COc1ccccc1-c1cc(-c2cc(OCc3ccccc3)ccc2OCC(=O)[O-])nn1Cc1ccccc1 ZINC000585265179 1070997681 /nfs/dbraw/zinc/99/76/81/1070997681.db2.gz XXIWJOYHGCVOJD-UHFFFAOYSA-N -1 0 520.585 6.316 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)c(COc2ccc(Cl)cc2)n1 ZINC000585265962 1070998811 /nfs/dbraw/zinc/99/88/11/1070998811.db2.gz ZWIKNWOYQLFYAC-UHFFFAOYSA-N -1 0 571.486 5.160 40 0 KKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1OCc1ccc(Cl)cc1 ZINC000585266897 1070999575 /nfs/dbraw/zinc/99/95/75/1070999575.db2.gz UOAMMFBMAWUPFB-HHHXNRCGSA-N -1 0 548.470 7.187 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])Cc1cccc(Br)c1 ZINC000585266916 1070999738 /nfs/dbraw/zinc/99/97/38/1070999738.db2.gz VONLSVPDSSMLFH-PMERELPUSA-N -1 0 648.001 7.055 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)ccc2O1 ZINC000585266761 1071000382 /nfs/dbraw/zinc/00/03/82/1071000382.db2.gz GYYHIDJJJLOOKB-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266852 1071000640 /nfs/dbraw/zinc/00/06/40/1071000640.db2.gz SAMLXPKCNWMPED-SANMLTNESA-N -1 0 528.830 5.766 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(CCc3ccc(Cl)cc3)n2)CC1 ZINC000585266046 1071000807 /nfs/dbraw/zinc/00/08/07/1071000807.db2.gz AHNCCOULKTWJJS-UHFFFAOYSA-N -1 0 599.131 5.768 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(C(C)(C)C)cc2)O3)cc1 ZINC000585266451 1071002113 /nfs/dbraw/zinc/00/21/13/1071002113.db2.gz CBTHPCIGOWLYEF-DHUJRADRSA-N -1 0 541.732 7.335 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)[O-])CC2CCCCC2)c(CCc2ccc(C(C)(C)C)cc2)n1 ZINC000585266693 1071002213 /nfs/dbraw/zinc/00/22/13/1071002213.db2.gz GEJVKONQMCDAKD-UHFFFAOYSA-N -1 0 570.778 6.345 40 0 KKABRM C[C@@]1(Cc2ccc(Br)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccccc3)ccc2O1 ZINC000585266483 1071002564 /nfs/dbraw/zinc/00/25/64/1071002564.db2.gz DBOQLSPCTLNHAY-HHHXNRCGSA-N -1 0 508.412 5.503 40 0 KKABRM CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)N(CC(=O)[O-])Cc2ccccc2Cl)c(CCc2ccccc2)n1 ZINC000585266476 1071002602 /nfs/dbraw/zinc/00/26/02/1071002602.db2.gz DANLSGLLRJLCCT-UHFFFAOYSA-N -1 0 563.485 5.932 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])Cc1ccccc1Cl ZINC000585266481 1071002640 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KKABRM O=C([O-])CN(CCOc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 ZINC000585268092 1071015974 /nfs/dbraw/zinc/01/59/74/1071015974.db2.gz VRTAKNZEEKBSPS-UHFFFAOYSA-N -1 0 556.707 5.589 40 0 KKABRM CC(C)(C)c1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CCC(=O)[O-])CCc2ccccc2)cc1 ZINC000585268104 1071016170 /nfs/dbraw/zinc/01/61/70/1071016170.db2.gz VWOGKVSHBGOGGI-UHFFFAOYSA-N -1 0 632.849 7.178 40 0 KKABRM COc1cccc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)N(CC(=O)[O-])CC2CCCCC2)c1 ZINC000585268131 1071016260 /nfs/dbraw/zinc/01/62/60/1071016260.db2.gz WJLIEHSJUFHIPJ-UHFFFAOYSA-N -1 0 544.696 5.056 40 0 KKABRM O=C([O-])CN(Cc1cccc(Br)c1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585268198 1071016714 /nfs/dbraw/zinc/01/67/14/1071016714.db2.gz XDMYOPCWJQYVFT-UHFFFAOYSA-N -1 0 633.631 6.938 40 0 KKABRM O=C([N-]S(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1cc2c(cccc2Cl)n1CCCc1ccccc1 ZINC000585270748 1071017790 /nfs/dbraw/zinc/01/77/90/1071017790.db2.gz AKNYBELMUXOARJ-UHFFFAOYSA-N -1 0 594.133 5.788 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CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000110708392 1071243392 /nfs/dbraw/zinc/24/33/92/1071243392.db2.gz ASNOHRBDNJVLRR-ZNDLMVGJSA-N -1 0 527.708 6.852 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C2=O)cc1OCC ZINC000110708770 1071243966 /nfs/dbraw/zinc/24/39/66/1071243966.db2.gz DIZLDFCKWGEAMY-LUZATVHTSA-N -1 0 521.745 6.914 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1OCC ZINC000110708754 1071244121 /nfs/dbraw/zinc/24/41/21/1071244121.db2.gz UDVCUWHLTZLZBS-HXDCQEJISA-N -1 0 521.745 7.058 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCC(N)=O)C(=O)[O-])C2=O)cc1OCC ZINC000110708827 1071244512 /nfs/dbraw/zinc/24/45/12/1071244512.db2.gz RUOMYQRXMAAJIS-XNRJHPMHSA-N -1 0 536.716 5.133 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n21 ZINC000408943237 1071294733 /nfs/dbraw/zinc/29/47/33/1071294733.db2.gz FJWCVXLVPAIEFN-ZFWDJNJRSA-N -1 0 671.953 5.570 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1OCC ZINC000408940483 1071317292 /nfs/dbraw/zinc/31/72/92/1071317292.db2.gz UTOKYVPJVJRHMQ-MKTOWPBFSA-N -1 0 728.017 5.509 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408940061 1071318291 /nfs/dbraw/zinc/31/82/91/1071318291.db2.gz NVUFQMXWEGUIDK-CRCYZHLCSA-N -1 0 607.084 5.197 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408938370 1071332369 /nfs/dbraw/zinc/33/23/69/1071332369.db2.gz LPQXOAPXKNMJEM-SAGCDJCOSA-N -1 0 656.757 5.261 40 0 KKABRM Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408681698 1071373118 /nfs/dbraw/zinc/37/31/18/1071373118.db2.gz IGLYDFYPPOZPBK-QFIPXVFZSA-N -1 0 530.256 6.907 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408693502 1071391073 /nfs/dbraw/zinc/39/10/73/1071391073.db2.gz XPQQRIYRQJPDPE-UHFFFAOYSA-N -1 0 515.031 5.958 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c(C)c1 ZINC000408961895 1071405509 /nfs/dbraw/zinc/40/55/09/1071405509.db2.gz VIRYQSLCOOCRRN-OYKKKHCWSA-N -1 0 516.575 5.256 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408702875 1071446524 /nfs/dbraw/zinc/44/65/24/1071446524.db2.gz JGWICABCJROQOX-UHFFFAOYSA-N -1 0 515.031 5.814 40 0 KKABRM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000408971215 1071453219 /nfs/dbraw/zinc/45/32/19/1071453219.db2.gz HMNAWMLVXUQYNT-UHFFFAOYSA-N -1 0 511.789 6.870 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c([O-])c(Br)c4)c(=O)n32)c(OC)c1 ZINC000408976312 1071471890 /nfs/dbraw/zinc/47/18/90/1071471890.db2.gz FGWKTGZKVDGKBQ-PLQXQRLBSA-N -1 0 685.394 5.122 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714597 1071476107 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CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408994976 1071554737 /nfs/dbraw/zinc/55/47/37/1071554737.db2.gz KBPDMDMOAKYYJK-LKWZWFHSSA-N -1 0 682.434 6.290 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408993811 1071562171 /nfs/dbraw/zinc/56/21/71/1071562171.db2.gz GCHLHTGXMIXNPY-QFDNUGPTSA-N -1 0 682.434 6.290 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000408734985 1071563100 /nfs/dbraw/zinc/56/31/00/1071563100.db2.gz MGTGUGKCNHJRTB-PRLWALMFSA-N -1 0 637.110 5.207 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408993200 1071566034 /nfs/dbraw/zinc/56/60/34/1071566034.db2.gz CQFORMSKFQLAQM-WGJPBTIMSA-N -1 0 653.156 6.671 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734271 1071566522 /nfs/dbraw/zinc/56/65/22/1071566522.db2.gz VZCLQXJSFAPNMN-WNOXZJQASA-N -1 0 807.231 6.280 40 0 KKABRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000408731076 1071583979 /nfs/dbraw/zinc/58/39/79/1071583979.db2.gz ITLGWEUXYPHKPU-ORVZPOCUSA-N -1 0 625.530 5.507 40 0 KKABRM Cc1ccc(C)c(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738690 1071608300 /nfs/dbraw/zinc/60/83/00/1071608300.db2.gz UYHGFBDHLJLBHK-QFIPXVFZSA-N -1 0 670.285 5.694 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000408995894 1071621038 /nfs/dbraw/zinc/62/10/38/1071621038.db2.gz BXDLCNHTHBSOMS-MFUBYVTQSA-N -1 0 583.449 5.063 40 0 KKABRM O=C(COC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1)c1ccc(C2CCCCC2)cc1 ZINC000409003287 1071637177 /nfs/dbraw/zinc/63/71/77/1071637177.db2.gz RRBDTRBTPUQZJN-HHHXNRCGSA-N -1 0 767.398 6.913 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1 ZINC000409002054 1071642283 /nfs/dbraw/zinc/64/22/83/1071642283.db2.gz LVBUJVLYBGNAAN-NGYFYKNKSA-N -1 0 776.453 7.545 40 0 KKABRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n31)c1ccccc1CC2 ZINC000408755148 1071646665 /nfs/dbraw/zinc/64/66/65/1071646665.db2.gz BQCPFUHVULVBIQ-SJXDCSIJSA-N -1 0 595.076 5.939 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409000194 1071651540 /nfs/dbraw/zinc/65/15/40/1071651540.db2.gz MVBLFVFJKJQSPK-MFUBYVTQSA-N -1 0 583.449 5.063 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408999490 1071654126 /nfs/dbraw/zinc/65/41/26/1071654126.db2.gz DAAYVJRYVYTCDU-OAQYLSRUSA-N -1 0 690.703 6.039 40 0 KKABRM COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n21 ZINC000409016430 1071667213 /nfs/dbraw/zinc/66/72/13/1071667213.db2.gz SUFGFNWXVKMFMD-ZTJHJZSNSA-N -1 0 789.044 5.739 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000408751495 1071670656 /nfs/dbraw/zinc/67/06/56/1071670656.db2.gz ZYKJJNVWZSPHLQ-SJORKVTESA-N -1 0 505.459 6.181 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750486 1071676076 /nfs/dbraw/zinc/67/60/76/1071676076.db2.gz NTQIJZSZIWIROM-RTBURBONSA-N -1 0 511.669 5.980 40 0 KKABRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749164 1071686790 /nfs/dbraw/zinc/68/67/90/1071686790.db2.gz DYSYYSBYZOXWQB-UHFFFAOYSA-N -1 0 821.205 9.151 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c(C)c1 ZINC000408749163 1071686796 /nfs/dbraw/zinc/68/67/96/1071686796.db2.gz DXUBXQAYLVWJMQ-UHFFFAOYSA-N -1 0 807.178 8.644 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Cl)cc1 ZINC000409013103 1071681524 /nfs/dbraw/zinc/68/15/24/1071681524.db2.gz SRZNCRXQJBKLCX-SRZZPIQSSA-N -1 0 515.324 5.503 40 0 KKABRM CCSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749191 1071686839 /nfs/dbraw/zinc/68/68/39/1071686839.db2.gz FJDMUMDPFGGZEI-UHFFFAOYSA-N -1 0 674.028 7.409 40 0 KKABRM COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408748964 1071687277 /nfs/dbraw/zinc/68/72/77/1071687277.db2.gz CYWXVOMMHWAPFE-UHFFFAOYSA-N -1 0 809.150 8.036 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408757985 1071709822 /nfs/dbraw/zinc/70/98/22/1071709822.db2.gz FHMDGUUMIJVAKD-WDONWYDGSA-N -1 0 670.379 5.175 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000409021525 1071721787 /nfs/dbraw/zinc/72/17/87/1071721787.db2.gz LSEODMCXHCSCIA-TZUCAZQYSA-N -1 0 784.625 5.096 40 0 KKABRM 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CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000409361640 1072599557 /nfs/dbraw/zinc/59/95/57/1072599557.db2.gz PIBXCQFWAONDSG-UHFFFAOYSA-N -1 0 511.456 5.467 40 0 KKABRM CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C ZINC000409361408 1072601813 /nfs/dbraw/zinc/60/18/13/1072601813.db2.gz SGABFAKIJSGXSO-HXUWFJFHSA-N -1 0 550.468 5.161 40 0 KKABRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)ccc1Cl ZINC000409154873 1072602806 /nfs/dbraw/zinc/60/28/06/1072602806.db2.gz OSEGWOIAULPOTH-FRKPEAEDSA-N -1 0 712.687 5.107 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Br ZINC000409377305 1072625350 /nfs/dbraw/zinc/62/53/50/1072625350.db2.gz FYJINWDEAPPFBU-WOJBJXKFSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Br ZINC000409377302 1072625375 /nfs/dbraw/zinc/62/53/75/1072625375.db2.gz FYJINWDEAPPFBU-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM CCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409376214 1072630051 /nfs/dbraw/zinc/63/00/51/1072630051.db2.gz WAPBWRQBONPIJM-FGZHOGPDSA-N -1 0 613.463 5.597 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(Cl)c1Cl ZINC000409148148 1072643914 /nfs/dbraw/zinc/64/39/14/1072643914.db2.gz XLEVPQXJLGMGLU-UHFFFAOYSA-N -1 0 556.276 5.910 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409372351 1072646647 /nfs/dbraw/zinc/64/66/47/1072646647.db2.gz YVKIOALADRNMSL-VQTJNVASSA-N -1 0 570.303 5.487 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000409370721 1072652828 /nfs/dbraw/zinc/65/28/28/1072652828.db2.gz CSLKVQMCXAEXNW-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM CCCOc1ccc(Cl)cc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409165654 1072653197 /nfs/dbraw/zinc/65/31/97/1072653197.db2.gz ARRYXVLQLZCIIX-JAYSWQADSA-N -1 0 627.502 5.462 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000409370508 1072653509 /nfs/dbraw/zinc/65/35/09/1072653509.db2.gz RWNMTMWAXNXVFW-WOJBJXKFSA-N -1 0 536.751 5.121 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000409369316 1072659103 /nfs/dbraw/zinc/65/91/03/1072659103.db2.gz AVESDRHBMPILAO-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378290 1072676801 /nfs/dbraw/zinc/67/68/01/1072676801.db2.gz ONSGSLIXIUDYTG-YADHBBJMSA-N -1 0 641.473 5.375 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Br ZINC000409377716 1072679550 /nfs/dbraw/zinc/67/95/50/1072679550.db2.gz JCICVBJPPWJGRS-WOJBJXKFSA-N -1 0 648.306 5.961 40 0 KKABRM 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1072720055 /nfs/dbraw/zinc/72/00/55/1072720055.db2.gz GUKQWGSKGMSCLV-FGZHOGPDSA-N -1 0 574.811 5.194 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409379459 1072723112 /nfs/dbraw/zinc/72/31/12/1072723112.db2.gz XWVUEQJWFAWJEZ-HMAPJEAMSA-N -1 0 603.491 5.174 40 0 KKABRM COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409392835 1072725264 /nfs/dbraw/zinc/72/52/64/1072725264.db2.gz NVPSWSFKJVHFSV-FMCGGJTJSA-N -1 0 520.994 5.013 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000409173943 1072725508 /nfs/dbraw/zinc/72/55/08/1072725508.db2.gz PWNIQSJLEFMCHX-UHFFFAOYSA-N -1 0 691.569 5.243 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1 ZINC000409389311 1072732907 /nfs/dbraw/zinc/73/29/07/1072732907.db2.gz XXGOOHSVDJKVRE-PMACEKPBSA-N -1 0 581.202 5.230 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)[O-])CCCC5)c3C)C2=O)cc1 ZINC000409387518 1072743833 /nfs/dbraw/zinc/74/38/33/1072743833.db2.gz WWGCOBFSBUFQBB-UCQKPKSFSA-N -1 0 579.700 5.806 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409406708 1072756108 /nfs/dbraw/zinc/75/61/08/1072756108.db2.gz CEEPEHVDSGMPQF-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409167445 1072760196 /nfs/dbraw/zinc/76/01/96/1072760196.db2.gz LDQJJLIXUFKRKP-CIAFOILYSA-N -1 0 571.811 5.876 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)cc(C)c4)c3)cc2)cc1 ZINC000409412405 1072787546 /nfs/dbraw/zinc/78/75/46/1072787546.db2.gz WDYWODRTGPBUTM-UHFFFAOYSA-N -1 0 614.145 6.209 40 0 KKABRM Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000409411961 1072790954 /nfs/dbraw/zinc/79/09/54/1072790954.db2.gz OLIHUIIDWDKTBJ-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc(I)c1OCC(=O)[O-] ZINC000409182178 1072791880 /nfs/dbraw/zinc/79/18/80/1072791880.db2.gz IRZSBVYSPDDDNI-UHFFFAOYSA-N -1 0 554.406 5.190 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)cc1 ZINC000409411875 1072792647 /nfs/dbraw/zinc/79/26/47/1072792647.db2.gz MQMYIMWNFDRPBB-UHFFFAOYSA-N -1 0 614.145 6.209 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)cc1C ZINC000409411896 1072792677 /nfs/dbraw/zinc/79/26/77/1072792677.db2.gz NBXBIWYKNFWDIK-UHFFFAOYSA-N -1 0 514.047 5.396 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c(C)c1 ZINC000409411545 1072794523 /nfs/dbraw/zinc/79/45/23/1072794523.db2.gz IXUAYURHERAFRW-UHFFFAOYSA-N -1 0 554.837 5.923 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1 ZINC000409411211 1072796671 /nfs/dbraw/zinc/79/66/71/1072796671.db2.gz UUYLFGALVRISEW-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c(C)c1 ZINC000409411319 1072797803 /nfs/dbraw/zinc/79/78/03/1072797803.db2.gz FWSRMEURAPAZFX-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)cc1 ZINC000409411160 1072799134 /nfs/dbraw/zinc/79/91/34/1072799134.db2.gz DTHDQPYTWQELHK-UHFFFAOYSA-N -1 0 634.961 6.265 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1 ZINC000409410877 1072801687 /nfs/dbraw/zinc/80/16/87/1072801687.db2.gz RSGMAUDYLZFNQP-OAQYLSRUSA-N -1 0 562.091 6.501 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 ZINC000409410521 1072803175 /nfs/dbraw/zinc/80/31/75/1072803175.db2.gz NPCVGXHDMPMKDL-UHFFFAOYSA-N -1 0 606.937 5.169 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c(C)c1 ZINC000409409611 1072809416 /nfs/dbraw/zinc/80/94/16/1072809416.db2.gz IUSQPQMNGXWOKN-UHFFFAOYSA-N -1 0 618.564 6.773 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)c(OC)c1 ZINC000409179375 1072809900 /nfs/dbraw/zinc/80/99/00/1072809900.db2.gz MNWGYRXBBOBWCH-JJIBRWJFSA-N -1 0 504.564 5.277 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1 ZINC000409409418 1072811638 /nfs/dbraw/zinc/81/16/38/1072811638.db2.gz OUNLZSFLYJDUAR-UHFFFAOYSA-N -1 0 535.109 7.241 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000409409246 1072812000 /nfs/dbraw/zinc/81/20/00/1072812000.db2.gz GJGVKFUJSMPKJI-UHFFFAOYSA-N -1 0 500.020 5.148 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2C)c(C)c1 ZINC000409408386 1072817051 /nfs/dbraw/zinc/81/70/51/1072817051.db2.gz CFFMWWKQBAGVHI-UHFFFAOYSA-N -1 0 528.718 7.205 40 0 KKABRM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000409407842 1072817916 /nfs/dbraw/zinc/81/79/16/1072817916.db2.gz AILCKNBSCIAEAT-UHFFFAOYSA-N -1 0 671.819 5.459 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)ccc1Cl ZINC000409407995 1072818065 /nfs/dbraw/zinc/81/80/65/1072818065.db2.gz BJOKPYCTIFBJOL-UHFFFAOYSA-N -1 0 537.106 7.302 40 0 KKABRM CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CSC/C=C(/C)CC/C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000644163884 1072832908 /nfs/dbraw/zinc/83/29/08/1072832908.db2.gz LZZSZMJTHYOSLN-YYKVTLNOSA-N -1 0 711.048 5.638 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409194118 1072845605 /nfs/dbraw/zinc/84/56/05/1072845605.db2.gz OCLNWQPZMDBZAO-CIAFOILYSA-N -1 0 574.836 6.629 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409192614 1072855606 /nfs/dbraw/zinc/85/56/06/1072855606.db2.gz FKEDYPPZCSJTCK-CAOOACKPSA-N -1 0 512.765 5.206 40 0 KKABRM COc1ccc([C@H]2SC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)[O-])c(OC)c1 ZINC001350724060 1072919398 /nfs/dbraw/zinc/91/93/98/1072919398.db2.gz BKUFCMLAJDLDFR-VLRMEJBNSA-N -1 0 733.884 6.280 40 0 KKABRM COc1ccc([C@H]2SC[C@H](NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@@H]2C(=O)[O-])c(OC)c1 ZINC001350724119 1072919454 /nfs/dbraw/zinc/91/94/54/1072919454.db2.gz HYOCLBUVPYODEB-ZVVXMFRTSA-N -1 0 604.725 5.241 40 0 KKABRM COc1ccc2c(O[C@H]3C[C@@H]4C(=O)N[C@@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)[C@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C ZINC001528997593 1072923660 /nfs/dbraw/zinc/92/36/60/1072923660.db2.gz JTZZSQYMACOLNN-VPAMDWGSSA-N -1 0 749.956 5.254 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409229918 1073017213 /nfs/dbraw/zinc/01/72/13/1073017213.db2.gz AWIZXNKFRKMQMI-YDZHTSKRSA-N -1 0 602.890 7.015 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2Br)cc1 ZINC000409234374 1073051082 /nfs/dbraw/zinc/05/10/82/1073051082.db2.gz VZRPDGUOIHHPQJ-UFFVCSGVSA-N -1 0 664.303 6.303 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccc(C(=O)[O-])cc4)ccc4ccccc43)C2=O)cc1 ZINC000409231966 1073063423 /nfs/dbraw/zinc/06/34/23/1073063423.db2.gz MAWPUXLOEZOESX-JVWAILMASA-N -1 0 568.607 5.801 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409245844 1073080571 /nfs/dbraw/zinc/08/05/71/1073080571.db2.gz ZTKRHYTXAGVSEU-YDZHTSKRSA-N -1 0 601.464 6.344 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2I)cc1 ZINC000409245709 1073082291 /nfs/dbraw/zinc/08/22/91/1073082291.db2.gz XYVLIRGRRVFELA-SSDVNMTOSA-N -1 0 632.407 5.383 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409244217 1073089450 /nfs/dbraw/zinc/08/94/50/1073089450.db2.gz ZRRVGPYYIPBEDR-SSDVNMTOSA-N -1 0 662.433 5.391 40 0 KKABRM CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409237986 1073123383 /nfs/dbraw/zinc/12/33/83/1073123383.db2.gz YJDPVJITCXDMQJ-WOJGMQOQSA-N -1 0 523.348 5.015 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409250785 1073132941 /nfs/dbraw/zinc/13/29/41/1073132941.db2.gz YDUPEOYCNZEKLA-DEDYPNTBSA-N -1 0 505.976 5.089 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409249814 1073139802 /nfs/dbraw/zinc/13/98/02/1073139802.db2.gz OYSJDRBIUQOJTI-WSDLNYQXSA-N -1 0 678.888 5.905 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409249171 1073143296 /nfs/dbraw/zinc/14/32/96/1073143296.db2.gz MTNTWGOFHZQISU-ZVHZXABRSA-N -1 0 622.472 5.219 40 0 KKABRM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Br)c2[O-])C1=O)Nc1ccc(I)cc1 ZINC000409252936 1073183499 /nfs/dbraw/zinc/18/34/99/1073183499.db2.gz VIONYJJGIOGIFS-NSIKDUERSA-N -1 0 638.075 5.197 40 0 KKABRM Cc1ccc(-n2c([N-]S(=O)(=O)c3ccc(Cl)cc3)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 ZINC000006142881 1073201803 /nfs/dbraw/zinc/20/18/03/1073201803.db2.gz RRQAAZIEPOGILC-UHFFFAOYSA-N -1 0 603.125 6.478 40 0 KKABRM CCOc1cc(C=C2SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)ccc1OCc1ccccc1Cl ZINC000035042830 1073209383 /nfs/dbraw/zinc/20/93/83/1073209383.db2.gz IDWAYJDGIJNNPW-ZMOGYAJESA-N -1 0 523.010 6.407 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)o1 ZINC000224510190 193954170 /nfs/dbraw/zinc/95/41/70/193954170.db2.gz IRVWFRPKOGLNDA-DHIUTWEWSA-N -1 0 520.408 5.979 40 0 KKABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)o2)cc1 ZINC000225536545 193969833 /nfs/dbraw/zinc/96/98/33/193969833.db2.gz DFMGQCPRMCZZRA-FTJBHMTQSA-N -1 0 512.591 5.041 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OCc3ccc(Cl)cc3Cl)C(=O)[O-])o2)c1 ZINC000408634731 195481634 /nfs/dbraw/zinc/48/16/34/195481634.db2.gz WZTWRPCEPZSKEH-RMORIDSASA-N -1 0 593.872 7.511 40 0 KKABRM Cc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1 ZINC000001003187 551595950 /nfs/dbraw/zinc/59/59/50/551595950.db2.gz DORLHZVCQKOOCN-IUMXWTAASA-N -1 0 586.696 5.728 40 0 KKABRM O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c(Oc2ccc(Cl)c(Cl)c2)ccc(Cl)c1S(=O)(=O)[O-] ZINC000001761819 551694354 /nfs/dbraw/zinc/69/43/54/551694354.db2.gz RTIUHCBZFOIAOF-UHFFFAOYSA-N -1 0 556.638 7.637 40 0 KKABRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4ccc(Cl)cc4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002365790 552103867 /nfs/dbraw/zinc/10/38/67/552103867.db2.gz FNZXIFBKXLEKKS-WWDWLDGVSA-N -1 0 510.977 5.722 40 0 KKABRM C[C@](O)(CO)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000003929147 552422768 /nfs/dbraw/zinc/42/27/68/552422768.db2.gz UFQIEVSCRCMNLW-ITKXXJJYSA-N -1 0 602.196 7.920 40 0 in-vitro KKABRM CC(C)(O)c1ccccc1[C@@H](O)C[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000003929149 552422815 /nfs/dbraw/zinc/42/28/15/552422815.db2.gz CHRNGXJVKOMERP-SIOAQITRSA-N -1 0 602.196 8.439 40 0 in-vitro KKABRM CC(=O)OC1=C2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](C(=O)NCc2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000004775088 552481488 /nfs/dbraw/zinc/48/14/88/552481488.db2.gz MILDEWDBNJLPTF-BFRKVXGFSA-N -1 0 603.756 5.961 40 0 KKABRM O=C([O-])CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 ZINC000005119238 552494055 /nfs/dbraw/zinc/49/40/55/552494055.db2.gz ZLQPOZAFPKWTQG-NDEPHWFRSA-N -1 0 554.668 5.208 40 0 KKABRM Cn1c2ccc(S(=O)(=O)[N-]c3cc4c5c(oc4c4ccccc34)CC[C@H](C(C)(C)C)C5)cc2oc1=O ZINC000006142834 552544175 /nfs/dbraw/zinc/54/41/75/552544175.db2.gz VHMNXDOKZWYXKJ-INIZCTEOSA-N -1 0 504.608 5.983 40 0 KKABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)cc1 ZINC000006250855 552575545 /nfs/dbraw/zinc/57/55/45/552575545.db2.gz HHBUTYKSWMVZHA-JHOBJCJYSA-N -1 0 597.759 5.338 40 0 KKABRM COc1cc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c32)c(C(=O)[O-])cc1OC ZINC000006905856 552977647 /nfs/dbraw/zinc/97/76/47/552977647.db2.gz CPJVDLJACPVFIV-UHFFFAOYSA-N -1 0 516.000 5.458 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000008454588 553069397 /nfs/dbraw/zinc/06/93/97/553069397.db2.gz MFZYEXICOLNILH-DWDZHFFCSA-N -1 0 579.060 5.456 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000008454590 553069436 /nfs/dbraw/zinc/06/94/36/553069436.db2.gz MFZYEXICOLNILH-MYBIMDJUSA-N -1 0 579.060 5.456 40 0 KKABRM Cc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013586026 553476808 /nfs/dbraw/zinc/47/68/08/553476808.db2.gz IGQXYSOLRCMIRW-UHFFFAOYSA-N -1 0 517.028 5.588 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013776133 553490001 /nfs/dbraw/zinc/49/00/01/553490001.db2.gz SGYNSRYDTADTRE-KCHLEUMXSA-N -1 0 516.594 5.324 40 0 KKABRM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000014153818 553503625 /nfs/dbraw/zinc/50/36/25/553503625.db2.gz NNSXMEQIZDKTJV-KRWDZBQOSA-N -1 0 514.047 5.538 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)cc1C ZINC000014154039 553503986 /nfs/dbraw/zinc/50/39/86/553503986.db2.gz NKSMRDDBZCDOMH-UHFFFAOYSA-N -1 0 507.837 6.081 40 0 KKABRM O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000014275218 553508155 /nfs/dbraw/zinc/50/81/55/553508155.db2.gz ZRCJOGOZRFHDFV-DUXPYHPUSA-N -1 0 502.206 6.792 40 0 KKABRM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2 ZINC000015231259 553530123 /nfs/dbraw/zinc/53/01/23/553530123.db2.gz RFLUJRRIPDCZRY-ODCIPOBUSA-N -1 0 504.970 5.203 40 0 KKABRM Cc1ccc(C(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000015721666 553534904 /nfs/dbraw/zinc/53/49/04/553534904.db2.gz OOWKUTRZJDOGPF-MUUNZHRXSA-N -1 0 522.601 5.173 40 0 KKABRM O=C([O-])c1ccccc1C(CC(=O)c1ccc(-c2ccccc2)cc1)CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000016740892 553579601 /nfs/dbraw/zinc/57/96/01/553579601.db2.gz AQNBXSDNLHUYLK-UHFFFAOYSA-N -1 0 524.616 8.348 40 0 KKABRM CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000017136303 553588657 /nfs/dbraw/zinc/58/86/57/553588657.db2.gz FHAUWIJVDDKEAI-SCDRESIJSA-N -1 0 511.640 5.845 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1 ZINC000017297512 553592619 /nfs/dbraw/zinc/59/26/19/553592619.db2.gz HKRNFCAGBKRKKF-JWGURIENSA-N -1 0 539.038 5.007 40 0 KKABRM CCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCCC)cc3)c(C(=O)[O-])c2)cc1 ZINC000019075626 553612294 /nfs/dbraw/zinc/61/22/94/553612294.db2.gz DDHAAYVLIXXREQ-UHFFFAOYSA-N -1 0 530.661 8.069 40 0 KKABRM COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1C)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000073242322 553652321 /nfs/dbraw/zinc/65/23/21/553652321.db2.gz DCRXTSKMUJEZLD-MHZLTWQESA-N -1 0 550.640 5.744 40 0 KKABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020455885 553652931 /nfs/dbraw/zinc/65/29/31/553652931.db2.gz UHMYXOZKERBFIH-RUZDIDTESA-N -1 0 520.607 5.454 40 0 KKABRM Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c2ccccc2)cc1 ZINC000020456140 553653231 /nfs/dbraw/zinc/65/32/31/553653231.db2.gz QKVQGJINTCIUJD-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000076945490 553654404 /nfs/dbraw/zinc/65/44/04/553654404.db2.gz YACHGFWEQXFSBS-TVWSTSBYSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020048285 553670421 /nfs/dbraw/zinc/67/04/21/553670421.db2.gz MTDQMEIILVPXEB-HSZRJFAPSA-N -1 0 521.060 5.667 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)c1 ZINC000020061053 553674001 /nfs/dbraw/zinc/67/40/01/553674001.db2.gz QBOCIBBIJXZAAY-UHFFFAOYSA-N -1 0 507.033 5.030 40 0 KKABRM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000082170812 553674101 /nfs/dbraw/zinc/67/41/01/553674101.db2.gz XVPMCOPXSGWHBE-ACHIHNKUSA-N -1 0 654.764 5.882 40 0 KKABRM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NCc2ccc(C)cc2)C1 ZINC000020573120 553674901 /nfs/dbraw/zinc/67/49/01/553674901.db2.gz HQZPHDWOFCAGRM-WLAGUEDKSA-N -1 0 536.738 6.213 40 0 KKABRM S=C([N-]c1ccccc1S[C@@H](C=CNN=C1NN=C(c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1)Nc1ccccc1 ZINC000082190154 553675667 /nfs/dbraw/zinc/67/56/67/553675667.db2.gz ZJUYMFOFJRHRBN-IHNJYXAOSA-N -1 0 639.854 8.042 40 0 KKABRM COc1ccccc1[C@@H]1CC(c2c(C)nc3ccccc3c2-c2ccc(C)cc2)=NN1C(=O)CCC(=O)[O-] ZINC000095532155 553702758 /nfs/dbraw/zinc/70/27/58/553702758.db2.gz WFZVCXDXVHWXDH-SANMLTNESA-N -1 0 507.590 6.070 40 0 KKABRM COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)[O-])C4CC4)c3)cc2C2=CCCC2(C)C)c1 ZINC000095576548 553705424 /nfs/dbraw/zinc/70/54/24/553705424.db2.gz CHEANNSDVJOIBS-MHZLTWQESA-N -1 0 514.637 8.252 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c(Cl)c1 ZINC000022512986 553743311 /nfs/dbraw/zinc/74/33/11/553743311.db2.gz VIMJYKRHXVGGRS-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM C[C@H](c1ccc(F)cc1CCCC(=O)[O-])N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028883606 553843881 /nfs/dbraw/zinc/84/38/81/553843881.db2.gz IZAOBRWCUGOKNH-OAHLLOKOSA-N -1 0 511.949 6.121 40 0 in-vitro KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1 ZINC000030848999 553857688 /nfs/dbraw/zinc/85/76/88/553857688.db2.gz OETHPRHACLXUMN-MHZLTWQESA-N -1 0 505.039 6.277 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000032116648 553864970 /nfs/dbraw/zinc/86/49/70/553864970.db2.gz SVTTWKVIFBIRMB-UHFFFAOYSA-N -1 0 509.743 7.129 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2ccccc2)cc1 ZINC000032116589 553865015 /nfs/dbraw/zinc/86/50/15/553865015.db2.gz PQPPDZIGJGRBGB-UHFFFAOYSA-N -1 0 506.219 5.711 40 0 KKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1cc(I)ccc1Cl ZINC000032118870 553865231 /nfs/dbraw/zinc/86/52/31/553865231.db2.gz SJNUKAYKFNAPOS-UHFFFAOYSA-N -1 0 501.560 5.084 40 0 KKABRM CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116678 553865263 /nfs/dbraw/zinc/86/52/63/553865263.db2.gz LAGSZEBKMIDXCW-SNVBAGLBSA-N -1 0 502.228 5.221 40 0 KKABRM Cc1cc(OC(=O)N(Cc2ccc(Br)cc2)c2ccccc2C(=O)[O-])c(C(C)C)cc1Cl ZINC000033622877 553964643 /nfs/dbraw/zinc/96/46/43/553964643.db2.gz KCLRDRBOJLYBIZ-UHFFFAOYSA-N -1 0 516.819 7.438 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1 ZINC000034107336 553980644 /nfs/dbraw/zinc/98/06/44/553980644.db2.gz WXLOCYUBNZFPDU-XKZIYDEJSA-N -1 0 506.536 5.027 40 0 KKABRM CCCCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1)C(=O)OCCCCC ZINC000035586052 554061458 /nfs/dbraw/zinc/06/14/58/554061458.db2.gz RTOHUAHUPNPUKV-WOJGMQOQSA-N -1 0 510.583 5.700 40 0 KKABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c1 ZINC000098006788 554062110 /nfs/dbraw/zinc/06/21/10/554062110.db2.gz RLLPEQDOCYPKOA-JNYDDLKDSA-N -1 0 601.658 6.574 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C)cc1OC ZINC000098007961 554065119 /nfs/dbraw/zinc/06/51/19/554065119.db2.gz MDZIYURSLCOBIF-WMCZTHQJSA-N -1 0 558.472 7.766 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(Cl)cccc3Cl)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 ZINC000098045978 554134938 /nfs/dbraw/zinc/13/49/38/554134938.db2.gz LIUXDEHBQUIULJ-RSEQLOHWSA-N -1 0 626.298 5.427 40 0 KKABRM O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000098047129 554146988 /nfs/dbraw/zinc/14/69/88/554146988.db2.gz MUYNTSPHTINIKT-WHSBFGAESA-N -1 0 578.444 5.339 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cc(Cl)ccc1Cl ZINC000100007534 554178786 /nfs/dbraw/zinc/17/87/86/554178786.db2.gz XFSBGZUKWWFYAW-UHFFFAOYSA-N -1 0 527.021 5.343 40 0 KKABRM CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000100008479 554179823 /nfs/dbraw/zinc/17/98/23/554179823.db2.gz LYHBSBGFULBMNV-JTQLQIEISA-N -1 0 530.238 5.214 40 0 KKABRM CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 ZINC000100008794 554180329 /nfs/dbraw/zinc/18/03/29/554180329.db2.gz HWHJNSXGMSAFGF-SNVBAGLBSA-N -1 0 530.238 5.214 40 0 KKABRM Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 ZINC000100009038 554180575 /nfs/dbraw/zinc/18/05/75/554180575.db2.gz IMLNFWOXRGTSRO-UHFFFAOYSA-N -1 0 544.265 5.234 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000100095857 554216561 /nfs/dbraw/zinc/21/65/61/554216561.db2.gz XNTNQHYVZDFVBR-LJQANCHMSA-N -1 0 626.584 5.292 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(F)cc3)[C@H]3CCc5ccccc5[C@H]3N=4)o2)cc1Cl ZINC000100140691 554227920 /nfs/dbraw/zinc/22/79/20/554227920.db2.gz RMMVAJBTTREWPU-CDKMYNQZSA-N -1 0 585.056 6.016 40 0 KKABRM CC(C)[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)C1=C([O-])c1ccccc1 ZINC000100150353 554231352 /nfs/dbraw/zinc/23/13/52/554231352.db2.gz FLUYOYPCMZGMGR-HJOGWXRNSA-N -1 0 570.277 6.868 40 0 KKABRM O=C([O-])[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100197675 554246154 /nfs/dbraw/zinc/24/61/54/554246154.db2.gz UKTMYBUCRYUPCU-HKBQPEDESA-N -1 0 532.596 6.281 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2ccccc2)cc1 ZINC000100308751 554297609 /nfs/dbraw/zinc/29/76/09/554297609.db2.gz GLELVDHQKRTKPO-UHFFFAOYSA-N -1 0 544.430 6.757 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(COc2ccccc2)cc1 ZINC000100309435 554298420 /nfs/dbraw/zinc/29/84/20/554298420.db2.gz YXRXLNFBSKFZNI-UHFFFAOYSA-N -1 0 536.245 5.623 40 0 KKABRM Cc1cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc(C)c1Cl ZINC000100310259 554300337 /nfs/dbraw/zinc/30/03/37/554300337.db2.gz BCOTUIRLJFPVDZ-UHFFFAOYSA-N -1 0 560.857 6.125 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000100311639 554300963 /nfs/dbraw/zinc/30/09/63/554300963.db2.gz KYSFZJUBKMLQBM-UHFFFAOYSA-N -1 0 554.194 7.238 40 0 KKABRM O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000100311692 554301005 /nfs/dbraw/zinc/30/10/05/554301005.db2.gz MOUOJHKFXTVVPF-DUXPYHPUSA-N -1 0 525.049 5.750 40 0 KKABRM CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000044844021 554304084 /nfs/dbraw/zinc/30/40/84/554304084.db2.gz CHXNPOAQNQELGH-VWLOTQADSA-N -1 0 520.607 5.454 40 0 KKABRM O=C(c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2)c1ccc2ccccc2c1 ZINC000100351395 554331033 /nfs/dbraw/zinc/33/10/33/554331033.db2.gz UUUPUHLWKDQKOO-NOZRDPDXSA-N -1 0 558.819 5.873 40 0 KKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@](C)(=O)[O-] ZINC000100503984 554407280 /nfs/dbraw/zinc/40/72/80/554407280.db2.gz ASCKGZSLOKOULZ-WJCFLUCRSA-N -1 0 572.855 12.143 40 0 KKABRM O=C(C(=C([O-])c1cccs1)[C@H](Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000100538458 554412357 /nfs/dbraw/zinc/41/23/57/554412357.db2.gz ZQKPSUBOTHMMJH-FCHUYYIVSA-N -1 0 522.375 7.992 40 0 KKABRM COc1ccc([C@H](Nc2ccc3ccccc3c2)C(C(=O)C(F)(F)F)=C([O-])c2cccs2)cc1OC ZINC000100538446 554412480 /nfs/dbraw/zinc/41/24/80/554412480.db2.gz XHSRUUGDQQFLQR-RPWUZVMVSA-N -1 0 513.537 6.702 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)CN6C(=O)CSC6=S)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000059690948 554424977 /nfs/dbraw/zinc/42/49/77/554424977.db2.gz QFDNGNBSMJPXHH-MDSVILTNSA-N -1 0 642.928 7.632 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)cc2)c1 ZINC000059852694 554452433 /nfs/dbraw/zinc/45/24/33/554452433.db2.gz CVHYZPGVQGWDIU-UHFFFAOYSA-N -1 0 602.090 5.211 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059882468 554458494 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/nfs/dbraw/zinc/49/40/54/554494054.db2.gz QOUKPUKESBYMSG-QHCPKHFHSA-N -1 0 545.817 5.696 40 0 KKABRM Cc1cccc(C)c1-n1c(=O)c2[n-][nH]n(CC(=O)N3N=C4C(=Cc5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)c=2c1=O ZINC000100859927 554494638 /nfs/dbraw/zinc/49/46/38/554494638.db2.gz SIHCFOWGAZVRBA-NEBDDMHHSA-N -1 0 572.669 5.420 40 0 KKABRM CCC(/C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000064858621 554518455 /nfs/dbraw/zinc/51/84/55/554518455.db2.gz YACHGFWEQXFSBS-JWMDRKSNSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)ccc1N1CCCCC1 ZINC000100920057 554521063 /nfs/dbraw/zinc/52/10/63/554521063.db2.gz MWNJOSWXUUIXIF-WDYNHAJCSA-N -1 0 539.698 5.210 40 0 KKABRM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N[C@H]2C)cc(Br)c1OCc1ccccc1 ZINC000100942106 554532716 /nfs/dbraw/zinc/53/27/16/554532716.db2.gz FNJLMMWIALNSCP-GKXUUXLPSA-N -1 0 523.383 5.058 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000067664912 554533020 /nfs/dbraw/zinc/53/30/20/554533020.db2.gz UNBQUGGVWQTSGG-XEXPGFJZSA-N -1 0 717.835 5.322 40 0 in-vitro KKABRM CCC(=O)O[C@H](O[P@](=O)(CCCCC1CCCCC1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C ZINC000067665075 554533342 /nfs/dbraw/zinc/53/33/42/554533342.db2.gz KSUYICUAXMTOAL-YPEQAXFASA-N -1 0 569.720 6.849 40 0 in-vitro KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000100946905 554534833 /nfs/dbraw/zinc/53/48/33/554534833.db2.gz KSSJCSFDBIAIEP-SELCLYCASA-N -1 0 625.102 5.948 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000100946910 554534926 /nfs/dbraw/zinc/53/49/26/554534926.db2.gz KSSJCSFDBIAIEP-IVQFASICSA-N -1 0 625.102 5.948 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000100947917 554536416 /nfs/dbraw/zinc/53/64/16/554536416.db2.gz ZHNYHAWKUAXLOE-GBIJUZDQSA-N -1 0 611.075 5.547 40 0 KKABRM COc1ccc([C@@H](CC(=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)Nc2ncc(Cl)s2)cc1 ZINC000101663058 554822039 /nfs/dbraw/zinc/82/20/39/554822039.db2.gz BEQBNHHVOHILGU-OAQYLSRUSA-N -1 0 532.021 6.241 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)[O-])C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000102806957 555073510 /nfs/dbraw/zinc/07/35/10/555073510.db2.gz UWRNPJWINMCXCL-RERVTOLRSA-N -1 0 590.845 8.801 40 0 KKABRM Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102942100 555170298 /nfs/dbraw/zinc/17/02/98/555170298.db2.gz NLRGCVWODUBTCB-YWEHKCAJSA-N -1 0 556.412 6.138 40 0 KKABRM O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(=C([O-])c1ccc(Cl)c(Cl)c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102942264 555170450 /nfs/dbraw/zinc/17/04/50/555170450.db2.gz KFNAOMPDUGIGJS-DENIHFKCSA-N -1 0 536.289 5.931 40 0 KKABRM CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])c2ccc(Cl)c(Cl)c2)[C@H]2OC(=O)c3ccccc32)cc1 ZINC000102949072 555172188 /nfs/dbraw/zinc/17/21/88/555172188.db2.gz FHVIPLRTYBLADV-URXFXBBRSA-N -1 0 510.329 5.114 40 0 KKABRM O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 ZINC000102952506 555173042 /nfs/dbraw/zinc/17/30/42/555173042.db2.gz JYMQPWGVQUZVFK-KNQAVFIVSA-N -1 0 571.627 6.872 40 0 KKABRM O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102986400 555190921 /nfs/dbraw/zinc/19/09/21/555190921.db2.gz YFPQDFKNYCNEGQ-BVAGGSTKSA-N -1 0 552.797 6.718 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000103160547 555320753 /nfs/dbraw/zinc/32/07/53/555320753.db2.gz QDRYKRDNTJOFME-AJRKDXSFSA-N -1 0 618.694 5.129 40 0 KKABRM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C5C(=Cc6ccccc6)CCC[C@H]5[C@H]4c4ccccc4)c=3c2=O)cc1 ZINC000103445283 555420063 /nfs/dbraw/zinc/42/00/63/555420063.db2.gz JTAMLKNTNNGGGG-SRJSLWGASA-N -1 0 558.642 5.111 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000103445918 555420165 /nfs/dbraw/zinc/42/01/65/555420165.db2.gz QDRYKRDNTJOFME-HNLYNDJRSA-N -1 0 618.694 5.129 40 0 KKABRM COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103513307 555422761 /nfs/dbraw/zinc/42/27/61/555422761.db2.gz FNDYDIKFWGWYQF-LUYUGSQRSA-N -1 0 536.628 5.292 40 0 KKABRM O=c1oc2ccccc2c([O-])c1[C@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 ZINC000103622441 555456992 /nfs/dbraw/zinc/45/69/92/555456992.db2.gz LNDUTAIPEYOCDF-KCWPFWIISA-N -1 0 523.426 7.790 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccccc5C)c(=O)c2=4)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000103630931 555459820 /nfs/dbraw/zinc/45/98/20/555459820.db2.gz XITMVPYNZHMRIM-CWTSOLNOSA-N -1 0 618.694 5.129 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103790119 555479790 /nfs/dbraw/zinc/47/97/90/555479790.db2.gz QZXSQOSKGOEDMU-PYCBVSLESA-N -1 0 596.705 5.199 40 0 KKABRM COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6cccc(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000103791685 555481400 /nfs/dbraw/zinc/48/14/00/555481400.db2.gz WWKCRBRPVCWAEM-JLHDDXNDSA-N -1 0 560.631 5.286 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3[C@@]2(C)C(=O)[C@@H](O)[C@H]2[C@@H](C)C(=O)CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000514287768 560035984 /nfs/dbraw/zinc/03/59/84/560035984.db2.gz UBJNORSUSWIGIG-FXKZHSCJSA-N -1 0 528.686 5.053 40 0 biogenic,in-vitro KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C=C[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2C1 ZINC000248337861 560036716 /nfs/dbraw/zinc/03/67/16/560036716.db2.gz QMLODXBXGHKIPQ-HRXGEHPZSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM O=C([O-])c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1 ZINC000115372389 562828844 /nfs/dbraw/zinc/82/88/44/562828844.db2.gz XBUXXJUEBFDQHD-NHCUHLMSSA-N -1 0 554.857 8.728 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000103903977 571369155 /nfs/dbraw/zinc/36/91/55/571369155.db2.gz BQSCCJFZQBJNCC-ASUJOLEISA-N -1 0 619.674 5.290 40 0 KKABRM Cc1cc2c(cc1C)N(C(=O)C(C)C)C(C)(C)c1sn(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c(=S)c1-2 ZINC000104015232 571371243 /nfs/dbraw/zinc/37/12/43/571371243.db2.gz DRWUWJSREOZAMO-UHFFFAOYSA-N -1 0 584.814 7.047 40 0 KKABRM O=C([O-])c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000104647778 571382371 /nfs/dbraw/zinc/38/23/71/571382371.db2.gz BXZNFNNRNHSIMT-FPVDIDMMSA-N -1 0 525.970 6.240 40 0 KKABRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Cl)c4[O-])c(=O)n31)c1ccccc1CC2 ZINC000104655061 571383550 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5.450 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)cc1 ZINC000408547518 572225634 /nfs/dbraw/zinc/22/56/34/572225634.db2.gz ZBVSEZAFFJMNHZ-UHFFFAOYSA-N -1 0 527.429 7.147 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)cc1C ZINC000408547710 572226676 /nfs/dbraw/zinc/22/66/76/572226676.db2.gz LRYOBXXIOHXKTF-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408547769 572226891 /nfs/dbraw/zinc/22/68/91/572226891.db2.gz MOPUGGHNILMDEN-UHFFFAOYSA-N -1 0 575.590 5.559 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c(C)c1 ZINC000408547882 572227352 /nfs/dbraw/zinc/22/73/52/572227352.db2.gz OFDSYASZLXQIAH-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c(C)c1 ZINC000408548167 572228519 /nfs/dbraw/zinc/22/85/19/572228519.db2.gz QCPSYHFSLZUDOL-UHFFFAOYSA-N -1 0 511.800 5.912 40 0 KKABRM 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COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 ZINC000408559962 572247202 /nfs/dbraw/zinc/24/72/02/572247202.db2.gz NTKNATCNAGMSAS-UHFFFAOYSA-N -1 0 511.383 5.072 40 0 KKABRM CC(=O)N(Cc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408568257 572254831 /nfs/dbraw/zinc/25/48/31/572254831.db2.gz SQRDLOUUCLTTFS-UHFFFAOYSA-N -1 0 557.416 5.255 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1cccc2ccccc21 ZINC000408568342 572254862 /nfs/dbraw/zinc/25/48/62/572254862.db2.gz TXECDCIVEXRVFH-UHFFFAOYSA-N -1 0 540.616 5.515 40 0 KKABRM CC(=O)N(Cc1cc(Cl)ccc1OCc1ccccc1Cl)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408568341 572254877 /nfs/dbraw/zinc/25/48/77/572254877.db2.gz TWRCBZWDIFRAPT-UHFFFAOYSA-N -1 0 529.420 5.660 40 0 KKABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1c(F)cccc1Cl ZINC000408569316 572255632 /nfs/dbraw/zinc/25/56/32/572255632.db2.gz VOZMRMWXTGEKQI-UHFFFAOYSA-N -1 0 542.991 5.155 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)cc(Br)c2OCc2ccccc2Cl)c1 ZINC000408607368 572275192 /nfs/dbraw/zinc/27/51/92/572275192.db2.gz KFJSMLUNGIYUJX-UHFFFAOYSA-N -1 0 525.624 6.754 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccccc1 ZINC000408614045 572277650 /nfs/dbraw/zinc/27/76/50/572277650.db2.gz XQFJTSGGCJUQQS-UHFFFAOYSA-N -1 0 503.336 5.579 40 0 KKABRM O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408619251 572280455 /nfs/dbraw/zinc/28/04/55/572280455.db2.gz LIBYVPJVKNXKFG-UHFFFAOYSA-N -1 0 512.031 5.409 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2Cl)c1C ZINC000408623030 572282501 /nfs/dbraw/zinc/28/25/01/572282501.db2.gz XKKCAQCHBBEUMV-UHFFFAOYSA-N -1 0 552.018 5.739 40 0 KKABRM O=C([O-])C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(C(=O)NCc5ccc(OC(F)(F)F)cc5)cn4c3)cc2)CC1 ZINC000253387897 572282817 /nfs/dbraw/zinc/28/28/17/572282817.db2.gz KFGSQOIWOCDWAS-XUTJKUGGSA-N -1 0 551.565 6.578 40 0 KKABRM COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c(OC)cc1Cl ZINC000408627352 572284407 /nfs/dbraw/zinc/28/44/07/572284407.db2.gz ZMMKFKVCKNWACQ-UHFFFAOYSA-N -1 0 509.411 5.681 40 0 KKABRM CCOc1c(Br)cc(Br)cc1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408632253 572288634 /nfs/dbraw/zinc/28/86/34/572288634.db2.gz PJJZJRJRMNLUNQ-APSNUPSMSA-N -1 0 589.693 6.275 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630740 572286532 /nfs/dbraw/zinc/28/65/32/572286532.db2.gz ATEZKOVWMNDMEY-CFRMEGHHSA-N -1 0 769.399 6.988 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408630787 572286594 /nfs/dbraw/zinc/28/65/94/572286594.db2.gz CPSKTKKGYIYMQN-GTWSWNCMSA-N -1 0 619.146 8.785 40 0 KKABRM CCn1c(S/C(=C\c2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630989 572286836 /nfs/dbraw/zinc/28/68/36/572286836.db2.gz BKTIZOWSEUAWTM-CEUNXORHSA-N -1 0 567.667 6.932 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)c1C ZINC000408630955 572286890 /nfs/dbraw/zinc/28/68/90/572286890.db2.gz YKUJCLIVJRGAHA-UHFFFAOYSA-N -1 0 514.047 5.538 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Br)cc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631096 572286962 /nfs/dbraw/zinc/28/69/62/572286962.db2.gz BWYIXGFNYKZECL-MYKKPKGFSA-N -1 0 598.475 6.057 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631196 572287090 /nfs/dbraw/zinc/28/70/90/572287090.db2.gz FYTQCJVCYUDCGQ-CFRMEGHHSA-N -1 0 560.035 5.945 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631349 572287397 /nfs/dbraw/zinc/28/73/97/572287397.db2.gz DJXABLNBQVJPLZ-NYAPKIOYSA-N -1 0 668.349 7.629 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631473 572287563 /nfs/dbraw/zinc/28/75/63/572287563.db2.gz FAIGVEBROWKNLH-ROTLSHHCSA-N -1 0 534.590 5.868 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(I)o2)C(=O)[O-])n[nH]1 ZINC000408631511 572287601 /nfs/dbraw/zinc/28/76/01/572287601.db2.gz JWTKHOLSWPJXSS-SDQBBNPISA-N -1 0 582.601 5.312 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc(Br)ccc2OC(C)C)C(=O)[O-])o1 ZINC000408631533 572287674 /nfs/dbraw/zinc/28/76/74/572287674.db2.gz FKHKKAJJGSPTSN-GIJQJNRQSA-N -1 0 525.808 6.166 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc(I)c1O ZINC000408631553 572287767 /nfs/dbraw/zinc/28/77/67/572287767.db2.gz FNINEJMWKVVINL-PXNMLYILSA-N -1 0 574.780 5.325 40 0 KKABRM CCn1c(S/C(=C/c2cc(Br)ccc2OC(C)C)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631664 572287902 /nfs/dbraw/zinc/28/79/02/572287902.db2.gz GDGUSJRWFSZGAU-XDHOZWIPSA-N -1 0 522.852 6.386 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631667 572287904 /nfs/dbraw/zinc/28/79/04/572287904.db2.gz LDEATWCMPGVNLF-QFEZKATASA-N -1 0 549.027 6.802 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631781 572287971 /nfs/dbraw/zinc/28/79/71/572287971.db2.gz GKARUCVPQVXCBL-MXAYSNPKSA-N -1 0 596.503 6.542 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)[O-])o1 ZINC000408631890 572288119 /nfs/dbraw/zinc/28/81/19/572288119.db2.gz GZBMRVKNFWABJX-UUYOSTAYSA-N -1 0 512.946 6.335 40 0 KKABRM CCn1c(S/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631909 572288139 /nfs/dbraw/zinc/28/81/39/572288139.db2.gz HDDCLAZLTZCERL-HMAPJEAMSA-N -1 0 511.003 5.644 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccccc3F)C(=O)[O-])n[nH]2)c1 ZINC000408631943 572288157 /nfs/dbraw/zinc/28/81/57/572288157.db2.gz HIVMOVUIJXIAIH-QRVIBDJDSA-N -1 0 507.543 5.425 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OCc3ccccc3Cl)C(=O)[O-])o2)c1 ZINC000408631951 572288321 /nfs/dbraw/zinc/28/83/21/572288321.db2.gz HJFGHNRHWGURNB-FMCGGJTJSA-N -1 0 559.427 6.857 40 0 KKABRM Cc1cc2c(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])c(-c3ccccc3)[nH]c2c(C)c1 ZINC000408631999 572288322 /nfs/dbraw/zinc/28/83/22/572288322.db2.gz CJMUUUSAMCPICV-HMAPJEAMSA-N -1 0 501.995 7.373 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632176 572288449 /nfs/dbraw/zinc/28/84/49/572288449.db2.gz OKNJBLPSSHVXPA-FMCGGJTJSA-N -1 0 558.443 6.593 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408632252 572288544 /nfs/dbraw/zinc/28/85/44/572288544.db2.gz PJAUZGVDLDEOLC-YBEGLDIGSA-N -1 0 633.249 5.373 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])n[nH]1 ZINC000408632261 572288602 /nfs/dbraw/zinc/28/86/02/572288602.db2.gz PKRVKUWDLDPXJE-YVLHZVERSA-N -1 0 647.276 5.763 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2cccc3ccccc32)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632355 572288692 /nfs/dbraw/zinc/28/86/92/572288692.db2.gz DVEXNGHKAVUCJF-YUMHPJSZSA-N -1 0 538.028 7.764 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000408632367 572288701 /nfs/dbraw/zinc/28/87/01/572288701.db2.gz DZOUQIIFERPHCZ-MTJSOVHGSA-N -1 0 546.826 7.049 40 0 KKABRM O=C([O-])C(=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632408 572288738 /nfs/dbraw/zinc/28/87/38/572288738.db2.gz FPWHSNPFPOFNOH-FBHDLOMBSA-N -1 0 567.281 7.882 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc(F)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408632414 572288780 /nfs/dbraw/zinc/28/87/80/572288780.db2.gz IQOZNQSRSFMSOD-QRVIBDJDSA-N -1 0 507.543 5.425 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408632452 572288811 /nfs/dbraw/zinc/28/88/11/572288811.db2.gz QDZHJIBJLNQRMD-NVMNQCDNSA-N -1 0 543.270 6.623 40 0 KKABRM COc1cc(OC)c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1Br ZINC000408632485 572288822 /nfs/dbraw/zinc/28/88/22/572288822.db2.gz JEHKHLUWLSWQNP-IDUWFGFVSA-N -1 0 527.780 5.396 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408632576 572288948 /nfs/dbraw/zinc/28/89/48/572288948.db2.gz JRNHEZPTKAJBLJ-ROTLSHHCSA-N -1 0 551.596 5.824 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccccc4Cl)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408632593 572288978 /nfs/dbraw/zinc/28/89/78/572288978.db2.gz JTFCCFAFYDOHHM-YSMPRRRNSA-N -1 0 561.063 6.672 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000408632689 572289190 /nfs/dbraw/zinc/28/91/90/572289190.db2.gz GXMSWANPRIWLTD-MTJSOVHGSA-N -1 0 592.842 6.626 40 0 KKABRM CCCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408632833 572289388 /nfs/dbraw/zinc/28/93/88/572289388.db2.gz UAHKENJGMZYGNX-OOAXWGSJSA-N -1 0 520.658 7.408 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccccc4F)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632847 572289391 /nfs/dbraw/zinc/28/93/91/572289391.db2.gz KSIFJWWYRBHAAY-RMORIDSASA-N -1 0 586.439 6.187 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632995 572289547 /nfs/dbraw/zinc/28/95/47/572289547.db2.gz IRLPFLZACONFHP-QRVIBDJDSA-N -1 0 522.413 7.264 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408632936 572289577 /nfs/dbraw/zinc/28/95/77/572289577.db2.gz HTVRWTGPDFYMRN-XKZIYDEJSA-N -1 0 529.401 6.849 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000408632997 572289593 /nfs/dbraw/zinc/28/95/93/572289593.db2.gz IRPMJAXHYMLXOU-FBHDLOMBSA-N -1 0 688.758 7.842 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])o1 ZINC000408633095 572289727 /nfs/dbraw/zinc/28/97/27/572289727.db2.gz LMDRQAFGRNJRDD-DICXZTSXSA-N -1 0 575.042 7.357 40 0 KKABRM CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)[O-] ZINC000408633160 572289799 /nfs/dbraw/zinc/28/97/99/572289799.db2.gz LWAXXHFQWWQQHQ-IUXPMGMMSA-N -1 0 586.258 5.895 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2F)C(=O)[O-])n[nH]1 ZINC000408633171 572289824 /nfs/dbraw/zinc/28/98/24/572289824.db2.gz WTPCIMCTKVEAPY-NKVSQWTQSA-N -1 0 763.754 7.279 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633199 572289846 /nfs/dbraw/zinc/28/98/46/572289846.db2.gz MGQMZDHAARYSLA-FMCGGJTJSA-N -1 0 595.335 8.375 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OC)c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633243 572289914 /nfs/dbraw/zinc/28/99/14/572289914.db2.gz JHXOKLWVWGQBKT-YBEGLDIGSA-N -1 0 667.694 6.054 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633344 572290063 /nfs/dbraw/zinc/29/00/63/572290063.db2.gz MPGOPPFSISLEIH-UCQKPKSFSA-N -1 0 605.341 7.831 40 0 KKABRM CCc1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633523 572290223 /nfs/dbraw/zinc/29/02/23/572290223.db2.gz ZHARCFUVRHWLNF-SXGWCWSVSA-N -1 0 633.249 5.373 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408633568 572290283 /nfs/dbraw/zinc/29/02/83/572290283.db2.gz NXGLEALJMRXNMW-YSMPRRRNSA-N -1 0 544.608 6.157 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633729 572290530 /nfs/dbraw/zinc/29/05/30/572290530.db2.gz LSKMLFWGLFQYEP-MXAYSNPKSA-N -1 0 583.928 8.146 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])o1 ZINC000408633760 572290597 /nfs/dbraw/zinc/29/05/97/572290597.db2.gz PAMRNLKVUXBACE-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])o1 ZINC000408633993 572290830 /nfs/dbraw/zinc/29/08/30/572290830.db2.gz QTVCFNUUROOMFW-MSXFZWOLSA-N -1 0 552.439 7.273 40 0 KKABRM O=C([O-])C(=Cc1cc(I)cc(I)c1O)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634084 572290938 /nfs/dbraw/zinc/29/09/38/572290938.db2.gz OTDDTAPXKGZWFJ-MLPAPPSSSA-N -1 0 625.613 5.258 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408634074 572290964 /nfs/dbraw/zinc/29/09/64/572290964.db2.gz OPTRSLAASJWICP-XYGWBWBKSA-N -1 0 570.498 7.467 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])o1 ZINC000408634018 572290986 /nfs/dbraw/zinc/29/09/86/572290986.db2.gz QZRUUOFAJPAHBJ-JJFYIABZSA-N -1 0 547.391 6.988 40 0 KKABRM CCCCOc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408634141 572291108 /nfs/dbraw/zinc/29/11/08/572291108.db2.gz RLHFUQSKMBWUJC-JLPGSUDCSA-N -1 0 505.596 6.039 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])o1 ZINC000408634282 572291257 /nfs/dbraw/zinc/29/12/57/572291257.db2.gz TWMWPDUCQBXPKD-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM O=C([O-])/C(=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634345 572291341 /nfs/dbraw/zinc/29/13/41/572291341.db2.gz PWQNMDWMUIRYGQ-ANYBSYGZSA-N -1 0 576.077 8.733 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634332 572291392 /nfs/dbraw/zinc/29/13/92/572291392.db2.gz UMSVDGVZNSXSNL-ROTLSHHCSA-N -1 0 620.942 7.739 40 0 KKABRM COc1ccc(COc2ccc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])cc2)cc1 ZINC000408634483 572291481 /nfs/dbraw/zinc/29/14/81/572291481.db2.gz VDLNYQNNLCLORM-QRVIBDJDSA-N -1 0 524.982 6.204 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(N3CCCCC3)o2)C(=O)[O-])o1 ZINC000408634470 572291513 /nfs/dbraw/zinc/29/15/13/572291513.db2.gz UZMKKGUXXUJOJP-BOPFTXTBSA-N -1 0 540.823 5.962 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)C(=O)[O-])o2)c1 ZINC000408634485 572291528 /nfs/dbraw/zinc/29/15/28/572291528.db2.gz VEOJMSBGDMDMRC-RMORIDSASA-N -1 0 559.427 6.857 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)[O-])o1 ZINC000408634453 572291529 /nfs/dbraw/zinc/29/15/29/572291529.db2.gz UVCZSNXGUDWDQI-JAIQZWGSSA-N -1 0 503.363 6.838 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)[O-])o1 ZINC000408634495 572291532 /nfs/dbraw/zinc/29/15/32/572291532.db2.gz VJIXFWNHGWRGMI-RZNTYIFUSA-N -1 0 565.172 5.580 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634528 572291605 /nfs/dbraw/zinc/29/16/05/572291605.db2.gz VTPRCOZHICJPRJ-YSMPRRRNSA-N -1 0 605.514 6.781 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2cccc3ccccc32)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634564 572291613 /nfs/dbraw/zinc/29/16/13/572291613.db2.gz RSFUQMHGYUWDJH-IMRQLAEWSA-N -1 0 542.060 7.568 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])o1 ZINC000408634903 572291924 /nfs/dbraw/zinc/29/19/24/572291924.db2.gz XTXWNJTWIFAQIK-YSMPRRRNSA-N -1 0 545.016 7.349 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634892 572291935 /nfs/dbraw/zinc/29/19/35/572291935.db2.gz XRXKEBQKINSXPK-NHDPSOOVSA-N -1 0 511.644 6.007 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634918 572291976 /nfs/dbraw/zinc/29/19/76/572291976.db2.gz XZDVCZKFVNHFMW-HAHDFKILSA-N -1 0 647.922 7.028 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OCc4cccc5ccccc54)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634932 572291978 /nfs/dbraw/zinc/29/19/78/572291978.db2.gz YDBJASGZUIJUEB-WKIKZPBSSA-N -1 0 649.519 7.475 40 0 KKABRM CCn1c(S/C(=C\c2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635004 572292071 /nfs/dbraw/zinc/29/20/71/572292071.db2.gz WKKBPNRJDSLQRA-JLPGSUDCSA-N -1 0 529.065 7.601 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635142 572292225 /nfs/dbraw/zinc/29/22/25/572292225.db2.gz ZHWOCRIAVAHJKW-MXAYSNPKSA-N -1 0 620.942 7.739 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635154 572292283 /nfs/dbraw/zinc/29/22/83/572292283.db2.gz XITPTJRZISYBBW-QRVIBDJDSA-N -1 0 522.413 7.264 40 0 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ZINC000585265287 1070996980 /nfs/dbraw/zinc/99/69/80/1070996980.db2.gz GXUDSKHZNWUZTJ-UHFFFAOYSA-N -1 0 585.568 5.550 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(CCC2CCCCC2)n1 ZINC000585265946 1070998851 /nfs/dbraw/zinc/99/88/51/1070998851.db2.gz ZCPOLDOUOPSLHS-UHFFFAOYSA-N -1 0 598.769 6.579 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)N(CC(=O)[O-])Cc2ccccc2)cc1 ZINC000585266893 1070999630 /nfs/dbraw/zinc/99/96/30/1070999630.db2.gz BDILLMZLROVTND-MGBGTMOVSA-N -1 0 627.185 7.019 40 0 KKABRM CC(C)CN(CC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585266557 1071003514 /nfs/dbraw/zinc/00/35/14/1071003514.db2.gz DSZASNRQPSGDCI-UHFFFAOYSA-N -1 0 520.718 5.631 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000585266803 1071000768 /nfs/dbraw/zinc/00/07/68/1071000768.db2.gz PMZACVKHZWGGOO-PMERELPUSA-N -1 0 603.550 6.946 40 0 KKABRM 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/nfs/dbraw/zinc/00/93/44/1071009344.db2.gz PHROFVLPROKROR-WJOKGBTCSA-N -1 0 520.069 6.343 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585267760 1071007707 /nfs/dbraw/zinc/00/77/07/1071007707.db2.gz QSAMSFNDMJYLEV-HKBQPEDESA-N -1 0 520.069 6.691 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585267521 1071008212 /nfs/dbraw/zinc/00/82/12/1071008212.db2.gz PECNENQNYHYBAE-HKBQPEDESA-N -1 0 520.069 6.691 40 0 KKABRM CC(C)(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(F)(F)F)cc4)ccc3O2)cc1 ZINC000585267513 1071008272 /nfs/dbraw/zinc/00/82/72/1071008272.db2.gz OWNUOJOHPYGRLS-SSEXGKCCSA-N -1 0 539.594 6.666 40 0 KKABRM CCCc1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585267346 1071008610 /nfs/dbraw/zinc/00/86/10/1071008610.db2.gz KUHBTXNEPJJSBK-SSEXGKCCSA-N -1 0 539.594 6.711 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)[O-])Cc2ccc(Cl)cc2)c(COc2ccc(Cl)cc2)n1 ZINC000585267192 1071009817 /nfs/dbraw/zinc/00/98/17/1071009817.db2.gz LUMXTCWGKCJNHU-UHFFFAOYSA-N -1 0 579.484 5.768 40 0 KKABRM O=C([O-])CCN(CCc1ccccc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1C1CCCCC1 ZINC000585267180 1071009957 /nfs/dbraw/zinc/00/99/57/1071009957.db2.gz LNLBEGRYBPHWLP-UHFFFAOYSA-N -1 0 554.735 6.143 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(C(F)(F)F)cc4)ccc3O2)cc1 ZINC000585267321 1071010428 /nfs/dbraw/zinc/01/04/28/1071010428.db2.gz KDQSLDIXTUSZPO-HKBQPEDESA-N -1 0 553.621 6.957 40 0 KKABRM O=C([O-])CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1CCc1ccccc1 ZINC000585267056 1071010654 /nfs/dbraw/zinc/01/06/54/1071010654.db2.gz IWHHXNQJQQZPLR-UHFFFAOYSA-N -1 0 637.698 8.854 40 0 KKABRM COc1cc(C(=O)N(CCC(=O)[O-])CCc2ccc(-c3ccccc3)cc2)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 ZINC000585268708 1071014319 /nfs/dbraw/zinc/01/43/19/1071014319.db2.gz LGFPMYQAFRXCFD-DHUJRADRSA-N -1 0 584.112 7.112 40 0 KKABRM 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Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc3cc(Cl)ccc32)cc(C)c1Cl ZINC000585274481 1071030594 /nfs/dbraw/zinc/03/05/94/1071030594.db2.gz YNKVHKMXCYYNIH-NRFANRHFSA-N -1 0 692.687 6.573 40 0 KKABRM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2c(C)c3cc(Cl)ccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585273692 1071033955 /nfs/dbraw/zinc/03/39/55/1071033955.db2.gz TYBMBWYNMHSGPA-AREMUKBSSA-N -1 0 720.741 7.414 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)ccc12 ZINC000585280242 1071036527 /nfs/dbraw/zinc/03/65/27/1071036527.db2.gz KLCJKXIQOUDTIY-QFIPXVFZSA-N -1 0 624.159 6.144 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)ccc12 ZINC000585280241 1071036583 /nfs/dbraw/zinc/03/65/83/1071036583.db2.gz KLCJKXIQOUDTIY-JOCHJYFZSA-N -1 0 624.159 6.144 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc12 ZINC000585280521 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/nfs/dbraw/zinc/10/51/71/1071105171.db2.gz IDIPVEZDPQHSLX-UHFFFAOYSA-N -1 0 644.171 5.609 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408920235 1071105700 /nfs/dbraw/zinc/10/57/00/1071105700.db2.gz CKURFEOTHSAYIE-UHFFFAOYSA-N -1 0 633.670 5.657 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000408920237 1071105972 /nfs/dbraw/zinc/10/59/72/1071105972.db2.gz COAJGVSZRQNVCP-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000408920191 1071110468 /nfs/dbraw/zinc/11/04/68/1071110468.db2.gz APRRNLPWEKDTDX-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408931441 1071153126 /nfs/dbraw/zinc/15/31/26/1071153126.db2.gz LQYKXNHRIYXMLM-XKZIYDEJSA-N -1 0 506.942 5.109 40 0 KKABRM O=c1/c(=C\c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000197320469 1071209729 /nfs/dbraw/zinc/20/97/29/1071209729.db2.gz TZFHYCZTONLIHG-SEXPAEGTSA-N -1 0 523.416 5.470 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408944238 1071287779 /nfs/dbraw/zinc/28/77/79/1071287779.db2.gz UQDXWVSSDMENHQ-NBQDTTAVSA-N -1 0 691.202 5.915 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(I)c3)c(=O)n21 ZINC000408955402 1071383591 /nfs/dbraw/zinc/38/35/91/1071383591.db2.gz QMCGTFRPQDEVRR-YOGOOIESSA-N -1 0 748.231 5.031 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965969 1071412604 /nfs/dbraw/zinc/41/26/04/1071412604.db2.gz KMJMMSLWCHQCAD-XYGWBWBKSA-N -1 0 519.575 5.396 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c(OC)c1 ZINC000408705169 1071434676 /nfs/dbraw/zinc/43/46/76/1071434676.db2.gz ZIDFZEYKYAVMIT-WJOKGBTCSA-N -1 0 638.167 6.185 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n21 ZINC000408958126 1071442532 /nfs/dbraw/zinc/44/25/32/1071442532.db2.gz VHQGOPOTIDLTQF-SZYVSPPHSA-N -1 0 677.573 5.235 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n21 ZINC000408957316 1071445284 /nfs/dbraw/zinc/44/52/84/1071445284.db2.gz SQNCQUJYRVJYCK-QUNTYYFUSA-N -1 0 677.573 5.235 40 0 KKABRM CCOC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N3CCCCCC3)c1)CCCC2 ZINC000408714557 1071475184 /nfs/dbraw/zinc/47/51/84/1071475184.db2.gz DNQSINBMCZGKMR-UHFFFAOYSA-N -1 0 536.741 5.343 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(=O)(=O)c4ccc(C)cc4)c3)cc2)c1 ZINC000408712272 1071489307 /nfs/dbraw/zinc/48/93/07/1071489307.db2.gz GJBFZYWMJZAZDQ-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2)c(OC)c1 ZINC000408711173 1071500291 /nfs/dbraw/zinc/50/02/91/1071500291.db2.gz CBJVCJPTCDMGNK-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)c(C)c1 ZINC000408984778 1071505266 /nfs/dbraw/zinc/50/52/66/1071505266.db2.gz MTDRVVUYFBJTLN-UHFFFAOYSA-N -1 0 505.621 5.903 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000408995494 1071552485 /nfs/dbraw/zinc/55/24/85/1071552485.db2.gz JRDPZPNCXAIIGS-JQTKYWOZSA-N -1 0 611.075 5.547 40 0 KKABRM Cc1cc(I)ccc1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737047 1071553984 /nfs/dbraw/zinc/55/39/84/1071553984.db2.gz LGAKHQOZDOAIHB-NRFANRHFSA-N -1 0 782.154 5.991 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(I)cc1)OCc1ccccc1 ZINC000408736759 1071555009 /nfs/dbraw/zinc/55/50/09/1071555009.db2.gz HDMGSGCXJYUWBT-FQEVSTJZSA-N -1 0 768.127 5.682 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408995072 1071555170 /nfs/dbraw/zinc/55/51/70/1071555170.db2.gz ILZMOQUHPCFMHR-GLSAMTQTSA-N -1 0 625.928 5.066 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408995038 1071555259 /nfs/dbraw/zinc/55/52/59/1071555259.db2.gz KYLQNMHHKAJHQZ-ZHGFHMGHSA-N -1 0 590.657 5.202 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408994134 1071560400 /nfs/dbraw/zinc/56/04/00/1071560400.db2.gz GJSVJDBBTVUQQO-OGEXXFCLSA-N -1 0 608.672 5.227 40 0 KKABRM Cc1cccc(C)c1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408738693 1071608363 /nfs/dbraw/zinc/60/83/63/1071608363.db2.gz VBKTYRFDAPUUPO-NRFANRHFSA-N -1 0 670.285 5.694 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(F)cc1)OCc1ccccc1 ZINC000408738565 1071609240 /nfs/dbraw/zinc/60/92/40/1071609240.db2.gz SHXTUPMOVJNHGO-HXUWFJFHSA-N 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/nfs/dbraw/zinc/63/76/25/1071637625.db2.gz YJABLJZNAUAACZ-FABFSAKGSA-N -1 0 671.127 5.564 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999774 1071652053 /nfs/dbraw/zinc/65/20/53/1071652053.db2.gz XRRGRTFTUIRHKP-LKWZWFHSSA-N -1 0 593.532 6.071 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408753775 1071655233 /nfs/dbraw/zinc/65/52/33/1071655233.db2.gz HZMFIXLEXVKWSP-ARLGEPFESA-N -1 0 700.405 5.183 40 0 KKABRM Cc1cc(Br)c(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)cc1C ZINC000408998080 1071660679 /nfs/dbraw/zinc/66/06/79/1071660679.db2.gz ACLJGTIQPVDIDV-JOCHJYFZSA-N -1 0 749.181 6.457 40 0 KKABRM Cc1cc(Br)c(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OC(C)(C)C)cc1C ZINC000408997804 1071662081 /nfs/dbraw/zinc/66/20/81/1071662081.db2.gz IJKIYPCHXWOWMK-SFHVURJKSA-N -1 0 715.164 6.055 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408997731 1071662240 /nfs/dbraw/zinc/66/22/40/1071662240.db2.gz SMYOIFNUWNPTCM-POKSHJSXSA-N -1 0 620.683 5.211 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000409016098 1071669764 /nfs/dbraw/zinc/66/97/64/1071669764.db2.gz CEQSEYWWPIRDGC-LLXISZFLSA-N -1 0 772.617 5.826 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408749889 1071680981 /nfs/dbraw/zinc/68/09/81/1071680981.db2.gz JURTZZHYPQPTON-JKSUJKDBSA-N -1 0 518.060 5.818 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3s2)cc1Cl ZINC000408750194 1071678904 /nfs/dbraw/zinc/67/89/04/1071678904.db2.gz LLDBPRBXPXQTQF-DLBZAZTESA-N -1 0 518.060 5.818 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 ZINC000408749161 1071686818 /nfs/dbraw/zinc/68/68/18/1071686818.db2.gz DXAHHFOWAULQFE-IRXDYDNUSA-N -1 0 533.469 5.863 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409012622 1071683061 /nfs/dbraw/zinc/68/30/61/1071683061.db2.gz QZEVLIWNOBHBPN-FYJGNVAPSA-N -1 0 584.366 5.064 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409017176 1071704120 /nfs/dbraw/zinc/70/41/20/1071704120.db2.gz XJAKKONQBGUKEX-VCHYOVAHSA-N -1 0 506.374 5.180 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000408758361 1071705964 /nfs/dbraw/zinc/70/59/64/1071705964.db2.gz YWWNJPJZSVQIAF-PKYOQBLNSA-N -1 0 565.050 5.930 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409021784 1071721840 /nfs/dbraw/zinc/72/18/40/1071721840.db2.gz YDNHZLRNEKTSJS-PEPUGYCWSA-N -1 0 790.632 5.851 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409021649 1071722736 /nfs/dbraw/zinc/72/27/36/1071722736.db2.gz RRQRUGVZBVQFFK-ZSXMQSLNSA-N -1 0 799.687 6.888 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409035287 1071751903 /nfs/dbraw/zinc/75/19/03/1071751903.db2.gz JMEMSUFVMNCALL-PNQAETMRSA-N -1 0 721.228 5.923 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034687 1071757590 /nfs/dbraw/zinc/75/75/90/1071757590.db2.gz QSUNFRTUXRSSAA-OKMHPQNISA-N -1 0 751.652 5.642 40 0 KKABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)S2)cc1 ZINC000408773139 1071770078 /nfs/dbraw/zinc/77/00/78/1071770078.db2.gz GPUWTEMSSNVNNK-GCPBHNERSA-N -1 0 618.347 6.651 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)S2)cc1 ZINC000408773143 1071770132 /nfs/dbraw/zinc/77/01/32/1071770132.db2.gz GPUWTEMSSNVNNK-UMMPJKARSA-N -1 0 618.347 6.651 40 0 KKABRM 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/nfs/dbraw/zinc/85/43/63/1071854363.db2.gz FCOQQKJUKNRGHR-ARLGEPFESA-N -1 0 539.451 5.888 40 0 KKABRM CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408787308 1071876294 /nfs/dbraw/zinc/87/62/94/1071876294.db2.gz XBWKTDCWNBMKGD-UMKNAPPCSA-N -1 0 583.504 6.287 40 0 KKABRM CCCCN1C(=O)S/C(=C\c2cc(OCC)c(OCc3ccc(C(=O)[O-])cc3)cc2Br)C1=O ZINC000409061349 1072030446 /nfs/dbraw/zinc/03/04/46/1072030446.db2.gz DFYUQLCGLPPKBT-MTJSOVHGSA-N -1 0 534.428 5.961 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5cccc(C(=O)[O-])c5C)o4)c(=O)n32)cc1 ZINC000409078277 1072147325 /nfs/dbraw/zinc/14/73/25/1072147325.db2.gz BLBGWSWWELWJRE-PYCBVSLESA-N -1 0 605.672 5.149 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409094825 1072242903 /nfs/dbraw/zinc/24/29/03/1072242903.db2.gz ADIKNOPTIYLVIO-ZVHZXABRSA-N -1 0 597.045 5.700 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409087840 1072303465 /nfs/dbraw/zinc/30/34/65/1072303465.db2.gz HXHOBZZHMDWMEP-KEBDBYFISA-N -1 0 604.784 5.328 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409099180 1072328167 /nfs/dbraw/zinc/32/81/67/1072328167.db2.gz QTNXAQKHQIXRAS-KMBIYUNPSA-N -1 0 610.519 5.369 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)o1 ZINC000409332979 1072356361 /nfs/dbraw/zinc/35/63/61/1072356361.db2.gz SYHMGTPVZTZSNP-JAIQZWGSSA-N -1 0 541.379 5.391 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409103347 1072361006 /nfs/dbraw/zinc/36/10/06/1072361006.db2.gz GRGFBUJHSJXOOJ-WOJGMQOQSA-N -1 0 506.374 5.181 40 0 KKABRM COc1ccc([C@H]2N=C(SCc3ccc(C(=O)[O-])cc3)NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 ZINC000409332423 1072361092 /nfs/dbraw/zinc/36/10/92/1072361092.db2.gz FCVBAUCNHZSOLV-RUZDIDTESA-N -1 0 517.607 5.248 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409103062 1072362796 /nfs/dbraw/zinc/36/27/96/1072362796.db2.gz AFGJSBNVRUBDDU-JLHDDXNDSA-N -1 0 690.616 5.152 40 0 KKABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)c(C(=O)Nc2ccccc2)c1C ZINC000409113791 1072383730 /nfs/dbraw/zinc/38/37/30/1072383730.db2.gz IUNSREDBHDSBNP-UHFFFAOYSA-N -1 0 529.039 6.093 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409108213 1072409561 /nfs/dbraw/zinc/40/95/61/1072409561.db2.gz SJMKJBYOOHMYJQ-QTQKINJDSA-N -1 0 685.438 5.496 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409107951 1072411721 /nfs/dbraw/zinc/41/17/21/1072411721.db2.gz YTKHZZPABDQCDT-DFXMODJXSA-N -1 0 635.742 5.532 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)c(Cl)c1Cl ZINC000409117576 1072445996 /nfs/dbraw/zinc/44/59/96/1072445996.db2.gz PHQHRVPHDIMYOD-UHFFFAOYSA-N -1 0 537.446 5.757 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000409123885 1072469247 /nfs/dbraw/zinc/46/92/47/1072469247.db2.gz FKWGDUMHFKTSTQ-OMCISZLKSA-N -1 0 517.184 5.456 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409133523 1072497731 /nfs/dbraw/zinc/49/77/31/1072497731.db2.gz LFDHBQXSCGFKHI-OEAKJJBVSA-N -1 0 621.493 6.584 40 0 KKABRM COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409132479 1072505050 /nfs/dbraw/zinc/50/50/50/1072505050.db2.gz YCGIMECSZLXCRC-LICLKQGHSA-N -1 0 571.243 5.172 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C1=O ZINC000409130741 1072513065 /nfs/dbraw/zinc/51/30/65/1072513065.db2.gz UPFROBWBCYVFGZ-VIZOYTHASA-N -1 0 561.635 5.565 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409129878 1072516948 /nfs/dbraw/zinc/51/69/48/1072516948.db2.gz VJBAJDRDSBJZCB-OEAKJJBVSA-N -1 0 621.493 6.584 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C1=O ZINC000409143018 1072543144 /nfs/dbraw/zinc/54/31/44/1072543144.db2.gz YLVHFCDNMOYXDE-VIZOYTHASA-N -1 0 545.180 5.051 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000409145165 1072589779 /nfs/dbraw/zinc/58/97/79/1072589779.db2.gz PMTPGOVORLUFJN-CIAFOILYSA-N -1 0 542.407 5.701 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1 ZINC000409153198 1072614120 /nfs/dbraw/zinc/61/41/20/1072614120.db2.gz LRLPUIFAABCCIF-PSAPEEBNSA-N -1 0 655.128 5.864 40 0 KKABRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)c(Cl)c2)c1 ZINC000409375572 1072624142 /nfs/dbraw/zinc/62/41/42/1072624142.db2.gz MPKNGYYLBAWXKX-VXKWHMMOSA-N -1 0 574.811 5.194 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000409375573 1072624191 /nfs/dbraw/zinc/62/41/91/1072624191.db2.gz MPKNGYYLBAWXKX-YADHBBJMSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc2ccccc21 ZINC000409376973 1072626828 /nfs/dbraw/zinc/62/68/28/1072626828.db2.gz DBKYDLPMRDHSHI-DNQXCXABSA-N -1 0 552.366 5.621 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 ZINC000409372388 1072645419 /nfs/dbraw/zinc/64/54/19/1072645419.db2.gz YXHJYLQFOYZRPW-VQTJNVASSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)cc2Cl)c1 ZINC000409378884 1072673583 /nfs/dbraw/zinc/67/35/83/1072673583.db2.gz TUJAJOKOBACIQM-FCHUYYIVSA-N -1 0 574.811 5.194 40 0 KKABRM Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2Cl)cc1 ZINC000409378927 1072674076 /nfs/dbraw/zinc/67/40/76/1072674076.db2.gz SJTGXZNCDGPUOU-VXKWHMMOSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000409378617 1072675643 /nfs/dbraw/zinc/67/56/43/1072675643.db2.gz QLGPGOHPLSJZTB-UXHICEINSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1Cl ZINC000409378194 1072677771 /nfs/dbraw/zinc/67/77/71/1072677771.db2.gz NKMNRUFWGSITEF-VQTJNVASSA-N -1 0 615.647 5.884 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc21 ZINC000409377920 1072677796 /nfs/dbraw/zinc/67/77/96/1072677796.db2.gz KOKSEFYLQGEBCU-DNQXCXABSA-N -1 0 552.366 5.621 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409377926 1072677873 /nfs/dbraw/zinc/67/78/73/1072677873.db2.gz KQEUOURGSBMILE-YSMPRRRNSA-N -1 0 698.535 5.588 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)o1 ZINC000409386666 1072686121 /nfs/dbraw/zinc/68/61/21/1072686121.db2.gz RCHTYEMXRGYLLC-KEBDBYFISA-N -1 0 562.383 5.887 40 0 KKABRM CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409159476 1072689154 /nfs/dbraw/zinc/68/91/54/1072689154.db2.gz MPQYBDGFQVVOON-QPJBPQEWSA-N -1 0 637.110 5.207 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386231 1072689197 /nfs/dbraw/zinc/68/91/97/1072689197.db2.gz RLWUOWDDTQVAHC-FBHDLOMBSA-N -1 0 517.918 5.594 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385312 1072694410 /nfs/dbraw/zinc/69/44/10/1072694410.db2.gz JIWPUEUAPJMGHX-MTJSOVHGSA-N -1 0 570.092 6.061 40 0 KKABRM CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n21 ZINC000409158278 1072695034 /nfs/dbraw/zinc/69/50/34/1072695034.db2.gz KVLBONNRNIOJJI-IEIVDPGYSA-N -1 0 664.736 5.691 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)[O-])cc1C ZINC000409384800 1072696177 /nfs/dbraw/zinc/69/61/77/1072696177.db2.gz FSKRCXNNDIEXEW-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2Br)cc1 ZINC000409384674 1072697017 /nfs/dbraw/zinc/69/70/17/1072697017.db2.gz DOQYPCNBFDAZGC-NDENLUEZSA-N -1 0 638.334 5.538 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384319 1072700271 /nfs/dbraw/zinc/70/02/71/1072700271.db2.gz AXAMKQUTNRKKMR-QRVIBDJDSA-N -1 0 563.701 6.024 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409380733 1072716456 /nfs/dbraw/zinc/71/64/56/1072716456.db2.gz CGLXJKXFKVSKPY-PMACEKPBSA-N -1 0 682.751 6.614 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(I)cc1 ZINC000409380614 1072717273 /nfs/dbraw/zinc/71/72/73/1072717273.db2.gz ADTUSSXTAJCWFM-UXHICEINSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409379920 1072721077 /nfs/dbraw/zinc/72/10/77/1072721077.db2.gz CFJOBMLCOUMQDL-NHCUHLMSSA-N -1 0 583.437 5.507 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c(C)c1 ZINC000409389425 1072733396 /nfs/dbraw/zinc/73/33/96/1072733396.db2.gz YVLOEMJZNPYONP-FGZHOGPDSA-N -1 0 597.464 5.815 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000409388774 1072735593 /nfs/dbraw/zinc/73/55/93/1072735593.db2.gz WYGBYIGDMVAMEG-UXHICEINSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cccc(Br)c4)C3=O)o2)cc1Cl ZINC000409172004 1072736748 /nfs/dbraw/zinc/73/67/48/1072736748.db2.gz AOVRWSJMIRCZAT-GRSHGNNSSA-N -1 0 518.772 6.297 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387874 1072740801 /nfs/dbraw/zinc/74/08/01/1072740801.db2.gz XSBWCRIWBSORMF-MTJSOVHGSA-N -1 0 553.637 5.547 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387364 1072744174 /nfs/dbraw/zinc/74/41/74/1072744174.db2.gz VYHYSWIVMKYKJY-NHDPSOOVSA-N -1 0 570.092 6.061 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409387347 1072744256 /nfs/dbraw/zinc/74/42/56/1072744256.db2.gz VUUOJUQNBUDKNJ-SRZZPIQSSA-N -1 0 572.389 5.342 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2Cl)c1 ZINC000409412559 1072787110 /nfs/dbraw/zinc/78/71/10/1072787110.db2.gz XMWGFUYOVRHLLI-UHFFFAOYSA-N -1 0 518.466 5.373 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1cc(Cl)ccc1Cl ZINC000409182766 1072788910 /nfs/dbraw/zinc/78/89/10/1072788910.db2.gz OBOCTYFZJHPWDI-UHFFFAOYSA-N -1 0 526.250 5.902 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c1 ZINC000409412197 1072790525 /nfs/dbraw/zinc/79/05/25/1072790525.db2.gz TVYRBUOYFAKKJF-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c1 ZINC000409411225 1072796564 /nfs/dbraw/zinc/79/65/64/1072796564.db2.gz UYZHLROAKHPKEQ-UHFFFAOYSA-N -1 0 509.480 5.766 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c1)CCCC2 ZINC000409410775 1072800617 /nfs/dbraw/zinc/80/06/17/1072800617.db2.gz PRQYQJHEJQLUSD-UHFFFAOYSA-N -1 0 533.071 5.737 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)ccc1Cl ZINC000409410518 1072803397 /nfs/dbraw/zinc/80/33/97/1072803397.db2.gz XVWNXQMOOUIWMD-UHFFFAOYSA-N -1 0 624.955 6.809 40 0 KKABRM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000409410529 1072803607 /nfs/dbraw/zinc/80/36/07/1072803607.db2.gz NQZHEQNNONOICK-UHFFFAOYSA-N -1 0 550.102 5.040 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1Cl ZINC000409410236 1072805953 /nfs/dbraw/zinc/80/59/53/1072805953.db2.gz LQZDYDFSDOQLCJ-UHFFFAOYSA-N -1 0 523.079 6.994 40 0 KKABRM Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)cc2)cc1 ZINC000409179954 1072806639 /nfs/dbraw/zinc/80/66/39/1072806639.db2.gz QWQISONBTALWRY-UHFFFAOYSA-N -1 0 584.119 5.835 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4)c3)cc2)cc1 ZINC000409409863 1072808617 /nfs/dbraw/zinc/80/86/17/1072808617.db2.gz RJQUDWHQRNYYGP-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)cc2)cc1Cl ZINC000409409853 1072808861 /nfs/dbraw/zinc/80/88/61/1072808861.db2.gz JNIQOGPWUAXPRZ-UHFFFAOYSA-N -1 0 611.356 5.814 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c1 ZINC000409408515 1072815887 /nfs/dbraw/zinc/81/58/87/1072815887.db2.gz DFBNZGOHBXAIPY-UHFFFAOYSA-N -1 0 526.058 5.764 40 0 KKABRM CC(=O)O[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000252679858 1072835100 /nfs/dbraw/zinc/83/51/00/1072835100.db2.gz SFIVNCSFGSWUOR-OBJCRARUSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C ZINC000253632968 1072842864 /nfs/dbraw/zinc/84/28/64/1072842864.db2.gz JTZZSQYMACOLNN-JMSVMWJJSA-N -1 0 749.956 5.254 40 0 fda KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409194216 1072846044 /nfs/dbraw/zinc/84/60/44/1072846044.db2.gz PESPCMSAWOKRJW-CIAFOILYSA-N -1 0 574.836 6.629 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409216644 1072945452 /nfs/dbraw/zinc/94/54/52/1072945452.db2.gz NABQTZWXTXGRRC-SRZZPIQSSA-N -1 0 574.836 6.629 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409229745 1073018301 /nfs/dbraw/zinc/01/83/01/1073018301.db2.gz UNTFASCHNAQTBC-MFKUBSTISA-N -1 0 562.600 5.046 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409234027 1073052327 /nfs/dbraw/zinc/05/23/27/1073052327.db2.gz XWOWTVGNVFGVSI-ZVHZXABRSA-N -1 0 641.496 5.809 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409243904 1073090754 /nfs/dbraw/zinc/09/07/54/1073090754.db2.gz YVUBBIBIZZEWGW-DEDYPNTBSA-N -1 0 550.427 5.198 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409243340 1073092757 /nfs/dbraw/zinc/09/27/57/1073092757.db2.gz VTMLLZVNJBMTMD-YDZHTSKRSA-N -1 0 558.439 6.906 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409240939 1073105243 /nfs/dbraw/zinc/10/52/43/1073105243.db2.gz MHCPYSSQWCEMAO-ZMOGYAJESA-N -1 0 550.564 5.177 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409238684 1073118425 /nfs/dbraw/zinc/11/84/25/1073118425.db2.gz NKNDZTOYCVVEFF-YDZHTSKRSA-N -1 0 612.420 5.368 40 0 KKABRM Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Br)c3)C2=O)c1 ZINC000409250362 1073135496 /nfs/dbraw/zinc/13/54/96/1073135496.db2.gz NKBDVISMDQZFKD-LPYMAVHISA-N -1 0 521.367 5.128 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409251653 1073191889 /nfs/dbraw/zinc/19/18/89/1073191889.db2.gz VLGLYXJFHIRVDZ-DEDYPNTBSA-N -1 0 550.427 5.198 40 0 KKABRM CCCCCCC(CCCCCC)N1C(=O)C2=C3C4=C(C=C[C@@H]3C1=O)c1ccc3c5c(ccc(c15)[C@@H]4C=C2)C(=O)N([C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C3=O ZINC001585333474 1073198689 /nfs/dbraw/zinc/19/86/89/1073198689.db2.gz AUDKXWFOWZHTLZ-ASBIITKYSA-N -1 0 761.919 9.194 40 0 KKABRM Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000409268783 1073282162 /nfs/dbraw/zinc/28/21/62/1073282162.db2.gz AJEHQWOBKGTEER-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2[C@H](O)C=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)[O-] ZINC000252515055 291536072 /nfs/dbraw/zinc/53/60/72/291536072.db2.gz GKZSILIAFXNPRA-LATFKMRQSA-N -1 0 514.747 6.631 40 0 biogenic,in-vitro KKABRM CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C ZINC000255206396 291537366 /nfs/dbraw/zinc/53/73/66/291537366.db2.gz DLBLMTCYISHWGP-KOCSMGCBSA-N -1 0 512.731 6.861 40 0 biogenic,in-vitro KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634174 195479458 /nfs/dbraw/zinc/47/94/58/195479458.db2.gz RSFFWWLHGVJEJB-UCQKPKSFSA-N -1 0 665.912 7.168 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634372 195480223 /nfs/dbraw/zinc/48/02/23/195480223.db2.gz QHNWYRMJXWTIGA-IWIPYMOSSA-N -1 0 556.471 7.077 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634607 195481167 /nfs/dbraw/zinc/48/11/67/195481167.db2.gz SIAWKCYOZAASQJ-MTJSOVHGSA-N -1 0 578.271 7.603 40 0 KKABRM O=C([O-])C(=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634994 195482713 /nfs/dbraw/zinc/48/27/13/195482713.db2.gz WFOBHFYEVSVPJC-QRVIBDJDSA-N -1 0 547.999 6.075 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408635187 195483738 /nfs/dbraw/zinc/48/37/38/195483738.db2.gz XUQRTRQZCFYEFW-MTJSOVHGSA-N -1 0 546.826 7.049 40 0 KKABRM Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1 ZINC000012603379 291989640 /nfs/dbraw/zinc/98/96/40/291989640.db2.gz DFSMMOOWXQBSML-UYAOXDASSA-N -1 0 500.437 5.205 40 0 biogenic,in-vitro KKABRM O=C(Nc1cccc(Cl)c1Cl)Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1S(=O)(=O)[O-] ZINC000001761774 551694381 /nfs/dbraw/zinc/69/43/81/551694381.db2.gz DFHNNQYGNHQORG-UHFFFAOYSA-N -1 0 522.193 6.983 40 0 KKABRM O=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)nc2ccc(Br)cc21 ZINC000001790019 551701498 /nfs/dbraw/zinc/70/14/98/551701498.db2.gz ICTOQERLSMQDAE-UHFFFAOYSA-N -1 0 530.218 7.660 40 0 KKABRM O=C(Nc1cc(C(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl)c1cc(Br)cc(Br)c1[O-] ZINC000001919879 551734290 /nfs/dbraw/zinc/73/42/90/551734290.db2.gz DEJFKJWSPJCZGD-UHFFFAOYSA-N -1 0 578.471 7.361 40 0 KKABRM CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(-c5cc(Cl)ccc5Cl)o4)[C@@H]3C2=O)cc1 ZINC000002414410 552114217 /nfs/dbraw/zinc/11/42/17/552114217.db2.gz WTJIPHOSJJPFAA-QKDODKLFSA-N -1 0 549.410 6.703 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(O)cc1 ZINC000003328336 552358321 /nfs/dbraw/zinc/35/83/21/552358321.db2.gz AOWSHRMSEHOBMO-UHFFFAOYSA-N -1 0 515.389 5.041 40 0 KKABRM CCCc1c(O)c(C(C)=O)ccc1SCCCOc1ccc(C(C)=O)c(OCCCC(=O)[O-])c1CCC ZINC000003796820 552418396 /nfs/dbraw/zinc/41/83/96/552418396.db2.gz KPWYNAGOBXLMSE-UHFFFAOYSA-N -1 0 530.683 6.507 40 0 investigational KKABRM O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000003874852 552421356 /nfs/dbraw/zinc/42/13/56/552421356.db2.gz LMXYVLFTZRPNRV-XCVCLJGOSA-N -1 0 520.946 5.015 40 0 in-vitro KKABRM Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005179479 552494209 /nfs/dbraw/zinc/49/42/09/552494209.db2.gz IELOKBJPULMYRW-LOTJKCTMSA-N -1 0 530.790 8.905 40 0 endogenous,in-man KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000006489042 552595191 /nfs/dbraw/zinc/59/51/91/552595191.db2.gz IRHKDLUEMAOPDB-JGTYQCAFSA-N -1 0 583.449 5.063 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000008400682 553005220 /nfs/dbraw/zinc/00/52/20/553005220.db2.gz XSYFDYWQNIHTGU-OYKKKHCWSA-N -1 0 625.497 6.108 40 0 KKABRM Cc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1 ZINC000008454587 553069382 /nfs/dbraw/zinc/06/93/82/553069382.db2.gz DORLHZVCQKOOCN-RYEDAFBESA-N -1 0 586.696 5.728 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C(c2cccc3ccccc32)C[C@H]1c1ccccc1 ZINC000008454900 553070027 /nfs/dbraw/zinc/07/00/27/553070027.db2.gz FGOVVGJWSQIOPC-PIZZNKLWSA-N -1 0 607.468 5.273 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccc(F)cc1 ZINC000008810917 553148802 /nfs/dbraw/zinc/14/88/02/553148802.db2.gz KPYCUHVEMCENAJ-UHFFFAOYSA-N -1 0 514.937 6.464 40 0 KKABRM CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000010111000 553328168 /nfs/dbraw/zinc/32/81/68/553328168.db2.gz SNEBNZPBJDQGJX-UHFFFAOYSA-N -1 0 501.048 5.519 40 0 KKABRM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000012648329 553409148 /nfs/dbraw/zinc/40/91/48/553409148.db2.gz YZKHTBWOPFULRK-IZLXSDGUSA-N -1 0 528.605 5.560 40 0 KKABRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4ccc(OC)cc4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000013647591 553480134 /nfs/dbraw/zinc/48/01/34/553480134.db2.gz KUWUBVXHHKKTIG-QIBDARBMSA-N -1 0 506.558 5.077 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000014153491 553503376 /nfs/dbraw/zinc/50/33/76/553503376.db2.gz VYGVOEMQWDLMOP-OAQYLSRUSA-N -1 0 513.619 5.539 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000014153493 553503396 /nfs/dbraw/zinc/50/33/96/553503396.db2.gz VYGVOEMQWDLMOP-NRFANRHFSA-N -1 0 513.619 5.539 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1 ZINC000014153673 553503634 /nfs/dbraw/zinc/50/36/34/553503634.db2.gz SHASPMVBNZMZDS-UHFFFAOYSA-N -1 0 500.664 6.588 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c(C)c1 ZINC000014155438 553505106 /nfs/dbraw/zinc/50/51/06/553505106.db2.gz FHRJFIXDZAOHFY-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000014274039 553506990 /nfs/dbraw/zinc/50/69/90/553506990.db2.gz YVPDTIZTSWYJOV-UHFFFAOYSA-N -1 0 512.060 5.613 40 0 KKABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000014276413 553509300 /nfs/dbraw/zinc/50/93/00/553509300.db2.gz DCTZFIYIYFUZPH-WYMLVPIESA-N -1 0 510.044 5.450 40 0 KKABRM CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017782872 553599580 /nfs/dbraw/zinc/59/95/80/553599580.db2.gz POKKWNDGYCCNNY-HJOGWXRNSA-N -1 0 505.412 5.798 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000018182290 553608102 /nfs/dbraw/zinc/60/81/02/553608102.db2.gz NVXWALLRGFWALS-KCHLEUMXSA-N -1 0 516.594 5.324 40 0 KKABRM COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCCCC(=O)[O-])cc2)cc1 ZINC000071788095 553637525 /nfs/dbraw/zinc/63/75/25/553637525.db2.gz ATSBBCSRXRUCQF-YTTGMZPUSA-N -1 0 537.612 6.567 40 0 KKABRM CN(C(=O)OC(C)(C)C)c1ccccc1C(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071788123 553637688 /nfs/dbraw/zinc/63/76/88/553637688.db2.gz KQKHWDVZCOIJQI-NDEPHWFRSA-N -1 0 601.700 5.950 40 0 KKABRM Cc1ccc(C(NC(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000071788109 553637727 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565.449 5.868 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101135002 554651195 /nfs/dbraw/zinc/65/11/95/554651195.db2.gz SGYNSRYDTADTRE-PKTNWEFCSA-N -1 0 516.594 5.324 40 0 KKABRM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@]2(C1)S/C(=C\c1cccs1)C(=O)N2c1nc2ccccc2s1 ZINC000101652444 554817155 /nfs/dbraw/zinc/81/71/55/554817155.db2.gz OCFHQTCIANHAND-NIQJEMAJSA-N -1 0 554.700 5.665 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1cccs1 ZINC000101935991 554851970 /nfs/dbraw/zinc/85/19/70/554851970.db2.gz CAFPQJOSWRNKKS-QFDNUGPTSA-N -1 0 617.104 5.609 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102749201 555043380 /nfs/dbraw/zinc/04/33/80/555043380.db2.gz FHDYXOUHSLSYQA-SSBOKUKZSA-N -1 0 530.621 5.714 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)[O-])C(C)(C)[C@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000102806955 555073501 /nfs/dbraw/zinc/07/35/01/555073501.db2.gz UWRNPJWINMCXCL-VNBBYZOLSA-N -1 0 590.845 8.801 40 0 KKABRM Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102942105 555170340 /nfs/dbraw/zinc/17/03/40/555170340.db2.gz NLRGCVWODUBTCB-UFHPHHKVSA-N -1 0 556.412 6.138 40 0 KKABRM Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C([O-])=CC(=O)C(=O)Nc1c(C)cc(Br)cc1C ZINC000102956912 555174127 /nfs/dbraw/zinc/17/41/27/555174127.db2.gz XTAHLTAHHMODKR-UHFFFAOYSA-N -1 0 613.537 7.131 40 0 KKABRM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000102980515 555187695 /nfs/dbraw/zinc/18/76/95/555187695.db2.gz GWGHYOBSEXVFNQ-SQHAQQRYSA-N -1 0 520.566 5.676 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000103787689 555478392 /nfs/dbraw/zinc/47/83/92/555478392.db2.gz QGNQAULOWBPBMZ-NULZLWRNSA-N -1 0 548.595 5.416 40 0 KKABRM CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000118913944 560045492 /nfs/dbraw/zinc/04/54/92/560045492.db2.gz QZUORFHTBYGMJJ-LONYCRJFSA-N -1 0 534.690 5.161 40 0 biogenic,in-vitro KKABRM C/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c32)C1=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000072320142 571360907 /nfs/dbraw/zinc/36/09/07/571360907.db2.gz KSZSKZKYKHSXLE-GNXDPCFTSA-N -1 0 594.745 6.385 40 0 biogenic,in-vitro KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104029449 571371447 /nfs/dbraw/zinc/37/14/47/571371447.db2.gz KSSJCSFDBIAIEP-OIUASMPBSA-N -1 0 625.102 5.948 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000104299175 571378706 /nfs/dbraw/zinc/37/87/06/571378706.db2.gz IBPKIRNHZBCYQG-UHFFFAOYSA-N -1 0 601.832 7.008 40 0 KKABRM O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000104406786 571380906 /nfs/dbraw/zinc/38/09/06/571380906.db2.gz JZAGHPHPHSCOGC-UHFFFAOYSA-N -1 0 553.467 7.180 40 0 KKABRM COc1ccc(C(SCCOCCOCCOCCOCCC(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000104530275 571381342 /nfs/dbraw/zinc/38/13/42/571381342.db2.gz HHZQVHHLYOFNAK-UHFFFAOYSA-N -1 0 554.705 5.261 40 0 KKABRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(-c5cccc(C(=O)[O-])c5)o4)c(=O)n31)c1ccccc1CC2 ZINC000104654867 571383415 /nfs/dbraw/zinc/38/34/15/571383415.db2.gz JFLOLDKHVUOMJE-JLHDDXNDSA-N -1 0 560.631 5.286 40 0 KKABRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cc(Cl)cc(Cl)c4[O-])c(=O)n31)c1ccccc1CC2 ZINC000104655032 571383561 /nfs/dbraw/zinc/38/35/61/571383561.db2.gz XFSROWBPMRLVNU-VVNKCDPRSA-N -1 0 535.452 5.340 40 0 KKABRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cc(Cl)cc(Cl)c4[O-])c(=O)n31)c1ccccc1CC2 ZINC000104655037 571383563 /nfs/dbraw/zinc/38/35/63/571383563.db2.gz XFSROWBPMRLVNU-PLQXQRLBSA-N -1 0 535.452 5.340 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000222683119 571383932 /nfs/dbraw/zinc/38/39/32/571383932.db2.gz YKXBRYJTTSGHSN-QGZVFWFLSA-N -1 0 501.004 5.020 40 0 KKABRM Cn1c2ccccc2c([O-])c(C(=O)C[C@@H](Nc2cccc3cccc(N)c32)c2ccc3c(c2)OCO3)c1=O ZINC000104827665 571386818 /nfs/dbraw/zinc/38/68/18/571386818.db2.gz MAKHDQXFWHAQPV-JOCHJYFZSA-N -1 0 507.546 5.134 40 0 KKABRM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000104867073 571387085 /nfs/dbraw/zinc/38/70/85/571387085.db2.gz KBLNZYVQVWAZRK-OLZOCXBDSA-N -1 0 586.255 6.810 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000105304508 571393253 /nfs/dbraw/zinc/39/32/53/571393253.db2.gz ACUPOCDADRJVGN-UHFFFAOYSA-N -1 0 526.485 5.307 40 0 KKABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000105308321 571395003 /nfs/dbraw/zinc/39/50/03/571395003.db2.gz DZAHITKFDDGPSX-UHFFFAOYSA-N -1 0 532.478 5.958 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cccc(OCc2ccccc2)c1 ZINC000105311148 571396598 /nfs/dbraw/zinc/39/65/98/571396598.db2.gz UCRXWFGIDSSWJI-UHFFFAOYSA-N -1 0 536.245 5.623 40 0 KKABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000105315579 571399093 /nfs/dbraw/zinc/39/90/93/571399093.db2.gz SHESIXNEGWLRMJ-FMIVXFBMSA-N -1 0 544.489 6.104 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c1 ZINC000105329648 571403351 /nfs/dbraw/zinc/40/33/51/571403351.db2.gz CCFMFQHQBKPTAN-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2[C@@H]1CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3 ZINC000105366025 571404416 /nfs/dbraw/zinc/40/44/16/571404416.db2.gz VGKCTPZQAGVLMW-XMBDMYIASA-N -1 0 542.801 7.653 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000105500008 571406245 /nfs/dbraw/zinc/40/62/45/571406245.db2.gz NDKKFLGCJKSZBD-MVQVQHCTSA-N -1 0 613.917 5.082 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc2Cl)c1 ZINC000106023206 571411028 /nfs/dbraw/zinc/41/10/28/571411028.db2.gz OTFWYDUMUPWAPV-UHFFFAOYSA-N -1 0 523.998 5.225 40 0 KKABRM O=C1S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000106685373 571413626 /nfs/dbraw/zinc/41/36/26/571413626.db2.gz OXDYAFJQQZAWJM-AUWJEWJLSA-N -1 0 503.599 5.807 40 0 KKABRM CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000107623914 571420510 /nfs/dbraw/zinc/42/05/10/571420510.db2.gz HJJBRWUGIAWMEO-UHFFFAOYSA-N -1 0 612.173 6.154 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000107997156 571421940 /nfs/dbraw/zinc/42/19/40/571421940.db2.gz QWKVESBOHCIHQJ-UHFFFAOYSA-N -1 0 542.038 5.194 40 0 KKABRM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057315 571426737 /nfs/dbraw/zinc/42/67/37/571426737.db2.gz PGQIIJXDFIJNPP-VWLOTQADSA-N -1 0 511.087 6.518 40 0 KKABRM CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057400 571426765 /nfs/dbraw/zinc/42/67/65/571426765.db2.gz JDNYPPNBSOZMLG-RUZDIDTESA-N -1 0 511.087 6.518 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)c1C ZINC000223063327 571427110 /nfs/dbraw/zinc/42/71/10/571427110.db2.gz AUDJCDKWVWDIRQ-UHFFFAOYSA-N -1 0 513.059 5.236 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c1C ZINC000108931163 571427662 /nfs/dbraw/zinc/42/76/62/571427662.db2.gz HCQLRMYRJNXLGA-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000109054091 571428309 /nfs/dbraw/zinc/42/83/09/571428309.db2.gz VLMHHVHFVCJWJA-UHFFFAOYSA-N -1 0 560.119 5.997 40 0 KKABRM CC(=O)OCCCCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(=O)CCC(=O)[O-])CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000118918185 571444515 /nfs/dbraw/zinc/44/45/15/571444515.db2.gz FWWDAIDZGHJROP-QEYPUYGFSA-N -1 0 544.729 6.438 40 0 KKABRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000118919048 571445560 /nfs/dbraw/zinc/44/55/60/571445560.db2.gz ATIQTHDLWUOXDT-QXSKNSMRSA-N -1 0 576.734 5.584 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2C)cc1 ZINC000139717950 571453654 /nfs/dbraw/zinc/45/36/54/571453654.db2.gz MRQNGSWPLCXEJL-UHFFFAOYSA-N -1 0 540.685 6.885 40 0 KKABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C ZINC000139818017 571453972 /nfs/dbraw/zinc/45/39/72/571453972.db2.gz OMSXHLDSXZYKTC-FQEVSTJZSA-N -1 0 550.468 5.161 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c2ccc(C(C)C)cc2)cc1 ZINC000140027756 571454454 /nfs/dbraw/zinc/45/44/54/571454454.db2.gz BFHCSKPRRVIZDX-UHFFFAOYSA-N -1 0 578.716 5.148 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000140038354 571454557 /nfs/dbraw/zinc/45/45/57/571454557.db2.gz DHUSITPRJSANRK-UHFFFAOYSA-N -1 0 598.706 5.530 40 0 KKABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br ZINC000150341486 571458179 /nfs/dbraw/zinc/45/81/79/571458179.db2.gz DRPSPEVSDBTDEJ-UHFFFAOYSA-N -1 0 756.923 5.088 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000150341719 571458251 /nfs/dbraw/zinc/45/82/51/571458251.db2.gz OMVSZSGYLSYOAQ-DUXPYHPUSA-N -1 0 647.059 5.427 40 0 KKABRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000150342349 571458545 /nfs/dbraw/zinc/45/85/45/571458545.db2.gz ZDGBAXLQHFSULO-UHFFFAOYSA-N -1 0 642.256 5.239 40 0 KKABRM Cc1cccc(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c1C ZINC000150345738 571460090 /nfs/dbraw/zinc/46/00/90/571460090.db2.gz OVELNGSMQMDFQU-QFIPXVFZSA-N -1 0 670.285 5.694 40 0 KKABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)c1 ZINC000150353183 571462619 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5.899 40 0 KKABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000225747921 572059950 /nfs/dbraw/zinc/05/99/50/572059950.db2.gz FLOGQCKRUMDMIF-UHFFFAOYSA-N -1 0 517.445 5.808 40 0 KKABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 ZINC000225793782 572069645 /nfs/dbraw/zinc/06/96/45/572069645.db2.gz OANWUXOIUJOJFT-UHFFFAOYSA-N -1 0 587.506 7.020 40 0 KKABRM C[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1 ZINC000225800211 572071120 /nfs/dbraw/zinc/07/11/20/572071120.db2.gz AABHLJNELZNAPI-IBGZPJMESA-N -1 0 578.115 6.057 40 0 KKABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)N1CCCCC1 ZINC000225804030 572071573 /nfs/dbraw/zinc/07/15/73/572071573.db2.gz DQCVIMDENAABJC-UHFFFAOYSA-N -1 0 542.082 5.192 40 0 KKABRM O=c1sc2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)ccc2n1Cc1ccccc1Cl ZINC000225803998 572071633 /nfs/dbraw/zinc/07/16/33/572071633.db2.gz GGMPOWDUOQUWRP-UHFFFAOYSA-N -1 0 523.035 6.358 40 0 KKABRM CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c([O-])c(Br)c1 ZINC000261362391 572104130 /nfs/dbraw/zinc/10/41/30/572104130.db2.gz JEQVVNUTDBIGQD-LJQANCHMSA-O -1 0 553.300 5.622 40 0 KKABRM O=C([O-])C(Oc1ccc(-c2ccc(Cl)c(F)c2)cc1)Oc1ccc(-c2ccc(Cl)c(F)c2)cc1 ZINC000226086616 572133257 /nfs/dbraw/zinc/13/32/57/572133257.db2.gz CUXFGPYTWZZCIB-UHFFFAOYSA-N -1 0 501.312 7.474 40 0 KKABRM CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)[O-])CC1 ZINC000299754545 572134121 /nfs/dbraw/zinc/13/41/21/572134121.db2.gz KSPXRTYMEVDHAB-IXZZTKGJSA-N -1 0 710.720 7.723 40 0 KKABRM CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@H](C(=O)[O-])COC2(C)C)cc1 ZINC000301054638 572143100 /nfs/dbraw/zinc/14/31/00/572143100.db2.gz DNJYPUYQFPFOKS-WDYNHAJCSA-N -1 0 586.685 5.362 40 0 KKABRM CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-] ZINC000306146949 572144948 /nfs/dbraw/zinc/14/49/48/572144948.db2.gz QECBVZBMGUAZDL-TXLWIESYSA-N -1 0 526.714 6.395 40 0 biogenic,in-vitro KKABRM [O-]c1c(Cl)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)cc1Cl ZINC000328988500 572148332 /nfs/dbraw/zinc/14/83/32/572148332.db2.gz IHCGZDVHYKDOIP-UHFFFAOYSA-N -1 0 513.347 6.387 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1Cl ZINC000408543377 572212781 /nfs/dbraw/zinc/21/27/81/572212781.db2.gz DAKKOXMDUQZIQN-UHFFFAOYSA-N -1 0 534.037 5.632 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)cc1 ZINC000408543916 572214262 /nfs/dbraw/zinc/21/42/62/572214262.db2.gz GAFFWQHDMFFXBJ-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1 ZINC000408545537 572219497 /nfs/dbraw/zinc/21/94/97/572219497.db2.gz UKIWXYKYSUKJNS-UHFFFAOYSA-N -1 0 517.356 6.682 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)cc1C ZINC000408545745 572220640 /nfs/dbraw/zinc/22/06/40/572220640.db2.gz NTTVEMQLRXIKPA-NRFANRHFSA-N -1 0 562.091 6.501 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c1 ZINC000408545752 572220768 /nfs/dbraw/zinc/22/07/68/572220768.db2.gz NWPYHJHBALFVSY-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c1 ZINC000408546105 572222180 /nfs/dbraw/zinc/22/21/80/572222180.db2.gz QRJPFFMRTKJIHM-UHFFFAOYSA-N -1 0 511.800 5.912 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c1 ZINC000408546229 572222630 /nfs/dbraw/zinc/22/26/30/572222630.db2.gz RQOVCLBHKRGCQT-UHFFFAOYSA-N -1 0 514.047 5.396 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)c1 ZINC000408546638 572223638 /nfs/dbraw/zinc/22/36/38/572223638.db2.gz GIZZYAHMADWMRT-UHFFFAOYSA-N -1 0 532.493 5.682 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000408546625 572223763 /nfs/dbraw/zinc/22/37/63/572223763.db2.gz GDFMVJFPMSXAGY-UHFFFAOYSA-N -1 0 514.047 5.540 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)ccc2Cl)c1 ZINC000408546816 572224100 /nfs/dbraw/zinc/22/41/00/572224100.db2.gz WGFMQNUBORTAOO-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)cc1C ZINC000408546793 572224173 /nfs/dbraw/zinc/22/41/73/572224173.db2.gz VXHYYRXDMLXVKA-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c(C)c1 ZINC000408547316 572225304 /nfs/dbraw/zinc/22/53/04/572225304.db2.gz IIHCLJIRWSJIJE-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)cc1C ZINC000408547381 572225831 /nfs/dbraw/zinc/22/58/31/572225831.db2.gz IZJVQWLNHKNBLD-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)ccc1Cl ZINC000408547665 572226173 /nfs/dbraw/zinc/22/61/73/572226173.db2.gz KXHLRIJKJPSRTJ-UHFFFAOYSA-N -1 0 507.395 5.450 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)c(OC)c1 ZINC000408549023 572230365 /nfs/dbraw/zinc/23/03/65/572230365.db2.gz VUAKOKOIIBENEH-UHFFFAOYSA-N -1 0 653.823 5.377 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408557120 572244439 /nfs/dbraw/zinc/24/44/39/572244439.db2.gz LDNCXEHWDLITSK-UHFFFAOYSA-N -1 0 508.983 6.194 40 0 KKABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000408560788 572247815 /nfs/dbraw/zinc/24/78/15/572247815.db2.gz PYJMHHZNTZBEOQ-UHFFFAOYSA-N -1 0 515.802 5.717 40 0 KKABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O ZINC000408594150 572269500 /nfs/dbraw/zinc/26/95/00/572269500.db2.gz SNYNIVLNENGTIG-PJQLUOCWSA-N -1 0 579.028 5.075 40 0 KKABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccccc1F ZINC000408598301 572272091 /nfs/dbraw/zinc/27/20/91/572272091.db2.gz YXCKKKUNRPRQAZ-UHFFFAOYSA-N -1 0 516.900 5.950 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c1)CCC2 ZINC000408603908 572273894 /nfs/dbraw/zinc/27/38/94/572273894.db2.gz GJXHMLWOCUSZTK-UHFFFAOYSA-N -1 0 505.017 5.120 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc(C)cc1 ZINC000408606272 572274715 /nfs/dbraw/zinc/27/47/15/572274715.db2.gz HZMAKQDAYPNQGC-UHFFFAOYSA-N -1 0 517.363 5.888 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000408607245 572275061 /nfs/dbraw/zinc/27/50/61/572275061.db2.gz JHHTXVXZXXUOEE-UHFFFAOYSA-N -1 0 558.199 6.496 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc(Br)cc1 ZINC000408607195 572275067 /nfs/dbraw/zinc/27/50/67/572275067.db2.gz IVYBOLFDSISOOX-UHFFFAOYSA-N -1 0 568.205 5.952 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc(C)cc1 ZINC000408608464 572275532 /nfs/dbraw/zinc/27/55/32/572275532.db2.gz LRSAQNZVTZDGDA-UHFFFAOYSA-N -1 0 503.336 5.498 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc2Cl)c(C)c1 ZINC000408611368 572276536 /nfs/dbraw/zinc/27/65/36/572276536.db2.gz UCYCLADACORUKC-UHFFFAOYSA-N -1 0 553.467 6.894 40 0 KKABRM COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c(OC)cc1Cl ZINC000408621115 572281473 /nfs/dbraw/zinc/28/14/73/572281473.db2.gz ODIQOYGAGYGDNO-UHFFFAOYSA-N -1 0 509.411 5.681 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1OC ZINC000408628063 572284659 /nfs/dbraw/zinc/28/46/59/572284659.db2.gz SLMHTZVBIIUAFO-UHFFFAOYSA-N -1 0 608.116 5.691 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1OC ZINC000408629677 572285240 /nfs/dbraw/zinc/28/52/40/572285240.db2.gz GDNJPWNNPNCLKF-UHFFFAOYSA-N -1 0 608.116 5.691 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1Cl ZINC000408630201 572285853 /nfs/dbraw/zinc/28/58/53/572285853.db2.gz PHHRUBMXTIHXRB-UHFFFAOYSA-N -1 0 512.031 5.328 40 0 KKABRM CCn1c(S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630693 572286394 /nfs/dbraw/zinc/28/63/94/572286394.db2.gz AHNRNPVBQQEJHS-WGARJPEWSA-N -1 0 626.529 6.550 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630730 572286397 /nfs/dbraw/zinc/28/63/97/572286397.db2.gz AQFPJZLWZQPZMM-IWIPYMOSSA-N -1 0 540.016 6.563 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630679 572286425 /nfs/dbraw/zinc/28/64/25/572286425.db2.gz ABISVWXCWIJPRF-XYGWBWBKSA-N -1 0 536.053 6.732 40 0 KKABRM Cc1nnc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])o1 ZINC000408630739 572286580 /nfs/dbraw/zinc/28/65/80/572286580.db2.gz CHCIATVXMZWJLW-PXNMLYILSA-N -1 0 620.206 5.384 40 0 KKABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])o1 ZINC000408630759 572286593 /nfs/dbraw/zinc/28/65/93/572286593.db2.gz CMICQGBWTPECQJ-IDUWFGFVSA-N -1 0 516.200 6.244 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c3cccc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])o1 ZINC000408630772 572286615 /nfs/dbraw/zinc/28/66/15/572286615.db2.gz AXCZMKFJIFXTIH-HMAPJEAMSA-N -1 0 517.994 7.073 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)[O-])n[nH]1 ZINC000408631380 572287462 /nfs/dbraw/zinc/28/74/62/572287462.db2.gz IDBHNJJUVNEQCU-YVNNLAQVSA-N -1 0 562.862 7.237 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)C(=O)[O-])o2)c1 ZINC000408631407 572287548 /nfs/dbraw/zinc/28/75/48/572287548.db2.gz DSXBSYMNGJSNAQ-KSEXSDGBSA-N -1 0 559.427 6.857 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631422 572287570 /nfs/dbraw/zinc/28/75/70/572287570.db2.gz IPINVTWESKZZAH-YSMPRRRNSA-N -1 0 622.928 7.846 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OC(C)C)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408631517 572287606 /nfs/dbraw/zinc/28/76/06/572287606.db2.gz JXQLKQBMMOECSO-IUXPMGMMSA-N -1 0 697.720 6.348 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631508 572287619 /nfs/dbraw/zinc/28/76/19/572287619.db2.gz FHWNGAKKEPJLDN-STZFKDTASA-N -1 0 566.686 6.554 40 0 KKABRM Cc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000408631612 572287687 /nfs/dbraw/zinc/28/76/87/572287687.db2.gz ABWOVTFNPUEUFX-CFRMEGHHSA-N -1 0 570.885 8.226 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2cccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631642 572287947 /nfs/dbraw/zinc/28/79/47/572287947.db2.gz KWWMIBSCUORRAL-YSMPRRRNSA-N -1 0 544.032 7.084 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408631782 572288004 /nfs/dbraw/zinc/28/80/04/572288004.db2.gz LKHMBFXNKYJXAB-UUYOSTAYSA-N -1 0 572.868 6.693 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4ccc(Cl)cc4Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631787 572288036 /nfs/dbraw/zinc/28/80/36/572288036.db2.gz GKJZOGNMCXTREY-AQHIEDMUSA-N -1 0 558.443 6.593 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631859 572288185 /nfs/dbraw/zinc/28/81/85/572288185.db2.gz GVCLQYWWZBDKQP-ROTLSHHCSA-N -1 0 586.497 7.086 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)cc(I)c3OCc3ccccc3F)C(=O)[O-])o2)c1 ZINC000408631896 572288217 /nfs/dbraw/zinc/28/82/17/572288217.db2.gz HAMLZSLDIZDSFI-YVNNLAQVSA-N -1 0 760.319 6.899 40 0 KKABRM O=C([O-])/C(=C/c1cc(Br)cc(Br)c1O)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632007 572288306 /nfs/dbraw/zinc/28/83/06/572288306.db2.gz CMCOJASZRRPIIQ-MLPAPPSSSA-N -1 0 532.597 5.838 40 0 KKABRM CCOc1c(I)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1I ZINC000408631956 572288328 /nfs/dbraw/zinc/28/83/28/572288328.db2.gz BQSIXJDIWQEAQM-DHDCSXOGSA-N -1 0 593.180 5.654 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632381 572288698 /nfs/dbraw/zinc/28/86/98/572288698.db2.gz FHUOPKCMSHUCJR-NHDPSOOVSA-N -1 0 568.265 8.147 40 0 KKABRM CC(C)Oc1c(I)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1I ZINC000408632345 572288766 /nfs/dbraw/zinc/28/87/66/572288766.db2.gz DPUZQCIALRCHAT-SXGWCWSVSA-N -1 0 667.694 6.339 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4ccc(Cl)c(Cl)c4)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632310 572288778 /nfs/dbraw/zinc/28/87/78/572288778.db2.gz IPPPBOKNEQEOMZ-RMORIDSASA-N -1 0 558.443 6.593 40 0 KKABRM CCOC(=O)COc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408632472 572288788 /nfs/dbraw/zinc/28/87/88/572288788.db2.gz QKBVSCBBUKMBKL-XKZIYDEJSA-N -1 0 539.997 5.447 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)ccc3OCc3ccc(C)cc3)C(=O)[O-])o2)c1 ZINC000408632492 572288795 /nfs/dbraw/zinc/28/87/95/572288795.db2.gz JFJRIIKIZIKGDJ-CFRMEGHHSA-N -1 0 583.460 6.622 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(Br)c2O)C(=O)[O-])n[nH]1 ZINC000408632599 572288954 /nfs/dbraw/zinc/28/89/54/572288954.db2.gz RSGROPMRQMEGAT-RZNTYIFUSA-N -1 0 561.639 5.582 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C(=O)[O-])o2)c1 ZINC000408632553 572289012 /nfs/dbraw/zinc/28/90/12/572289012.db2.gz JPJBHSJLNNABKH-UNOMPAQXSA-N -1 0 561.435 6.478 40 0 KKABRM Cc1ccc(-c2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])o2)c(Br)c1 ZINC000408632699 572289090 /nfs/dbraw/zinc/28/90/90/572289090.db2.gz HCODHERQAZXCRW-ODLFYWEKSA-N -1 0 517.788 6.939 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632730 572289145 /nfs/dbraw/zinc/28/91/45/572289145.db2.gz KABOQXYYDXCKNB-ROTLSHHCSA-N -1 0 614.493 6.681 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OCc4ccc(Br)cc4)ccc4ccccc43)C(=O)[O-])o2)c1 ZINC000408632729 572289168 /nfs/dbraw/zinc/28/91/68/572289168.db2.gz JZRDTKXFCPYWBP-YUMHPJSZSA-N -1 0 619.493 7.466 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408632770 572289266 /nfs/dbraw/zinc/28/92/66/572289266.db2.gz SHWAXVNJIACPNJ-JJFYIABZSA-N -1 0 590.858 6.832 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632918 572289441 /nfs/dbraw/zinc/28/94/41/572289441.db2.gz HNBVFCBUPNXHBB-YBEGLDIGSA-N -1 0 557.797 5.155 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408632942 572289584 /nfs/dbraw/zinc/28/95/84/572289584.db2.gz HWJTZVCXCBAPNY-UUYOSTAYSA-N -1 0 563.846 7.502 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408633017 572289591 /nfs/dbraw/zinc/28/95/91/572289591.db2.gz KZUHYNBKUJHAMX-RMORIDSASA-N -1 0 603.878 6.967 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000408632958 572289592 /nfs/dbraw/zinc/28/95/92/572289592.db2.gz IAQVCGGOVBJLRQ-UUYOSTAYSA-N -1 0 512.381 6.396 40 0 KKABRM Cc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000408633229 572289930 /nfs/dbraw/zinc/28/99/30/572289930.db2.gz JEDQYVSQPLVYLC-OYKKKHCWSA-N -1 0 536.440 7.573 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633329 572289948 /nfs/dbraw/zinc/28/99/48/572289948.db2.gz MNDPTPAUSOWGIU-UCQKPKSFSA-N -1 0 570.023 5.900 40 0 KKABRM O=C([O-])C(=Cc1cc(Br)cc(Br)c1O)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633225 572289971 /nfs/dbraw/zinc/28/99/71/572289971.db2.gz JCVHVVPSLODRCM-MLPAPPSSSA-N -1 0 531.613 5.574 40 0 KKABRM COC(=O)c1cc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(OC)cc(OC)c4)n3)C(=O)[O-])o2)ccc1Cl ZINC000408633448 572290156 /nfs/dbraw/zinc/29/01/56/572290156.db2.gz NBINTYYKMJAQNU-MTJSOVHGSA-N -1 0 541.969 5.407 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633482 572290172 /nfs/dbraw/zinc/29/01/72/572290172.db2.gz YXCRSWHHHMOSMY-WQRHYEAKSA-N -1 0 508.825 5.970 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633502 572290239 /nfs/dbraw/zinc/29/02/39/572290239.db2.gz NODZKPVZMFZTAT-ZMFRSBBQSA-N -1 0 626.529 6.550 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4cccc5ccccc54)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408633453 572290241 /nfs/dbraw/zinc/29/02/41/572290241.db2.gz NCIZVBMDQSINOO-MWLSYYOVSA-N -1 0 563.635 7.128 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633614 572290359 /nfs/dbraw/zinc/29/03/59/572290359.db2.gz KWQYALSAOBTTID-UKWGHVSLSA-N -1 0 785.612 8.703 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633605 572290369 /nfs/dbraw/zinc/29/03/69/572290369.db2.gz OCUZGLGLZQBHJY-MRUKODCESA-N -1 0 665.393 7.848 40 0 KKABRM COc1ccc2[nH]c(-c3ccccc3)c(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])c2c1 ZINC000408633684 572290482 /nfs/dbraw/zinc/29/04/82/572290482.db2.gz OODZFITYGFWMIP-UCQKPKSFSA-N -1 0 533.993 6.773 40 0 KKABRM O=C([O-])C(=Cc1cc(I)cc(I)c1OCc1ccccc1F)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633724 572290527 /nfs/dbraw/zinc/29/05/27/572290527.db2.gz LSJDFEKLRMYKAN-JMIUGGIZSA-N -1 0 733.728 7.270 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633794 572290549 /nfs/dbraw/zinc/29/05/49/572290549.db2.gz PNCORIMSMNRAHG-HAHDFKILSA-N -1 0 509.990 6.554 40 0 KKABRM CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)[O-] ZINC000408633875 572290719 /nfs/dbraw/zinc/29/07/19/572290719.db2.gz QDZILVPUWCFYKZ-UCQKPKSFSA-N -1 0 536.562 5.067 40 0 KKABRM O=C([O-])C(=Cc1c(OCc2ccccc2F)ccc2ccccc21)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633938 572290816 /nfs/dbraw/zinc/29/08/16/572290816.db2.gz NXGRVRGJHWHDJV-MYYYXRDXSA-N -1 0 531.996 7.214 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(I)c2)C(=O)[O-])o1 ZINC000408633989 572290823 /nfs/dbraw/zinc/29/08/23/572290823.db2.gz QRQJPTGIBSTLSN-NVNXTCNLSA-N -1 0 514.728 5.221 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408634008 572290934 /nfs/dbraw/zinc/29/09/34/572290934.db2.gz QXJGXVHXYDSYIU-JJFYIABZSA-N -1 0 638.323 7.620 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634032 572290948 /nfs/dbraw/zinc/29/09/48/572290948.db2.gz RDGGEZVNFSGAIX-ROTLSHHCSA-N -1 0 533.606 5.603 40 0 KKABRM Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c2ccccc2n1Cc1ccc(Br)cc1 ZINC000408634062 572290966 /nfs/dbraw/zinc/29/09/66/572290966.db2.gz OJHHRNOPNKUZBY-OYKKKHCWSA-N -1 0 518.436 6.855 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)cc(I)c2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634014 572291003 /nfs/dbraw/zinc/29/10/03/572291003.db2.gz QYXYCRNBFRTZMQ-SXGWCWSVSA-N -1 0 667.694 6.054 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)cc4)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634195 572291052 /nfs/dbraw/zinc/29/10/52/572291052.db2.gz RYHNFTWHZBRWKT-RMORIDSASA-N -1 0 602.894 6.702 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Cl)c1OCc1ccccc1 ZINC000408634117 572291097 /nfs/dbraw/zinc/29/10/97/572291097.db2.gz PGLWUERSRZOINU-BKUYFWCQSA-N -1 0 528.417 6.584 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2cccc3ccccc32)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634232 572291193 /nfs/dbraw/zinc/29/11/93/572291193.db2.gz SJYCBGHKBVXIIZ-MIXAMLLLSA-N -1 0 567.667 6.932 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C(=O)[O-])o1 ZINC000408634248 572291209 /nfs/dbraw/zinc/29/12/09/572291209.db2.gz STIJAIXKADMGHL-QRVIBDJDSA-N -1 0 508.983 6.504 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)[O-])o2)c1 ZINC000408634235 572291238 /nfs/dbraw/zinc/29/12/38/572291238.db2.gz SLDZXGPIPVTATK-NDENLUEZSA-N -1 0 529.368 5.994 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634267 572291246 /nfs/dbraw/zinc/29/12/46/572291246.db2.gz SXHXESLRVNLVIY-GATIEOLUSA-N -1 0 581.481 7.017 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634343 572291327 /nfs/dbraw/zinc/29/13/27/572291327.db2.gz UOMGMTLIZIFXOL-ZMFRSBBQSA-N -1 0 582.078 6.441 40 0 KKABRM COc1ccc(COc2ccc(C=C(Sc3n[nH]c(-c4cc(OC)cc(OC)c4)n3)C(=O)[O-])cc2)cc1 ZINC000408634311 572291332 /nfs/dbraw/zinc/29/13/32/572291332.db2.gz UDLYVDKYCUTESE-MSXFZWOLSA-N -1 0 519.579 5.294 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634384 572291352 /nfs/dbraw/zinc/29/13/52/572291352.db2.gz QMIWPAQAGZHADY-NDENLUEZSA-N -1 0 520.825 7.403 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634361 572291386 /nfs/dbraw/zinc/29/13/86/572291386.db2.gz PZJLNXMSHQRHMF-MOSHPQCFSA-N -1 0 530.831 6.859 40 0 KKABRM CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)[O-] ZINC000408634492 572291475 /nfs/dbraw/zinc/29/14/75/572291475.db2.gz VIFWVTOBOYRZOT-HAHDFKILSA-N -1 0 538.025 5.931 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634499 572291480 /nfs/dbraw/zinc/29/14/80/572291480.db2.gz VLRAZXDSHQYPOZ-XKZIYDEJSA-N -1 0 546.432 6.767 40 0 KKABRM O=C([O-])C(=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634423 572291484 /nfs/dbraw/zinc/29/14/84/572291484.db2.gz QZRKDZDIEVZVHW-MYYYXRDXSA-N -1 0 548.451 7.729 40 0 KKABRM CCn1c(S/C(=C\c2c3cc(OC)ccc3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634545 572291589 /nfs/dbraw/zinc/29/15/89/572291589.db2.gz VZNPSIHISGRHDA-JLPGSUDCSA-N -1 0 531.037 6.993 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408634637 572291676 /nfs/dbraw/zinc/29/16/76/572291676.db2.gz SXOCGRNHIQUMBO-FBHDLOMBSA-N -1 0 642.742 8.265 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccccc4F)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634671 572291715 /nfs/dbraw/zinc/29/17/15/572291715.db2.gz WIOWUFWASDVTJU-MXAYSNPKSA-N -1 0 530.581 5.849 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc(I)c1O ZINC000408634820 572291791 /nfs/dbraw/zinc/29/17/91/572291791.db2.gz VCVSKYNNPDUKKT-BOPFTXTBSA-N -1 0 571.824 5.545 40 0 KKABRM 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VQFLCKNCMADVLF-YTTGMZPUSA-N -1 0 515.650 5.453 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCc3cccc(Cl)c3)CC(=O)[O-])ccc2O1 ZINC000257324750 572318345 /nfs/dbraw/zinc/31/83/45/572318345.db2.gz WPZDUXOYKIYHRY-NDEPHWFRSA-N -1 0 530.423 5.767 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257332357 572318979 /nfs/dbraw/zinc/31/89/79/572318979.db2.gz XWYODGRQLNTBPP-LJAQVGFWSA-N -1 0 510.005 5.504 40 0 KKABRM C[C@]1(CCC(=O)[O-])Oc2ccc(Cl)cc2[C@@H]2OCC3(CCN(C(=O)CC4CCCCC4)CC3)C[C@H]21 ZINC000257335721 572319468 /nfs/dbraw/zinc/31/94/68/572319468.db2.gz YLNRRDFSJCTNAG-VYCLJVNGSA-N -1 0 504.067 6.013 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2cc(OCC(=O)[O-])ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 ZINC000257339064 572319670 /nfs/dbraw/zinc/31/96/70/572319670.db2.gz ZABGWWCUJPCIMQ-SCWLSEGGSA-N -1 0 529.674 6.142 40 0 KKABRM CC(C)=CCC[C@]1(C)Oc2c(OCCCC(=O)[O-])cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 ZINC000257339805 572319752 /nfs/dbraw/zinc/31/97/52/572319752.db2.gz ZDHIFXJVDQEDEM-GWMBLCLXSA-N -1 0 543.701 6.531 40 0 KKABRM CC[C@@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1ccc(F)cc1 ZINC000257339039 572319754 /nfs/dbraw/zinc/31/97/54/572319754.db2.gz YZYCXVJBNCSLSU-HSZRJFAPSA-N -1 0 508.977 5.987 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(-c4ccc(C(=O)[N-]S(=O)(=O)C5CCN(C(=O)OCc6ccccc6)CC5)cc4)ccc3O2)cc1 ZINC000257341672 572320003 /nfs/dbraw/zinc/32/00/03/572320003.db2.gz ZLJRXWHTENWKML-KDXMTYKHSA-N -1 0 666.840 7.274 40 0 KKABRM COc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)[C@@H]2O[C@H](C)CC[C@H]2[C@](C)(CCC=C(C)C)O3)c1 ZINC000257344810 572320276 /nfs/dbraw/zinc/32/02/76/572320276.db2.gz ZYTGTWUVPTXGQU-YOXILRGGSA-N -1 0 535.681 6.218 40 0 KKABRM CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-] ZINC000043356625 1069679436 /nfs/dbraw/zinc/67/94/36/1069679436.db2.gz IECPWNUMDGFDKC-PBEARLORSA-N -1 0 516.719 5.666 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000097975497 1069692062 /nfs/dbraw/zinc/69/20/62/1069692062.db2.gz SSYLIWVHJBIYCX-OYLFJNDKSA-N -1 0 618.195 7.630 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1)S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000103642343 1069711120 /nfs/dbraw/zinc/71/11/20/1069711120.db2.gz SSYLIWVHJBIYCX-KZIOJDGPSA-N -1 0 618.195 7.630 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4ccc(Cl)cc4)ccc3O2)cc1 ZINC000585267715 1069816500 /nfs/dbraw/zinc/81/65/00/1069816500.db2.gz VWISXRZCEVCZOR-HKBQPEDESA-N -1 0 520.069 6.592 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])cc5)o4)c(=O)n32)cc1 ZINC000408822141 1070000945 /nfs/dbraw/zinc/00/09/45/1070000945.db2.gz BJSDXSAAWFXIEE-NBQDTTAVSA-N -1 0 619.699 5.458 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408827168 1070005253 /nfs/dbraw/zinc/00/52/53/1070005253.db2.gz MGGSOIXWUKIIJT-UAMLYEQYSA-N -1 0 738.600 5.467 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000408828017 1070008968 /nfs/dbraw/zinc/00/89/68/1070008968.db2.gz IINHMKGFDRGWGQ-HDFSHUSISA-N -1 0 607.713 5.213 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408829544 1070016183 /nfs/dbraw/zinc/01/61/83/1070016183.db2.gz JZKWJPXEXRRGGO-VZVSMJQGSA-N -1 0 658.776 6.336 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408825530 1070013496 /nfs/dbraw/zinc/01/34/96/1070013496.db2.gz CXVDNZCYYZCRDF-WGJPBTIMSA-N -1 0 634.710 5.237 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408829094 1070015326 /nfs/dbraw/zinc/01/53/26/1070015326.db2.gz KMYARRSJUQUYEX-CTHKJOMYSA-N -1 0 718.706 5.788 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])c(Cl)c5)o4)c(=O)n32)cc1 ZINC000408837229 1070029506 /nfs/dbraw/zinc/02/95/06/1070029506.db2.gz ANBCVLGVYBWIAZ-JLKMOJGBSA-N -1 0 640.117 5.884 40 0 KKABRM Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000408841948 1070045156 /nfs/dbraw/zinc/04/51/56/1070045156.db2.gz MMQWABCSEFUYSK-USDTVRPUSA-N -1 0 610.091 5.794 40 0 KKABRM Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)cc4)c(=O)n32)cc1 ZINC000408861272 1070077484 /nfs/dbraw/zinc/07/74/84/1070077484.db2.gz PQVNXDUFLXCTKF-FATJQOLTSA-N -1 0 615.711 5.460 40 0 KKABRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)cc4)c(=O)n32)c1 ZINC000408861219 1070077623 /nfs/dbraw/zinc/07/76/23/1070077623.db2.gz ACXUMDBYDGWMBX-GSTVVXAASA-N -1 0 631.710 5.160 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OCc4ccc(C(=O)[O-])cc4)c(=O)n32)cc1 ZINC000408920162 1070225377 /nfs/dbraw/zinc/22/53/77/1070225377.db2.gz HWKDBRRCKSOIEM-PKYOQBLNSA-N -1 0 614.745 5.186 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Br)c3)cc2)c1 ZINC000408921635 1070229567 /nfs/dbraw/zinc/22/95/67/1070229567.db2.gz BLJJUXJLBZEIQD-UHFFFAOYSA-N -1 0 551.484 5.139 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408927013 1070241816 /nfs/dbraw/zinc/24/18/16/1070241816.db2.gz RXOVHPUJYTVCGS-UHFFFAOYSA-N -1 0 644.171 5.609 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000408924254 1070241904 /nfs/dbraw/zinc/24/19/04/1070241904.db2.gz FFBISLMGUMKYBF-UHFFFAOYSA-N -1 0 579.700 5.023 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n21 ZINC000408958350 1070325741 /nfs/dbraw/zinc/32/57/41/1070325741.db2.gz VVJTXTSTXACMTF-YOGOOIESSA-N -1 0 701.231 5.189 40 0 KKABRM COc1cc([C@H]2N=C(SCc3ccc(C(=O)[O-])cc3)NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC ZINC000408991663 1070358337 /nfs/dbraw/zinc/35/83/37/1070358337.db2.gz QVSCFSOSQHNVPP-RUZDIDTESA-N -1 0 547.633 5.257 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409007341 1070383783 /nfs/dbraw/zinc/38/37/83/1070383783.db2.gz PLRLOMBQKHOULH-UQQQWYQISA-N -1 0 503.576 5.642 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409022908 1070400081 /nfs/dbraw/zinc/40/00/81/1070400081.db2.gz VRIXDIUMVCBIQA-ISZRBDKASA-N -1 0 780.681 6.592 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409023767 1070401552 /nfs/dbraw/zinc/40/15/52/1070401552.db2.gz PBPHSOAJSXGRJP-SUAMDDGLSA-N -1 0 744.991 5.342 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000409043238 1070448960 /nfs/dbraw/zinc/44/89/60/1070448960.db2.gz DKSSJMLSBZWJJI-CRCYZHLCSA-N -1 0 641.529 5.852 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409097541 1070530244 /nfs/dbraw/zinc/53/02/44/1070530244.db2.gz IXEJJGWNAJPUCW-URFJJRPFSA-N -1 0 621.715 5.224 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc(Br)cc1 ZINC000409134618 1070558908 /nfs/dbraw/zinc/55/89/08/1070558908.db2.gz WTGYSEUBAIOIJV-QGMBQPNBSA-N -1 0 571.243 5.310 40 0 KKABRM CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)ccc1Cl ZINC000409153476 1070577626 /nfs/dbraw/zinc/57/76/26/1070577626.db2.gz DCGHEZGESRIPQQ-UUYOSTAYSA-N -1 0 603.436 6.193 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)c(OC)c1 ZINC000409171762 1070587266 /nfs/dbraw/zinc/58/72/66/1070587266.db2.gz ADMQECIZJRMSFS-XIEYBQDHSA-N -1 0 549.048 6.337 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409173677 1070589353 /nfs/dbraw/zinc/58/93/53/1070589353.db2.gz QBFKSGOJRLYWGM-CIAFOILYSA-N -1 0 618.811 5.718 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c(OC)c1 ZINC000409173941 1070589440 /nfs/dbraw/zinc/58/94/40/1070589440.db2.gz PVYGNQUPVAKXNP-UUILKARUSA-N -1 0 507.395 5.463 40 0 KKABRM Cc1nnc(SC(=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])[nH]1 ZINC000409196413 1070616535 /nfs/dbraw/zinc/61/65/35/1070616535.db2.gz ZZEHDGUVAZVUIZ-SOFYXZRVSA-N -1 0 688.112 6.426 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409246481 1070663406 /nfs/dbraw/zinc/66/34/06/1070663406.db2.gz BVRHTNQPGRGQIQ-YDZHTSKRSA-N -1 0 520.969 5.417 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000408879970 1070790555 /nfs/dbraw/zinc/79/05/55/1070790555.db2.gz HZVMPTUSLGYIJQ-XKZIYDEJSA-N -1 0 524.392 5.963 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408879440 1070794778 /nfs/dbraw/zinc/79/47/78/1070794778.db2.gz GGGRRDNOQQQCDM-UUYOSTAYSA-N -1 0 588.863 6.625 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc2ccccc21 ZINC000409379059 1070905386 /nfs/dbraw/zinc/90/53/86/1070905386.db2.gz UXVNVUHDAOGZKT-RPWUZVMVSA-N -1 0 619.470 6.352 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)cc1 ZINC000409412728 1070927925 /nfs/dbraw/zinc/92/79/25/1070927925.db2.gz ZRURZMRKHVDTTD-UHFFFAOYSA-N -1 0 518.466 5.373 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1 ZINC000409407394 1070925884 /nfs/dbraw/zinc/92/58/84/1070925884.db2.gz FPJMXJZOCTVEHK-UHFFFAOYSA-N -1 0 509.024 5.551 40 0 KKABRM CC(C)(C)OC(=O)N1Cc2cccn2C[C@@H](CC(=O)N(Cc2ccccc2)Cc2ccc(C(=O)[O-])cc2)C1 ZINC000585091708 1070983245 /nfs/dbraw/zinc/98/32/45/1070983245.db2.gz BQXTYUNKTGUSFP-XMMPIXPASA-N -1 0 517.626 5.172 40 0 KKABRM CCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2OC)n1 ZINC000585263451 1070986285 /nfs/dbraw/zinc/98/62/85/1070986285.db2.gz NWRFNDNWYKTJBK-UHFFFAOYSA-N -1 0 502.567 5.317 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1C[C@@H](C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)[C@@H](Cc3cccc(Cl)c3)O[C@@H]21 ZINC000585263189 1070987570 /nfs/dbraw/zinc/98/75/70/1070987570.db2.gz ISPMEEVUJRSECE-MMYUMUNASA-N -1 0 638.632 8.271 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)[O-])cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263157 1070987686 /nfs/dbraw/zinc/98/76/86/1070987686.db2.gz ARAJLXJAEUTYNN-FFDZFELKSA-N -1 0 540.100 6.863 40 0 KKABRM CC1(C)Oc2ccc(C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)cc2[C@@H]2O[C@@H]3CCCCc4ccccc4[C@@H]3C[C@H]21 ZINC000585263211 1070988251 /nfs/dbraw/zinc/98/82/51/1070988251.db2.gz NGLDGVQLTPLXDF-XKNALMRJSA-N -1 0 574.117 7.194 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000585266295 1070988995 /nfs/dbraw/zinc/98/89/95/1070988995.db2.gz IFUBHLKRUZCELH-PMERELPUSA-N -1 0 506.042 6.346 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585266402 1070990411 /nfs/dbraw/zinc/99/04/11/1070990411.db2.gz AEHWQWDDZUCUSY-HKBQPEDESA-N -1 0 554.514 7.344 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4ccccc4Cl)ccc3O2)cc1 ZINC000585264613 1070993193 /nfs/dbraw/zinc/99/31/93/1070993193.db2.gz DDCXIFJVCZALFR-HKBQPEDESA-N -1 0 520.069 6.446 40 0 KKABRM CC(C)(C)OC(=O)NCCCCOc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)[O-] ZINC000585266267 1070992415 /nfs/dbraw/zinc/99/24/15/1070992415.db2.gz BGMXZVZHZLXPFU-MHZLTWQESA-N -1 0 595.140 6.639 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(Br)c3)ccc2O1 ZINC000585266259 1070992469 /nfs/dbraw/zinc/99/24/69/1070992469.db2.gz AMSPOGFZJUIPOB-SANMLTNESA-N -1 0 563.275 6.419 40 0 KKABRM O=C([O-])c1ccc(O[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc1OCCOc1ccc(Cl)cc1 ZINC000585266262 1070992545 /nfs/dbraw/zinc/99/25/45/1070992545.db2.gz BADAHYJNANZWRA-HSZRJFAPSA-N -1 0 530.404 5.833 40 0 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CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(C)c(C)n(CCCOc4cc(C)c(Cl)c(C)c4)c3c2)cc1 ZINC000585280046 1071036539 /nfs/dbraw/zinc/03/65/39/1071036539.db2.gz IZUMRRITORTHMW-MUUNZHRXSA-N -1 0 700.323 7.069 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2 ZINC000585280437 1071036614 /nfs/dbraw/zinc/03/66/14/1071036614.db2.gz NNTWSKBDPDMGFB-HXUWFJFHSA-N -1 0 644.577 6.489 40 0 KKABRM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)[C@@H]2O[C@H](c4ccccc4)CC[C@H]2C(C)(C)O3)cc1 ZINC000585280811 1071034969 /nfs/dbraw/zinc/03/49/69/1071034969.db2.gz SSYGVQYUNCMBFU-OXYYHEDDSA-N -1 0 652.835 6.139 40 0 KKABRM Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1 ZINC000585280485 1071035597 /nfs/dbraw/zinc/03/55/97/1071035597.db2.gz ONEAKGCHIWLASY-UHFFFAOYSA-N -1 0 672.269 6.228 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)c12 ZINC000585280564 1071035989 /nfs/dbraw/zinc/03/59/89/1071035989.db2.gz POWDQZAVLBSQHS-UHFFFAOYSA-N -1 0 610.132 5.756 40 0 KKABRM C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]C(=O)c3ccc4c(c3)[C@@H]3O[C@H](c5ccccc5)CC[C@H]3C(C)(C)O4)cc2)C1 ZINC000585279989 1071038774 /nfs/dbraw/zinc/03/87/74/1071038774.db2.gz IKZLROQYLZTRTE-OWLOISJRSA-N -1 0 638.808 5.606 40 0 KKABRM CC(C)(C)c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2NC(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1 ZINC000585681240 1071067079 /nfs/dbraw/zinc/06/70/79/1071067079.db2.gz ZXTNKHARCGAAAX-UHFFFAOYSA-N -1 0 663.743 8.164 40 0 KKABRM CC[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409010954 1071067510 /nfs/dbraw/zinc/06/75/10/1071067510.db2.gz GJWRBLZIGHHNMT-SGEFVQMOSA-N -1 0 663.271 6.008 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408925627 1071076652 /nfs/dbraw/zinc/07/66/52/1071076652.db2.gz SCZYRQOWPUMHCJ-SJXDCSIJSA-N -1 0 644.771 5.195 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408925626 1071076822 /nfs/dbraw/zinc/07/68/22/1071076822.db2.gz SCZYRQOWPUMHCJ-OBDCIHEFSA-N -1 0 644.771 5.195 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000408924248 1071083837 /nfs/dbraw/zinc/08/38/37/1071083837.db2.gz FCBUUZXMYXSZEU-UHFFFAOYSA-N -1 0 634.563 5.945 40 0 KKABRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000408919897 1071114037 /nfs/dbraw/zinc/11/40/37/1071114037.db2.gz DZQDXOPVEOGUPB-QARYAGPDSA-N -1 0 609.125 5.520 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4)ccc3O2)cc1 ZINC000585264708 1071146518 /nfs/dbraw/zinc/14/65/18/1071146518.db2.gz WWSXBFNPLCVPIN-SSEXGKCCSA-N -1 0 506.042 6.517 40 0 KKABRM COc1ccccc1Cn1nc(-c2c(OCC(=O)[O-])cc(OC)c(OC)c2OC)cc1-c1ccc(Cl)cc1 ZINC000585264419 1071146594 /nfs/dbraw/zinc/14/65/94/1071146594.db2.gz BIVWMGCPGPXDLN-UHFFFAOYSA-N -1 0 538.984 5.417 40 0 KKABRM C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585267445 1071146624 /nfs/dbraw/zinc/14/66/24/1071146624.db2.gz MWOUDIQNRBWZCQ-MHZLTWQESA-N -1 0 516.396 6.186 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1C ZINC000408930489 1071160319 /nfs/dbraw/zinc/16/03/19/1071160319.db2.gz XSUYZGXQMRZTEJ-FSJBWODESA-N -1 0 674.367 6.781 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2Br)c1 ZINC000408930573 1071158279 /nfs/dbraw/zinc/15/82/79/1071158279.db2.gz YYGZEQNJGDXCEJ-CIAFOILYSA-N -1 0 586.236 5.582 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1C ZINC000408929133 1071173677 /nfs/dbraw/zinc/17/36/77/1071173677.db2.gz HKYMJURTWXLIFS-ZMOGYAJESA-N -1 0 642.471 5.860 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCc5ccc(C(=O)[O-])cc5)c(I)c4)c(=O)n32)cc1OCC ZINC000408934092 1071200484 /nfs/dbraw/zinc/20/04/84/1071200484.db2.gz LEVYWMMQILHRRD-MKTOWPBFSA-N -1 0 819.468 5.460 40 0 KKABRM O=c1/c(=C\c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000197320491 1071209894 /nfs/dbraw/zinc/20/98/94/1071209894.db2.gz TZFHYCZTONLIHG-XOBACGFXSA-N -1 0 523.416 5.470 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000110708625 1071243409 /nfs/dbraw/zinc/24/34/09/1071243409.db2.gz GMEKWXUKQFTYSI-QDVLEVAKSA-N -1 0 527.708 6.850 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OCC ZINC000110708388 1071243476 /nfs/dbraw/zinc/24/34/76/1071243476.db2.gz YCLOJXCYBAIITR-BDPHVXEFSA-N -1 0 541.735 6.722 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000408931898 1071255499 /nfs/dbraw/zinc/25/54/99/1071255499.db2.gz RTNOTNQGISUYQS-QRVIBDJDSA-N -1 0 581.444 5.710 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408946973 1071264493 /nfs/dbraw/zinc/26/44/93/1071264493.db2.gz ZWPKRLWUJMZSSH-ITNPZBTBSA-N -1 0 677.175 5.525 40 0 KKABRM O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000408959686 1071436035 /nfs/dbraw/zinc/43/60/35/1071436035.db2.gz DEUBJHNQRYXJDP-UUYOSTAYSA-N -1 0 522.966 5.292 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n21 ZINC000408958125 1071442564 /nfs/dbraw/zinc/44/25/64/1071442564.db2.gz VHQGOPOTIDLTQF-QUNTYYFUSA-N -1 0 677.573 5.235 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C(=O)N1CCCCC1 ZINC000408715040 1071471698 /nfs/dbraw/zinc/47/16/98/1071471698.db2.gz YKIRUIWHEKBBEM-HXUWFJFHSA-N -1 0 537.707 5.326 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)sc2c1 ZINC000408986906 1071487285 /nfs/dbraw/zinc/48/72/85/1071487285.db2.gz PXWKLJVESBRFQO-UHFFFAOYSA-N -1 0 531.537 5.996 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)c(OC)c1 ZINC000408712183 1071487095 /nfs/dbraw/zinc/48/70/95/1071487095.db2.gz NHVUNPIWGSCMMM-UHFFFAOYSA-N -1 0 534.659 6.049 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)c1 ZINC000408711429 1071492476 /nfs/dbraw/zinc/49/24/76/1071492476.db2.gz WLNMFUFLROGBDZ-UHFFFAOYSA-N -1 0 664.589 6.030 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 ZINC000408711271 1071503338 /nfs/dbraw/zinc/50/33/38/1071503338.db2.gz BUBVIWFUTRIMEL-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)c(OC)c1 ZINC000408710434 1071507469 /nfs/dbraw/zinc/50/74/69/1071507469.db2.gz FBJGVUBXVLSAMI-UHFFFAOYSA-N -1 0 562.063 5.148 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1 ZINC000408980989 1071537431 /nfs/dbraw/zinc/53/74/31/1071537431.db2.gz HBGLRCPWPSKASY-UHFFFAOYSA-N -1 0 521.664 5.424 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408733579 1071551162 /nfs/dbraw/zinc/55/11/62/1071551162.db2.gz KWATWTRHUSTYSA-FUFNRSNVSA-N -1 0 659.514 5.779 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408995493 1071552517 /nfs/dbraw/zinc/55/25/17/1071552517.db2.gz JRDPZPNCXAIIGS-GBIJUZDQSA-N -1 0 611.075 5.547 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408995227 1071554260 /nfs/dbraw/zinc/55/42/60/1071554260.db2.gz LIHUYNHBMHNHJG-PRLWALMFSA-N -1 0 570.667 5.188 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408993517 1071564192 /nfs/dbraw/zinc/56/41/92/1071564192.db2.gz DRESXBINPPWRQS-SFKHYTNKSA-N -1 0 629.090 5.572 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408993024 1071569082 /nfs/dbraw/zinc/56/90/82/1071569082.db2.gz BLGOTLNNEZGRON-WDONWYDGSA-N -1 0 670.379 5.175 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408990231 1071591563 /nfs/dbraw/zinc/59/15/63/1071591563.db2.gz JZKLOIXWMOEZNT-OGEXXFCLSA-N -1 0 608.672 5.227 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)N(c1ccccc1)c1ccccc1)OCc1ccccc1 ZINC000408739131 1071606071 /nfs/dbraw/zinc/60/60/71/1071606071.db2.gz YBBKCCVEHRRPKY-AREMUKBSSA-N -1 0 718.329 6.804 40 0 KKABRM Cc1cccc(NC(=O)[C@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738264 1071611012 /nfs/dbraw/zinc/61/10/12/1071611012.db2.gz QWVRAPXRGZXFTQ-NRFANRHFSA-N -1 0 656.258 5.386 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1)OCc1ccccc1 ZINC000409002762 1071639764 /nfs/dbraw/zinc/63/97/64/1071639764.db2.gz PWGSSNBCGVJRRU-HXUWFJFHSA-N -1 0 755.572 6.494 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999771 1071652089 /nfs/dbraw/zinc/65/20/89/1071652089.db2.gz XRRGRTFTUIRHKP-KLKBWYFJSA-N -1 0 593.532 6.071 40 0 KKABRM COc1ccc(C)cc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998225 1071660129 /nfs/dbraw/zinc/66/01/29/1071660129.db2.gz ARQUCARQEOMCCJ-OAQYLSRUSA-N -1 0 686.284 5.395 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408998070 1071660703 /nfs/dbraw/zinc/66/07/03/1071660703.db2.gz HWURVWWRKGDSCT-QFDNUGPTSA-N -1 0 776.434 5.974 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409016444 1071667258 /nfs/dbraw/zinc/66/72/58/1071667258.db2.gz IVISVNZLXKZXMT-YBFXNURJSA-N -1 0 520.401 5.570 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408750804 1071674580 /nfs/dbraw/zinc/67/45/80/1071674580.db2.gz RXHIYVKQMVAMCN-JKSUJKDBSA-N -1 0 584.355 6.943 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 ZINC000408751016 1071672054 /nfs/dbraw/zinc/67/20/54/1071672054.db2.gz VKYISQNTFBRFOU-UHFFFAOYSA-N -1 0 770.544 9.243 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000408751119 1071672244 /nfs/dbraw/zinc/67/22/44/1071672244.db2.gz WSIAPPCHLAPGIM-UHFFFAOYSA-N -1 0 814.995 9.352 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408750801 1071673771 /nfs/dbraw/zinc/67/37/71/1071673771.db2.gz RXHIYVKQMVAMCN-CVEARBPZSA-N -1 0 584.355 6.943 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409013898 1071678809 /nfs/dbraw/zinc/67/88/09/1071678809.db2.gz OIUFUAJLKIJZTM-WSDLNYQXSA-N -1 0 524.932 5.248 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409013623 1071679698 /nfs/dbraw/zinc/67/96/98/1071679698.db2.gz 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ZINC000409050632 1071911749 /nfs/dbraw/zinc/91/17/49/1071911749.db2.gz XYBPQNRDLUTLGW-FQKMCRJQSA-N -1 0 607.084 5.197 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409047856 1071976219 /nfs/dbraw/zinc/97/62/19/1071976219.db2.gz NMKBNVKMUYMRRA-JBDHCHCMSA-N -1 0 637.110 5.206 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082533 1072211942 /nfs/dbraw/zinc/21/19/42/1072211942.db2.gz SSYARCNSWSCIED-PBKKUYBVSA-N -1 0 701.979 5.580 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409093202 1072257030 /nfs/dbraw/zinc/25/70/30/1072257030.db2.gz ZFVBIVPPNFYEIG-PBKKUYBVSA-N -1 0 701.979 5.580 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409089067 1072293150 /nfs/dbraw/zinc/29/31/50/1072293150.db2.gz HDDPGICSOYKCHO-CVXNTFFOSA-N 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/nfs/dbraw/zinc/41/36/57/1072413657.db2.gz WZRWKVZHCNWGLI-KEBDBYFISA-N -1 0 557.784 5.486 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000409107644 1072413676 /nfs/dbraw/zinc/41/36/76/1072413676.db2.gz SSCYIJUQVRYNSB-YDZHTSKRSA-N -1 0 601.464 6.344 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(Cl)c1Cl ZINC000409126741 1072450906 /nfs/dbraw/zinc/45/09/06/1072450906.db2.gz BJAIKZNGTXUNIQ-UHFFFAOYSA-N -1 0 556.276 5.910 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(I)cc4)C3=O)o2)cc1Cl ZINC000409339687 1072472775 /nfs/dbraw/zinc/47/27/75/1072472775.db2.gz KOHNRYJALVTWRH-GRSHGNNSSA-N -1 0 608.797 5.578 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O ZINC000409136701 1072477495 /nfs/dbraw/zinc/47/74/95/1072477495.db2.gz ULFVUQNCAYHQFI-VIZOYTHASA-N -1 0 517.184 5.456 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(Br)c2)C1=O ZINC000409129881 1072517446 /nfs/dbraw/zinc/51/74/46/1072517446.db2.gz HNYXNXOSGDTMRH-VXLYETTFSA-N -1 0 532.799 5.956 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409143111 1072543521 /nfs/dbraw/zinc/54/35/21/1072543521.db2.gz NAVVGHGUFOMWLS-KOEQRZSOSA-N -1 0 643.499 6.636 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O ZINC000409141807 1072551844 /nfs/dbraw/zinc/55/18/44/1072551844.db2.gz KDEDJWPTUZJVMA-PJQLUOCWSA-N -1 0 507.178 6.000 40 0 KKABRM CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)c1 ZINC000409156585 1072593871 /nfs/dbraw/zinc/59/38/71/1072593871.db2.gz GONWENIHTIUDAH-MTJSOVHGSA-N -1 0 508.577 5.350 40 0 KKABRM CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409153610 1072611477 /nfs/dbraw/zinc/61/14/77/1072611477.db2.gz IJEHAGYJUJRBLM-QYJHSCKRSA-N -1 0 699.181 6.345 40 0 KKABRM CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409151638 1072622533 /nfs/dbraw/zinc/62/25/33/1072622533.db2.gz CRDKJKVXCFHWNS-QTTRZTASSA-N -1 0 607.084 5.199 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 ZINC000409377191 1072624659 /nfs/dbraw/zinc/62/46/59/1072624659.db2.gz FOKNMYFTXPVUFB-UXHICEINSA-N -1 0 569.410 5.199 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 ZINC000409377195 1072624770 /nfs/dbraw/zinc/62/47/70/1072624770.db2.gz FOKNMYFTXPVUFB-WOJBJXKFSA-N -1 0 569.410 5.199 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 ZINC000409377189 1072624825 /nfs/dbraw/zinc/62/48/25/1072624825.db2.gz FOKNMYFTXPVUFB-PMACEKPBSA-N -1 0 569.410 5.199 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 ZINC000409377193 1072624893 /nfs/dbraw/zinc/62/48/93/1072624893.db2.gz FOKNMYFTXPVUFB-VQTJNVASSA-N -1 0 569.410 5.199 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000409377093 1072626007 /nfs/dbraw/zinc/62/60/07/1072626007.db2.gz GFKWDGKSZZGNMD-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1I ZINC000409376317 1072629637 /nfs/dbraw/zinc/62/96/37/1072629637.db2.gz XASRDNNWIZXKRV-UXHICEINSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 ZINC000409375666 1072632290 /nfs/dbraw/zinc/63/22/90/1072632290.db2.gz NRKSSQRVNQPTQB-VQTJNVASSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)C1=O ZINC000409148994 1072638365 /nfs/dbraw/zinc/63/83/65/1072638365.db2.gz VOKDZSDGAIZUHY-VIZOYTHASA-N -1 0 655.635 5.249 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1I ZINC000409370386 1072654298 /nfs/dbraw/zinc/65/42/98/1072654298.db2.gz PYDODYFTCIGODK-WOJBJXKFSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000409369312 1072659125 /nfs/dbraw/zinc/65/91/25/1072659125.db2.gz AVESDRHBMPILAO-FCHUYYIVSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1Cl ZINC000409162867 1072666995 /nfs/dbraw/zinc/66/69/95/1072666995.db2.gz IWBJXVOQSXHDTG-GRSHGNNSSA-N -1 0 500.891 5.112 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Cl)c1 ZINC000409378821 1072673018 /nfs/dbraw/zinc/67/30/18/1072673018.db2.gz SAHNZYOGHADAMA-WOJBJXKFSA-N -1 0 603.855 5.852 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1 ZINC000409384117 1072681054 /nfs/dbraw/zinc/68/10/54/1072681054.db2.gz BDNDSTPRRDRYKZ-WOJBJXKFSA-N -1 0 648.306 5.961 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409384181 1072681528 /nfs/dbraw/zinc/68/15/28/1072681528.db2.gz BSNAHADWWHEHMS-WOJBJXKFSA-N -1 0 615.647 5.884 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)o1 ZINC000409386814 1072685030 /nfs/dbraw/zinc/68/50/30/1072685030.db2.gz SGTZFIBBUQPISP-SRZZPIQSSA-N -1 0 649.415 5.193 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000409386182 1072688553 /nfs/dbraw/zinc/68/85/53/1072688553.db2.gz LMSCBGLIOHIGIF-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(OCc4ccc(C(=O)[O-])cc4)ccc4ccccc43)C2=O)o1 ZINC000409385954 1072689098 /nfs/dbraw/zinc/68/90/98/1072689098.db2.gz MSXJQGOPMLPYMM-AFUMVMLFSA-N -1 0 543.553 5.733 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1C ZINC000409385241 1072693946 /nfs/dbraw/zinc/69/39/46/1072693946.db2.gz GWPCPOHRMDIMBE-FCHUYYIVSA-N -1 0 597.464 5.815 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Cl ZINC000409384261 1072699924 /nfs/dbraw/zinc/69/99/24/1072699924.db2.gz CCAFDWMRIIILRT-UXHICEINSA-N -1 0 603.855 5.852 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Cl ZINC000409384262 1072699938 /nfs/dbraw/zinc/69/99/38/1072699938.db2.gz CCAFDWMRIIILRT-VQTJNVASSA-N -1 0 603.855 5.852 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl ZINC000409382816 1072705458 /nfs/dbraw/zinc/70/54/58/1072705458.db2.gz PDCTUPAYDYQKSX-PMACEKPBSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409382353 1072707449 /nfs/dbraw/zinc/70/74/49/1072707449.db2.gz KKMZIAQEIQGFLT-VQTJNVASSA-N -1 0 571.196 5.775 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388375 1072738510 /nfs/dbraw/zinc/73/85/10/1072738510.db2.gz UUGVYVBWLDMAEO-FCHUYYIVSA-N -1 0 597.464 5.761 40 0 KKABRM CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388378 1072738517 /nfs/dbraw/zinc/73/85/17/1072738517.db2.gz UUGVYVBWLDMAEO-YADHBBJMSA-N -1 0 597.464 5.761 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409388261 1072739371 /nfs/dbraw/zinc/73/93/71/1072739371.db2.gz VESVNXWIQDGBSB-WOJBJXKFSA-N -1 0 571.196 5.775 40 0 KKABRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)ccc1Cl ZINC000409170213 1072746143 /nfs/dbraw/zinc/74/61/43/1072746143.db2.gz TUGZSQVNBKYGMK-NHDPSOOVSA-N -1 0 589.409 5.803 40 0 KKABRM COC(=O)c1cc(NC(=O)c2cc(SC3Oc4ccccc4S3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000409415818 1072785257 /nfs/dbraw/zinc/78/52/57/1072785257.db2.gz FCDOKJGPMAWRAA-UHFFFAOYSA-N -1 0 546.602 6.095 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409411782 1072791722 /nfs/dbraw/zinc/79/17/22/1072791722.db2.gz ZRMVVIOFYDHACE-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)cc1 ZINC000409411805 1072792269 /nfs/dbraw/zinc/79/22/69/1072792269.db2.gz ZVNFQBGGQQPIDF-UHFFFAOYSA-N -1 0 600.118 5.819 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409411799 1072792299 /nfs/dbraw/zinc/79/22/99/1072792299.db2.gz LKYBVYYGQWVDQA-UHFFFAOYSA-N -1 0 630.144 5.300 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000409410443 1072805300 /nfs/dbraw/zinc/80/53/00/1072805300.db2.gz XFGYSQNKMRTZPE-UHFFFAOYSA-N -1 0 624.062 6.521 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c(C)c1 ZINC000409410051 1072807105 /nfs/dbraw/zinc/80/71/05/1072807105.db2.gz KSPRHMKIXPPRFO-UHFFFAOYSA-N -1 0 540.085 6.072 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1 ZINC000409409954 1072807494 /nfs/dbraw/zinc/80/74/94/1072807494.db2.gz KGLMBTYBBARKAL-UHFFFAOYSA-N -1 0 562.113 5.266 40 0 KKABRM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000409409602 1072809400 /nfs/dbraw/zinc/80/94/00/1072809400.db2.gz IQWNZBKUHFAASK-UHFFFAOYSA-N -1 0 655.820 5.759 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)ccc2Cl)cc1 ZINC000409409323 1072810930 /nfs/dbraw/zinc/81/09/30/1072810930.db2.gz HLXXKKOQNVNPNV-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000409409422 1072811299 /nfs/dbraw/zinc/81/12/99/1072811299.db2.gz OUTHOLNSMFJAIU-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409408521 1072815803 /nfs/dbraw/zinc/81/58/03/1072815803.db2.gz DFNGMGHZUVDBNI-UHFFFAOYSA-N -1 0 520.010 5.323 40 0 KKABRM O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000409408349 1072816372 /nfs/dbraw/zinc/81/63/72/1072816372.db2.gz BZTVAVIMWVOSRQ-UHFFFAOYSA-N -1 0 663.777 7.267 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409191580 1072862548 /nfs/dbraw/zinc/86/25/48/1072862548.db2.gz ZPJXEPDJPYWQTM-LPYMAVHISA-N -1 0 635.863 6.861 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2Br)cc1 ZINC000409202921 1072911453 /nfs/dbraw/zinc/91/14/53/1072911453.db2.gz VEHMUHDWFNNPPH-SRZZPIQSSA-N -1 0 647.251 5.159 40 0 KKABRM COc1ccc([C@@H]2SC[C@H](NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@@H]2C(=O)[O-])c(OC)c1 ZINC001350724114 1072919422 /nfs/dbraw/zinc/91/94/22/1072919422.db2.gz HYOCLBUVPYODEB-SYKYGTKKSA-N -1 0 604.725 5.241 40 0 KKABRM O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I ZINC000409215246 1072950535 /nfs/dbraw/zinc/95/05/35/1072950535.db2.gz VZTHAIQJILIYSP-MKMNVTDBSA-N -1 0 594.608 5.411 40 0 KKABRM O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000409213947 1072954499 /nfs/dbraw/zinc/95/44/99/1072954499.db2.gz VVJAJZJOYSMHPP-MKMNVTDBSA-N -1 0 547.608 5.569 40 0 KKABRM CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409228961 1073024942 /nfs/dbraw/zinc/02/49/42/1073024942.db2.gz HSJYIWJBEQBHEA-LICLKQGHSA-N -1 0 555.244 5.935 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409235184 1073045474 /nfs/dbraw/zinc/04/54/74/1073045474.db2.gz BHNLNEACGHXPOG-WSDLNYQXSA-N -1 0 551.393 5.136 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409240671 1073105763 /nfs/dbraw/zinc/10/57/63/1073105763.db2.gz HKHBJHNGPWCYJR-WSDLNYQXSA-N -1 0 506.942 5.027 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000409240522 1073108981 /nfs/dbraw/zinc/10/89/81/1073108981.db2.gz LCWTYWZWEUGWHY-RGVLZGJSSA-N -1 0 606.654 6.240 40 0 KKABRM COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409240128 1073109885 /nfs/dbraw/zinc/10/98/85/1073109885.db2.gz JSRPUHYBPBTASS-WOJGMQOQSA-N -1 0 585.270 5.562 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409240167 1073110457 /nfs/dbraw/zinc/11/04/57/1073110457.db2.gz OVMTUCVXJBBXPM-YDZHTSKRSA-N -1 0 597.443 5.410 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2)cc1 ZINC000409239315 1073115404 /nfs/dbraw/zinc/11/54/04/1073115404.db2.gz MQQNLWNGJJDCRU-LPYMAVHISA-N -1 0 522.966 5.292 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409249572 1073142391 /nfs/dbraw/zinc/14/23/91/1073142391.db2.gz UTSJVJNITMMWOL-WSDLNYQXSA-N -1 0 506.942 5.027 40 0 KKABRM Cc1cc(C)c2c(c1)[C@H]([C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC001542978871 1073173931 /nfs/dbraw/zinc/17/39/31/1073173931.db2.gz MSVPKXTXGBHUFI-OURHYQSXSA-N -1 0 637.669 7.466 40 0 KKABRM CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)[C@H]3[C@@]4(C)CCC(=O)C(C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001560410052 1073195804 /nfs/dbraw/zinc/19/58/04/1073195804.db2.gz YKXPPSRZJUPJIM-LCAMKKDMSA-N -1 0 513.695 7.045 40 0 KKABRM CCCCCCC(CCCCCC)N1C(=O)C2=C3C4=C(C=C[C@@H]3C1=O)c1ccc3c5c(ccc(c15)[C@H]4C=C2)C(=O)N([C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C3=O ZINC001585333479 1073198687 /nfs/dbraw/zinc/19/86/87/1073198687.db2.gz AUDKXWFOWZHTLZ-JVDKFOEDSA-N -1 0 761.919 9.194 40 0 KKABRM CCOc1cc(C=C2SC(Nc3ccccc3C(=O)[O-])=NC2=O)ccc1OCc1ccccc1Cl ZINC000035042827 1073209359 /nfs/dbraw/zinc/20/93/59/1073209359.db2.gz QPAPQUHNFCYHAY-OEAKJJBVSA-N -1 0 508.983 6.098 40 0 KKABRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)o2)c1 ZINC000225538429 193971247 /nfs/dbraw/zinc/97/12/47/193971247.db2.gz OAXOONGKWPLHEC-FTJBHMTQSA-N -1 0 547.036 5.695 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OC(C)C)c(I)c2)C(=O)[O-])o1 ZINC000408634339 195479950 /nfs/dbraw/zinc/47/99/50/195479950.db2.gz UNWFHXNSJBFEBM-IUXPMGMMSA-N -1 0 698.704 6.613 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408634383 195480259 /nfs/dbraw/zinc/48/02/59/195480259.db2.gz QMFMNVUXZLOXRB-XYGWBWBKSA-N -1 0 570.498 7.467 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Br)cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634710 195481621 /nfs/dbraw/zinc/48/16/21/195481621.db2.gz WSQWQZYQWWJBKL-MYKKPKGFSA-N -1 0 599.459 6.322 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408634849 195482127 /nfs/dbraw/zinc/48/21/27/195482127.db2.gz VPRZUOLXFCYJCD-MTJSOVHGSA-N -1 0 608.297 7.611 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408634879 195482233 /nfs/dbraw/zinc/48/22/33/195482233.db2.gz XOENBWUZOSROHB-QRQIAZFYSA-N -1 0 578.134 7.739 40 0 KKABRM CCOc1cc(NC(=O)c2ccccc2Cl)c(OCC)cc1[N-]S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000000928863 551580902 /nfs/dbraw/zinc/58/09/02/551580902.db2.gz GAWHERFOJVAQBB-SOKVYYICSA-N -1 0 549.089 5.527 40 0 KKABRM CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000003771198 552416296 /nfs/dbraw/zinc/41/62/96/552416296.db2.gz LLJIXORYMKWQHW-PLQXQRLBSA-N -1 0 597.476 5.452 40 0 KKABRM CC(C)(O)c1ccccc1[C@H](O)C[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000003929150 552422833 /nfs/dbraw/zinc/42/28/33/552422833.db2.gz CHRNGXJVKOMERP-FPUIOERCSA-N -1 0 602.196 8.439 40 0 in-vitro KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000003954332 552423620 /nfs/dbraw/zinc/42/36/20/552423620.db2.gz ABKDQIYZBHXIDA-UHFFFAOYSA-N -1 0 649.911 7.132 40 0 aggregator,in-vitro KKABRM O=C(c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2)c1ccc2ccccc2c1 ZINC000004293490 552457281 /nfs/dbraw/zinc/45/72/81/552457281.db2.gz UUUPUHLWKDQKOO-ZCYQVOJMSA-N -1 0 558.819 5.873 40 0 KKABRM C/C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]12C(=O)[O-] ZINC000004429309 552460890 /nfs/dbraw/zinc/46/08/90/552460890.db2.gz KCLIRHUTOPOHKJ-CCEYSHKDSA-N -1 0 552.796 7.930 40 0 KKABRM CN1c2ccccc2C(C)(C)C1=C=Cc1cc(I)c([O-])c(I)c1 ZINC000004522477 552462611 /nfs/dbraw/zinc/46/26/11/552462611.db2.gz QWEGQJQEFLXLFJ-UHFFFAOYSA-N -1 0 529.159 5.525 40 0 KKABRM Nc1cccc(S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000006088391 552530112 /nfs/dbraw/zinc/53/01/12/552530112.db2.gz JWNJNYJEWKCDRT-UHFFFAOYSA-N -1 0 566.064 5.243 40 0 KKABRM COc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000008395870 552994143 /nfs/dbraw/zinc/99/41/43/552994143.db2.gz JQZZVKCHCABDLK-TZSBWULGSA-N -1 0 577.662 7.290 40 0 KKABRM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C5C(=Cc6ccc(Cl)cc6)CCC[C@H]5[C@H]4c4ccc(Cl)cc4)c=3c2=O)cc1 ZINC000008454370 553068564 /nfs/dbraw/zinc/06/85/64/553068564.db2.gz WPEPQBCAOGIBPU-VZSGZANQSA-N -1 0 627.532 6.418 40 0 KKABRM COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1 ZINC000008454584 553069423 /nfs/dbraw/zinc/06/94/23/553069423.db2.gz XXGZRAPAYYTHPU-GGCFSWKVSA-N -1 0 637.494 5.282 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000008454907 553070036 /nfs/dbraw/zinc/07/00/36/553070036.db2.gz ZTZQBWCQGCBWND-OZISRSJKSA-N -1 0 623.511 5.566 40 0 KKABRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc4ccccc42)C(=O)[C@@H]13 ZINC000008731992 553130199 /nfs/dbraw/zinc/13/01/99/553130199.db2.gz RNGSERBHOATKNP-CCQRZIMNSA-N -1 0 525.689 6.855 40 0 KKABRM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000008892786 553177030 /nfs/dbraw/zinc/17/70/30/553177030.db2.gz DBHLBLGNGCOVNZ-UHFFFAOYSA-N -1 0 500.201 5.750 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c(C)c1 ZINC000010112361 553328784 /nfs/dbraw/zinc/32/87/84/553328784.db2.gz UWBVFPRJVINFLR-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000013571957 553474092 /nfs/dbraw/zinc/47/40/92/553474092.db2.gz FVHADEARCRATIM-FUHIMQAGSA-N -1 0 519.406 5.023 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1 ZINC000014153255 553503226 /nfs/dbraw/zinc/50/32/26/553503226.db2.gz IUAXLWRHKRVJIO-UHFFFAOYSA-N -1 0 507.837 6.081 40 0 KKABRM O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014153394 553503228 /nfs/dbraw/zinc/50/32/28/553503228.db2.gz TVIXQPBYQNJLDJ-UHFFFAOYSA-N -1 0 509.052 6.685 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)cc1 ZINC000014154550 553504381 /nfs/dbraw/zinc/50/43/81/553504381.db2.gz LLANMEQRVJEHIH-UHFFFAOYSA-N -1 0 509.052 6.853 40 0 KKABRM CCOc1cc(/C=C2/S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000016161938 553555722 /nfs/dbraw/zinc/55/57/22/553555722.db2.gz OWEZATSYGXWNOX-RBXKPUFLSA-N -1 0 504.608 5.525 40 0 KKABRM COc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(C)C)C(=O)[O-])c(OC)c1 ZINC000071788203 553638304 /nfs/dbraw/zinc/63/83/04/553638304.db2.gz QPSOWMLPKHDMHL-MHZLTWQESA-N -1 0 503.595 5.954 40 0 KKABRM COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CC4(CC(=O)[O-])CCCC4)C=C3C)nc2c1 ZINC000072321025 553647813 /nfs/dbraw/zinc/64/78/13/553647813.db2.gz VKJOMQVTJJEOHN-VABKMULXSA-N -1 0 523.674 5.288 40 0 biogenic,in-vitro KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000020451168 553651007 /nfs/dbraw/zinc/65/10/07/553651007.db2.gz QTOZQEMOLLKGOX-UHFFFAOYSA-N -1 0 505.621 5.306 40 0 KKABRM Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c2ccccc2)cc1 ZINC000020456139 553653200 /nfs/dbraw/zinc/65/32/00/553653200.db2.gz QKVQGJINTCIUJD-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-] ZINC000076945477 553654458 /nfs/dbraw/zinc/65/44/58/553654458.db2.gz YACHGFWEQXFSBS-YMXSRMQUSA-N -1 0 540.741 6.785 40 0 in-vitro KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1Cl ZINC000020460119 553654882 /nfs/dbraw/zinc/65/48/82/553654882.db2.gz IEYAIFYDHMCZRX-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCc5ccccc54)cc3)cc2)n1 ZINC000020044514 553669726 /nfs/dbraw/zinc/66/97/26/553669726.db2.gz VLGRECUSKFFFSM-UHFFFAOYSA-N -1 0 527.650 5.099 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C=C[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000085341094 553678558 /nfs/dbraw/zinc/67/85/58/553678558.db2.gz QMLODXBXGHKIPQ-OAMRZTLBSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)[N-]c4ccccc4Sc4ccccc4)ccc32)cc1 ZINC000020766225 553697259 /nfs/dbraw/zinc/69/72/59/553697259.db2.gz GRJYCBPTVCJITO-UHFFFAOYSA-N -1 0 514.672 6.540 40 0 KKABRM Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)c2ccccc2C(=O)[O-])c(C(C)C)cc1Cl ZINC000097940034 553763287 /nfs/dbraw/zinc/76/32/87/553763287.db2.gz LJLZDDOHRNNLBC-UHFFFAOYSA-N -1 0 530.846 6.845 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000097942970 553768248 /nfs/dbraw/zinc/76/82/48/553768248.db2.gz HRWWSLKTHNUYBW-RCHCNPRSSA-N -1 0 579.274 6.169 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)cc1C(=O)N1CCCCCC1 ZINC000026120697 553817825 /nfs/dbraw/zinc/81/78/25/553817825.db2.gz KYGJQQRDEWXSMA-UHFFFAOYSA-N -1 0 529.728 5.242 40 0 KKABRM O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000028206685 553837668 /nfs/dbraw/zinc/83/76/68/553837668.db2.gz YXSDGXRXMATCDW-UHFFFAOYSA-N -1 0 504.995 6.136 40 0 KKABRM CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116556 553864921 /nfs/dbraw/zinc/86/49/21/553864921.db2.gz HFQYIUVWTOXAPW-UHFFFAOYSA-N -1 0 516.255 5.107 40 0 KKABRM Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc(C)c1Cl ZINC000032116763 553865246 /nfs/dbraw/zinc/86/52/46/553865246.db2.gz WNWPPNXAMGFEFC-UHFFFAOYSA-N -1 0 501.764 6.251 40 0 KKABRM COc1cc(OC)c([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H]2C)cc1OC ZINC000098007947 554065065 /nfs/dbraw/zinc/06/50/65/554065065.db2.gz VXITZFYYXWQHSG-NJDYNZTKSA-N -1 0 581.290 7.415 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C)cc1OC ZINC000098007958 554065112 /nfs/dbraw/zinc/06/51/12/554065112.db2.gz MDZIYURSLCOBIF-MGCAAAFFSA-N -1 0 558.472 7.766 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@H](c3ccc(C(C)(C)C)cc3)[C@@H]2C)cc1OC ZINC000098007953 554065123 /nfs/dbraw/zinc/06/51/23/554065123.db2.gz NIOOZSSPBISDDD-YIUNNBJSSA-N -1 0 538.482 7.397 40 0 KKABRM O=C([O-])c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2cc(Cl)cc(Cl)c2)cc1 ZINC000098008955 554068204 /nfs/dbraw/zinc/06/82/04/554068204.db2.gz WRTIFWCVJREZKY-UHFFFAOYSA-N -1 0 543.388 5.399 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 ZINC000098046028 554135181 /nfs/dbraw/zinc/13/51/81/554135181.db2.gz SSHXXUAFADCTCG-HVCNVCAESA-N -1 0 626.298 5.427 40 0 KKABRM O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000098047128 554147059 /nfs/dbraw/zinc/14/70/59/554147059.db2.gz MUYNTSPHTINIKT-POGFHVCPSA-N -1 0 578.444 5.339 40 0 KKABRM CCCCOc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000100007369 554178592 /nfs/dbraw/zinc/17/85/92/554178592.db2.gz ATUKUHNBKZPZPB-UHFFFAOYSA-N -1 0 530.238 5.216 40 0 KKABRM CCCCOc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 ZINC000100008085 554179308 /nfs/dbraw/zinc/17/93/08/554179308.db2.gz CDBNWRYVDTXXRN-UHFFFAOYSA-N -1 0 530.238 5.216 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1[C@H](O)[C@H](O)C(=O)CC(=O)CC(=O)[O-] ZINC000100070425 554200968 /nfs/dbraw/zinc/20/09/68/554200968.db2.gz UVDUPWCOLXAAMP-ZQWAWDFXSA-N -1 0 586.616 5.192 40 0 in-vitro KKABRM COc1cc2c(c(OC)c1)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)c1ccc(OCC(=O)[O-])cc1CC2 ZINC000100257716 554264738 /nfs/dbraw/zinc/26/47/38/554264738.db2.gz FRKBVZYHIZJWAP-MGBGTMOVSA-N -1 0 565.622 5.894 40 0 KKABRM Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000100308621 554297268 /nfs/dbraw/zinc/29/72/68/554297268.db2.gz HRBFQKXOJQIUOF-UHFFFAOYSA-N -1 0 554.466 6.287 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cccc2c(Br)cccc12 ZINC000100309888 554299323 /nfs/dbraw/zinc/29/93/23/554299323.db2.gz LUVLXIKPPNAHEF-UHFFFAOYSA-N -1 0 559.077 5.960 40 0 KKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000100309821 554299386 /nfs/dbraw/zinc/29/93/86/554299386.db2.gz 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VYXWHVDEWWHDLH-LJAQVGFWSA-N -1 0 692.882 8.056 40 0 in-vivo KKABRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100353265 554331860 /nfs/dbraw/zinc/33/18/60/554331860.db2.gz RHZKIDADPZWQRJ-UHSQPCAPSA-N -1 0 610.070 5.245 40 0 KKABRM CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)cc1 ZINC000058961895 554371202 /nfs/dbraw/zinc/37/12/02/554371202.db2.gz ZNYUTBRARIVLPJ-UHFFFAOYSA-N -1 0 507.593 5.376 40 0 KKABRM C=C1c2ccccc2[C@@H](COC(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)[O-])/C1=C/C ZINC000100497718 554404959 /nfs/dbraw/zinc/40/49/59/554404959.db2.gz GWDSPNIKSFFCEA-AQUOLGRASA-N -1 0 609.726 7.202 40 0 KKABRM O=C(C(=C([O-])c1cccs1)[C@@H](Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000100538455 554412488 /nfs/dbraw/zinc/41/24/88/554412488.db2.gz ZQKPSUBOTHMMJH-VXKWHMMOSA-N -1 0 522.375 7.992 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059852669 554452168 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ZINC000104656949 571384236 /nfs/dbraw/zinc/38/42/36/571384236.db2.gz MDYIEBMQTVXIJM-VVNKCDPRSA-N -1 0 535.452 5.340 40 0 KKABRM O=C([O-])c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)c1 ZINC000104658994 571384802 /nfs/dbraw/zinc/38/48/02/571384802.db2.gz NQSXJKINEHOBTF-PQRKSKNISA-N -1 0 530.605 5.277 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)sc2=N1 ZINC000104676641 571385104 /nfs/dbraw/zinc/38/51/04/571385104.db2.gz NKUVNTOVKJJFFL-HDFSHUSISA-N -1 0 584.694 5.660 40 0 KKABRM Cn1c2ccccc2c([O-])c(C(=O)C[C@H](Nc2cccc3cccc(N)c32)c2ccc3c(c2)OCO3)c1=O ZINC000104827663 571386805 /nfs/dbraw/zinc/38/68/05/571386805.db2.gz MAKHDQXFWHAQPV-QFIPXVFZSA-N -1 0 507.546 5.134 40 0 KKABRM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl ZINC000104867062 571386994 /nfs/dbraw/zinc/38/69/94/571386994.db2.gz KBLNZYVQVWAZRK-CHWSQXEVSA-N -1 0 586.255 6.810 40 0 KKABRM 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O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cc(I)cc(I)c1Br ZINC000150469234 571508639 /nfs/dbraw/zinc/50/86/39/571508639.db2.gz ALZHKWWTDWHPKC-UHFFFAOYSA-N -1 0 701.716 6.141 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000150469971 571508899 /nfs/dbraw/zinc/50/88/99/571508899.db2.gz IPOCMIXHEHXXJB-NSCUHMNNSA-N -1 0 643.977 5.977 40 0 KKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1cc(I)cc(I)c1Br ZINC000150480907 571512300 /nfs/dbraw/zinc/51/23/00/571512300.db2.gz KYMATNFINBUCDZ-UHFFFAOYSA-N -1 0 671.907 5.798 40 0 KKABRM Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1C ZINC000224283679 571513030 /nfs/dbraw/zinc/51/30/30/571513030.db2.gz AIWJVJYNSCTHEL-RPBOFIJWSA-N -1 0 504.011 6.487 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5[O-])c(=O)n42)c2ccccc2CC3)cc1 ZINC000161901296 571531168 /nfs/dbraw/zinc/53/11/68/571531168.db2.gz SNFDUBQIHHCUPA-ITIZVALFSA-N -1 0 624.354 5.558 40 0 KKABRM 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KKABRM CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000408604703 572274129 /nfs/dbraw/zinc/27/41/29/572274129.db2.gz HUUDVQADBQNLHD-UHFFFAOYSA-N -1 0 515.031 5.967 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1cccc2ccccc21 ZINC000408611765 572276702 /nfs/dbraw/zinc/27/67/02/572276702.db2.gz RGUROZUZNOSMEO-UHFFFAOYSA-N -1 0 553.396 6.732 40 0 KKABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408613673 572277341 /nfs/dbraw/zinc/27/73/41/572277341.db2.gz XEFGEMBRYAFGFO-UHFFFAOYSA-N -1 0 500.020 5.184 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408614183 572277797 /nfs/dbraw/zinc/27/77/97/572277797.db2.gz ZNBAIKXIIFLXEM-UHFFFAOYSA-N -1 0 580.806 5.589 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)ccc21 ZINC000408614458 572277872 /nfs/dbraw/zinc/27/78/72/572277872.db2.gz CLLZGVHEIZQUBD-UHFFFAOYSA-N -1 0 532.065 7.138 40 0 KKABRM 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COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])o1 ZINC000408630722 572286468 /nfs/dbraw/zinc/28/64/68/572286468.db2.gz ANXQXJUKVNOJSW-JJFYIABZSA-N -1 0 563.846 7.502 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])o1 ZINC000408630702 572286491 /nfs/dbraw/zinc/28/64/91/572286491.db2.gz AJZGNNFKILFMAX-ODLFYWEKSA-N -1 0 533.787 6.639 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630810 572286606 /nfs/dbraw/zinc/28/66/06/572286606.db2.gz BFVSQJRPLSEJTI-ZMFRSBBQSA-N -1 0 565.623 5.927 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])o1 ZINC000408631123 572287094 /nfs/dbraw/zinc/28/70/94/572287094.db2.gz CEZIIJMCQBKJRM-QFEZKATASA-N -1 0 566.466 7.581 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631165 572287151 /nfs/dbraw/zinc/28/71/51/572287151.db2.gz CMBUKUFYULMWDH-MIXAMLLLSA-N -1 0 565.098 7.992 40 0 KKABRM COC(=O)c1cc(-c2ccc(/C=C(\Sc3nnc(-c4cc(OC)cc(OC)c4)o3)C(=O)[O-])o2)ccc1Cl ZINC000408631307 572287294 /nfs/dbraw/zinc/28/72/94/572287294.db2.gz DGOZJCXJXDFQCE-MTJSOVHGSA-N -1 0 542.953 5.672 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408631356 572287448 /nfs/dbraw/zinc/28/74/48/572287448.db2.gz DLCKFUYLWAWMMJ-MNDYBZJGSA-N -1 0 603.741 7.103 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)cc(Br)c2OC)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631619 572287791 /nfs/dbraw/zinc/28/77/91/572287791.db2.gz GAIXWHIFLFUKOS-NVMNQCDNSA-N -1 0 599.301 5.734 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408631705 572287936 /nfs/dbraw/zinc/28/79/36/572287936.db2.gz ASZQDNQSJWFDPB-UUYOSTAYSA-N -1 0 562.862 7.237 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631829 572287978 /nfs/dbraw/zinc/28/79/78/572287978.db2.gz LZUHJYIKHLDPNI-AFPJDJCSSA-N -1 0 671.784 8.008 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631844 572288071 /nfs/dbraw/zinc/28/80/71/572288071.db2.gz GSVQBCUUKHHLBJ-IUXPMGMMSA-N -1 0 585.274 5.431 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])n[nH]1 ZINC000408631885 572288219 /nfs/dbraw/zinc/28/82/19/572288219.db2.gz MUZXDTUQTDAZPK-ODLFYWEKSA-N -1 0 532.803 6.374 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000408632008 572288281 /nfs/dbraw/zinc/28/82/81/572288281.db2.gz CMTXBYPHJMCDBJ-MYYYXRDXSA-N -1 0 562.441 7.549 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C(=O)[O-])o2)c1 ZINC000408632115 572288296 /nfs/dbraw/zinc/28/82/96/572288296.db2.gz HKQJBQNTULAZBW-JAIQZWGSSA-N -1 0 519.362 6.538 40 0 KKABRM CCOc1c(I)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1I ZINC000408631962 572288310 /nfs/dbraw/zinc/28/83/10/572288310.db2.gz BSUSLBYZNOIXSH-BOPFTXTBSA-N -1 0 681.721 6.444 40 0 KKABRM Cc1ccc(-n2c(-c3ccccc3)cc(C=C(Sc3n[nH]c(-c4ccc(Cl)cc4)n3)C(=O)[O-])c2-c2ccccc2)cc1 ZINC000408632020 572288315 /nfs/dbraw/zinc/28/83/15/572288315.db2.gz CPZWDWRJURBFAH-OFWBYEQRSA-N -1 0 589.120 8.776 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccccc2Cl)c(Br)c1)Sc1nc2ccccc2o1 ZINC000408631968 572288338 /nfs/dbraw/zinc/28/83/38/572288338.db2.gz BUWCABHYGXVXAM-MTJSOVHGSA-N -1 0 516.800 7.041 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632173 572288447 /nfs/dbraw/zinc/28/84/47/572288447.db2.gz HSXUOGVCTNPKDG-VROXFSQNSA-N -1 0 588.469 6.601 40 0 KKABRM CCCc1nc(SC(=Cc2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632125 572288454 /nfs/dbraw/zinc/28/84/54/572288454.db2.gz NPOIYIOZVXXXED-BKUYFWCQSA-N -1 0 511.445 6.049 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])n[nH]1 ZINC000408632139 572288456 /nfs/dbraw/zinc/28/84/56/572288456.db2.gz NSPVZSRAWFFUOA-NYAPKIOYSA-N -1 0 671.784 8.008 40 0 KKABRM CCn1c(S/C(=C\c2c3cccc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632157 572288460 /nfs/dbraw/zinc/28/84/60/572288460.db2.gz HRJKRHNLBNNGKQ-UQQQWYQISA-N -1 0 540.645 6.657 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632296 572288615 /nfs/dbraw/zinc/28/86/15/572288615.db2.gz PUFVGWBEIAPGEY-CFRMEGHHSA-N -1 0 517.010 6.355 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632363 572288725 /nfs/dbraw/zinc/28/87/25/572288725.db2.gz DYMCGCGTOIVJRL-MOSHPQCFSA-N -1 0 519.932 7.115 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(Br)c2OC)C(=O)[O-])o1 ZINC000408632416 572288742 /nfs/dbraw/zinc/28/87/42/572288742.db2.gz IRARXHMWADQDHI-UUASQNMZSA-N -1 0 576.650 6.150 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408632611 572288944 /nfs/dbraw/zinc/28/89/44/572288944.db2.gz RZUXMKCDIIAJQP-JJFYIABZSA-N -1 0 607.313 7.346 40 0 KKABRM O=C([O-])C(=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632638 572289082 /nfs/dbraw/zinc/28/90/82/572289082.db2.gz GFZGBBMIXROPIN-UKWGHVSLSA-N -1 0 784.628 8.438 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632679 572289108 /nfs/dbraw/zinc/28/91/08/572289108.db2.gz GUWPLXAGSISCQT-FBHDLOMBSA-N -1 0 568.265 8.147 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OCc4ccccc4)ccc4ccccc43)C(=O)[O-])o2)c1 ZINC000408632712 572289129 /nfs/dbraw/zinc/28/91/29/572289129.db2.gz JTHUVWYJCYDTML-PKAZHMFMSA-N -1 0 540.597 6.704 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[O-])o1 ZINC000408632816 572289290 /nfs/dbraw/zinc/28/92/90/572289290.db2.gz KQMFEABPGUNJLQ-WQRHYEAKSA-N -1 0 526.983 6.237 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632780 572289319 /nfs/dbraw/zinc/28/93/19/572289319.db2.gz KLEBSVSLZAATLC-DICXZTSXSA-N -1 0 558.635 6.342 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408632892 572289409 /nfs/dbraw/zinc/28/94/09/572289409.db2.gz KWXOQWRCCHSAGC-MXAYSNPKSA-N -1 0 533.606 5.684 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])n[nH]1 ZINC000408633046 572289678 /nfs/dbraw/zinc/28/96/78/572289678.db2.gz VKBMIMORECNXIS-JJFYIABZSA-N -1 0 562.862 7.237 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633078 572289703 /nfs/dbraw/zinc/28/97/03/572289703.db2.gz LIXROYMWSITJLF-MXAYSNPKSA-N -1 0 552.052 6.432 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)[O-])o1 ZINC000408633203 572289811 /nfs/dbraw/zinc/28/98/11/572289811.db2.gz MGZFUJJENAODNX-MSXFZWOLSA-N -1 0 535.984 6.759 40 0 KKABRM CCn1c(S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633237 572289945 /nfs/dbraw/zinc/28/99/45/572289945.db2.gz JFEOMPHLGNLNOP-IUXPMGMMSA-N -1 0 508.781 5.327 40 0 KKABRM 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572313571 /nfs/dbraw/zinc/31/35/71/572313571.db2.gz NUBAUUISSWKRTJ-HKBQPEDESA-N -1 0 519.613 5.595 40 0 KKABRM CCOc1ccc(C)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c(CCc2ccccc2)c1 ZINC000257277818 572313618 /nfs/dbraw/zinc/31/36/18/572313618.db2.gz NZNXXENBAALHAS-UHFFFAOYSA-N -1 0 567.629 6.983 40 0 KKABRM CCCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(CCc2ccccc2)c1 ZINC000257277782 572313675 /nfs/dbraw/zinc/31/36/75/572313675.db2.gz NZIUULKCFPSBHH-UHFFFAOYSA-N -1 0 577.724 5.450 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(CCC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 ZINC000257277805 572313683 /nfs/dbraw/zinc/31/36/83/572313683.db2.gz NZLUBGZWMGYZKI-UHFFFAOYSA-N -1 0 571.048 7.663 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2cc(OCC(=O)[O-])ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 ZINC000257281329 572313946 /nfs/dbraw/zinc/31/39/46/572313946.db2.gz OORLKACKUJBWKY-JJKGKUPCSA-N -1 0 515.647 5.751 40 0 KKABRM C[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)COc1c(Br)cccc1C(=O)[O-] ZINC000257282584 572314019 /nfs/dbraw/zinc/31/40/19/572314019.db2.gz OUJLZNGYIWQCRC-MRXNPFEDSA-N -1 0 512.356 5.045 40 0 KKABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)c1 ZINC000257283561 572314235 /nfs/dbraw/zinc/31/42/35/572314235.db2.gz OYVOUXGZCOVVOZ-SSEXGKCCSA-N -1 0 506.042 5.673 40 0 KKABRM C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000257285385 572314432 /nfs/dbraw/zinc/31/44/32/572314432.db2.gz PGVJYRWBWBRWNU-SANMLTNESA-N -1 0 502.369 5.796 40 0 KKABRM COc1cc(CC(=O)N(CCc2cccc(C)c2)CC(=O)[O-])cc2c1O[C@@H](c1ccc(F)cc1)[C@H](C)C2 ZINC000257285566 572314538 /nfs/dbraw/zinc/31/45/38/572314538.db2.gz PHUDVYYMTYVHOA-ACSYHNTCSA-N -1 0 505.586 5.153 40 0 KKABRM COc1cc(C(=O)N(CCc2ccccc2)CC(=O)[O-])cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257288791 572314779 /nfs/dbraw/zinc/31/47/79/572314779.db2.gz PVSFIKMXDXHNIJ-MUUNZHRXSA-N -1 0 511.977 5.194 40 0 KKABRM COc1cccc(-c2cc(-c3c(C)cc(C(C)C)cc3OCC(=O)[O-])nn2-c2ccc(Cl)cc2)c1OC 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CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)[O-])Cc3ccc(Br)cc3F)CC[C@@H]2O)cc1 ZINC000257305343 572316301 /nfs/dbraw/zinc/31/63/01/572316301.db2.gz SPOFLRRCNJZZNB-DKLXNKCPSA-N -1 0 535.454 5.157 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2c(OCC(=O)[O-])cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 ZINC000257307849 572316546 /nfs/dbraw/zinc/31/65/46/572316546.db2.gz TUJNKLRZIBQZEY-MAGBSVPQSA-N -1 0 515.647 5.751 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000257309608 572316705 /nfs/dbraw/zinc/31/67/05/572316705.db2.gz UBPCBUNDUMOSOF-GDLZYMKVSA-N -1 0 525.567 6.492 40 0 KKABRM COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(Br)cccc1C(=O)[O-] ZINC000257308346 572316736 /nfs/dbraw/zinc/31/67/36/572316736.db2.gz TWKDZQXZCAPBGP-UHFFFAOYSA-N -1 0 523.383 5.245 40 0 KKABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OCC3(CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)C[C@H]21 ZINC000257309545 572316748 /nfs/dbraw/zinc/31/67/48/572316748.db2.gz UBINYUKCEKSETF-MGONOCMRSA-N -1 0 502.611 5.113 40 0 KKABRM Cc1ccc(C(=O)[O-])c(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3(Br)c5ccccc5C4c4ccccc43)c2)c1 ZINC000408673545 572316772 /nfs/dbraw/zinc/31/67/72/572316772.db2.gz SUQRBKSEPWUOGL-DUKXJIFFSA-N -1 0 607.460 5.849 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)c(CCC2CCCCC2)n1 ZINC000257312629 572317133 /nfs/dbraw/zinc/31/71/33/572317133.db2.gz UOVYRVYPLIHQRW-UHFFFAOYSA-N -1 0 541.117 5.441 40 0 KKABRM Cc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c(OCc2ccc(Br)cc2)c1 ZINC000257314177 572317252 /nfs/dbraw/zinc/31/72/52/572317252.db2.gz UVQLDLKBNXOAIW-UHFFFAOYSA-N -1 0 539.245 5.218 40 0 KKABRM CC(C)=CCC[C@]1(C)Oc2c(OCCCCC(=O)[O-])cccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 ZINC000257315529 572317396 /nfs/dbraw/zinc/31/73/96/572317396.db2.gz VBVHPCNITVCSLL-WLIAIIHGSA-N -1 0 571.755 7.313 40 0 KKABRM COc1cc(CC(=O)N(CCc2ccccc2C)CC(=O)[O-])cc2c1O[C@@H](c1ccc(F)cc1)[C@H](C)C2 ZINC000257332276 572318993 /nfs/dbraw/zinc/31/89/93/572318993.db2.gz XWNRMHCCIHMFAI-ACSYHNTCSA-N -1 0 505.586 5.153 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257332356 572318995 /nfs/dbraw/zinc/31/89/95/572318995.db2.gz XWYODGRQLNTBPP-GDLZYMKVSA-N -1 0 510.005 5.504 40 0 KKABRM O=C([O-])CCc1c(-c2cc(Cl)ccc2OCc2ccccc2)nn(CCc2ccccc2)c1-c1cccc(Br)c1 ZINC000257333261 572319193 /nfs/dbraw/zinc/31/91/93/572319193.db2.gz YAWKHRHFGLVEGP-UHFFFAOYSA-N -1 0 615.955 8.472 40 0 KKABRM CCCCn1nc(-c2cc(CCC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1ccc(F)cc1 ZINC000257338235 572319587 /nfs/dbraw/zinc/31/95/87/572319587.db2.gz YWNSNJHWOMAFDD-UHFFFAOYSA-N -1 0 507.005 7.406 40 0 KKABRM CCCOc1cc(OC)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)c(CCc2ccccc2)c1 ZINC000257338481 572319675 /nfs/dbraw/zinc/31/96/75/572319675.db2.gz YXPNGVYCFXASAV-UHFFFAOYSA-N -1 0 608.554 6.817 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)[O-])cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21 ZINC000257339806 572319771 /nfs/dbraw/zinc/31/97/71/572319771.db2.gz ZDHIFXJVDQEDEM-VJRSUYETSA-N -1 0 543.701 6.531 40 0 KKABRM CC(C)=CCC[C@@]1(C)Oc2cc(OCCCCC(=O)[O-])ccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21 ZINC000257338899 572319798 /nfs/dbraw/zinc/31/97/98/572319798.db2.gz YZJBHJSDEHADSS-HYEGGMENSA-N -1 0 571.755 7.313 40 0 KKABRM CC1(C)Oc2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2[C@@H]2O[C@H](Cc3ccc(F)cc3)CC[C@H]21 ZINC000257342639 572320060 /nfs/dbraw/zinc/32/00/60/572320060.db2.gz ZPNFXJIJTCABHP-NZJKTDFXSA-N -1 0 544.044 5.848 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)c3ccccc3Br)[C@H](CCc3ccc(Cl)cc3)O[C@H]21 ZINC000257344975 572320306 /nfs/dbraw/zinc/32/03/06/572320306.db2.gz ZZKWQRJNBNXAIS-YFOIWNFJSA-N -1 0 675.085 7.771 40 0 KKABRM CC(C)c1nc([N-]S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 ZINC000072130567 1069682654 /nfs/dbraw/zinc/68/26/54/1069682654.db2.gz POGQSTILWBTFOJ-SVKRATOZSA-N -1 0 563.692 5.433 40 0 KKABRM Cc1ccccc1[C@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)CCC(=O)[O-] ZINC000046085313 1069679443 /nfs/dbraw/zinc/67/94/43/1069679443.db2.gz HHTJDKULRAUYNY-AREMUKBSSA-N -1 0 512.009 6.715 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)[O-])cc5)o4)c(=O)n32)cc1 ZINC000408822136 1070000962 /nfs/dbraw/zinc/00/09/62/1070000962.db2.gz BJSDXSAAWFXIEE-MRWVFDTMSA-N -1 0 619.699 5.458 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)sc2=N1 ZINC000408828056 1070009259 /nfs/dbraw/zinc/00/92/59/1070009259.db2.gz IPGMCELGTOHBBU-UTAOYMJKSA-N -1 0 624.759 5.979 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408831650 1070022025 /nfs/dbraw/zinc/02/20/25/1070022025.db2.gz OPNWUMWVLDEUBS-WCNLKWBDSA-N -1 0 681.472 5.273 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408839698 1070041684 /nfs/dbraw/zinc/04/16/84/1070041684.db2.gz CEYCGTXKBVNAPV-JOHYPREOSA-N -1 0 646.721 5.221 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408838096 1070047641 /nfs/dbraw/zinc/04/76/41/1070047641.db2.gz RKBAAOHUZBKWJS-FWESEHMYSA-N -1 0 608.647 5.341 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000408838411 1070048110 /nfs/dbraw/zinc/04/81/10/1070048110.db2.gz VTZSYDBEPHVBJU-ZHGFHMGHSA-N -1 0 622.724 5.274 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000408848355 1070051426 /nfs/dbraw/zinc/05/14/26/1070051426.db2.gz YDNJTIIHMBYHLG-WWWKDLBZSA-N -1 0 605.672 5.231 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408846132 1070053443 /nfs/dbraw/zinc/05/34/43/1070053443.db2.gz XPEWZZZPMHXWJH-KCPLEYNQSA-N -1 0 622.246 5.116 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000408863642 1070079735 /nfs/dbraw/zinc/07/97/35/1070079735.db2.gz OEHRYOYQSLRWPB-ADUBFANXSA-N -1 0 725.219 6.274 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)cc4)c(=O)n32)c1 ZINC000408861220 1070077401 /nfs/dbraw/zinc/07/74/01/1070077401.db2.gz ACXUMDBYDGWMBX-SAGCDJCOSA-N -1 0 631.710 5.160 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2Cl)cc1 ZINC000408868099 1070088740 /nfs/dbraw/zinc/08/87/40/1070088740.db2.gz NIYBPPNFVAAJSO-UUYOSTAYSA-N -1 0 540.956 5.431 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)[O-])cc5C)o4)c(=O)n32)cc1 ZINC000408919791 1070223347 /nfs/dbraw/zinc/22/33/47/1070223347.db2.gz CKXLHSUKRDFBBE-SUAMDDGLSA-N -1 0 588.707 5.175 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000408920935 1070227816 /nfs/dbraw/zinc/22/78/16/1070227816.db2.gz LXKJFKKMCMKLPQ-ZSJKCPIUSA-N -1 0 609.125 5.520 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000408921355 1070229099 /nfs/dbraw/zinc/22/90/99/1070229099.db2.gz BSPOEJPXQYNTFK-DUBROFONSA-N -1 0 693.382 5.070 40 0 KKABRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Br)c([O-])c(I)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408924077 1070241788 /nfs/dbraw/zinc/24/17/88/1070241788.db2.gz PXSVNNRSLDNSGS-LPRAYXGFSA-N -1 0 759.338 5.575 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408941781 1070301543 /nfs/dbraw/zinc/30/15/43/1070301543.db2.gz QNCIAYFPIYDQPV-NBQDTTAVSA-N -1 0 735.653 6.024 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n21 ZINC000408942479 1070303390 /nfs/dbraw/zinc/30/33/90/1070303390.db2.gz DPMBSSVRDGRRLX-ORVZPOCUSA-N -1 0 651.535 5.225 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n21 ZINC000408946928 1070309911 /nfs/dbraw/zinc/30/99/11/1070309911.db2.gz IXZROKGJZWYKKS-NFYDWNOTSA-N -1 0 671.953 5.570 40 0 KKABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408963801 1070329408 /nfs/dbraw/zinc/32/94/08/1070329408.db2.gz ACBCCBBBWWMXKZ-NHDPSOOVSA-N -1 0 527.360 5.372 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408993410 1070368561 /nfs/dbraw/zinc/36/85/61/1070368561.db2.gz DQEQMOSTKZUJBM-PNZYDNNZSA-N -1 0 595.098 5.132 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408994953 1070371611 /nfs/dbraw/zinc/37/16/11/1070371611.db2.gz JXTWXTUPQNHRNZ-ZHGFHMGHSA-N -1 0 590.657 5.202 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409016351 1070396465 /nfs/dbraw/zinc/39/64/65/1070396465.db2.gz RNQYEOOVLQBNQH-KAEGSSFASA-N -1 0 803.071 6.131 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039862 1070441050 /nfs/dbraw/zinc/44/10/50/1070441050.db2.gz XAFHGLZOZIJOTE-PGUFECHJSA-N -1 0 800.080 5.442 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Cl)c3[O-])sc2=N1 ZINC000409050778 1070466041 /nfs/dbraw/zinc/46/60/41/1070466041.db2.gz ZPXZMGCJKCLZEF-IOKRJLGCSA-N -1 0 626.356 5.362 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409088288 1070522213 /nfs/dbraw/zinc/52/22/13/1070522213.db2.gz WPIZROMQGDJTBG-ITIZVALFSA-N -1 0 657.926 5.181 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)cc1 ZINC000409105868 1070540098 /nfs/dbraw/zinc/54/00/98/1070540098.db2.gz JKPDBYANYRJIEA-ZVHZXABRSA-N -1 0 688.496 5.651 40 0 KKABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000409118631 1070544838 /nfs/dbraw/zinc/54/48/38/1070544838.db2.gz QCFOZPMATNNBCU-INIZCTEOSA-N -1 0 506.089 6.683 40 0 KKABRM CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1OC ZINC000409162650 1070581488 /nfs/dbraw/zinc/58/14/88/1070581488.db2.gz GQVALHNPHHUKJA-NULZLWRNSA-N -1 0 651.137 5.597 40 0 KKABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409190103 1070606910 /nfs/dbraw/zinc/60/69/10/1070606910.db2.gz WJBYBPPTLROQKN-MFOYZWKCSA-N -1 0 510.797 5.334 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409238316 1070654050 /nfs/dbraw/zinc/65/40/50/1070654050.db2.gz MSTOMWWHZCTWRO-WSDLNYQXSA-N -1 0 551.393 5.136 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2Cl)cc1 ZINC000408880653 1070786319 /nfs/dbraw/zinc/78/63/19/1070786319.db2.gz HROVMUXFTVJNKX-NHDPSOOVSA-N -1 0 548.831 7.161 40 0 KKABRM Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000409360253 1070888001 /nfs/dbraw/zinc/88/80/01/1070888001.db2.gz DLFYLXUDZBFLBS-UHFFFAOYSA-N -1 0 548.235 5.445 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F ZINC000409381398 1070898958 /nfs/dbraw/zinc/89/89/58/1070898958.db2.gz GRDYNKGSPGMAHE-UXHICEINSA-N -1 0 570.303 5.487 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)[O-])c(C)c1 ZINC000409377063 1070903869 /nfs/dbraw/zinc/90/38/69/1070903869.db2.gz FWWPOFKNQWQWAU-VXKWHMMOSA-N -1 0 530.360 5.085 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378288 1070904377 /nfs/dbraw/zinc/90/43/77/1070904377.db2.gz ONSGSLIXIUDYTG-FGZHOGPDSA-N -1 0 641.473 5.375 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387387 1070909860 /nfs/dbraw/zinc/90/98/60/1070909860.db2.gz WJLCYLHFOYYFAM-MTJSOVHGSA-N -1 0 510.612 6.108 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1cccc(C(=O)[O-])c1 ZINC000408901386 1070920390 /nfs/dbraw/zinc/92/03/90/1070920390.db2.gz DUKNJYDEMVZMJV-YDZHTSKRSA-N -1 0 554.418 6.366 40 0 KKABRM CC(C)(C)OC(=O)N1CCc2cc(CCC(=O)N(Cc3ccccc3)Cc3ccc(C(=O)[O-])cc3)ccc2C1 ZINC000585091728 1070983156 /nfs/dbraw/zinc/98/31/56/1070983156.db2.gz FSVRYYSIDUOQLX-UHFFFAOYSA-N -1 0 528.649 5.840 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1C[C@@H](C(=O)N(CC(=O)[O-])Cc3ccc(Cl)cc3)[C@@H](Cc3cccc(Cl)c3)O[C@@H]21 ZINC000585263181 1070987719 /nfs/dbraw/zinc/98/77/19/1070987719.db2.gz FWUUWDBMJZGUNV-OGQOOFKISA-N -1 0 624.605 7.880 40 0 KKABRM CC(C)(C)c1ccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CC(=O)[O-])Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000585266411 1070990386 /nfs/dbraw/zinc/99/03/86/1070990386.db2.gz AOFVZLPUFYUFNM-UHFFFAOYSA-N -1 0 630.711 6.868 40 0 KKABRM O=C([O-])c1cc(O[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)ccc1OCCOc1ccc(Cl)cc1 ZINC000585266381 1070990517 /nfs/dbraw/zinc/99/05/17/1070990517.db2.gz VKLAYLNHSLBOSU-QFIPXVFZSA-N -1 0 566.459 5.382 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H](Oc3ccc(OCCCOc4ccc(Cl)cc4)c(C(=O)[O-])c3)C2)cc1 ZINC000585266300 1070991202 /nfs/dbraw/zinc/99/12/02/1070991202.db2.gz JHNRPRNYZFDBHU-AREMUKBSSA-N -1 0 588.122 6.242 40 0 KKABRM CC(C)(C)c1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585266418 1070991235 /nfs/dbraw/zinc/99/12/35/1070991235.db2.gz ARWPEURRVRWWAX-WJOKGBTCSA-N -1 0 564.520 6.800 40 0 KKABRM COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)[O-])c(CCc4ccc(OCC(C)C)cc4)n3)C[C@@H]21 ZINC000585266162 1070991600 /nfs/dbraw/zinc/99/16/00/1070991600.db2.gz TZGRAZNIQLMNRK-YZNIXAGQSA-N -1 0 586.733 5.063 40 0 KKABRM Cc1ccc(CN(CC(=O)[O-])C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2COc2ccc(Cl)cc2)cc1 ZINC000585266445 1070991734 /nfs/dbraw/zinc/99/17/34/1070991734.db2.gz BVLMPUOMOPRPGK-UHFFFAOYSA-N -1 0 599.131 6.204 40 0 KKABRM CC(C)CN(CCC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccc(C(C)(C)C)cc1 ZINC000585266447 1070991759 /nfs/dbraw/zinc/99/17/59/1070991759.db2.gz BWHOGKBZZLAXTH-UHFFFAOYSA-N -1 0 584.805 6.591 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(CCc3ccccc3Cl)n2)CC1 ZINC000585266194 1070991782 /nfs/dbraw/zinc/99/17/82/1070991782.db2.gz VVXDYEKBYWPJMP-UHFFFAOYSA-N -1 0 599.131 5.768 40 0 KKABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585264687 1070993630 /nfs/dbraw/zinc/99/36/30/1070993630.db2.gz VJFHLXXVKJUTLH-GDLZYMKVSA-N -1 0 510.005 5.422 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)ccc2O1 ZINC000585264678 1070993741 /nfs/dbraw/zinc/99/37/41/1070993741.db2.gz SLLUAOCFNJDMOX-MHZLTWQESA-N -1 0 516.396 6.186 40 0 KKABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2Cc2cccc(Cl)c2)cc1 ZINC000585265720 1070994422 /nfs/dbraw/zinc/99/44/22/1070994422.db2.gz QXDFJVOVEFOITC-UHFFFAOYSA-N -1 0 617.215 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COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000408920247 1071106564 /nfs/dbraw/zinc/10/65/64/1071106564.db2.gz CUXJGQADCMKGEL-UHFFFAOYSA-N -1 0 660.170 5.309 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)C2=O)cc1C ZINC000408929668 1071169491 /nfs/dbraw/zinc/16/94/91/1071169491.db2.gz MIMYMPRUJPFFOF-VULFUBBASA-N -1 0 539.613 5.680 40 0 KKABRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1Cl ZINC000408936670 1071210158 /nfs/dbraw/zinc/21/01/58/1071210158.db2.gz PMVNYGULOGBIKF-GRSHGNNSSA-N -1 0 500.891 5.112 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1OCC ZINC000110708366 1071242542 /nfs/dbraw/zinc/24/25/42/1071242542.db2.gz JTITWFNMUPDIBD-LSMQEXNYSA-N -1 0 507.718 6.525 40 0 KKABRM CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1OC ZINC000110708574 1071243445 /nfs/dbraw/zinc/24/34/45/1071243445.db2.gz VBBXOKMPIKKMAM-VTDZHAFVSA-N -1 0 507.718 6.668 40 0 KKABRM O=C([O-])c1cc(Br)c(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Br)c1 ZINC000217737876 1071292020 /nfs/dbraw/zinc/29/20/20/1071292020.db2.gz VAJXUCAIDKWQCB-UHFFFAOYSA-N -1 0 521.161 5.720 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n21 ZINC000408943227 1071293749 /nfs/dbraw/zinc/29/37/49/1071293749.db2.gz FJUBYAHDWDDHEV-IYVASWNSSA-N -1 0 651.535 5.225 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)c(=O)n21 ZINC000408942476 1071299861 /nfs/dbraw/zinc/29/98/61/1071299861.db2.gz DPMBSSVRDGRRLX-IYVASWNSSA-N -1 0 651.535 5.225 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408937418 1071342106 /nfs/dbraw/zinc/34/21/06/1071342106.db2.gz JERGAZZADIRWEU-SUAMDDGLSA-N -1 0 607.084 5.197 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967464 1071466985 /nfs/dbraw/zinc/46/69/85/1071466985.db2.gz RVTJOIFFHCCNIK-FMCGGJTJSA-N -1 0 527.957 6.001 40 0 KKABRM CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)cc1 ZINC000408982172 1071528489 /nfs/dbraw/zinc/52/84/89/1071528489.db2.gz ISSMBMYWFWMZNE-UHFFFAOYSA-N -1 0 505.621 6.101 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408995331 1071553018 /nfs/dbraw/zinc/55/30/18/1071553018.db2.gz MJADBPPARFOIBB-KMCFWPMWSA-N -1 0 650.709 5.219 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)sc2c1 ZINC000408988893 1071601078 /nfs/dbraw/zinc/60/10/78/1071601078.db2.gz SOFQCXRHJKIVBY-UHFFFAOYSA-N -1 0 531.537 5.996 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000408996813 1071616448 /nfs/dbraw/zinc/61/64/48/1071616448.db2.gz FCYRSXCSZDOIAQ-MFUBYVTQSA-N -1 0 583.449 5.063 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)NC1CCCCCCC1)OCc1ccccc1 ZINC000409005441 1071630198 /nfs/dbraw/zinc/63/01/98/1071630198.db2.gz ZZHFWGCFFFVNIJ-QFIPXVFZSA-N -1 0 676.333 5.668 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409002179 1071641926 /nfs/dbraw/zinc/64/19/26/1071641926.db2.gz YRAZJPPLBDYXAF-GLSAMTQTSA-N -1 0 670.379 5.175 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409001664 1071644965 /nfs/dbraw/zinc/64/49/65/1071644965.db2.gz QDABSTYGUVVCQA-CBYYHRJHSA-N -1 0 595.098 5.132 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999041 1071655715 /nfs/dbraw/zinc/65/57/15/1071655715.db2.gz JVEBDQKQVLOWOP-KLKBWYFJSA-N -1 0 637.983 6.181 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000408753666 1071656423 /nfs/dbraw/zinc/65/64/23/1071656423.db2.gz BLOYQDBROUKAQF-WNOSOOIWSA-N -1 0 640.353 5.166 40 0 KKABRM Cc1c(F)cccc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998675 1071658635 /nfs/dbraw/zinc/65/86/35/1071658635.db2.gz BSLCBUXSQJCHEE-OAQYLSRUSA-N -1 0 674.248 5.525 40 0 KKABRM Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c1 ZINC000408750652 1071674813 /nfs/dbraw/zinc/67/48/13/1071674813.db2.gz PYAUTINHDOFIGX-UHFFFAOYSA-N -1 0 807.178 8.644 40 0 KKABRM CCCCSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408750791 1071673740 /nfs/dbraw/zinc/67/37/40/1071673740.db2.gz RTDSOBPPLWNSEP-UHFFFAOYSA-N -1 0 702.082 8.189 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 ZINC000408750835 1071674534 /nfs/dbraw/zinc/67/45/34/1071674534.db2.gz SHEFUDQXOPXSOE-SJORKVTESA-N -1 0 504.033 5.510 40 0 KKABRM Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c1 ZINC000408750339 1071677207 /nfs/dbraw/zinc/67/72/07/1071677207.db2.gz LQKWGWVRMIIGHE-UHFFFAOYSA-N -1 0 807.178 8.644 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409024948 1071710377 /nfs/dbraw/zinc/71/03/77/1071710377.db2.gz ZWOJNCAXBDMXIJ-DQARITGZSA-N -1 0 819.468 5.460 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n21 ZINC000409023493 1071715471 /nfs/dbraw/zinc/71/54/71/1071715471.db2.gz FJDKROGDRLGGOO-ZTJHJZSNSA-N -1 0 833.495 5.848 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409024089 1071713198 /nfs/dbraw/zinc/71/31/98/1071713198.db2.gz UUDBLLVKLBVBBX-DDIUQFJASA-N -1 0 792.051 6.418 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409022147 1071719720 /nfs/dbraw/zinc/71/97/20/1071719720.db2.gz GIAHSDYQSMCIPT-JESJEVRBSA-N -1 0 802.643 5.835 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409022308 1071719416 /nfs/dbraw/zinc/71/94/16/1071719416.db2.gz MUGMRENRLVOCIW-KAEGSSFASA-N -1 0 847.522 6.240 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409022292 1071719432 /nfs/dbraw/zinc/71/94/32/1071719432.db2.gz MDRSIPMFWPQRCX-QZVQSRICSA-N -1 0 802.643 5.835 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409021648 1071722632 /nfs/dbraw/zinc/72/26/32/1071722632.db2.gz RRQRUGVZBVQFFK-IKHSWBDUSA-N -1 0 799.687 6.888 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc2Br)cc1 ZINC000409020922 1071725303 /nfs/dbraw/zinc/72/53/03/1071725303.db2.gz VSZKNQHHEFBJSK-YZSQISJMSA-N -1 0 636.524 5.111 40 0 KKABRM COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409017551 1071736074 /nfs/dbraw/zinc/73/60/74/1071736074.db2.gz MGMNLPRFGRUNIO-DDIUQFJASA-N -1 0 775.596 5.903 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000409033973 1071764017 /nfs/dbraw/zinc/76/40/17/1071764017.db2.gz MUBJSYVVTFLKMK-PLMBTIQCSA-N -1 0 770.496 6.389 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000409033265 1071771120 /nfs/dbraw/zinc/77/11/20/1071771120.db2.gz KNLXIIWUJPWWKJ-CRCYZHLCSA-N -1 0 685.980 5.961 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)sc2=N1 ZINC000409030381 1071799334 /nfs/dbraw/zinc/79/93/34/1071799334.db2.gz DBSDVKOXMHVANA-LCQSEVKBSA-N -1 0 665.562 5.616 40 0 KKABRM CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408778156 1071838313 /nfs/dbraw/zinc/83/83/13/1071838313.db2.gz CBLKICYAOVAINO-UMKNAPPCSA-N -1 0 539.053 6.178 40 0 KKABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)S2)cc1 ZINC000408787130 1071846000 /nfs/dbraw/zinc/84/60/00/1071846000.db2.gz RYUJUSWXSAFDAG-ARLGEPFESA-N -1 0 586.451 5.730 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(I)c([O-])c(I)c3)sc2=N1 ZINC000409043072 1071863169 /nfs/dbraw/zinc/86/31/69/1071863169.db2.gz ZFZNQYYLSOLICH-WYWXSHKMSA-N -1 0 764.807 5.155 40 0 KKABRM CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409043331 1071860058 /nfs/dbraw/zinc/86/00/58/1071860058.db2.gz DYVWMVILVFIKFN-XKZIYDEJSA-N -1 0 567.461 5.729 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409042422 1071869027 /nfs/dbraw/zinc/86/90/27/1071869027.db2.gz KSAKJBCATVLZMH-PGNBASISSA-N -1 0 809.688 5.187 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c(Br)c3)sc2=N1 ZINC000409042002 1071873947 /nfs/dbraw/zinc/87/39/47/1071873947.db2.gz WUTRSBLYQLUZKA-WYWXSHKMSA-N -1 0 715.258 5.580 40 0 KKABRM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1Nc1ccccc1 ZINC000408796208 1071879867 /nfs/dbraw/zinc/87/98/67/1071879867.db2.gz DUOVWKMOLZCBFJ-OEMOHTAKSA-N -1 0 645.324 6.655 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1 ZINC000409039588 1071898707 /nfs/dbraw/zinc/89/87/07/1071898707.db2.gz RKGZBLZPISTMES-QTTRZTASSA-N -1 0 651.535 5.308 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409038357 1071909022 /nfs/dbraw/zinc/90/90/22/1071909022.db2.gz OMEAUPFOTVJBHR-AMQCUNCASA-N -1 0 686.783 5.270 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)[O-])c5)o4)c(=O)n32)cc1 ZINC000409047366 1071914662 /nfs/dbraw/zinc/91/46/62/1071914662.db2.gz MJWJAYNHPDJQHE-FQKMCRJQSA-N -1 0 607.084 5.197 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409047386 1071915020 /nfs/dbraw/zinc/91/50/20/1071915020.db2.gz UFQJSQKIVAUONK-PLMBTIQCSA-N -1 0 756.071 6.289 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409047382 1071915063 /nfs/dbraw/zinc/91/50/63/1071915063.db2.gz UFQJSQKIVAUONK-KAEGSSFASA-N -1 0 756.071 6.289 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409051381 1071951797 /nfs/dbraw/zinc/95/17/97/1071951797.db2.gz LKYCCYJPHQUZPN-MXAYSNPKSA-N -1 0 582.472 6.670 40 0 KKABRM CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409059478 1071981562 /nfs/dbraw/zinc/98/15/62/1071981562.db2.gz RNLLJBAQLLKTHR-CFRMEGHHSA-N -1 0 655.523 5.281 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Cl)c4[O-])c(=O)n32)cc1 ZINC000409078727 1072143056 /nfs/dbraw/zinc/14/30/56/1072143056.db2.gz JJGPYILHWABUGE-JGTYQCAFSA-N -1 0 610.917 5.004 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000409086434 1072166989 /nfs/dbraw/zinc/16/69/89/1072166989.db2.gz DSJUPWSWENLXSL-GSTVVXAASA-N -1 0 696.181 5.822 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409096571 1072232386 /nfs/dbraw/zinc/23/23/86/1072232386.db2.gz KMDDMQHVQMVEEG-PQRZRTSLSA-N -1 0 654.572 5.036 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409091894 1072268823 /nfs/dbraw/zinc/26/88/23/1072268823.db2.gz VNQMIMSLFAVDKD-ZVHZXABRSA-N -1 0 641.496 5.809 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409090475 1072280674 /nfs/dbraw/zinc/28/06/74/1072280674.db2.gz PQXRNNZUHUNWBU-WXXWBPKISA-N -1 0 686.806 5.090 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409088527 1072299137 /nfs/dbraw/zinc/29/91/37/1072299137.db2.gz KFZRJASAHWYJDB-WSDLNYQXSA-N -1 0 616.383 5.199 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409101054 1072316856 /nfs/dbraw/zinc/31/68/56/1072316856.db2.gz PBTVOZHIZWRDRG-GVMLUORFSA-N -1 0 610.519 5.369 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409099359 1072325778 /nfs/dbraw/zinc/32/57/78/1072325778.db2.gz QMGPBIVBRFDUFM-IVQFASICSA-N -1 0 720.642 5.161 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409098330 1072331317 /nfs/dbraw/zinc/33/13/17/1072331317.db2.gz OIRHPJPUNBIDPW-DWLKXISJSA-N -1 0 661.780 5.543 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)C2=O)cc1 ZINC000409104012 1072358308 /nfs/dbraw/zinc/35/83/08/1072358308.db2.gz YCBYECGLCQSSEF-MFKUBSTISA-N -1 0 702.523 6.041 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)c1 ZINC000409103767 1072358861 /nfs/dbraw/zinc/35/88/61/1072358861.db2.gz YLXHINIDJOYZCN-WSDLNYQXSA-N -1 0 554.386 5.110 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409103625 1072359280 /nfs/dbraw/zinc/35/92/80/1072359280.db2.gz ARDIMNYGDMUCRO-URFJJRPFSA-N -1 0 621.715 5.224 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409102963 1072363871 /nfs/dbraw/zinc/36/38/71/1072363871.db2.gz BZJSZBLQIPVFPH-RGVLZGJSSA-N -1 0 533.986 5.004 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409108216 1072409527 /nfs/dbraw/zinc/40/95/27/1072409527.db2.gz SJMKJBYOOHMYJQ-ZKZBLMLZSA-N -1 0 685.438 5.496 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409108058 1072410620 /nfs/dbraw/zinc/41/06/20/1072410620.db2.gz VILLKPJPIYSYFA-QPJBPQEWSA-N -1 0 590.101 5.024 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 ZINC000409122798 1072419929 /nfs/dbraw/zinc/41/99/29/1072419929.db2.gz BSZBGSVPFSZQAH-LPYMAVHISA-N -1 0 530.440 6.343 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C1=O ZINC000409122645 1072421033 /nfs/dbraw/zinc/42/10/33/1072421033.db2.gz ALWHATAPHIJGCY-PJQLUOCWSA-N -1 0 690.080 5.903 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409126499 1072451522 /nfs/dbraw/zinc/45/15/22/1072451522.db2.gz BMLPBFQIDADTQG-LFVJCYFKSA-N -1 0 629.472 6.246 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(I)c2)C1=O ZINC000409136091 1072481370 /nfs/dbraw/zinc/48/13/70/1072481370.db2.gz RUZZJNPGZLMCIF-VIZOYTHASA-N -1 0 747.086 5.200 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409136116 1072481396 /nfs/dbraw/zinc/48/13/96/1072481396.db2.gz SHFIVMKNGDKMGT-FRKPEAEDSA-N -1 0 547.210 5.464 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 ZINC000409132238 1072505135 /nfs/dbraw/zinc/50/51/35/1072505135.db2.gz NOJNDDWRBQEGHB-TURZUDJPSA-N -1 0 523.610 6.786 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000409127462 1072531559 /nfs/dbraw/zinc/53/15/59/1072531559.db2.gz QDOKCEHZUYXWKZ-KOEQRZSOSA-N -1 0 503.576 5.642 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O ZINC000409142687 1072546776 /nfs/dbraw/zinc/54/67/76/1072546776.db2.gz LIYLQEHWXAJYPG-VIZOYTHASA-N -1 0 561.635 5.565 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409140948 1072557258 /nfs/dbraw/zinc/55/72/58/1072557258.db2.gz HELHCICGPKSVHT-RQZCQDPDSA-N -1 0 571.243 5.310 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O ZINC000409137698 1072574851 /nfs/dbraw/zinc/57/48/51/1072574851.db2.gz YHOPWNYFLUOGPX-VIZOYTHASA-N -1 0 545.180 5.051 40 0 KKABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Br)c(Cl)c2)c1 ZINC000409375571 1072624183 /nfs/dbraw/zinc/62/41/83/1072624183.db2.gz MPKNGYYLBAWXKX-FGZHOGPDSA-N -1 0 574.811 5.194 40 0 KKABRM COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409377052 1072626072 /nfs/dbraw/zinc/62/60/72/1072626072.db2.gz FPNUYTMORKSKOI-VXKWHMMOSA-N -1 0 629.462 5.216 40 0 KKABRM Cc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409375809 1072631207 /nfs/dbraw/zinc/63/12/07/1072631207.db2.gz PLQATGQWRIVPCK-RTWAWAEBSA-N -1 0 583.437 5.507 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Br)cc1 ZINC000409149091 1072638772 /nfs/dbraw/zinc/63/87/72/1072638772.db2.gz XDVANLFUUOPSOD-LPYMAVHISA-N -1 0 530.440 6.343 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 ZINC000409372392 1072645458 /nfs/dbraw/zinc/64/54/58/1072645458.db2.gz YXHJYLQFOYZRPW-WOJBJXKFSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409372340 1072646587 /nfs/dbraw/zinc/64/65/87/1072646587.db2.gz YVKIOALADRNMSL-PMACEKPBSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409372346 1072646652 /nfs/dbraw/zinc/64/66/52/1072646652.db2.gz YVKIOALADRNMSL-UXHICEINSA-N -1 0 570.303 5.487 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409370723 1072652898 /nfs/dbraw/zinc/65/28/98/1072652898.db2.gz TYKQSIIDFYGVHU-PMACEKPBSA-N -1 0 571.196 5.775 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000409370506 1072653479 /nfs/dbraw/zinc/65/34/79/1072653479.db2.gz RWNMTMWAXNXVFW-UXHICEINSA-N -1 0 536.751 5.121 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000409369355 1072659202 /nfs/dbraw/zinc/65/92/02/1072659202.db2.gz BKZDKBPRTLHRGZ-FCHUYYIVSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1C ZINC000409163304 1072664855 /nfs/dbraw/zinc/66/48/55/1072664855.db2.gz PHHMPWCFFQHMOW-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1 ZINC000409163152 1072665463 /nfs/dbraw/zinc/66/54/63/1072665463.db2.gz MNLVENGUGGIVCP-URFJJRPFSA-N -1 0 620.683 5.211 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2Cl)cc1 ZINC000409378926 1072673553 /nfs/dbraw/zinc/67/35/53/1072673553.db2.gz SJTGXZNCDGPUOU-FGZHOGPDSA-N -1 0 574.811 5.194 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000409378619 1072675603 /nfs/dbraw/zinc/67/56/03/1072675603.db2.gz QLGPGOHPLSJZTB-WOJBJXKFSA-N -1 0 570.303 5.487 40 0 KKABRM COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378602 1072675684 /nfs/dbraw/zinc/67/56/84/1072675684.db2.gz QOAPOWRIYQQPAC-RTWAWAEBSA-N -1 0 599.436 5.207 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409384175 1072681535 /nfs/dbraw/zinc/68/15/35/1072681535.db2.gz BSNAHADWWHEHMS-PMACEKPBSA-N -1 0 615.647 5.884 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1I ZINC000409387214 1072682560 /nfs/dbraw/zinc/68/25/60/1072682560.db2.gz OLOUHCNKFCXBBD-PMACEKPBSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1I ZINC000409387218 1072682595 /nfs/dbraw/zinc/68/25/95/1072682595.db2.gz OLOUHCNKFCXBBD-VQTJNVASSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387178 1072682614 /nfs/dbraw/zinc/68/26/14/1072682614.db2.gz ULQGBZDOYVTMRZ-XKZIYDEJSA-N -1 0 506.649 6.278 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000409386453 1072686677 /nfs/dbraw/zinc/68/66/77/1072686677.db2.gz LRRDQUMUQLLKAW-PMACEKPBSA-N -1 0 570.303 5.487 40 0 KKABRM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386115 1072688153 /nfs/dbraw/zinc/68/81/53/1072688153.db2.gz OKRWXVYVUGEPGA-MTJSOVHGSA-N -1 0 614.543 6.170 40 0 KKABRM CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n21 ZINC000409158287 1072694955 /nfs/dbraw/zinc/69/49/55/1072694955.db2.gz KVLBONNRNIOJJI-LHMNITIUSA-N -1 0 664.736 5.691 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383351 1072702273 /nfs/dbraw/zinc/70/22/73/1072702273.db2.gz WHYADYBFTZVZSW-VQTJNVASSA-N -1 0 571.196 5.775 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409381856 1072709536 /nfs/dbraw/zinc/70/95/36/1072709536.db2.gz KCMSDYANXLOPED-QFEZKATASA-N -1 0 593.057 5.247 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Br)c1 ZINC000409381077 1072714526 /nfs/dbraw/zinc/71/45/26/1072714526.db2.gz ROLPMASAEDZJKK-UXHICEINSA-N -1 0 648.306 5.961 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1C ZINC000409380248 1072718270 /nfs/dbraw/zinc/71/82/70/1072718270.db2.gz AKVABQDUISJZAN-FCHUYYIVSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409379919 1072721007 /nfs/dbraw/zinc/72/10/07/1072721007.db2.gz CFJOBMLCOUMQDL-LEWJYISDSA-N -1 0 583.437 5.507 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 ZINC000409379692 1072721882 /nfs/dbraw/zinc/72/18/82/1072721882.db2.gz ZNCBSJUAALWDJL-WOJBJXKFSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000409388770 1072735607 /nfs/dbraw/zinc/73/56/07/1072735607.db2.gz WWFOVQDTYZQFGC-WOJBJXKFSA-N -1 0 581.202 5.230 40 0 KKABRM CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000409172164 1072735800 /nfs/dbraw/zinc/73/58/00/1072735800.db2.gz IWCCLFYWDNNAJP-JAIQZWGSSA-N -1 0 528.995 5.695 40 0 KKABRM CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388376 1072738503 /nfs/dbraw/zinc/73/85/03/1072738503.db2.gz UUGVYVBWLDMAEO-FGZHOGPDSA-N -1 0 597.464 5.761 40 0 KKABRM O=C(CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O)Nc1ccc(Br)cc1 ZINC000409171553 1072739516 /nfs/dbraw/zinc/73/95/16/1072739516.db2.gz DMGCBKMXUKHWNS-VGOFMYFVSA-N -1 0 685.075 5.039 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)cc1C ZINC000409412073 1072791730 /nfs/dbraw/zinc/79/17/30/1072791730.db2.gz QTVLLXQIXYHNRA-UHFFFAOYSA-N -1 0 588.082 5.950 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)cc1C ZINC000409411463 1072796191 /nfs/dbraw/zinc/79/61/91/1072796191.db2.gz XEYOCRUGYHIHMA-UHFFFAOYSA-N -1 0 618.564 6.773 40 0 KKABRM O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411452 1072796264 /nfs/dbraw/zinc/79/62/64/1072796264.db2.gz XBGJAIQHDULWEE-UHFFFAOYSA-N -1 0 500.201 5.809 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000409411218 1072796781 /nfs/dbraw/zinc/79/67/81/1072796781.db2.gz UWWFWYZPYAJSLZ-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c1 ZINC000409411336 1072797686 /nfs/dbraw/zinc/79/76/86/1072797686.db2.gz GJLVIUQWWYLPHT-UHFFFAOYSA-N -1 0 574.055 5.641 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)cc1C ZINC000409411106 1072798217 /nfs/dbraw/zinc/79/82/17/1072798217.db2.gz CEBWWZCFKGZCKX-UHFFFAOYSA-N -1 0 620.152 6.964 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)cc1 ZINC000409410841 1072801454 /nfs/dbraw/zinc/80/14/54/1072801454.db2.gz RAJXGHOLKUBGQS-UHFFFAOYSA-N -1 0 614.145 6.209 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2C)c(C)c1 ZINC000409409748 1072808100 /nfs/dbraw/zinc/80/81/00/1072808100.db2.gz QSQWAJCQABWNRR-HSZRJFAPSA-N -1 0 541.673 6.156 40 0 KKABRM CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409409869 1072808586 /nfs/dbraw/zinc/80/85/86/1072808586.db2.gz JRWXCQBCMVNEST-UHFFFAOYSA-N -1 0 624.955 6.525 40 0 KKABRM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000409409541 1072809807 /nfs/dbraw/zinc/80/98/07/1072809807.db2.gz HTUFHBKNZSSMRE-UHFFFAOYSA-N -1 0 546.092 5.688 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c1C ZINC000409409550 1072809960 /nfs/dbraw/zinc/80/99/60/1072809960.db2.gz HXDMNWNCKGIFEC-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1Cl ZINC000409408664 1072814780 /nfs/dbraw/zinc/81/47/80/1072814780.db2.gz DGFDYWUWVWPVNJ-UHFFFAOYSA-N -1 0 596.436 5.218 40 0 KKABRM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)ccc1C ZINC000409408021 1072818027 /nfs/dbraw/zinc/81/80/27/1072818027.db2.gz BMYXSNHSWTWRSO-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)ccc1Cl ZINC000409195415 1072836310 /nfs/dbraw/zinc/83/63/10/1072836310.db2.gz IPKIKRRCOBWNOU-XKZIYDEJSA-N -1 0 568.991 5.540 40 0 KKABRM COc1ccc2c(c1)nc(-c1csc(NC(C)C)n1)cc2O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)[O-])C[C@H]3C=CCCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1 ZINC000254071113 1072842890 /nfs/dbraw/zinc/84/28/90/1072842890.db2.gz PJZPDFUUXKKDNB-XJTCTOBSSA-N -1 0 774.941 6.053 40 0 KKABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000409191838 1072859781 /nfs/dbraw/zinc/85/97/81/1072859781.db2.gz OKPKSCNHZDKVHA-FXBPXSCXSA-N -1 0 545.242 5.988 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)o1 ZINC000409203067 1072911013 /nfs/dbraw/zinc/91/10/13/1072911013.db2.gz WBSHGNOJIHGHRM-GRSHGNNSSA-N -1 0 561.797 5.736 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409216291 1072946114 /nfs/dbraw/zinc/94/61/14/1072946114.db2.gz JVDPGUZSMXFLFV-WSDLNYQXSA-N -1 0 544.412 6.910 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2Br)c1 ZINC000409228241 1073029124 /nfs/dbraw/zinc/02/91/24/1073029124.db2.gz WHRLEUZXPPYKSS-WSDLNYQXSA-N -1 0 558.837 6.616 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)C2=O)cc1 ZINC000409234808 1073048278 /nfs/dbraw/zinc/04/82/78/1073048278.db2.gz YJOVNSHCBMUJBN-AFUMVMLFSA-N -1 0 541.585 5.071 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409245899 1073081152 /nfs/dbraw/zinc/08/11/52/1073081152.db2.gz AOWVGSKMMTZLMP-ZVHZXABRSA-N -1 0 597.045 5.700 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409243736 1073091073 /nfs/dbraw/zinc/09/10/73/1073091073.db2.gz ZYEBQMUWKVJPFI-ZVHZXABRSA-N -1 0 622.472 5.219 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409241053 1073104142 /nfs/dbraw/zinc/10/41/42/1073104142.db2.gz NBHMGBDXTCFOMB-WSDLNYQXSA-N -1 0 631.888 6.063 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409240940 1073105730 /nfs/dbraw/zinc/10/57/30/1073105730.db2.gz VPNBUQPKFWVNAO-YDZHTSKRSA-N -1 0 627.469 5.419 40 0 KKABRM O=C([O-])c1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)c3ccccc32)c1 ZINC000409247863 1073151709 /nfs/dbraw/zinc/15/17/09/1073151709.db2.gz ONCIEKIAFGFCLJ-WYMPLXKRSA-N -1 0 529.549 5.202 40 0 KKABRM CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OC(=O)[C@H]3CC[C@H](CCCCC)CC3)c(C(=O)[O-])c2)CC1 ZINC001542984409 1073173693 /nfs/dbraw/zinc/17/36/93/1073173693.db2.gz LWNPBGLLPFYOPY-YROJFRDXSA-N -1 0 514.703 7.969 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1C ZINC000409275724 1073297203 /nfs/dbraw/zinc/29/72/03/1073297203.db2.gz WBUSSIBHPYPMEI-NHDPSOOVSA-N -1 0 510.955 5.590 40 0 KKABRM CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)C[C@@H](O)[C@H]([C@@H](CCC=C(C)C)C(=O)[O-])[C@@]1(C)CC3 ZINC000085585851 290684530 /nfs/dbraw/zinc/68/45/30/290684530.db2.gz SRDNLMOBFKJOSD-KOCSMGCBSA-N -1 0 514.747 7.085 40 0 biogenic,in-vitro KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])o1 ZINC000408634650 195481031 /nfs/dbraw/zinc/48/10/31/195481031.db2.gz WBTWGIGUBLVEIW-WQRHYEAKSA-N -1 0 544.035 6.970 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4cccc5ccccc54)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634725 195481510 /nfs/dbraw/zinc/48/15/10/195481510.db2.gz WYCXGRHZKPDBJQ-MUXKCCDJSA-N -1 0 570.623 6.712 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635070 195483223 /nfs/dbraw/zinc/48/32/23/195483223.db2.gz YMJZBIJACCKHFI-QNGOZBTKSA-N -1 0 509.609 5.944 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)C(=O)[O-])o2)c1 ZINC000408635135 195483757 /nfs/dbraw/zinc/48/37/57/195483757.db2.gz ZEZZGKYSBZEKQS-HOEBFWFUSA-N -1 0 811.219 8.067 40 0 KKABRM C[NH+](Cc1cc(Br)c([O-])c(Br)c1)Cc1cc(Br)c([O-])c(Br)c1 ZINC000001681075 551688951 /nfs/dbraw/zinc/68/89/51/551688951.db2.gz ZDEVMXXKJZKJMR-UHFFFAOYSA-N -1 0 558.890 5.780 40 0 KKABRM CC(C)(C)c1ccc(C2CCC3(Cc4ccc(C(=O)Nc5ccccc5OCCCC(=O)[O-])cc4C3)CC2)cc1 ZINC000003852273 552420777 /nfs/dbraw/zinc/42/07/77/552420777.db2.gz ORKLQKODTGLSJT-UHFFFAOYSA-N -1 0 539.716 7.923 40 0 KKABRM Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)[O-])c(I)c1 ZINC000003965121 552424127 /nfs/dbraw/zinc/42/41/27/552424127.db2.gz OLIKCJUMYWSDIV-UHFFFAOYSA-N -1 0 548.114 5.005 40 0 in-vitro KKABRM O=C(Nc1ccc(Br)cc1Br)c1cc(I)cc(I)c1[O-] ZINC000004014101 552425943 /nfs/dbraw/zinc/42/59/43/552425943.db2.gz LSWRUTIABKMWTD-UHFFFAOYSA-N -1 0 622.820 5.379 40 0 KKABRM COc1c(Br)cc(C(c2cc(Br)c(OC)c(Br)c2)c2ccccc2C(=O)[O-])cc1Br ZINC000004683126 552471407 /nfs/dbraw/zinc/47/14/07/552471407.db2.gz OSXSXEGOAAAEAJ-UHFFFAOYSA-N -1 0 663.982 7.632 40 0 KKABRM CC(CCC(=O)[O-])(c1ccc(OC(=O)Nc2ccccc2Cl)cc1)c1ccc(OC(=O)Nc2ccccc2Cl)cc1 ZINC000004721645 552472738 /nfs/dbraw/zinc/47/27/38/552472738.db2.gz KWGJABQPHOECQZ-UHFFFAOYSA-N -1 0 593.463 8.386 40 0 KKABRM O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(c1ccccc1)c1ccccc1 ZINC000005119202 552494051 /nfs/dbraw/zinc/49/40/51/552494051.db2.gz BQZMKADDLLBSEW-JGCGQSQUSA-N -1 0 573.714 7.681 40 0 KKABRM Cn1c2ccc(S(=O)(=O)[N-]c3cc4c5c(oc4c4ccccc34)CC[C@@H](C(C)(C)C)C5)cc2oc1=O ZINC000006142833 552544160 /nfs/dbraw/zinc/54/41/60/552544160.db2.gz VHMNXDOKZWYXKJ-MRXNPFEDSA-N -1 0 504.608 5.983 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000008454380 553068545 /nfs/dbraw/zinc/06/85/45/553068545.db2.gz IMYKOXVWBFZGFF-QLIIYLEMSA-N -1 0 646.748 5.909 40 0 KKABRM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000008892777 553176825 /nfs/dbraw/zinc/17/68/25/553176825.db2.gz OBQFXOPWKUWHDU-UHFFFAOYSA-N -1 0 500.201 5.750 40 0 KKABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000008896293 553178605 /nfs/dbraw/zinc/17/86/05/553178605.db2.gz IDUOWCQMIQCYLB-UHFFFAOYSA-N -1 0 508.481 5.659 40 0 KKABRM CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000013646356 553479789 /nfs/dbraw/zinc/47/97/89/553479789.db2.gz XWWXZZDXZFOINN-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1 ZINC000013676695 553482950 /nfs/dbraw/zinc/48/29/50/553482950.db2.gz KZOLYBFLHOEKMS-UHFFFAOYSA-N -1 0 501.048 5.519 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013770383 553489397 /nfs/dbraw/zinc/48/93/97/553489397.db2.gz FHDYXOUHSLSYQA-AWCRTANDSA-N -1 0 530.621 5.714 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c(C)c1 ZINC000014153323 553503196 /nfs/dbraw/zinc/50/31/96/553503196.db2.gz QSRUEYZTSZUFMZ-UHFFFAOYSA-N -1 0 514.047 5.396 40 0 KKABRM CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000014153816 553503613 /nfs/dbraw/zinc/50/36/13/553503613.db2.gz NNSXMEQIZDKTJV-QGZVFWFLSA-N -1 0 514.047 5.538 40 0 KKABRM 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CC(C)(O)c1cc(O)ccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000072131404 553642792 /nfs/dbraw/zinc/64/27/92/553642792.db2.gz OUCJSWWLSUSPOP-OZBDQGCQSA-N -1 0 602.196 8.654 40 0 in-vitro KKABRM CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)c7ccccc7C(=O)[O-])C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3=O ZINC000072332804 553649991 /nfs/dbraw/zinc/64/99/91/553649991.db2.gz RAPPKYAGWMUEGB-WRKUEJJTSA-N -1 0 604.828 8.327 40 0 KKABRM CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)ccc1Cl ZINC000020454793 553652488 /nfs/dbraw/zinc/65/24/88/553652488.db2.gz CFKOYOITTPMTBM-UHFFFAOYSA-N -1 0 507.395 5.532 40 0 KKABRM COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1OC ZINC000020490599 553661158 /nfs/dbraw/zinc/66/11/58/553661158.db2.gz UAGIEKCOUTWMCF-UHFFFAOYSA-N -1 0 503.020 5.047 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c(Cl)c1 ZINC000020491825 553665532 /nfs/dbraw/zinc/66/55/32/553665532.db2.gz QEOQTDQTSSKPLH-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1 ZINC000020060713 553672148 /nfs/dbraw/zinc/67/21/48/553672148.db2.gz ILKYBGWNWXYVDY-UUILKARUSA-N -1 0 507.395 5.463 40 0 KKABRM CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)NCc2ccc(C)cc2)C1 ZINC000020573122 553674899 /nfs/dbraw/zinc/67/48/99/553674899.db2.gz HQZPHDWOFCAGRM-SHYPXNFWSA-N -1 0 536.738 6.213 40 0 KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C=C[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000085341100 553678509 /nfs/dbraw/zinc/67/85/09/553678509.db2.gz QMLODXBXGHKIPQ-WCGUSUCESA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C=C[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2C1 ZINC000085341091 553678589 /nfs/dbraw/zinc/67/85/89/553678589.db2.gz QMLODXBXGHKIPQ-JZBDZEPCSA-N -1 0 588.826 5.553 40 0 biogenic,in-vitro KKABRM Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c2ccccc2)cc1 ZINC000020104473 553688743 /nfs/dbraw/zinc/68/87/43/553688743.db2.gz BFZJPXINHIPPMF-HHHXNRCGSA-N -1 0 505.039 6.277 40 0 KKABRM CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)cc1 ZINC000020108692 553691374 /nfs/dbraw/zinc/69/13/74/553691374.db2.gz RPPVLPCNLSLZBL-SANMLTNESA-N -1 0 520.607 5.454 40 0 KKABRM COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000020110419 553693394 /nfs/dbraw/zinc/69/33/94/553693394.db2.gz OWBKFHDVCFORHU-XMMPIXPASA-N -1 0 501.048 5.975 40 0 KKABRM O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)ccc21 ZINC000020767349 553697748 /nfs/dbraw/zinc/69/77/48/553697748.db2.gz OTGFALFTABVDBX-UHFFFAOYSA-N -1 0 519.022 6.526 40 0 KKABRM CCOC(=O)COc1cc2ccc(/C=C/c3ccccc3)nc2c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022059117 553725103 /nfs/dbraw/zinc/72/51/03/553725103.db2.gz IXNUYBPDJWYUSO-ACCUITESSA-N -1 0 502.592 5.456 40 0 in-vitro KKABRM CCc1cccc(C)c1NC(=O)[C@@H](Sc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1)c1ccccc1 ZINC000022861126 553762821 /nfs/dbraw/zinc/76/28/21/553762821.db2.gz NCYDSOXZZKBNRN-PBWSGDRGSA-N -1 0 528.674 6.635 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCC(C)CC1 ZINC000026119340 553817550 /nfs/dbraw/zinc/81/75/50/553817550.db2.gz YSYUDKZESZPXIC-UHFFFAOYSA-N -1 0 506.999 5.754 40 0 KKABRM CCc1c(Cl)cc(NC(=O)[C@H](CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c([O-])c1Cl ZINC000031494659 553861618 /nfs/dbraw/zinc/86/16/18/553861618.db2.gz LFDFDMAPABBGSE-QFIPXVFZSA-N -1 0 508.530 8.433 40 0 KKABRM O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116435 553864897 /nfs/dbraw/zinc/86/48/97/553864897.db2.gz VNKQXPSOEWIBFR-UHFFFAOYSA-N -1 0 510.660 5.176 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000032116613 553864928 /nfs/dbraw/zinc/86/49/28/553864928.db2.gz HWGREMKBFOUBES-UHFFFAOYSA-N -1 0 509.743 7.129 40 0 KKABRM 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O=C(Cn1[nH][n-]c2c(=O)n(-c3c(Cl)cccc3Cl)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000098045979 554134950 /nfs/dbraw/zinc/13/49/50/554134950.db2.gz LIUXDEHBQUIULJ-VTZPFEBOSA-N -1 0 626.298 5.427 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc(Cl)c1Cl ZINC000100007502 554178830 /nfs/dbraw/zinc/17/88/30/554178830.db2.gz BEXNTWIHQAHGTC-UHFFFAOYSA-N -1 0 527.021 5.343 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000100007885 554179092 /nfs/dbraw/zinc/17/90/92/554179092.db2.gz NOBSKBDAUAMZRM-GORDUTHDSA-N -1 0 548.640 5.098 40 0 KKABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1cc(I)ccc1Cl ZINC000100008570 554180010 /nfs/dbraw/zinc/18/00/10/554180010.db2.gz RITSVEGZFATPEJ-UHFFFAOYSA-N -1 0 529.570 5.076 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1Br ZINC000100008739 554180331 /nfs/dbraw/zinc/18/03/31/554180331.db2.gz YQLDWZSZFZKXHW-UHFFFAOYSA-N -1 0 581.080 5.198 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000100009032 554180609 /nfs/dbraw/zinc/18/06/09/554180609.db2.gz CDGAUOIFOZPQOZ-UHFFFAOYSA-N -1 0 527.021 5.343 40 0 KKABRM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100016058 554181273 /nfs/dbraw/zinc/18/12/73/554181273.db2.gz SUJUHGSWHZTSEU-FYBSXPHGSA-N -1 0 602.675 7.326 40 0 fda KKABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100308779 554297588 /nfs/dbraw/zinc/29/75/88/554297588.db2.gz REWXHBWLUBEGRP-UHFFFAOYSA-N -1 0 567.248 6.405 40 0 KKABRM CCc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100309147 554298235 /nfs/dbraw/zinc/29/82/35/554298235.db2.gz MROKQQLKLDAKMT-UHFFFAOYSA-N -1 0 526.412 5.417 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccccc1I ZINC000100309533 554298830 /nfs/dbraw/zinc/29/88/30/554298830.db2.gz HBHDEJPUQUZGDC-UHFFFAOYSA-N -1 0 535.135 5.820 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)C(c1ccccc1)c1ccccc1 ZINC000100309909 554299583 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/nfs/dbraw/zinc/46/16/97/554461697.db2.gz YHCUWEAZTOPSFM-UHFFFAOYSA-N -1 0 597.690 5.086 40 0 KKABRM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccccc1 ZINC000059885585 554464687 /nfs/dbraw/zinc/46/46/87/554464687.db2.gz OPYJUVXVPSHSTC-UHFFFAOYSA-N -1 0 609.726 5.037 40 0 KKABRM CC(C)(C)c1cc(C(F)(F)F)nc(SCC(CSc2nc(C(C)(C)C)cc(C(F)(F)F)n2)C(=O)[O-])n1 ZINC000100747070 554465306 /nfs/dbraw/zinc/46/53/06/554465306.db2.gz PZSWYAVZMWHFHG-UHFFFAOYSA-N -1 0 556.598 6.484 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000059888844 554471763 /nfs/dbraw/zinc/47/17/63/554471763.db2.gz FSMBSQXRWDENOU-UHFFFAOYSA-N -1 0 625.794 5.669 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)c(OC)c1 ZINC000059923437 554473480 /nfs/dbraw/zinc/47/34/80/554473480.db2.gz ICCWRFIDCAVHKE-UHFFFAOYSA-N -1 0 541.478 5.683 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)c1 ZINC000059924358 554475252 /nfs/dbraw/zinc/47/52/52/554475252.db2.gz STRBBENSTGYKRC-UHFFFAOYSA-N -1 0 540.619 5.098 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3Cl)cc2)c(OC)c1 ZINC000060028144 554490510 /nfs/dbraw/zinc/49/05/10/554490510.db2.gz NPQJBZBRRGYMAO-UHFFFAOYSA-N -1 0 616.117 5.520 40 0 KKABRM COc1ccc([C@H]2CC(c3c(=O)[nH]c4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCCC(=O)[O-])c(OC)c1 ZINC000100857220 554493693 /nfs/dbraw/zinc/49/36/93/554493693.db2.gz RTQWUTPBPZWIKQ-RUZDIDTESA-N -1 0 574.033 5.798 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000060043082 554497293 /nfs/dbraw/zinc/49/72/93/554497293.db2.gz FYIFVTVSPVPSQW-UHFFFAOYSA-N -1 0 541.478 5.683 40 0 KKABRM COc1cc(/C=C/C(=O)Nc2nc(CC(=O)[O-])cs2)cc(Br)c1OCc1cccc(C)c1 ZINC000062715516 554508003 /nfs/dbraw/zinc/50/80/03/554508003.db2.gz XXWPBTOYXOMSEM-VOTSOKGWSA-N -1 0 517.401 5.081 40 0 KKABRM CCCc1cc(OCCCN2CCCc3c(OC(C)(C)C(=O)[O-])cccc32)cc(C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000064857847 554518194 /nfs/dbraw/zinc/51/81/94/554518194.db2.gz KEVLQBJPELYQMC-UHFFFAOYSA-N -1 0 591.748 8.001 40 0 in-vitro KKABRM Cc1ccc(-c2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n2-c2ccc(C)cc2)cc1 ZINC000101036737 554566042 /nfs/dbraw/zinc/56/60/42/554566042.db2.gz PODZAUMZXDOZEK-UHFFFAOYSA-N -1 0 585.715 5.263 40 0 KKABRM Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101037203 554566471 /nfs/dbraw/zinc/56/64/71/554566471.db2.gz DIAILCPCSQLTBR-UHFFFAOYSA-N -1 0 597.147 5.884 40 0 KKABRM CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101229189 554689202 /nfs/dbraw/zinc/68/92/02/554689202.db2.gz SEBWNEDSEFFUBN-KCHLEUMXSA-N -1 0 516.594 5.324 40 0 KKABRM O=c1c2cc(Oc3ccccc3)c3c(=O)n(-c4ccccc4)c(=O)c4cc(Oc5ccccc5)c(c([O-])c1Nc1ccccc1)c2c43 ZINC000102149052 554889672 /nfs/dbraw/zinc/88/96/72/554889672.db2.gz TWFZRZZUXHZDJA-PGUFJCEWSA-N -1 0 616.629 8.085 40 0 KKABRM CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OC)c4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102764848 555054253 /nfs/dbraw/zinc/05/42/53/555054253.db2.gz SEBWNEDSEFFUBN-OZNIXHKMSA-N -1 0 516.594 5.324 40 0 KKABRM Cc1cccc(C)c1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944906 555171376 /nfs/dbraw/zinc/17/13/76/555171376.db2.gz FTIDQNJBYQFDHN-PDDLMNHVSA-N -1 0 503.554 5.889 40 0 KKABRM O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102950860 555172996 /nfs/dbraw/zinc/17/29/96/555172996.db2.gz OEYWCRGGCROSDB-OZXSUGGESA-N -1 0 551.904 6.430 40 0 KKABRM O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102950857 555173037 /nfs/dbraw/zinc/17/30/37/555173037.db2.gz OEYWCRGGCROSDB-BVAGGSTKSA-N -1 0 551.904 6.430 40 0 KKABRM Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102958974 555174637 /nfs/dbraw/zinc/17/46/37/555174637.db2.gz MPZDCDNOZWMXGR-JOMNFKBKSA-N -1 0 533.624 6.655 40 0 KKABRM CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102985597 555190729 /nfs/dbraw/zinc/19/07/29/555190729.db2.gz SNWBQTFUIPYXSV-HKFHRXRESA-N -1 0 559.662 7.519 40 0 KKABRM COc1cccc(-c2cc(-c3cc(CC(=O)[O-])ccc3OCC(C)C)nn2CCc2ccccc2)c1OC ZINC000103298846 555355452 /nfs/dbraw/zinc/35/54/52/555355452.db2.gz SXBCCPWCWIBAKZ-UHFFFAOYSA-N -1 0 514.622 6.139 40 0 KKABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 ZINC000103298876 555355466 /nfs/dbraw/zinc/35/54/66/555355466.db2.gz ZRQOUEKIEPINJG-UHFFFAOYSA-N -1 0 500.595 6.089 40 0 KKABRM CCOc1ccccc1-c1cc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)nn1Cc1ccccc1 ZINC000103298841 555355469 /nfs/dbraw/zinc/35/54/69/555355469.db2.gz GZWZULMETVCCCQ-UHFFFAOYSA-N -1 0 553.058 7.524 40 0 KKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000103610822 555455703 /nfs/dbraw/zinc/45/57/03/555455703.db2.gz CMJPYIVFDXBISP-UHFFFAOYSA-N -1 0 524.623 6.889 40 0 KKABRM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1)occ3-c1ccc(Cl)cc1 ZINC000103658427 555461301 /nfs/dbraw/zinc/46/13/01/555461301.db2.gz ARONSKPMZXSUOV-MAEOIBBWSA-N -1 0 507.970 5.718 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000103790429 555480071 /nfs/dbraw/zinc/48/00/71/555480071.db2.gz ZQQUSIQEEAFZLK-MFCBUNOESA-N -1 0 591.085 5.533 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(Cl)cc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000103791218 555480852 /nfs/dbraw/zinc/48/08/52/555480852.db2.gz JUHIOEFMJWDKDJ-MIUGUJGPSA-N -1 0 599.495 6.584 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000111469679 562825534 /nfs/dbraw/zinc/82/55/34/562825534.db2.gz LYSLESRMROZRNU-GBIJUZDQSA-N -1 0 594.620 5.033 40 0 KKABRM C/C(=C\CC/C(C)=C/C[C@@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c32)C1=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000072320143 571360911 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ZINC000222683207 571383943 /nfs/dbraw/zinc/38/39/43/571383943.db2.gz NYVMRTMGDXEVCD-KRWDZBQOSA-N -1 0 501.004 5.020 40 0 KKABRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658110 571384444 /nfs/dbraw/zinc/38/44/44/571384444.db2.gz MPQBOFWWGWAQPR-NFYDWNOTSA-N -1 0 565.478 5.348 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000104676527 571385101 /nfs/dbraw/zinc/38/51/01/571385101.db2.gz KMNZXWWPKAMACF-USDTVRPUSA-N -1 0 619.139 6.314 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2=N1 ZINC000104676525 571385120 /nfs/dbraw/zinc/38/51/20/571385120.db2.gz KMNZXWWPKAMACF-PKYOQBLNSA-N -1 0 619.139 6.314 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c(OC)c1 ZINC000105871140 571408996 /nfs/dbraw/zinc/40/89/96/571408996.db2.gz YYRIHWONNIRPRZ-UHFFFAOYSA-N -1 0 616.117 5.235 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000105994403 571410012 /nfs/dbraw/zinc/41/00/12/571410012.db2.gz XQFHYQQGOCKZAK-UHFFFAOYSA-N -1 0 537.106 7.302 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1C ZINC000106380176 571412406 /nfs/dbraw/zinc/41/24/06/571412406.db2.gz TVZYIGFDAFCGSP-UHFFFAOYSA-N -1 0 519.066 6.600 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c1 ZINC000106444285 571412635 /nfs/dbraw/zinc/41/26/35/571412635.db2.gz DDTIKIOVBSMULB-UHFFFAOYSA-N -1 0 557.952 6.728 40 0 KKABRM O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccc(I)cc1 ZINC000106736497 571416820 /nfs/dbraw/zinc/41/68/20/571416820.db2.gz QBZQOBCGCKWRFC-AUWJEWJLSA-N -1 0 506.148 5.540 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)cc2)cc1 ZINC000107543215 571420139 /nfs/dbraw/zinc/42/01/39/571420139.db2.gz VODMGZMZDAKIPO-UHFFFAOYSA-N -1 0 600.118 5.901 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1Cl ZINC000108047318 571422044 /nfs/dbraw/zinc/42/20/44/571422044.db2.gz HIPLVUPZNAYTCB-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000109028042 571428036 /nfs/dbraw/zinc/42/80/36/571428036.db2.gz AXCVPOUXEHLJJH-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)cc1 ZINC000109342214 571428965 /nfs/dbraw/zinc/42/89/65/571428965.db2.gz WIBILDRZFSGASR-UHFFFAOYSA-N -1 0 556.065 5.502 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 ZINC000110215650 571430883 /nfs/dbraw/zinc/43/08/83/571430883.db2.gz AUDYSYCEAVUKFW-UHFFFAOYSA-N -1 0 535.485 5.439 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c1C ZINC000223129927 571434576 /nfs/dbraw/zinc/43/45/76/571434576.db2.gz CPQNKCXWNKIRJS-UHFFFAOYSA-N -1 0 511.094 5.610 40 0 KKABRM 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CCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1cc(Br)ccc1OCC(=O)[O-] ZINC000261362056 572103879 /nfs/dbraw/zinc/10/38/79/572103879.db2.gz BYGOSXFREAEJEH-JOCHJYFZSA-O -1 0 625.363 5.770 40 0 KKABRM CCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@H]2c1ccccc1OCC(=O)[O-] ZINC000261364902 572107426 /nfs/dbraw/zinc/10/74/26/572107426.db2.gz OQAWHQYEMNOHEN-QFIPXVFZSA-O -1 0 546.467 5.007 40 0 KKABRM CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000261500656 572112847 /nfs/dbraw/zinc/11/28/47/572112847.db2.gz DEKASDKLVVYODQ-UKHRKFAVSA-N -1 0 514.703 5.874 40 0 KKABRM COC(OC)c1c(O)c2c3c4c(C)c([O-])c2c(O)c1NC(=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](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263593702 572127274 /nfs/dbraw/zinc/12/72/74/572127274.db2.gz BOWLQQJFDGRYHV-UXLUXDHPSA-N -1 0 771.857 5.046 40 0 KKABRM CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H](C(=O)[O-])COC2(C)C)cc1 ZINC000301054636 572143058 /nfs/dbraw/zinc/14/30/58/572143058.db2.gz DNJYPUYQFPFOKS-FQLXRVMXSA-N -1 0 586.685 5.362 40 0 KKABRM C[C@@](Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000309611247 572145516 /nfs/dbraw/zinc/14/55/16/572145516.db2.gz MSUXRPLCIWVBRD-YTTGMZPUSA-N -1 0 507.586 6.190 40 0 KKABRM C[C@@H]1OC(C)(C)N(C(=O)[C@@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-] ZINC000307761611 572145534 /nfs/dbraw/zinc/14/55/34/572145534.db2.gz JQTGZPUCAULNOC-FGZSIPMJSA-N -1 0 751.880 7.219 40 0 KKABRM C[C@@H](C(=O)c1cc(I)c([O-])c(I)c1)[C@H](C)c1cc2ccccc2o1 ZINC000334163686 572154851 /nfs/dbraw/zinc/15/48/51/572154851.db2.gz BTRUVXPTHWNZQY-WDEREUQCSA-N -1 0 546.142 5.970 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000408543266 572212349 /nfs/dbraw/zinc/21/23/49/572212349.db2.gz CKEXEKQETRXCFV-UHFFFAOYSA-N -1 0 593.727 5.783 40 0 KKABRM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000408543387 572212703 /nfs/dbraw/zinc/21/27/03/572212703.db2.gz DBHSVQSWPWGTHU-UHFFFAOYSA-N -1 0 611.554 5.393 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1 ZINC000408544273 572215144 /nfs/dbraw/zinc/21/51/44/572215144.db2.gz DNKKVHUDYLLOHO-UHFFFAOYSA-N -1 0 638.982 7.118 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)cc(C)c4)c3)cc2)cc1 ZINC000408545250 572218509 /nfs/dbraw/zinc/21/85/09/572218509.db2.gz JPLIXACLZDLKJA-UHFFFAOYSA-N -1 0 600.118 5.819 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)c1 ZINC000408546171 572221908 /nfs/dbraw/zinc/22/19/08/572221908.db2.gz REVAODWNMTUEBV-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)cc1 ZINC000408546205 572222199 /nfs/dbraw/zinc/22/21/99/572222199.db2.gz RJXRPEMZVOJNOH-UHFFFAOYSA-N -1 0 500.020 5.087 40 0 KKABRM Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)c1 ZINC000408546418 572222528 /nfs/dbraw/zinc/22/25/28/572222528.db2.gz SHJXHOIKIFPCAV-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)cc1C ZINC000408546833 572224197 /nfs/dbraw/zinc/22/41/97/572224197.db2.gz GSPOYAWAJCCIIJ-UHFFFAOYSA-N -1 0 562.113 5.185 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)cc1 ZINC000408547338 572225097 /nfs/dbraw/zinc/22/50/97/572225097.db2.gz INYZDNBZDQQEOO-UHFFFAOYSA-N -1 0 600.118 5.819 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408547539 572226297 /nfs/dbraw/zinc/22/62/97/572226297.db2.gz ZMMODLRRBMQAJK-UHFFFAOYSA-N -1 0 610.035 6.213 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1C ZINC000408547538 572226343 /nfs/dbraw/zinc/22/63/43/572226343.db2.gz ZLJPNVCWEQEDRA-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)cc1 ZINC000408547841 572227340 /nfs/dbraw/zinc/22/73/40/572227340.db2.gz NRUJNUSRNKBESX-UHFFFAOYSA-N -1 0 586.091 5.593 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(C)cc4)cc3)cc2)c1 ZINC000408548130 572227855 /nfs/dbraw/zinc/22/78/55/572227855.db2.gz PORZAYBDVFXOQU-UHFFFAOYSA-N -1 0 548.686 6.358 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)cc1 ZINC000408549070 572231089 /nfs/dbraw/zinc/23/10/89/572231089.db2.gz WLLCMWJVXBGLSH-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1 ZINC000408549529 572232192 /nfs/dbraw/zinc/23/21/92/572232192.db2.gz ZMJJTDCMDQNSPI-UHFFFAOYSA-N -1 0 527.429 7.147 40 0 KKABRM CC(=O)N(Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408565298 572252509 /nfs/dbraw/zinc/25/25/09/572252509.db2.gz JKYIJSHEAHMULK-UHFFFAOYSA-N -1 0 529.420 5.660 40 0 KKABRM CCOc1ccc(Br)cc1CN(C(=O)c1ccccc1)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408565474 572252518 /nfs/dbraw/zinc/25/25/18/572252518.db2.gz KYQJJYQNJBYDBQ-UHFFFAOYSA-N -1 0 539.426 5.230 40 0 KKABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O ZINC000408588587 572266949 /nfs/dbraw/zinc/26/69/49/572266949.db2.gz BXYFFKJHAVQAQD-GIDUJCDVSA-N -1 0 579.028 5.075 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1 ZINC000408607233 572275076 /nfs/dbraw/zinc/27/50/76/572275076.db2.gz JFBHHZBHNIUIQD-UHFFFAOYSA-N -1 0 509.169 6.240 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1Cl ZINC000408611115 572276424 /nfs/dbraw/zinc/27/64/24/572276424.db2.gz RQIOHGKILZIYII-UHFFFAOYSA-N -1 0 526.058 5.718 40 0 KKABRM O=C([O-])c1cccc(NCc2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)c1 ZINC000408613874 572277459 /nfs/dbraw/zinc/27/74/59/572277459.db2.gz WTBHTLLQMGDLRX-UHFFFAOYSA-N -1 0 570.075 6.863 40 0 KKABRM CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408615661 572278261 /nfs/dbraw/zinc/27/82/61/572278261.db2.gz BWFZGOWANSHJHN-UHFFFAOYSA-N -1 0 515.031 5.967 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630480 572286132 /nfs/dbraw/zinc/28/61/32/572286132.db2.gz ADDZJEGWXGGSPT-CFRMEGHHSA-N -1 0 538.025 6.248 40 0 KKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408630551 572286345 /nfs/dbraw/zinc/28/63/45/572286345.db2.gz BNIVIGQFOYUSJP-WQRHYEAKSA-N -1 0 508.825 5.970 40 0 KKABRM CCCc1nc(SC(=Cc2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)[O-])n[nH]1 ZINC000408630569 572286348 /nfs/dbraw/zinc/28/63/48/572286348.db2.gz BXCQEWHNYWEYMX-ODLFYWEKSA-N -1 0 504.406 5.325 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[O-])o1 ZINC000408630700 572286483 /nfs/dbraw/zinc/28/64/83/572286483.db2.gz AJPFPPKHCVCOMA-KSEXSDGBSA-N -1 0 593.872 7.511 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408630780 572286543 /nfs/dbraw/zinc/28/65/43/572286543.db2.gz BBMSPHCLEMXRNZ-KSEXSDGBSA-N -1 0 646.459 6.164 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3cccc4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408630749 572286560 /nfs/dbraw/zinc/28/65/60/572286560.db2.gz ATUXQUNJDFZOAF-YUMHPJSZSA-N -1 0 539.613 6.439 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408630885 572286721 /nfs/dbraw/zinc/28/67/21/572286721.db2.gz DNIYDOOXCZZZGX-YVLHZVERSA-N -1 0 525.808 5.853 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631026 572286847 /nfs/dbraw/zinc/28/68/47/572286847.db2.gz BQKJMHKJMIQNTJ-CFRMEGHHSA-N -1 0 539.009 6.512 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4F)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408631044 572287013 /nfs/dbraw/zinc/28/70/13/572287013.db2.gz BSCFPWSVUBJAML-RMORIDSASA-N -1 0 587.423 6.452 40 0 KKABRM CCn1c(S/C(=C\c2c3cccc(OC)c3[nH]c2-c2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631162 572287115 /nfs/dbraw/zinc/28/71/15/572287115.db2.gz CLFCZVKSUUNYTK-KQWNVCNZSA-N -1 0 531.037 6.993 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[O-])o1 ZINC000408631169 572287171 /nfs/dbraw/zinc/28/71/71/572287171.db2.gz FPRKNCLSTUIZFS-WSVATBPTSA-N -1 0 560.253 6.507 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408631288 572287249 /nfs/dbraw/zinc/28/72/49/572287249.db2.gz DCMUNKWDYJECBD-OYKKKHCWSA-N -1 0 539.009 6.594 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c4cccc(C)c4[nH]c3-c3ccccc3)C(=O)[O-])o2)c1 ZINC000408631266 572287261 /nfs/dbraw/zinc/28/72/61/572287261.db2.gz CUXZMLQHYQCFOI-HAHDFKILSA-N -1 0 513.575 6.428 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)[O-])o1 ZINC000408631255 572287286 /nfs/dbraw/zinc/28/72/86/572287286.db2.gz CPLTXLZGKAFNOK-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631321 572287436 /nfs/dbraw/zinc/28/74/36/572287436.db2.gz DGXMCDOKARAVLE-UYRXBGFRSA-N -1 0 524.027 6.457 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc(Br)c1OC ZINC000408631351 572287440 /nfs/dbraw/zinc/28/74/40/572287440.db2.gz HXSWIDWZESUCJM-MFOYZWKCSA-N -1 0 540.823 5.521 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631390 572287461 /nfs/dbraw/zinc/28/74/61/572287461.db2.gz DQBWKBRMGVSHRE-MYYYXRDXSA-N -1 0 596.503 6.542 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631455 572287529 /nfs/dbraw/zinc/28/75/29/572287529.db2.gz DWJQKPYWUGTMHF-GATIEOLUSA-N -1 0 586.497 7.086 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631415 572287560 /nfs/dbraw/zinc/28/75/60/572287560.db2.gz IOOFSBGPZRVMNZ-QQXSKIMKSA-N -1 0 544.032 7.084 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OC(C)C ZINC000408631516 572287592 /nfs/dbraw/zinc/28/75/92/572287592.db2.gz FICPNPQKHIZJCR-FMCGGJTJSA-N -1 0 513.616 5.386 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000408631495 572287595 /nfs/dbraw/zinc/28/75/95/572287595.db2.gz JPJVJXSLRJAMDD-MTJSOVHGSA-N -1 0 527.396 6.099 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4ccccc4Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631475 572287615 /nfs/dbraw/zinc/28/76/15/572287615.db2.gz FBBXWVWTWQNMKN-KSEXSDGBSA-N -1 0 523.998 5.939 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])o1 ZINC000408631819 572288084 /nfs/dbraw/zinc/28/80/84/572288084.db2.gz GPVKFEXLFAYGQP-WNFQYIGGSA-N -1 0 815.638 8.711 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631884 572288124 /nfs/dbraw/zinc/28/81/24/572288124.db2.gz GXVBODJNYROHJU-FMCGGJTJSA-N -1 0 542.972 6.343 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OC)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408631879 572288140 /nfs/dbraw/zinc/28/81/40/572288140.db2.gz MTFZCYOQHLTLOV-CHHVJCJISA-N -1 0 669.666 5.569 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631871 572288151 /nfs/dbraw/zinc/28/81/51/572288151.db2.gz MNDCWCZKLCZYOR-MSXFZWOLSA-N -1 0 535.000 6.494 40 0 KKABRM CCn1c(S/C(=C\c2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631945 572288187 /nfs/dbraw/zinc/28/81/87/572288187.db2.gz HIYANRCHRKUDGO-IMRQLAEWSA-N -1 0 542.060 7.568 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408632290 572288632 /nfs/dbraw/zinc/28/86/32/572288632.db2.gz PSFXREDUEPAGHF-IUXPMGMMSA-N -1 0 607.253 6.349 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632389 572288681 /nfs/dbraw/zinc/28/86/81/572288681.db2.gz FKUJAOWGAGFAOS-HAHDFKILSA-N -1 0 600.922 7.186 40 0 KKABRM O=C([O-])C(=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632343 572288718 /nfs/dbraw/zinc/28/87/18/572288718.db2.gz DPNQSHNDFMHJOD-MTJSOVHGSA-N -1 0 532.836 7.229 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408632390 572288733 /nfs/dbraw/zinc/28/87/33/572288733.db2.gz FKUQPMPXZIDEBZ-FMCGGJTJSA-N -1 0 576.889 7.627 40 0 KKABRM CCn1c(S/C(=C/c2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632422 572288737 /nfs/dbraw/zinc/28/87/37/572288737.db2.gz ISYQCOMRANRLFP-UDWIEESQSA-N -1 0 609.727 7.621 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[O-])o1 ZINC000408632541 572288995 /nfs/dbraw/zinc/28/89/95/572288995.db2.gz RBTPIPMWWZDAGV-APSNUPSMSA-N -1 0 703.123 6.945 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1)Sc1nc2ccccc2o1 ZINC000408632614 572289027 /nfs/dbraw/zinc/28/90/27/572289027.db2.gz FSEWKCFFUYJVLO-UKWGHVSLSA-N -1 0 724.141 8.141 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000408632588 572289055 /nfs/dbraw/zinc/28/90/55/572289055.db2.gz ROIIDNTZFMIXIV-FXBPXSCXSA-N -1 0 546.226 6.253 40 0 KKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1Br ZINC000408632732 572289161 /nfs/dbraw/zinc/28/91/61/572289161.db2.gz KBACPHHHJHCJND-LSCVHKIXSA-N -1 0 507.362 5.133 40 0 KKABRM CCn1c(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632900 572289393 /nfs/dbraw/zinc/28/93/93/572289393.db2.gz KYQZOVCIVNQWFK-MXAYSNPKSA-N -1 0 582.078 6.441 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632922 572289439 /nfs/dbraw/zinc/28/94/39/572289439.db2.gz HPGCJIDBAFBSME-MTJSOVHGSA-N -1 0 577.287 7.338 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632856 572289446 /nfs/dbraw/zinc/28/94/46/572289446.db2.gz UHMNSGIHCMHOAZ-FMCGGJTJSA-N -1 0 541.988 6.078 40 0 KKABRM COC(=O)c1cccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(OC)cc(OC)c4)o3)C(=O)[O-])o2)c1 ZINC000408633015 572289589 /nfs/dbraw/zinc/28/95/89/572289589.db2.gz KZMZHFCOPKGBKJ-BKUYFWCQSA-N -1 0 508.508 5.018 40 0 KKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408632983 572289596 /nfs/dbraw/zinc/28/95/96/572289596.db2.gz IMLFKTFVIYVWCO-XKZIYDEJSA-N -1 0 512.381 6.396 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3F)cc2)C(=O)[O-])n[nH]1 ZINC000408633127 572289872 /nfs/dbraw/zinc/28/98/72/572289872.db2.gz WCDIFFMGFJXDNG-UUYOSTAYSA-N -1 0 511.962 6.070 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408633264 572289933 /nfs/dbraw/zinc/28/99/33/572289933.db2.gz XIJKMUZQJHIWRO-NHDPSOOVSA-N -1 0 745.764 7.140 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408633284 572289941 /nfs/dbraw/zinc/28/99/41/572289941.db2.gz XNDSBTPUMXMECO-NTFVMDSBSA-N -1 0 588.085 7.482 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc(Br)c1OC ZINC000408633285 572289959 /nfs/dbraw/zinc/28/99/59/572289959.db2.gz MHTQSEZFQAIPPG-JMIUGGIZSA-N -1 0 564.458 5.370 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633239 572289967 /nfs/dbraw/zinc/28/99/67/572289967.db2.gz JFSJQTHQCPNWAI-STZFKDTASA-N -1 0 509.971 5.883 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccccc3F)C(=O)[O-])o2)c1 ZINC000408633319 572289968 /nfs/dbraw/zinc/28/99/68/572289968.db2.gz MMWHDONHOCLCIU-QRVIBDJDSA-N -1 0 508.527 5.690 40 0 KKABRM CCn1c2ccccc2c2cc(C=C(Sc3n[nH]c(-c4cc(OC)cc(OC)c4)n3)C(=O)[O-])ccc21 ZINC000408633339 572290020 /nfs/dbraw/zinc/29/00/20/572290020.db2.gz MOYUQHXQTGOBHG-MSXFZWOLSA-N -1 0 500.580 5.835 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])o1 ZINC000408633377 572290044 /nfs/dbraw/zinc/29/00/44/572290044.db2.gz MTBLRHIHKIXNEE-YVNNLAQVSA-N -1 0 563.846 7.502 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633403 572290114 /nfs/dbraw/zinc/29/01/14/572290114.db2.gz MUVYYZUBRFZEII-ROTLSHHCSA-N -1 0 660.974 7.204 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633495 572290184 /nfs/dbraw/zinc/29/01/84/572290184.db2.gz NJNKMASPPCMMQK-UUYOSTAYSA-N -1 0 572.868 6.693 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633467 572290206 /nfs/dbraw/zinc/29/02/06/572290206.db2.gz YTUIJMGNWFKVLA-MBTHVWNTSA-N -1 0 567.070 7.508 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408633474 572290257 /nfs/dbraw/zinc/29/02/57/572290257.db2.gz NFSMGKFPSBOPDQ-FDVSRXAVSA-N -1 0 583.666 6.838 40 0 KKABRM CCCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633537 572290272 /nfs/dbraw/zinc/29/02/72/572290272.db2.gz ZRLQSRLFVLPGED-WQRHYEAKSA-N -1 0 585.851 5.821 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[O-])n[nH]1 ZINC000408633612 572290313 /nfs/dbraw/zinc/29/03/13/572290313.db2.gz ODUHNWGIAUNGAQ-GRSHGNNSSA-N -1 0 522.797 6.918 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408633625 572290379 /nfs/dbraw/zinc/29/03/79/572290379.db2.gz OFYZANNRBRJYCV-ROTLSHHCSA-N -1 0 582.465 7.281 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OC)cc2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633632 572290383 /nfs/dbraw/zinc/29/03/83/572290383.db2.gz LBKAAJWFUTYOPA-ZDLGFXPLSA-N -1 0 524.824 5.616 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c4cc(C)cc(C)c4[nH]c3-c3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408633694 572290452 /nfs/dbraw/zinc/29/04/52/572290452.db2.gz OOQOQEGFILBECM-IWIPYMOSSA-N -1 0 526.618 6.472 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc(Br)ccc4Br)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633770 572290556 /nfs/dbraw/zinc/29/05/56/572290556.db2.gz PCZKXSKOCAAEGA-RGVLZGJSSA-N -1 0 607.280 6.492 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2cccc3ccccc32)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633818 572290707 /nfs/dbraw/zinc/29/07/07/572290707.db2.gz MCKXTMHMIIVIKL-XYGWBWBKSA-N -1 0 514.990 7.340 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2o1 ZINC000408633898 572290750 /nfs/dbraw/zinc/29/07/50/572290750.db2.gz MZPLIKIWRPXPHR-NHDPSOOVSA-N -1 0 506.794 7.585 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408633992 572290808 /nfs/dbraw/zinc/29/08/08/572290808.db2.gz QTESCGVITXGXST-QFEZKATASA-N -1 0 550.011 7.067 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(OC)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408633982 572290811 /nfs/dbraw/zinc/29/08/11/572290811.db2.gz QQBJRNWDFNYUPC-SOFYXZRVSA-N -1 0 572.231 5.505 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408634052 572290968 /nfs/dbraw/zinc/29/09/68/572290968.db2.gz OEZSVHNYZMLSOE-FBHDLOMBSA-N -1 0 641.758 8.000 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634094 572290991 /nfs/dbraw/zinc/29/09/91/572290991.db2.gz OWOTUEMJAKXGMT-MTJSOVHGSA-N -1 0 517.365 6.979 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408634149 572291081 /nfs/dbraw/zinc/29/10/81/572291081.db2.gz RNMBAVMGPAEVEI-MRUKODCESA-N -1 0 602.496 6.991 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408634158 572291087 /nfs/dbraw/zinc/29/10/87/572291087.db2.gz ROMWWCDFASDRDF-MYKKPKGFSA-N -1 0 607.899 7.901 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccc(Br)cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408634211 572291205 /nfs/dbraw/zinc/29/12/05/572291205.db2.gz SDFRTKAYBAGLJR-MXAYSNPKSA-N -1 0 591.487 6.472 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634275 572291222 /nfs/dbraw/zinc/29/12/22/572291222.db2.gz SZSZDONTZYCZPD-ONUIUJJFSA-N -1 0 529.065 7.148 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634207 572291237 /nfs/dbraw/zinc/29/12/37/572291237.db2.gz SBUADAFRMNTKHX-UCQKPKSFSA-N -1 0 560.890 7.722 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408634305 572291390 /nfs/dbraw/zinc/29/13/90/572291390.db2.gz UCMCKHSGZNGVME-UCQKPKSFSA-N -1 0 531.037 7.117 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634491 572291483 /nfs/dbraw/zinc/29/14/83/572291483.db2.gz VHKDHLDWRCKOJS-RMORIDSASA-N -1 0 680.904 6.817 40 0 KKABRM CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408634429 572291509 /nfs/dbraw/zinc/29/15/09/572291509.db2.gz RBWOLDHJDCPRCK-FMCGGJTJSA-N -1 0 515.418 7.065 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408634522 572291630 /nfs/dbraw/zinc/29/16/30/572291630.db2.gz VRQGVRKWQZIPME-LJUMEUDFSA-N -1 0 611.720 7.331 40 0 KKABRM 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CCn1c(S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635099 572292187 /nfs/dbraw/zinc/29/21/87/572292187.db2.gz YTIIROXMUMUJLO-YUMHPJSZSA-N -1 0 583.670 5.793 40 0 KKABRM CCOC(=O)COc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408635227 572292300 /nfs/dbraw/zinc/29/23/00/572292300.db2.gz YMLMDUDCVUMJLQ-BKUYFWCQSA-N -1 0 509.971 5.438 40 0 KKABRM COc1c(I)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1I ZINC000408635212 572292344 /nfs/dbraw/zinc/29/23/44/572292344.db2.gz YFLQIPQYRDDWFZ-ZSOIEALJSA-N -1 0 640.624 5.826 40 0 KKABRM O=C([O-])C(=Cc1cc(Br)ccc1OCc1ccccc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408635352 572292414 /nfs/dbraw/zinc/29/24/14/572292414.db2.gz ZSXPSEFETAAPKD-BKUYFWCQSA-N -1 0 542.842 6.684 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)cc(I)c1O)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635321 572292416 /nfs/dbraw/zinc/29/24/16/572292416.db2.gz ZFQHIXGZRLOPBH-MLPAPPSSSA-N -1 0 535.146 5.571 40 0 KKABRM 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ZINC000257343882 572320163 /nfs/dbraw/zinc/32/01/63/572320163.db2.gz ZUTINDUIOGOPOF-MGBGTMOVSA-N -1 0 527.661 6.187 40 0 KKABRM C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000094303309 1069684550 /nfs/dbraw/zinc/68/45/50/1069684550.db2.gz HBEHXEHXMWPSKO-DSNGYTOVSA-N -1 0 782.906 6.599 40 0 KKABRM CC(C)c1c(C(=O)Nc2ccc(O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](O)CC(=O)[O-] ZINC000095618792 1069686368 /nfs/dbraw/zinc/68/63/68/1069686368.db2.gz SOZOATLLFFVAPM-SXOMAYOGSA-N -1 0 574.649 6.019 40 0 world KKABRM Cc1ccc(-c2c3c4n(cc(-c5ccccc5)n4CCCC3)c2C(=S)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000098048978 1069694240 /nfs/dbraw/zinc/69/42/40/1069694240.db2.gz QHTWQGMJDNMDRJ-UHFFFAOYSA-N -1 0 539.726 6.682 40 0 KKABRM CCOc1cc(/C=C2\SC(Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408812572 1069742212 /nfs/dbraw/zinc/74/22/12/1069742212.db2.gz NEDQKDVLEQDRID-KZCPSJLXSA-N -1 0 574.517 6.365 40 0 KKABRM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])SC1Nc1ccccc1 ZINC000408811725 1069742281 /nfs/dbraw/zinc/74/22/81/1069742281.db2.gz RPIYCYVYVAHSEQ-NQUKFLFOSA-N -1 0 551.324 6.971 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000408843215 1069746109 /nfs/dbraw/zinc/74/61/09/1069746109.db2.gz RZQMHBUCMBLHDO-GWXNNEATSA-N -1 0 660.748 5.612 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999047 1069768726 /nfs/dbraw/zinc/76/87/26/1069768726.db2.gz REYFWFOCMZUWEC-SUAMDDGLSA-N -1 0 591.085 5.533 40 0 KKABRM CC(C)(C)OC(=O)n1c(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc2ccccc21 ZINC000604252044 1069769649 /nfs/dbraw/zinc/76/96/49/1069769649.db2.gz KNMQOIQOXZPDSP-AREMUKBSSA-N -1 0 526.589 5.959 40 0 KKABRM CC(C)CCC[C@]1(C)Oc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)C[C@@H](C(=O)[O-])C3)cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263310 1069816076 /nfs/dbraw/zinc/81/60/76/1069816076.db2.gz WXHAOIRIZZKXSX-NTRWNVTFSA-N -1 0 606.760 6.316 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000408820207 1069993958 /nfs/dbraw/zinc/99/39/58/1069993958.db2.gz UNYWICNGULJLCH-CTHKJOMYSA-N -1 0 671.127 5.564 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408829087 1070015395 /nfs/dbraw/zinc/01/53/95/1070015395.db2.gz NQVDEFSKSKFFMP-QZVQSRICSA-N -1 0 632.738 6.326 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000408831540 1070021177 /nfs/dbraw/zinc/02/11/77/1070021177.db2.gz OEJKEKMSJYZWNQ-KMCFWPMWSA-N -1 0 636.726 6.007 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408837051 1070029145 /nfs/dbraw/zinc/02/91/45/1070029145.db2.gz YGXDTBPVAIWXRU-MIUGUJGPSA-N -1 0 770.496 6.388 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)c1 ZINC000408834362 1070033426 /nfs/dbraw/zinc/03/34/26/1070033426.db2.gz YBRUVPQGNUHLFL-VSQRRKBNSA-N -1 0 661.736 5.168 40 0 KKABRM O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000408839244 1070040247 /nfs/dbraw/zinc/04/02/47/1070040247.db2.gz PILLBUOPMPQVOW-UUILKARUSA-N -1 0 592.490 6.892 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000408856976 1070067833 /nfs/dbraw/zinc/06/78/33/1070067833.db2.gz IVHHUCMWFXCHJO-DWLKXISJSA-N -1 0 662.764 6.018 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c(OCc5cccc(C(=O)[O-])c5)c(OC)c4)c(=O)n32)cc1 ZINC000408864010 1070080200 /nfs/dbraw/zinc/08/02/00/1070080200.db2.gz WFWCDPDUOIZFLX-XNMXCUJWSA-N -1 0 710.208 6.212 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2=N1 ZINC000408859844 1070076293 /nfs/dbraw/zinc/07/62/93/1070076293.db2.gz UEMXXACSMCCSSA-UAMLYEQYSA-N -1 0 691.600 5.627 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408865854 1070084085 /nfs/dbraw/zinc/08/40/85/1070084085.db2.gz DZBDDDOHHDGWRX-QRVIBDJDSA-N -1 0 558.439 6.906 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408870243 1070093451 /nfs/dbraw/zinc/09/34/51/1070093451.db2.gz VPSHHBGBPWRZMD-QRVIBDJDSA-N -1 0 585.009 5.830 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408883956 1070117638 /nfs/dbraw/zinc/11/76/38/1070117638.db2.gz WFKYIIAEFUGRPW-UUYOSTAYSA-N -1 0 615.433 5.549 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408927439 1070247129 /nfs/dbraw/zinc/24/71/29/1070247129.db2.gz VAMXFHYHCCEWSD-UHFFFAOYSA-N -1 0 607.754 5.762 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n21 ZINC000408933318 1070265243 /nfs/dbraw/zinc/26/52/43/1070265243.db2.gz ANLNWKPWQZBGFM-YMAYPHAPSA-N -1 0 656.780 5.079 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409013149 1070390999 /nfs/dbraw/zinc/39/09/99/1070390999.db2.gz LMUHCBSHVSRQPX-FYJGNVAPSA-N -1 0 584.366 5.064 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409103431 1070527813 /nfs/dbraw/zinc/52/78/13/1070527813.db2.gz GXPSXTPWKGLKFS-RGVLZGJSSA-N -1 0 578.437 5.113 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(Cl)c1Cl ZINC000409119267 1070545387 /nfs/dbraw/zinc/54/53/87/1070545387.db2.gz SHJCLZIISXQKOH-UHFFFAOYSA-N -1 0 521.831 5.257 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000409126739 1070554432 /nfs/dbraw/zinc/55/44/32/1070554432.db2.gz BIUHSNPDBBMZNP-QGMBQPNBSA-N -1 0 526.792 5.201 40 0 KKABRM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000409138255 1070562388 /nfs/dbraw/zinc/56/23/88/1070562388.db2.gz ZWACDCFDWODZNW-FYJGNVAPSA-N -1 0 535.647 5.408 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409213803 1070637465 /nfs/dbraw/zinc/63/74/65/1070637465.db2.gz VQVDIRWLZAKIAU-WSDLNYQXSA-N -1 0 588.863 7.019 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409221500 1070648493 /nfs/dbraw/zinc/64/84/93/1070648493.db2.gz RDXZPIOCGSLMDU-YDZHTSKRSA-N -1 0 612.420 5.368 40 0 KKABRM CCCN1C(=O)S/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000409250192 1070666982 /nfs/dbraw/zinc/66/69/82/1070666982.db2.gz QADOHWQYKFFZPI-WOJGMQOQSA-N -1 0 553.374 5.023 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1Cl ZINC000409270573 1070706329 /nfs/dbraw/zinc/70/63/29/1070706329.db2.gz HKJZCPALUJKMGS-NHDPSOOVSA-N -1 0 526.954 5.290 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1Cl ZINC000409276118 1070720821 /nfs/dbraw/zinc/72/08/21/1070720821.db2.gz YUQWPFOLANAYIT-JMIUGGIZSA-N -1 0 547.372 5.635 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000408878197 1070801095 /nfs/dbraw/zinc/80/10/95/1070801095.db2.gz XZVOCHQKLZJTBI-ODLFYWEKSA-N -1 0 516.453 5.339 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409388252 1070910381 /nfs/dbraw/zinc/91/03/81/1070910381.db2.gz VESVNXWIQDGBSB-UXHICEINSA-N -1 0 571.196 5.775 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1C ZINC000409385250 1070902235 /nfs/dbraw/zinc/90/22/35/1070902235.db2.gz GWPCPOHRMDIMBE-YADHBBJMSA-N -1 0 597.464 5.815 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409387994 1070910429 /nfs/dbraw/zinc/91/04/29/1070910429.db2.gz SQZIPEZGDJPUQZ-VXKWHMMOSA-N -1 0 530.360 5.030 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409380921 1070906327 /nfs/dbraw/zinc/90/63/27/1070906327.db2.gz PXSDJRIJJYYNDA-SFTDATJTSA-N -1 0 611.228 5.239 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1cccc(C(=O)[O-])c1 ZINC000408900955 1070926007 /nfs/dbraw/zinc/92/60/07/1070926007.db2.gz ANUCRKFQCRFIRV-WSDLNYQXSA-N -1 0 540.391 5.976 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1C[C@@H](C(=O)N(CCCC(=O)[O-])Cc3ccc(Cl)cc3)[C@@H](Cc3cccc(Cl)c3)O[C@@H]21 ZINC000585263291 1070986856 /nfs/dbraw/zinc/98/68/56/1070986856.db2.gz UZZXJIZCNMPKHZ-XCXSIRTKSA-N -1 0 652.659 8.661 40 0 KKABRM CC1(C)Oc2ccc(CCNS(=O)(=O)Cc3ccccc3)cc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@H](C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3)C[C@H]21 ZINC000585263230 1070988244 /nfs/dbraw/zinc/98/82/44/1070988244.db2.gz PZIKJWZIKCKFDP-UAQAOKLFSA-N -1 0 779.783 7.635 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@H](C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)C[C@H]21 ZINC000585263204 1070988349 /nfs/dbraw/zinc/98/83/49/1070988349.db2.gz MGXZCZVFQZTEMB-RCOPJXKKSA-N -1 0 616.969 7.626 40 0 KKABRM CC1(C)Oc2ccccc2[C@@H]2O[C@H](Cc3cccc(Cl)c3)[C@H](C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)C[C@H]21 ZINC000585263231 1070989128 /nfs/dbraw/zinc/98/91/28/1070989128.db2.gz QMCBKZVWAWSEDP-RCOPJXKKSA-N -1 0 582.524 6.973 40 0 KKABRM O=C([O-])CN(CCCc1ccccc1)C(=O)c1cnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585266431 1070991070 /nfs/dbraw/zinc/99/10/70/1070991070.db2.gz BKBFTMPDOTURMW-HKBQPEDESA-N -1 0 626.157 5.682 40 0 KKABRM Cc1cc(S(=O)(=O)[N-]C(=O)CCc2ccc3c(c2)O[C@@](C)(CCCC(C)C)[C@@H]2CC[C@@H](C)O[C@@H]32)ccc1OCC(=O)N1CCOCC1 ZINC000585266427 1070991178 /nfs/dbraw/zinc/99/11/78/1070991178.db2.gz BILJUYKGPWGNFM-GTSZWXPPSA-N -1 0 670.869 5.504 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(COc3ccc(Cl)cc3)n2)CC1 ZINC000585266190 1070991902 /nfs/dbraw/zinc/99/19/02/1070991902.db2.gz VVHUBXBOKSRJOT-UHFFFAOYSA-N -1 0 601.103 5.562 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000585266443 1070991922 /nfs/dbraw/zinc/99/19/22/1070991922.db2.gz BUMCCTXVOZVNKY-HHHXNRCGSA-N -1 0 549.948 6.551 40 0 KKABRM COc1ccccc1-c1cc(-c2cc(Br)c(C)cc2OCC(=O)[O-])nn1Cc1ccccc1 ZINC000585264803 1070993072 /nfs/dbraw/zinc/99/30/72/1070993072.db2.gz OKDJYLCVVWKEBY-UHFFFAOYSA-N -1 0 507.384 5.808 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3ccc(Cl)cc3)ccc2O1 ZINC000585264606 1070993107 /nfs/dbraw/zinc/99/31/07/1070993107.db2.gz BBJYPOVCCBTCMQ-HHHXNRCGSA-N -1 0 516.396 6.186 40 0 KKABRM COc1ccccc1Cn1nc(-c2cc(Br)c(C)cc2OCC(=O)[O-])cc1-c1ccccc1OC ZINC000585264853 1070992515 /nfs/dbraw/zinc/99/25/15/1070992515.db2.gz QSIIGTZQSHCGFL-UHFFFAOYSA-N -1 0 537.410 5.817 40 0 KKABRM Cc1cc(OCC(=O)[O-])c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)cc1Br ZINC000585264440 1070993687 /nfs/dbraw/zinc/99/36/87/1070993687.db2.gz CBLXEUCNFNQPOY-UHFFFAOYSA-N -1 0 509.375 6.133 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(Br)cc3F)ccc2O1 ZINC000585264637 1070993734 /nfs/dbraw/zinc/99/37/34/1070993734.db2.gz IZIIWJSMTXJMET-MHZLTWQESA-N -1 0 578.837 5.973 40 0 KKABRM COc1cc(OCC(=O)[O-])c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c(OC)c1OC ZINC000585264468 1070993778 /nfs/dbraw/zinc/99/37/78/1070993778.db2.gz CTSTVTXUWWOSTP-UHFFFAOYSA-N -1 0 506.530 5.088 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c(Cc2cccc(Cl)c2)n1 ZINC000585265821 1070994992 /nfs/dbraw/zinc/99/49/92/1070994992.db2.gz VMMLAMCTPCQWLC-UHFFFAOYSA-N -1 0 599.938 5.281 40 0 KKABRM COc1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000585265237 1070998234 /nfs/dbraw/zinc/99/82/34/1070998234.db2.gz BYXDATGLYAAMSE-UHFFFAOYSA-N -1 0 591.133 5.307 40 0 KKABRM O=C([O-])c1cnc(N2CCC(Cc3ccccc3)(C(=O)NCc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585265631 1070995632 /nfs/dbraw/zinc/99/56/32/1070995632.db2.gz NCJNPXFQPWAJJH-UHFFFAOYSA-N -1 0 540.708 5.833 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccccc4)CC3)ncc2C(=O)[O-])cc1 ZINC000585265626 1070995726 /nfs/dbraw/zinc/99/57/26/1070995726.db2.gz MNWHAJQJAYNBFV-UHFFFAOYSA-N -1 0 606.767 6.141 40 0 KKABRM Cc1cccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000585265507 1070996267 /nfs/dbraw/zinc/99/62/67/1070996267.db2.gz NKORDRFTRFHIIW-UHFFFAOYSA-N -1 0 575.134 5.607 40 0 KKABRM O=C([N-]S(=O)(=O)c1ccccc1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585265337 1070996768 /nfs/dbraw/zinc/99/67/68/1070996768.db2.gz JLIMYZYXCNDMSW-UHFFFAOYSA-N -1 0 561.107 5.299 40 0 KKABRM COc1ccc(OC)c(CCc2nc(-c3ccc(Cl)cc3OCc3ccccc3)ccc2C(=O)[O-])c1 ZINC000585265347 1070996831 /nfs/dbraw/zinc/99/68/31/1070996831.db2.gz KEZOUQLBGLMOBO-UHFFFAOYSA-N -1 0 503.982 6.482 40 0 KKABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1cnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2)nc1CCc1ccccc1 ZINC000585266777 1071000060 /nfs/dbraw/zinc/00/00/60/1071000060.db2.gz HIWDZQWEKYTTQF-PMERELPUSA-N -1 0 612.130 5.292 40 0 KKABRM CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Br)c4)ccc3O2)cc1 ZINC000585266789 1071000146 /nfs/dbraw/zinc/00/01/46/1071000146.db2.gz HTEFTLCGWLFOAG-GDLZYMKVSA-N -1 0 536.466 6.065 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)Nc2cc(C(=O)[O-])ccc2OCCc2ccc(F)cc2)c(CCc2ccc(C(C)(C)C)cc2)n1 ZINC000585266785 1071000363 /nfs/dbraw/zinc/00/03/63/1071000363.db2.gz HNRYOTPTBHXJJE-UHFFFAOYSA-N -1 0 674.817 7.949 40 0 KKABRM CC(C)(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000585266772 1071000402 /nfs/dbraw/zinc/00/04/02/1071000402.db2.gz HHBSEGIPBIGKFV-HKBQPEDESA-N -1 0 553.621 7.056 40 0 KKABRM C[C@@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(F)c3)ccc2O1 ZINC000585266797 1071000603 /nfs/dbraw/zinc/00/06/03/1071000603.db2.gz HVHATIKIJLHVCO-HHHXNRCGSA-N -1 0 516.396 6.186 40 0 KKABRM CC(C)(C)c1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CC(=O)[O-])Cc2cccc(F)c2)cc1 ZINC000585266562 1071003624 /nfs/dbraw/zinc/00/36/24/1071003624.db2.gz DTVJNEONXAVKHY-UHFFFAOYSA-N -1 0 622.785 6.885 40 0 KKABRM CCCCc1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC[C@@H]3c3ccc(Cl)cc3)nc2CCc2ccc(C(C)C)cc2)cc1 ZINC000585266866 1071000939 /nfs/dbraw/zinc/00/09/39/1071000939.db2.gz AAQGSWYORJGQHP-UUWRZZSWSA-N -1 0 645.269 7.841 40 0 KKABRM CC(C)Cc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(F)c4)ccc3O2)cc1 ZINC000585266873 1071001208 /nfs/dbraw/zinc/00/12/08/1071001208.db2.gz ADXZZWMKTBKOBW-HKBQPEDESA-N -1 0 503.614 6.078 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2cnc(N(C)CCc3ccccc3)nc2Cc2c(Cl)cccc2Cl)cc1 ZINC000585266462 1071001872 /nfs/dbraw/zinc/00/18/72/1071001872.db2.gz CQQSUSWSTHNKBU-UHFFFAOYSA-N -1 0 619.593 7.123 40 0 KKABRM COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)N(CCC(=O)[O-])Cc4ccc(Cl)cc4)c(CCc4ccccc4)n3)C[C@@H]21 ZINC000585266479 1071002489 /nfs/dbraw/zinc/00/24/89/1071002489.db2.gz DAZIECNKIYMMBT-NQVJXQQZSA-N -1 0 710.275 6.101 40 0 KKABRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N(CCOc1ccccc1)CC(=O)[O-] ZINC000585266513 1071003273 /nfs/dbraw/zinc/00/32/73/1071003273.db2.gz BLELRYQUKYUCLI-HKBQPEDESA-N -1 0 599.131 6.171 40 0 KKABRM COc1ccccc1CNC(=O)C1(Cc2ccccc2)CCN(c2ncc(C(=O)[O-])c(CCc3cccc(Br)c3)n2)CC1 ZINC000585266073 1071004653 /nfs/dbraw/zinc/00/46/53/1071004653.db2.gz DFJPGXXYNIRKCT-UHFFFAOYSA-N -1 0 643.582 5.877 40 0 KKABRM O=C([O-])CN(Cc1cccc(Cl)c1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccccc1 ZINC000585267412 1071009089 /nfs/dbraw/zinc/00/90/89/1071009089.db2.gz LZOLKWLSMWFTBV-UHFFFAOYSA-N -1 0 583.132 6.101 40 0 KKABRM COc1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)N(CC(=O)[O-])CC2CCCCC2)cc1 ZINC000585267807 1071005238 /nfs/dbraw/zinc/00/52/38/1071005238.db2.gz RNSVNYTYRNVTIB-UHFFFAOYSA-N -1 0 570.734 5.642 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC(CCc4ccccc4F)CC3)ncc2C(=O)[O-])cc1 ZINC000585267800 1071005255 /nfs/dbraw/zinc/00/52/55/1071005255.db2.gz 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ZINC000585267523 1071008003 /nfs/dbraw/zinc/00/80/03/1071008003.db2.gz PEDBRXVSZFHFRZ-UHFFFAOYSA-N -1 0 583.132 5.949 40 0 KKABRM O=C([O-])CCN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCc1ccccc1 ZINC000585267487 1071008249 /nfs/dbraw/zinc/00/82/49/1071008249.db2.gz OAJVWVIQTDLQOS-UHFFFAOYSA-N -1 0 597.159 6.491 40 0 KKABRM O=C([O-])CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cnc(N2CCc3ccccc3C2)nc1Cc1cccc(Cl)c1 ZINC000585267493 1071008307 /nfs/dbraw/zinc/00/83/07/1071008307.db2.gz OHOZEKIKFQWXTL-UHFFFAOYSA-N -1 0 595.021 6.029 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000585267064 1071010673 /nfs/dbraw/zinc/01/06/73/1071010673.db2.gz GSRZCVDTDGJMQB-SSEXGKCCSA-N -1 0 524.032 6.440 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)c(F)c2)O3)cc1 ZINC000585267063 1071010750 /nfs/dbraw/zinc/01/07/50/1071010750.db2.gz GSRZCVDTDGJMQB-PMERELPUSA-N -1 0 524.032 6.440 40 0 KKABRM CCCc1ccc(C[C@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267051 1071010791 /nfs/dbraw/zinc/01/07/91/1071010791.db2.gz GEVWEUXMQHCLEF-PMERELPUSA-N -1 0 540.487 6.999 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267095 1071011171 /nfs/dbraw/zinc/01/11/71/1071011171.db2.gz HLPQTUMBJDSQHX-LJAQVGFWSA-N -1 0 526.460 6.780 40 0 KKABRM CC(C)COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)N(C)CC(=O)[O-])cc1 ZINC000585268715 1071014441 /nfs/dbraw/zinc/01/44/41/1071014441.db2.gz MNVSUEKIHKXCID-HHHXNRCGSA-N -1 0 551.087 5.448 40 0 KKABRM CCc1cc(-c2ccccc2OC(C)C)ccc1C(=O)N(CC(=O)[O-])Cc1ccccc1Br ZINC000585267115 1071011650 /nfs/dbraw/zinc/01/16/50/1071011650.db2.gz IMBPQUXTHSWUQG-UHFFFAOYSA-N -1 0 510.428 6.193 40 0 KKABRM CCCCc1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N3CCC[C@@H]3c3ccc(Cl)cc3)nc2CCc2ccc(OCC(C)C)cc2)cc1 ZINC000585267130 1071011825 /nfs/dbraw/zinc/01/18/25/1071011825.db2.gz ITPRYQMSZGBELB-PGUFJCEWSA-N -1 0 675.295 7.753 40 0 KKABRM C[C@@]1(Cc2ccccc2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267157 1071012102 /nfs/dbraw/zinc/01/21/02/1071012102.db2.gz KNYLCAMTANVNPR-HHHXNRCGSA-N -1 0 532.851 6.700 40 0 KKABRM CCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)c(CCc2ccccc2)c1 ZINC000585266946 1071012393 /nfs/dbraw/zinc/01/23/93/1071012393.db2.gz YLOKNULKNQPYPY-UHFFFAOYSA-N -1 0 520.050 6.310 40 0 KKABRM CC(C)(C)c1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@](C)(Cc2ccccc2Cl)O3)cc1 ZINC000585267003 1071012517 /nfs/dbraw/zinc/01/25/17/1071012517.db2.gz FJJRNHPNXPDMSO-WJOKGBTCSA-N -1 0 520.069 6.691 40 0 KKABRM COc1ccccc1CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585267987 1071012812 /nfs/dbraw/zinc/01/28/12/1071012812.db2.gz SULUGNOAJUGWIQ-MUUNZHRXSA-N -1 0 511.977 5.541 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)[O-])CC2CCCCC2)c(Cc2cccc(Cl)c2)n1 ZINC000585267984 1071012882 /nfs/dbraw/zinc/01/28/82/1071012882.db2.gz SSCPITPHYLWCBF-UHFFFAOYSA-N -1 0 535.088 5.507 40 0 KKABRM C[C@]1(Cc2cccc(Cl)c2Cl)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267005 1071013037 /nfs/dbraw/zinc/01/30/37/1071013037.db2.gz HWYRLTQCEACDLY-MHZLTWQESA-N -1 0 567.296 7.354 40 0 KKABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267996 1071013519 /nfs/dbraw/zinc/01/35/19/1071013519.db2.gz SZOIWIBYJXKCPX-LJAQVGFWSA-N -1 0 526.460 6.609 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585268000 1071013534 /nfs/dbraw/zinc/01/35/34/1071013534.db2.gz TYVRBQQXQURKNL-MHZLTWQESA-N -1 0 532.851 6.700 40 0 KKABRM CC(C)CCN(CCC(=O)[O-])C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1CCc1ccccc1 ZINC000585268027 1071013706 /nfs/dbraw/zinc/01/37/06/1071013706.db2.gz UOQWSOIENDFQLV-UHFFFAOYSA-N -1 0 549.711 7.681 40 0 KKABRM COc1cccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CC(=O)[O-])Cc2cccc(Br)c2)c1 ZINC000585268205 1071015325 /nfs/dbraw/zinc/01/53/25/1071015325.db2.gz XINYWWZJOHQUDD-UHFFFAOYSA-N -1 0 615.528 5.323 40 0 KKABRM CC(C)CN(CC(=O)[O-])C(=O)c1cnc(N2CCc3ccccc3C2)nc1CCc1ccc(C(C)(C)C)cc1 ZINC000585268107 1071016072 /nfs/dbraw/zinc/01/60/72/1071016072.db2.gz VWUKQVOQGDBATG-UHFFFAOYSA-N -1 0 528.697 5.305 40 0 KKABRM Cc1ccc2cc(C(=O)[N-]S(=O)(=O)C[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n(CCOc3ccccc3)c2c1 ZINC000585269929 1071016542 /nfs/dbraw/zinc/01/65/42/1071016542.db2.gz QIQYNLLRHSNEFY-AREMUKBSSA-N -1 0 589.714 5.137 40 0 KKABRM Cc1cccc2c1cc(C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1)n2CCOc1ccccc1Cl ZINC000585269604 1071016977 /nfs/dbraw/zinc/01/69/77/1071016977.db2.gz AVWVUXVZFCJGHF-SANMLTNESA-N -1 0 638.186 6.323 40 0 KKABRM Cc1c2ccccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000585270565 1071018155 /nfs/dbraw/zinc/01/81/55/1071018155.db2.gz ZRJYSZSZNRDEIO-LJAQVGFWSA-N -1 0 601.769 6.224 40 0 KKABRM O=C([N-]S(=O)(=O)CC[C@H]1CCCCN1C(=O)OCc1ccccc1)c1cc2ccccc2n1CCOc1ccccc1 ZINC000585270442 1071019736 /nfs/dbraw/zinc/01/97/36/1071019736.db2.gz WXBPMMPMVVVNMA-HHHXNRCGSA-N -1 0 589.714 5.361 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 ZINC000585271441 1071024042 /nfs/dbraw/zinc/02/40/42/1071024042.db2.gz HVIBMWIUTHCLLK-OAQYLSRUSA-N -1 0 706.714 6.882 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(CNC(=O)c4cocn4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585271549 1071024473 /nfs/dbraw/zinc/02/44/73/1071024473.db2.gz AOIHNGCRCVHIBW-UHFFFAOYSA-N -1 0 621.115 5.417 40 0 KKABRM Cc1ocnc1C(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2cc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585274622 1071031177 /nfs/dbraw/zinc/03/11/77/1071031177.db2.gz XTHNZOYXJOUXMI-UHFFFAOYSA-N -1 0 621.115 6.048 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(NC(=O)c4cocn4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585273398 1071033566 /nfs/dbraw/zinc/03/35/66/1071033566.db2.gz NLZZAJHSIHYZFF-UHFFFAOYSA-N -1 0 607.088 5.740 40 0 KKABRM Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1 ZINC000585278817 1071034469 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CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408925314 1071077851 /nfs/dbraw/zinc/07/78/51/1071077851.db2.gz MEAQNWBVVZGQKR-UHFFFAOYSA-N -1 0 639.752 5.046 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2Br)cc1 ZINC000408869445 1071077817 /nfs/dbraw/zinc/07/78/17/1071077817.db2.gz RVVWCJDAHONBGI-NHDPSOOVSA-N -1 0 664.303 6.303 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(OC)c(Br)c3)cc2)c1 ZINC000408922356 1071091773 /nfs/dbraw/zinc/09/17/73/1071091773.db2.gz ZQADWGGGCPZSTN-UHFFFAOYSA-N -1 0 704.621 5.418 40 0 KKABRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1 ZINC000408922225 1071092592 /nfs/dbraw/zinc/09/25/92/1071092592.db2.gz OBWXFHUGIVSWFP-MIUGUJGPSA-N -1 0 693.641 5.948 40 0 KKABRM CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000408920866 1071098858 /nfs/dbraw/zinc/09/88/58/1071098858.db2.gz QCLRDHGLIYKZTC-UHFFFAOYSA-N -1 0 623.753 5.209 40 0 KKABRM COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000408920852 1071099222 /nfs/dbraw/zinc/09/92/22/1071099222.db2.gz PNHHSYUXMXPRFH-UHFFFAOYSA-N -1 0 646.143 5.001 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408931679 1071150514 /nfs/dbraw/zinc/15/05/14/1071150514.db2.gz OVFMBWYQWORODM-QRVIBDJDSA-N -1 0 585.009 5.830 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCc4ccc(C(=O)[O-])cc4)cc3Br)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408936355 1071212944 /nfs/dbraw/zinc/21/29/44/1071212944.db2.gz HXMVSIDUSAFNAX-ZMTYCLHQSA-N -1 0 721.626 5.634 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCc5ccc(C(=O)[O-])cc5)c(I)c4)c(=O)n32)cc1OCC ZINC000408933370 1071241318 /nfs/dbraw/zinc/24/13/18/1071241318.db2.gz IWWNONBBRXRKTQ-MKTOWPBFSA-N -1 0 866.468 5.302 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n21 ZINC000408943234 1071293774 /nfs/dbraw/zinc/29/37/74/1071293774.db2.gz FJWCVXLVPAIEFN-NFYDWNOTSA-N -1 0 671.953 5.570 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1OCC ZINC000408940481 1071317228 /nfs/dbraw/zinc/31/72/28/1071317228.db2.gz UTOKYVPJVJRHMQ-FVMAXLJRSA-N -1 0 728.017 5.509 40 0 KKABRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000263599671 1071323747 /nfs/dbraw/zinc/32/37/47/1071323747.db2.gz JELTWYVKSXGXBP-BKHAATOBSA-N -1 0 842.042 8.031 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1OCC ZINC000408938174 1071332720 /nfs/dbraw/zinc/33/27/20/1071332720.db2.gz RXHCKKGRWUJXRO-MKTOWPBFSA-N -1 0 772.468 5.618 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408960895 1071431165 /nfs/dbraw/zinc/43/11/65/1071431165.db2.gz PMSUFDJKMUASDN-IWIPYMOSSA-N -1 0 532.574 5.038 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408715026 1071471874 /nfs/dbraw/zinc/47/18/74/1071471874.db2.gz XJCHPPNENCPGPM-UHFFFAOYSA-N -1 0 531.099 6.671 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408714737 1071474513 /nfs/dbraw/zinc/47/45/13/1071474513.db2.gz MKSRXFKPXSLVQY-NRFANRHFSA-N -1 0 551.734 5.717 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 ZINC000408712221 1071488004 /nfs/dbraw/zinc/48/80/04/1071488004.db2.gz WOHZSWODTKIKCU-UHFFFAOYSA-N -1 0 597.690 5.162 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3C)cc2)c(OC)c1 ZINC000408711536 1071494765 /nfs/dbraw/zinc/49/47/65/1071494765.db2.gz UZVADKLPXCUXKG-UHFFFAOYSA-N -1 0 595.699 5.175 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)c1 ZINC000408711236 1071501726 /nfs/dbraw/zinc/50/17/26/1071501726.db2.gz KHWDSYJYCKVPLY-UHFFFAOYSA-N -1 0 534.659 6.049 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408733580 1071551232 /nfs/dbraw/zinc/55/12/32/1071551232.db2.gz KWATWTRHUSTYSA-PRLWALMFSA-N -1 0 659.514 5.779 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408995073 1071555346 /nfs/dbraw/zinc/55/53/46/1071555346.db2.gz ILZMOQUHPCFMHR-WDONWYDGSA-N -1 0 625.928 5.066 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408992711 1071570560 /nfs/dbraw/zinc/57/05/60/1071570560.db2.gz BGLJYZBRHMRIIM-BQKWAYIGSA-N -1 0 780.447 5.572 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408992675 1071570577 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CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408996965 1071615880 /nfs/dbraw/zinc/61/58/80/1071615880.db2.gz FRJAEVMAWJSCLA-FWESEHMYSA-N -1 0 641.101 5.556 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408996763 1071616468 /nfs/dbraw/zinc/61/64/68/1071616468.db2.gz DYGPOXMRLBXZDO-KOBOZNMDSA-N -1 0 608.672 5.227 40 0 KKABRM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000409002683 1071640195 /nfs/dbraw/zinc/64/01/95/1071640195.db2.gz PBKHHLQYZQJTDB-HXUWFJFHSA-N -1 0 698.295 6.575 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409002345 1071641334 /nfs/dbraw/zinc/64/13/34/1071641334.db2.gz TYZSENCYPCMNGP-FWESEHMYSA-N -1 0 641.101 5.556 40 0 KKABRM C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002006 1071642330 /nfs/dbraw/zinc/64/23/30/1071642330.db2.gz LNUAJJYXJQUZQK-IPHXSNPTSA-N -1 0 662.306 5.134 40 0 KKABRM C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002007 1071642420 /nfs/dbraw/zinc/64/24/20/1071642420.db2.gz LNUAJJYXJQUZQK-LPTQZCDUSA-N -1 0 662.306 5.134 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409001859 1071642958 /nfs/dbraw/zinc/64/29/58/1071642958.db2.gz XADVDZYMMPYNFW-PRLWALMFSA-N -1 0 570.667 5.188 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)OCC(=O)c1ccc(F)cc1)OCc1ccccc1 ZINC000409000119 1071651097 /nfs/dbraw/zinc/65/10/97/1071651097.db2.gz DTNOCWQQZWEPCH-NRFANRHFSA-N -1 0 703.242 5.004 40 0 KKABRM CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)sc2=N1 ZINC000408998051 1071660695 /nfs/dbraw/zinc/66/06/95/1071660695.db2.gz QBUSULMOFLQBFZ-PLQXQRLBSA-N -1 0 597.476 5.452 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000408751489 1071670598 /nfs/dbraw/zinc/67/05/98/1071670598.db2.gz ZYKJJNVWZSPHLQ-DLBZAZTESA-N -1 0 505.459 6.181 40 0 KKABRM CCOC(=O)CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408751037 1071672075 /nfs/dbraw/zinc/67/20/75/1071672075.db2.gz VQABFOQUJQVKNB-UHFFFAOYSA-N -1 0 732.064 6.952 40 0 KKABRM O=C([O-])CCSc1nc2ccc(N3C(=O)c4c(c(Br)c(Br)c(Br)c4Br)C3=O)cc2s1 ZINC000408750789 1071673800 /nfs/dbraw/zinc/67/38/00/1071673800.db2.gz RSYCCQQRGKBLMH-UHFFFAOYSA-N -1 0 700.022 6.714 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408750447 1071675489 /nfs/dbraw/zinc/67/54/89/1071675489.db2.gz NASCANCLYFNJNX-PKTZIBPZSA-N -1 0 536.719 7.149 40 0 KKABRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408750390 1071677823 /nfs/dbraw/zinc/67/78/23/1071677823.db2.gz MEXZDIKLNNHOFO-UHFFFAOYSA-N -1 0 893.891 10.114 40 0 KKABRM CCOC(=O)C(Sc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1)C(=O)OCC ZINC000408750091 1071679842 /nfs/dbraw/zinc/67/98/42/1071679842.db2.gz KJHDDGYBAOAYLM-UHFFFAOYSA-N -1 0 804.127 6.884 40 0 KKABRM CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408749851 1071680468 /nfs/dbraw/zinc/68/04/68/1071680468.db2.gz JOCSFLFLNHVMHV-UHFFFAOYSA-N -1 0 660.001 7.019 40 0 KKABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000409012482 1071683341 /nfs/dbraw/zinc/68/33/41/1071683341.db2.gz KHQXOIJTLUIQAG-PVGUKEHMSA-N -1 0 533.986 5.004 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409023503 1071715449 /nfs/dbraw/zinc/71/54/49/1071715449.db2.gz FXMZCIUBUPNCEP-WGJPBTIMSA-N -1 0 807.062 6.479 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000409022391 1071719776 /nfs/dbraw/zinc/71/97/76/1071719776.db2.gz MUPIWCWHZUVZDW-HWMKKPCCSA-N -1 0 849.494 5.468 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409022906 1071717170 /nfs/dbraw/zinc/71/71/70/1071717170.db2.gz VRIXDIUMVCBIQA-HZHHUVPKSA-N -1 0 780.681 6.592 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC ZINC000409021531 1071722284 /nfs/dbraw/zinc/72/22/84/1071722284.db2.gz LZRYFPQFPVRKKI-FSPONLMBSA-N -1 0 881.539 6.597 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409018085 1071733966 /nfs/dbraw/zinc/73/39/66/1071733966.db2.gz QUTYNWUHZROWBH-FUFNRSNVSA-N -1 0 756.640 5.411 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409017611 1071735278 /nfs/dbraw/zinc/73/52/78/1071735278.db2.gz GBHAUCFYHRKYLV-FLGOMVIPSA-N -1 0 816.626 5.555 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409017616 1071735302 /nfs/dbraw/zinc/73/53/02/1071735302.db2.gz GBHAUCFYHRKYLV-PGNBASISSA-N -1 0 816.626 5.555 40 0 KKABRM CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)N(C)C2=S)cc1 ZINC000409036956 1071739489 /nfs/dbraw/zinc/73/94/89/1071739489.db2.gz WTGGEGKHAUQHHN-HAHDFKILSA-N -1 0 523.010 5.620 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409036754 1071739889 /nfs/dbraw/zinc/73/98/89/1071739889.db2.gz MDWHWLVZKKLFMK-YSMPRRRNSA-N -1 0 612.498 6.549 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)sc2=N1 ZINC000409034429 1071760366 /nfs/dbraw/zinc/76/03/66/1071760366.db2.gz HCWGWCVRXJKFCW-ITNPZBTBSA-N -1 0 647.149 5.518 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409032593 1071779685 /nfs/dbraw/zinc/77/96/85/1071779685.db2.gz JJAMFPVXDGZFAD-PNQAETMRSA-N -1 0 765.679 6.033 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)sc2=N1 ZINC000409030841 1071795277 /nfs/dbraw/zinc/79/52/77/1071795277.db2.gz FRNVCIRWWBPPFI-ITNPZBTBSA-N -1 0 691.600 5.627 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408781432 1071818259 /nfs/dbraw/zinc/81/82/59/1071818259.db2.gz SIARIJOJSXCDOR-DNQIBQKISA-N -1 0 613.892 5.196 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409037704 1071821816 /nfs/dbraw/zinc/82/18/16/1071821816.db2.gz YMCKXGKIJGYLHZ-RQLGBQGVSA-N -1 0 628.342 5.182 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)sc2=N1 ZINC000409037852 1071820038 /nfs/dbraw/zinc/82/00/38/1071820038.db2.gz UISURBZBKGKDLN-QPJBPQEWSA-N -1 0 607.084 5.199 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048897 1071913961 /nfs/dbraw/zinc/91/39/61/1071913961.db2.gz PJEBWPYIHAHARL-FZEVDNDPSA-N -1 0 756.071 6.287 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000409050631 1071911857 /nfs/dbraw/zinc/91/18/57/1071911857.db2.gz XYBPQNRDLUTLGW-CRCYZHLCSA-N -1 0 607.084 5.197 40 0 KKABRM O=C1S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)N1CCOc1ccc(F)cc1 ZINC000409052446 1071946779 /nfs/dbraw/zinc/94/67/79/1071946779.db2.gz SQBLXSRYRFBADX-DHDCSXOGSA-N -1 0 517.170 5.172 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050287 1071957360 /nfs/dbraw/zinc/95/73/60/1071957360.db2.gz UAYYOLBWFPFDPJ-FZEVDNDPSA-N -1 0 711.620 6.178 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409068460 1072111231 /nfs/dbraw/zinc/11/12/31/1072111231.db2.gz SRPCHHRQAPTSCO-SRZZPIQSSA-N -1 0 571.811 5.876 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409080620 1072122400 /nfs/dbraw/zinc/12/24/00/1072122400.db2.gz ITUFDRGEZMEQEW-PBKKUYBVSA-N -1 0 701.979 5.580 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1 ZINC000409077927 1072150118 /nfs/dbraw/zinc/15/01/18/1072150118.db2.gz BIZGNBSPBLLTIU-SAGCDJCOSA-N -1 0 710.606 5.922 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1 ZINC000409077926 1072150194 /nfs/dbraw/zinc/15/01/94/1072150194.db2.gz BIZGNBSPBLLTIU-GSTVVXAASA-N -1 0 710.606 5.922 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000409077414 1072156726 /nfs/dbraw/zinc/15/67/26/1072156726.db2.gz DPJGOXJORBZOMK-JGTYQCAFSA-N -1 0 655.368 5.113 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409101650 1072313968 /nfs/dbraw/zinc/31/39/68/1072313968.db2.gz QAWJZQRVFNNBAO-WOJGMQOQSA-N -1 0 553.374 5.023 40 0 KKABRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)c1 ZINC000409101061 1072316862 /nfs/dbraw/zinc/31/68/62/1072316862.db2.gz PEMVQGSWHMAIHZ-WSDLNYQXSA-N -1 0 643.288 5.329 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)C2=O)cc1 ZINC000409100933 1072317723 /nfs/dbraw/zinc/31/77/23/1072317723.db2.gz XIPSVGWARCIDIQ-MFKUBSTISA-N -1 0 655.523 6.199 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Br)c3)C2=O)cc1 ZINC000409099811 1072322992 /nfs/dbraw/zinc/32/29/92/1072322992.db2.gz LTMRIKIFSOQFGP-ZVHZXABRSA-N -1 0 611.470 5.800 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409099118 1072327712 /nfs/dbraw/zinc/32/77/12/1072327712.db2.gz QMPKBJDDWDECTN-NNAGEYCMSA-N -1 0 616.139 5.034 40 0 KKABRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409099121 1072327749 /nfs/dbraw/zinc/32/77/49/1072327749.db2.gz QMPKBJDDWDECTN-PQRKSKNISA-N -1 0 616.139 5.034 40 0 KKABRM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409106691 1072341520 /nfs/dbraw/zinc/34/15/20/1072341520.db2.gz SNFHPBKBSNZNRP-LBFZPMSMSA-N -1 0 599.253 5.087 40 0 KKABRM CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1 ZINC000409333115 1072355544 /nfs/dbraw/zinc/35/55/44/1072355544.db2.gz CFAMRGOJLWVVDS-KRWDZBQOSA-N -1 0 730.131 5.226 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409103434 1072359998 /nfs/dbraw/zinc/35/99/98/1072359998.db2.gz BKWXHZUWBXNSDP-KEBDBYFISA-N -1 0 557.784 5.486 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(Cl)c1Cl ZINC000409111733 1072391610 /nfs/dbraw/zinc/39/16/10/1072391610.db2.gz DTBRHDPEADDPQY-UHFFFAOYSA-N -1 0 515.440 5.220 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409126472 1072453872 /nfs/dbraw/zinc/45/38/72/1072453872.db2.gz OIHMHMVFGLLDNZ-LFVJCYFKSA-N -1 0 629.472 6.246 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccccc1Cl ZINC000409135807 1072483233 /nfs/dbraw/zinc/48/32/33/1072483233.db2.gz WACVMOBKRWNZIS-RQZCQDPDSA-N -1 0 573.792 5.043 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)cc2I)cc1 ZINC000409133508 1072497720 /nfs/dbraw/zinc/49/77/20/1072497720.db2.gz MBRRKMKCBNJKBN-HZHRSRAPSA-N -1 0 725.342 6.842 40 0 KKABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)C1=O ZINC000409132076 1072505456 /nfs/dbraw/zinc/50/54/56/1072505456.db2.gz ONBZQZDVKVGNEA-VIZOYTHASA-N -1 0 606.086 5.674 40 0 KKABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O ZINC000409131071 1072511476 /nfs/dbraw/zinc/51/14/76/1072511476.db2.gz LQRRGJOZLWUGDI-LICLKQGHSA-N -1 0 602.244 5.186 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2I)cc1 ZINC000409144890 1072532744 /nfs/dbraw/zinc/53/27/44/1072532744.db2.gz HBFUMNJMXLFVGK-CIAFOILYSA-N -1 0 703.336 6.790 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(I)cc1 ZINC000409137858 1072574337 /nfs/dbraw/zinc/57/43/37/1072574337.db2.gz WYRIYMYSCDMMAV-RQZCQDPDSA-N -1 0 618.243 5.152 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000409155585 1072598883 /nfs/dbraw/zinc/59/88/83/1072598883.db2.gz QIBYHBBTUGHBEO-XCQFLATRSA-N -1 0 634.710 5.681 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409376059 1072623113 /nfs/dbraw/zinc/62/31/13/1072623113.db2.gz SYIMFGFSTAGPLQ-LEWJYISDSA-N -1 0 678.332 5.970 40 0 KKABRM CN(C)c1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000409377139 1072626682 /nfs/dbraw/zinc/62/66/82/1072626682.db2.gz FBZOXHFXOYFZEQ-FCHUYYIVSA-N -1 0 612.479 5.265 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409376255 1072630764 /nfs/dbraw/zinc/63/07/64/1072630764.db2.gz WKKAJOXXZMEQJE-VXKWHMMOSA-N -1 0 530.360 5.030 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 ZINC000409372377 1072645051 /nfs/dbraw/zinc/64/50/51/1072645051.db2.gz YXHJYLQFOYZRPW-PMACEKPBSA-N -1 0 628.202 5.072 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1I ZINC000409370385 1072654344 /nfs/dbraw/zinc/65/43/44/1072654344.db2.gz PYDODYFTCIGODK-VQTJNVASSA-N -1 0 628.202 5.072 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000409369358 1072659213 /nfs/dbraw/zinc/65/92/13/1072659213.db2.gz BKZDKBPRTLHRGZ-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000409369356 1072659269 /nfs/dbraw/zinc/65/92/69/1072659269.db2.gz BKZDKBPRTLHRGZ-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc2ccccc21 ZINC000409379057 1072672666 /nfs/dbraw/zinc/67/26/66/1072672666.db2.gz UXVNVUHDAOGZKT-BJKOFHAPSA-N -1 0 619.470 6.352 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Cl)c1 ZINC000409378819 1072673021 /nfs/dbraw/zinc/67/30/21/1072673021.db2.gz SAHNZYOGHADAMA-UXHICEINSA-N -1 0 603.855 5.852 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000409161085 1072680411 /nfs/dbraw/zinc/68/04/11/1072680411.db2.gz WDMGHONQZCYVPO-UFKHLRDRSA-N -1 0 699.181 6.345 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)o1 ZINC000409386693 1072684521 /nfs/dbraw/zinc/68/45/21/1072684521.db2.gz RJQUBVLFUTXMMN-SRZZPIQSSA-N -1 0 649.415 5.193 40 0 KKABRM CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n21 ZINC000409159477 1072689088 /nfs/dbraw/zinc/68/90/88/1072689088.db2.gz MPQYBDGFQVVOON-QTTRZTASSA-N -1 0 637.110 5.207 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])cc1C ZINC000409385246 1072693955 /nfs/dbraw/zinc/69/39/55/1072693955.db2.gz GWPCPOHRMDIMBE-FGZHOGPDSA-N -1 0 597.464 5.815 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Cl ZINC000409384263 1072699884 /nfs/dbraw/zinc/69/98/84/1072699884.db2.gz CCAFDWMRIIILRT-WOJBJXKFSA-N -1 0 603.855 5.852 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409381552 1072711826 /nfs/dbraw/zinc/71/18/26/1072711826.db2.gz GKUGIYJWZZQWRN-YSMPRRRNSA-N -1 0 607.084 5.637 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Br)c1 ZINC000409381079 1072715137 /nfs/dbraw/zinc/71/51/37/1072715137.db2.gz ROLPMASAEDZJKK-VQTJNVASSA-N -1 0 648.306 5.961 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(I)cc1 ZINC000409380011 1072719681 /nfs/dbraw/zinc/71/96/81/1072719681.db2.gz FSFMDSVQYXBWJO-WOJBJXKFSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(I)cc1 ZINC000409380008 1072719699 /nfs/dbraw/zinc/71/96/99/1072719699.db2.gz FSFMDSVQYXBWJO-PMACEKPBSA-N -1 0 695.306 5.803 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1 ZINC000409389320 1072732877 /nfs/dbraw/zinc/73/28/77/1072732877.db2.gz XXGOOHSVDJKVRE-WOJBJXKFSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000409388776 1072735634 /nfs/dbraw/zinc/73/56/34/1072735634.db2.gz WYGBYIGDMVAMEG-VQTJNVASSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000409387408 1072743323 /nfs/dbraw/zinc/74/33/23/1072743323.db2.gz QCOJHCOOARQMPO-UXHICEINSA-N -1 0 615.647 5.884 40 0 KKABRM CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c([O-])c(I)c3)C2=O)ccc1Cl ZINC000409170598 1072744207 /nfs/dbraw/zinc/74/42/07/1072744207.db2.gz WPKOLENAJQFYKO-CAOOACKPSA-N -1 0 726.714 5.497 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1C ZINC000409412093 1072789286 /nfs/dbraw/zinc/78/92/86/1072789286.db2.gz RAJDOPQVPJMAGX-NRFANRHFSA-N -1 0 562.091 6.501 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Cl ZINC000409412127 1072789986 /nfs/dbraw/zinc/78/99/86/1072789986.db2.gz RUGRSJJHNCWXCM-UHFFFAOYSA-N -1 0 543.925 6.419 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c1)CCCC2 ZINC000409411453 1072796153 /nfs/dbraw/zinc/79/61/53/1072796153.db2.gz XBRWVDMTPVBGSE-UHFFFAOYSA-N -1 0 519.044 5.428 40 0 KKABRM O=C([O-])c1cc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)ccc1Cl ZINC000409411339 1072797653 /nfs/dbraw/zinc/79/76/53/1072797653.db2.gz GKYGPDZSLMICPV-UHFFFAOYSA-N -1 0 559.829 5.485 40 0 KKABRM O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411077 1072797724 /nfs/dbraw/zinc/79/77/24/1072797724.db2.gz TZEJVUDJBDDJIK-UHFFFAOYSA-N -1 0 521.082 6.933 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c1 ZINC000409410969 1072799629 /nfs/dbraw/zinc/79/96/29/1072799629.db2.gz BOFFVPZFZGLNFS-UHFFFAOYSA-N -1 0 588.082 5.950 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000409410776 1072800745 /nfs/dbraw/zinc/80/07/45/1072800745.db2.gz PSAHQJRCNXSEKX-UHFFFAOYSA-N -1 0 514.047 5.540 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1C ZINC000409410844 1072801334 /nfs/dbraw/zinc/80/13/34/1072801334.db2.gz RBFUGLZCLSFYGZ-UHFFFAOYSA-N -1 0 523.079 7.161 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c1)CCCC2 ZINC000409410890 1072801595 /nfs/dbraw/zinc/80/15/95/1072801595.db2.gz RYAGTIGZBZTIML-UHFFFAOYSA-N -1 0 533.071 5.737 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)cc1C ZINC000409410632 1072801914 /nfs/dbraw/zinc/80/19/14/1072801914.db2.gz YWSOZIZEFVHWCF-UHFFFAOYSA-N -1 0 562.091 5.982 40 0 KKABRM O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409410714 1072802756 /nfs/dbraw/zinc/80/27/56/1072802756.db2.gz ORNMEMMCUPRJEO-UHFFFAOYSA-N -1 0 529.898 6.111 40 0 KKABRM Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000409410513 1072803202 /nfs/dbraw/zinc/80/32/02/1072803202.db2.gz XSALKDYWBQRADC-UHFFFAOYSA-N -1 0 535.647 5.157 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000409410507 1072803286 /nfs/dbraw/zinc/80/32/86/1072803286.db2.gz NOTFLHRKEIKRQU-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000409409939 1072807621 /nfs/dbraw/zinc/80/76/21/1072807621.db2.gz SAFNOYHTLDVDMZ-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000409409320 1072810358 /nfs/dbraw/zinc/81/03/58/1072810358.db2.gz HKCTYKWJDDRKSO-UHFFFAOYSA-N -1 0 523.079 7.161 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409189899 1072873297 /nfs/dbraw/zinc/87/32/97/1072873297.db2.gz KFOGDRZKIJKFMJ-LPYMAVHISA-N -1 0 588.863 7.019 40 0 KKABRM Cc1nnc(SC(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])[nH]1 ZINC000409188141 1072883632 /nfs/dbraw/zinc/88/36/32/1072883632.db2.gz BDYAIOJDSVZRPT-SXGWCWSVSA-N -1 0 619.222 5.119 40 0 KKABRM CC(C)(OC(=O)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000644163803 1072911082 /nfs/dbraw/zinc/91/10/82/1072911082.db2.gz UOOQRZIEHJXWJE-JIXYGXIESA-N -1 0 560.691 6.090 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Cl)c1 ZINC000409212502 1072958948 /nfs/dbraw/zinc/95/89/48/1072958948.db2.gz QQHSDKZBZPTKBD-SRZZPIQSSA-N -1 0 500.359 6.512 40 0 KKABRM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409224676 1072982281 /nfs/dbraw/zinc/98/22/81/1072982281.db2.gz IPXRTYKBOKTRAO-YDZHTSKRSA-N -1 0 657.315 5.583 40 0 KKABRM O=C([O-])c1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)c3ccccc32)c1 ZINC000409224543 1072982940 /nfs/dbraw/zinc/98/29/40/1072982940.db2.gz IEMDXVKOVKLRRQ-ZMOGYAJESA-N -1 0 546.004 5.716 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)cc1 ZINC000409218215 1073013088 /nfs/dbraw/zinc/01/30/88/1073013088.db2.gz ZIPYKIBIEKWYKZ-SRZZPIQSSA-N -1 0 544.810 6.621 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(Cl)c3)C2=O)cc1 ZINC000409237211 1073032939 /nfs/dbraw/zinc/03/29/39/1073032939.db2.gz IHSYCNQAICDXJN-YDZHTSKRSA-N -1 0 552.992 5.301 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 ZINC000409232890 1073058909 /nfs/dbraw/zinc/05/89/09/1073058909.db2.gz STUQRGAIIUVWKH-CVKSISIWSA-N -1 0 556.571 5.931 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409230507 1073069355 /nfs/dbraw/zinc/06/93/55/1073069355.db2.gz DZEVLHBWBYUXSJ-YDZHTSKRSA-N -1 0 565.420 5.526 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409240681 1073105752 /nfs/dbraw/zinc/10/57/52/1073105752.db2.gz QYBYHDPVGLVYMG-SSDVNMTOSA-N -1 0 615.433 5.549 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409240420 1073107836 /nfs/dbraw/zinc/10/78/36/1073107836.db2.gz KQTFXXUELZTFBO-ZVHZXABRSA-N -1 0 688.496 5.651 40 0 KKABRM CCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409237838 1073124420 /nfs/dbraw/zinc/12/44/20/1073124420.db2.gz JCGKNSKXJLUVGD-LICLKQGHSA-N -1 0 649.244 5.619 40 0 KKABRM O=C([O-])c1cccc(Cn2cc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000409250110 1073138073 /nfs/dbraw/zinc/13/80/73/1073138073.db2.gz MJIVAAJCEWVLDN-ZMOGYAJESA-N -1 0 502.979 6.278 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2)c1 ZINC000409249996 1073139080 /nfs/dbraw/zinc/13/90/80/1073139080.db2.gz VQWHOGATBSTWSZ-LPYMAVHISA-N -1 0 522.966 5.292 40 0 KKABRM Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc3)nc(N)n2)C(F)(F)F)n1 ZINC001560406139 1073194835 /nfs/dbraw/zinc/19/48/35/1073194835.db2.gz AJKIQLFPDKCRLG-QFIPXVFZSA-N -1 0 646.046 5.915 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Br)cc2Cl)cc1 ZINC000011691938 1073202992 /nfs/dbraw/zinc/20/29/92/1073202992.db2.gz MZOOEPRTDHFULZ-UHFFFAOYSA-N -1 0 503.809 5.899 40 0 KKABRM Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O ZINC000409272628 1073254968 /nfs/dbraw/zinc/25/49/68/1073254968.db2.gz RCESVRYTFRXWDM-GIDUJCDVSA-N -1 0 654.651 5.238 40 0 KKABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)o2)cc1 ZINC000225536517 193969770 /nfs/dbraw/zinc/96/97/70/193969770.db2.gz DFMGQCPRMCZZRA-CLJLJLNGSA-N -1 0 512.591 5.041 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)[C@H]1O ZINC000035570661 291904268 /nfs/dbraw/zinc/90/42/68/291904268.db2.gz SLLMHUNWRZOHCM-HGMNIKJWSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000118913945 291906169 /nfs/dbraw/zinc/90/61/69/291906169.db2.gz QZUORFHTBYGMJJ-DELLRGABSA-N -1 0 534.690 5.161 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@@H]([C@@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000118913943 291906179 /nfs/dbraw/zinc/90/61/79/291906179.db2.gz QZUORFHTBYGMJJ-DJPFDHLZSA-N -1 0 534.690 5.161 40 0 biogenic,in-vitro KKABRM COc1cccc2c(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])c(-c3ccccc3)[nH]c21 ZINC000408634342 195480221 /nfs/dbraw/zinc/48/02/21/195480221.db2.gz UODOZCQAHLXWRF-HMAPJEAMSA-N -1 0 533.993 6.773 40 0 KKABRM CCn1c(S/C(=C\c2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634380 195480236 /nfs/dbraw/zinc/48/02/36/195480236.db2.gz QLVCNKIERMXUNA-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635292 195484207 /nfs/dbraw/zinc/48/42/07/195484207.db2.gz ZXWPDHIBTNWXCV-ZRGSRPPYSA-N -1 0 616.523 7.094 40 0 KKABRM [O-]c1c(Br)cc(Cl)cc1C(c1cc(Cl)cc(Br)c1O)C(Cl)(Cl)Cl ZINC000001688199 551689373 /nfs/dbraw/zinc/68/93/73/551689373.db2.gz FCWMYJCEDIULDO-UHFFFAOYSA-N -1 0 544.281 7.432 40 0 KKABRM O=C([O-])c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2 ZINC000001719583 551690609 /nfs/dbraw/zinc/69/06/09/551690609.db2.gz GZDLWFSZTBRVDP-UHFFFAOYSA-N -1 0 543.233 8.489 40 0 KKABRM Cc1cc(C)c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])c(C)c1 ZINC000001739113 551691254 /nfs/dbraw/zinc/69/12/54/551691254.db2.gz CXDJEDRDSSEMQW-UHFFFAOYSA-N -1 0 598.911 6.612 40 0 KKABRM CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C(=O)[O-])cc2)c(Br)cc1OC(C)C ZINC000002798779 552193375 /nfs/dbraw/zinc/19/33/75/552193375.db2.gz CEONVCSJMJXEMN-DEOSSOPVSA-N -1 0 525.399 6.104 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc(O)c1 ZINC000003328164 552357911 /nfs/dbraw/zinc/35/79/11/552357911.db2.gz FXFPVYZOXWYYQF-UHFFFAOYSA-N -1 0 515.389 5.041 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccccc1CC ZINC000003328458 552358266 /nfs/dbraw/zinc/35/82/66/552358266.db2.gz BOTFGJLNMPDFMH-UHFFFAOYSA-N -1 0 527.444 5.898 40 0 KKABRM O=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)s2)nc2ccc(Br)cc21 ZINC000003434844 552386361 /nfs/dbraw/zinc/38/63/61/552386361.db2.gz YURAJXKMCWYSPM-UHFFFAOYSA-N -1 0 512.734 7.763 40 0 KKABRM CCNC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(C=O)c(OC)nc2-c2ccccc2)cc1 ZINC000003927311 552422544 /nfs/dbraw/zinc/42/25/44/552422544.db2.gz QTOZBSNPDCWHPV-UHFFFAOYSA-N -1 0 580.732 5.354 40 0 in-vitro KKABRM O=C(CCCCCCCCCCCC[C@@H]1C=CCC1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000004522233 552462633 /nfs/dbraw/zinc/46/26/33/552462633.db2.gz BOEBNOMLPFTERD-RUZDIDTESA-N -1 0 511.732 7.468 40 0 KKABRM COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OC(=O)CCC(=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000004534223 552463893 /nfs/dbraw/zinc/46/38/93/552463893.db2.gz GJWDGMQWTLYOCO-GABYNLOESA-N -1 0 733.774 5.586 40 0 KKABRM Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005179475 552494239 /nfs/dbraw/zinc/49/42/39/552494239.db2.gz IELOKBJPULMYRW-IKTKBOKFSA-N -1 0 530.790 8.905 40 0 endogenous,in-man KKABRM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nc2c1 ZINC000006093743 552534276 /nfs/dbraw/zinc/53/42/76/552534276.db2.gz CRNKKSTULLQFNE-WGDIFIGCSA-N -1 0 529.684 5.157 40 0 KKABRM COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)cc1 ZINC000008396845 552995835 /nfs/dbraw/zinc/99/58/35/552995835.db2.gz PSBNZVSXEQSCDE-MXIXXERJSA-N -1 0 661.710 6.591 40 0 KKABRM CCOc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(C)cc5)c(=O)c2=4)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000008454378 553068604 /nfs/dbraw/zinc/06/86/04/553068604.db2.gz IMYKOXVWBFZGFF-JZIUKVNHSA-N -1 0 646.748 5.909 40 0 KKABRM C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]12C(=O)[O-] ZINC000008614672 553102153 /nfs/dbraw/zinc/10/21/53/553102153.db2.gz KCLIRHUTOPOHKJ-SEGVFGERSA-N -1 0 552.796 7.930 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)cc1C ZINC000010112064 553328602 /nfs/dbraw/zinc/32/86/02/553328602.db2.gz MLMYEAJNYXPPJO-UHFFFAOYSA-N -1 0 507.052 5.560 40 0 KKABRM COC(=O)c1ccc(C(=O)[O-])c(NC(=O)c2sc3nc(-c4cccs4)c4c(c3c2N)CCCC4)c1 ZINC000012249714 553355435 /nfs/dbraw/zinc/35/54/35/553355435.db2.gz FHQYSIUJAGNXOH-UHFFFAOYSA-N -1 0 507.593 5.223 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(F)cc3)[C@@H]2C)cc1OC ZINC000012417198 553365287 /nfs/dbraw/zinc/36/52/87/553365287.db2.gz PJAXBCKYIMSSHF-RSOXZXONSA-N -1 0 500.364 6.238 40 0 KKABRM O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S[C@@H](C(=O)N2CCc3ccccc32)c2ccccc2)cc1 ZINC000013578775 553475416 /nfs/dbraw/zinc/47/54/16/553475416.db2.gz LKABRZCUOUXZHU-OHSXHVKISA-N -1 0 512.631 5.715 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1 ZINC000014154792 553504605 /nfs/dbraw/zinc/50/46/05/553504605.db2.gz OHHVOEJVUZKYGM-UHFFFAOYSA-N -1 0 514.047 5.540 40 0 KKABRM CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000017136306 553588647 /nfs/dbraw/zinc/58/86/47/553588647.db2.gz FHAUWIJVDDKEAI-DVKRWUGUSA-N -1 0 511.640 5.845 40 0 KKABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CC34C[C@H]5C[C@H](CC(Br)(C5)C3)C4)cc2)c1C ZINC000018164472 553606878 /nfs/dbraw/zinc/60/68/78/553606878.db2.gz NFHMPADXJWILLA-WDXRGRCHSA-N -1 0 522.465 5.155 40 0 KKABRM C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)/C(=N/NC(N)=S)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)[O-] ZINC000071404293 553636039 /nfs/dbraw/zinc/63/60/39/553636039.db2.gz GNMBGIPFQQWAMF-PILNEPTISA-N -1 0 527.819 7.228 40 0 biogenic,in-vitro KKABRM Cc1ccc(C(NC(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000071788108 553637694 /nfs/dbraw/zinc/63/76/94/553637694.db2.gz IIZBWIYTHRCCFO-PGUFJCEWSA-N -1 0 610.710 6.785 40 0 KKABRM CC(C)(OC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000071788136 553637747 /nfs/dbraw/zinc/63/77/47/553637747.db2.gz XNVLFKGBPWDJCQ-BAJPBUPVSA-N -1 0 546.664 5.700 40 0 KKABRM C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4C[C@@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000072131351 553642818 /nfs/dbraw/zinc/64/28/18/553642818.db2.gz YYKUTNCMDLVKED-QOSXDQPPSA-N -1 0 686.846 8.159 40 0 in-vitro KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000020450568 553651003 /nfs/dbraw/zinc/65/10/03/553651003.db2.gz OBGVNWLGSJGVRN-UHFFFAOYSA-N -1 0 526.658 6.577 40 0 KKABRM COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000020462248 553656131 /nfs/dbraw/zinc/65/61/31/553656131.db2.gz HTRIZWGXRUWICE-DEOSSOPVSA-N -1 0 501.048 5.975 40 0 KKABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020487096 553659107 /nfs/dbraw/zinc/65/91/07/553659107.db2.gz NJQUABWWLNSLPM-AREMUKBSSA-N -1 0 520.607 5.454 40 0 KKABRM Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c2ccccc2)cc1 ZINC000020493661 553666351 /nfs/dbraw/zinc/66/63/51/553666351.db2.gz GTQOJQMQQZSAPK-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c2ccccc2)cc1 ZINC000020104471 553688502 /nfs/dbraw/zinc/68/85/02/553688502.db2.gz BFZJPXINHIPPMF-MHZLTWQESA-N -1 0 505.039 6.277 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020106684 553690057 /nfs/dbraw/zinc/69/00/57/553690057.db2.gz WFWZIJBIQGYRSO-HHHXNRCGSA-N -1 0 505.039 6.277 40 0 KKABRM COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000020110271 553693292 /nfs/dbraw/zinc/69/32/92/553693292.db2.gz XRWCYQSXRGIQJC-RUZDIDTESA-N -1 0 515.075 6.283 40 0 KKABRM Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc2)cc1 ZINC000020112696 553694813 /nfs/dbraw/zinc/69/48/13/553694813.db2.gz MGLDOUVJXAPZSE-UHFFFAOYSA-N -1 0 504.637 5.439 40 0 KKABRM O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)ccc21 ZINC000020766981 553697550 /nfs/dbraw/zinc/69/75/50/553697550.db2.gz RTAVMQMPCAJNHE-UHFFFAOYSA-N -1 0 502.567 6.012 40 0 KKABRM Cc1ccc2cc([C@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)[O-])c(Cl)nc2c1 ZINC000095532174 553702803 /nfs/dbraw/zinc/70/28/03/553702803.db2.gz BLYYIIKDENEXOX-HXUWFJFHSA-N -1 0 500.780 5.502 40 0 KKABRM Cc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)[O-])c(Cl)nc12 ZINC000095532157 553702822 /nfs/dbraw/zinc/70/28/22/553702822.db2.gz HJXWTUKELSVHSR-IBGZPJMESA-N -1 0 500.780 5.502 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)n1 ZINC000022531772 553745504 /nfs/dbraw/zinc/74/55/04/553745504.db2.gz BHVKEKNMTKAYOQ-UHFFFAOYSA-N -1 0 504.637 5.439 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000097942962 553768277 /nfs/dbraw/zinc/76/82/77/553768277.db2.gz UVXIQWFUBNQTCG-LEQVUBRHSA-N -1 0 528.374 5.001 40 0 KKABRM Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc32)c(C(=O)N2CCC3(CCCC3)CC2)c1 ZINC000001544617 561677204 /nfs/dbraw/zinc/67/72/04/561677204.db2.gz MFOOVZCXWVAWOV-RUZDIDTESA-N -1 0 526.677 6.840 40 0 in-man KKABRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1 ZINC000097949916 553803480 /nfs/dbraw/zinc/80/34/80/553803480.db2.gz MNQBPRHHZPXCKZ-ZDCRTTOTSA-N -1 0 817.793 5.290 40 0 in-vitro KKABRM C[C@@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)C1=C([O-])c1ccccc1 ZINC000097956991 553843629 /nfs/dbraw/zinc/84/36/29/553843629.db2.gz IQGSLXAQJQRQTL-GBSMKCJWSA-N -1 0 542.223 6.232 40 0 KKABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1OC ZINC000030870981 553860175 /nfs/dbraw/zinc/86/01/75/553860175.db2.gz OIJNMTVAZPGTRH-QGZVFWFLSA-N -1 0 503.020 5.266 40 0 KKABRM CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116455 553864951 /nfs/dbraw/zinc/86/49/51/553864951.db2.gz NWLJOFRBVDLOOL-JTQLQIEISA-N -1 0 502.228 5.221 40 0 KKABRM CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116454 553864983 /nfs/dbraw/zinc/86/49/83/553864983.db2.gz NWLJOFRBVDLOOL-SNVBAGLBSA-N -1 0 502.228 5.221 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1Cl ZINC000032116410 553865000 /nfs/dbraw/zinc/86/50/00/553865000.db2.gz OKVCCSVZQNFRDK-UHFFFAOYSA-N -1 0 508.619 5.096 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000032116608 553865034 /nfs/dbraw/zinc/86/50/34/553865034.db2.gz XBRXDANMTUEJGN-UHFFFAOYSA-N -1 0 512.385 5.488 40 0 KKABRM CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000032116411 553865062 /nfs/dbraw/zinc/86/50/62/553865062.db2.gz OQMYMFBLWFENGJ-UHFFFAOYSA-N -1 0 510.413 6.213 40 0 KKABRM Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116798 553865324 /nfs/dbraw/zinc/86/53/24/553865324.db2.gz FWYUZUPYZQJRKC-UHFFFAOYSA-N -1 0 516.255 5.241 40 0 KKABRM O=C1N[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000034696077 553990925 /nfs/dbraw/zinc/99/09/25/553990925.db2.gz FOUTVWKATLFSRS-BXWFABGCSA-N -1 0 504.408 5.131 40 0 KKABRM COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986444 554024285 /nfs/dbraw/zinc/02/42/85/554024285.db2.gz FFPOFFWKSHSDKU-MZKRTTBSSA-N -1 0 540.947 5.093 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@H]1O ZINC000035570657 554061496 /nfs/dbraw/zinc/06/14/96/554061496.db2.gz SLLMHUNWRZOHCM-XUXGWDISSA-N -1 0 514.747 6.775 40 0 biogenic,in-vitro KKABRM CCOC(=O)c1c2c(sc1NC(=S)N1CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C[C@@H]1C)CCCC2 ZINC000098008256 554067008 /nfs/dbraw/zinc/06/70/08/554067008.db2.gz FSIVELVPXYMASN-INIZCTEOSA-N -1 0 642.775 5.207 40 0 KKABRM COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@H]1C ZINC000098008263 554067206 /nfs/dbraw/zinc/06/72/06/554067206.db2.gz VKPMDKGPVNWADC-GOSISDBHSA-N -1 0 664.781 5.913 40 0 KKABRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 ZINC000098048841 554162168 /nfs/dbraw/zinc/16/21/68/554162168.db2.gz ZRUDCFNMWQJWKD-JNYDDLKDSA-N -1 0 601.658 6.574 40 0 KKABRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000100060274 554197887 /nfs/dbraw/zinc/19/78/87/554197887.db2.gz RZHJGXXCTIXCRI-PNFZOMPVSA-N -1 0 618.855 8.032 40 0 KKABRM CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100308917 554297837 /nfs/dbraw/zinc/29/78/37/554297837.db2.gz RULARHGDKXUBPN-LFYBBSHMSA-N -1 0 536.451 6.613 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc2ccccc21 ZINC000100308874 554297897 /nfs/dbraw/zinc/29/78/97/554297897.db2.gz LYDWAYOJPYFATG-UHFFFAOYSA-N -1 0 518.392 6.243 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc2ccccc2c1 ZINC000100309802 554299429 /nfs/dbraw/zinc/29/94/29/554299429.db2.gz KSVNTBNFXPNSQG-UHFFFAOYSA-N -1 0 518.392 6.243 40 0 KKABRM COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309978 554299629 /nfs/dbraw/zinc/29/96/29/554299629.db2.gz FOVKYAGBGNLQII-YCRREMRBSA-N -1 0 544.199 6.386 40 0 KKABRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cc(Br)ccc1Cl ZINC000100310999 554300668 /nfs/dbraw/zinc/30/06/68/554300668.db2.gz MSRDQADNWISKAI-UHFFFAOYSA-N -1 0 543.462 5.460 40 0 KKABRM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c(Cl)c1 ZINC000044902922 554309351 /nfs/dbraw/zinc/30/93/51/554309351.db2.gz XFERYEYLMSLCOQ-UHFFFAOYSA-N -1 0 521.422 5.840 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000100338834 554323310 /nfs/dbraw/zinc/32/33/10/554323310.db2.gz CVDCIYCUPKBGFH-NSCUHMNNSA-N -1 0 555.075 5.759 40 0 KKABRM COc1ccc(OC(=O)N(CC(=O)[O-])Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1 ZINC000049650290 554324455 /nfs/dbraw/zinc/32/44/55/554324455.db2.gz IRLWJILLXJGJTD-UHFFFAOYSA-N -1 0 516.550 5.366 40 0 investigational KKABRM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100361160 554344795 /nfs/dbraw/zinc/34/47/95/554344795.db2.gz SUJUHGSWHZTSEU-QCDSWUKFSA-N -1 0 602.675 7.326 40 0 KKABRM COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H]1c2ccccc2CCc2cc(OCC(=O)[O-])ccc21 ZINC000055161960 554350196 /nfs/dbraw/zinc/35/01/96/554350196.db2.gz IBNZZKCTCLOTQP-SSEXGKCCSA-N -1 0 505.570 6.176 40 0 KKABRM CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1 ZINC000058649359 554364889 /nfs/dbraw/zinc/36/48/89/554364889.db2.gz QYOIIAUGMZLCEO-JGCGQSQUSA-N -1 0 588.213 8.563 40 0 in-vitro KKABRM COc1ccc([C@@H](Nc2ccc3ccccc3c2)C(C(=O)C(F)(F)F)=C([O-])c2cccs2)cc1OC ZINC000100538450 554412457 /nfs/dbraw/zinc/41/24/57/554412457.db2.gz XHSRUUGDQQFLQR-DNQXCXABSA-N -1 0 513.537 6.702 40 0 KKABRM CCCCCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1)C(=O)OCCCCCC ZINC000059664035 554421804 /nfs/dbraw/zinc/42/18/04/554421804.db2.gz RNFYLVKXCBLGDC-DEDYPNTBSA-N -1 0 538.637 6.480 40 0 KKABRM O=C([O-])c1cc(NC(=O)c2cc(Br)cc(Br)c2I)c(Cl)cc1Cl ZINC000059825589 554431959 /nfs/dbraw/zinc/43/19/59/554431959.db2.gz MQIQZWYGHLCAHI-UHFFFAOYSA-N -1 0 593.824 6.074 40 0 KKABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(Cl)cc1Cl ZINC000059825711 554432151 /nfs/dbraw/zinc/43/21/51/554432151.db2.gz WJEXZAULRUDYMV-UHFFFAOYSA-N -1 0 529.570 5.076 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000059882425 554458535 /nfs/dbraw/zinc/45/85/35/554458535.db2.gz IUSJYIPHTAWOBB-UHFFFAOYSA-N -1 0 600.118 5.292 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059887236 554468400 /nfs/dbraw/zinc/46/84/00/554468400.db2.gz DMMZUKZJAMAOOY-UHFFFAOYSA-N -1 0 628.172 5.909 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059889011 554472111 /nfs/dbraw/zinc/47/21/11/554472111.db2.gz BFUXVYICRCWXMQ-UHFFFAOYSA-N -1 0 593.727 5.255 40 0 KKABRM CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1)c1cccc(Cl)c1Cl ZINC000059924802 554476218 /nfs/dbraw/zinc/47/62/18/554476218.db2.gz PGUSFKNZSTWGST-UHFFFAOYSA-N -1 0 605.525 5.408 40 0 KKABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2)n1 ZINC000060028892 554496649 /nfs/dbraw/zinc/49/66/49/554496649.db2.gz QTXYLJQGEGRNEB-UHFFFAOYSA-N -1 0 539.082 6.092 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCc5ccccc54)cc3)cc2)c1 ZINC000060061007 554501708 /nfs/dbraw/zinc/50/17/08/554501708.db2.gz ITRCJXDUQLEHSX-UHFFFAOYSA-N -1 0 557.672 5.710 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100879331 554506454 /nfs/dbraw/zinc/50/64/54/554506454.db2.gz DEVCLEDZRCURHX-IWIPYMOSSA-N -1 0 567.019 5.691 40 0 KKABRM COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@H]1CC(=O)[O-])=NCC2 ZINC000067878812 554534575 /nfs/dbraw/zinc/53/45/75/554534575.db2.gz ARUZXVNPMNRZCH-WMZOPIPTSA-N -1 0 533.547 5.103 40 0 biogenic,in-vitro KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(Cl)cc3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988486 554549125 /nfs/dbraw/zinc/54/91/25/554549125.db2.gz VLZLDSKMBVNZLV-UHFFFAOYSA-N -1 0 521.978 6.176 40 0 KKABRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998657 554551510 /nfs/dbraw/zinc/55/15/10/554551510.db2.gz HASRIPWUGSAWNO-USIGKAAMSA-N -1 0 595.663 5.523 40 0 KKABRM CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000101011550 554558010 /nfs/dbraw/zinc/55/80/10/554558010.db2.gz JJIVFSHRXATBLN-JOCHJYFZSA-N -1 0 545.459 5.940 40 0 KKABRM CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000101011549 554558083 /nfs/dbraw/zinc/55/80/83/554558083.db2.gz JJIVFSHRXATBLN-QFIPXVFZSA-N -1 0 545.459 5.940 40 0 KKABRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1 ZINC000101453311 554776081 /nfs/dbraw/zinc/77/60/81/554776081.db2.gz BQEUSGAIAWNDJT-QARYAGPDSA-N -1 0 577.058 5.107 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000101936001 554852059 /nfs/dbraw/zinc/85/20/59/554852059.db2.gz WVZQMOXEYVHSPM-FWESEHMYSA-N -1 0 625.102 5.856 40 0 KKABRM CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)[O-])C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O ZINC000102808666 555073739 /nfs/dbraw/zinc/07/37/39/555073739.db2.gz RAPPKYAGWMUEGB-QLVDKFRVSA-N -1 0 604.828 8.327 40 0 KKABRM O=C(Nc1ccc(Cl)cc1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102936220 555163985 /nfs/dbraw/zinc/16/39/85/555163985.db2.gz BHOBKTKWZATDJW-NAKRPHOHSA-N -1 0 509.945 5.925 40 0 KKABRM O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(=C([O-])c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102939485 555168078 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ZINC000263603235 572129385 /nfs/dbraw/zinc/12/93/85/572129385.db2.gz NGYYYQSYTAPXRX-TXQOMXLRSA-N -1 0 820.933 6.118 40 0 KKABRM Cc1cc(C)c2c(c1)[C@@H]([C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000265540661 572133062 /nfs/dbraw/zinc/13/30/62/572133062.db2.gz MSVPKXTXGBHUFI-YSDDDFLKSA-N -1 0 637.669 7.466 40 0 KKABRM CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\C(=O)[O-] ZINC000299888795 572142054 /nfs/dbraw/zinc/14/20/54/572142054.db2.gz YACHGFWEQXFSBS-KZHCSFQZSA-N -1 0 540.741 6.785 40 0 KKABRM C[C@@H]1OC(C)(C)N(C(=O)[C@@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-] ZINC000307761612 572145541 /nfs/dbraw/zinc/14/55/41/572145541.db2.gz JQTGZPUCAULNOC-IMIQAEQASA-N -1 0 751.880 7.219 40 0 KKABRM CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056674 572150819 /nfs/dbraw/zinc/15/08/19/572150819.db2.gz VTFFHBBVQVWSDC-GOSISDBHSA-N -1 0 517.335 6.227 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000408544376 572215278 /nfs/dbraw/zinc/21/52/78/572215278.db2.gz HLUCUZAPSPOSKZ-UHFFFAOYSA-N -1 0 664.589 5.954 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)c1 ZINC000408544575 572216032 /nfs/dbraw/zinc/21/60/32/572216032.db2.gz HULIDNLLSUQOFJ-UHFFFAOYSA-N -1 0 562.113 5.185 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)cc1C ZINC000408545159 572217788 /nfs/dbraw/zinc/21/77/88/572217788.db2.gz PZWPSQMAJHNRTD-UHFFFAOYSA-N -1 0 570.092 5.811 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c1C ZINC000408545725 572220553 /nfs/dbraw/zinc/22/05/53/572220553.db2.gz NGFFZLLSKZKCCY-UHFFFAOYSA-N -1 0 540.085 6.072 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Cl ZINC000408546141 572222215 /nfs/dbraw/zinc/22/22/15/572222215.db2.gz QYRMSIMDRAVDJO-UHFFFAOYSA-N -1 0 507.011 6.281 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000408546125 572222219 /nfs/dbraw/zinc/22/22/19/572222219.db2.gz CJBFSKVTZOWTTR-UHFFFAOYSA-N -1 0 565.673 5.166 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)cc1 ZINC000408546518 572223117 /nfs/dbraw/zinc/22/31/17/572223117.db2.gz TXTMWUVRIXELPK-UHFFFAOYSA-N -1 0 514.228 6.117 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)cc1 ZINC000408546551 572223194 /nfs/dbraw/zinc/22/31/94/572223194.db2.gz FFDSMNYLHYUMFQ-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408547215 572224550 /nfs/dbraw/zinc/22/45/50/572224550.db2.gz XBTGFFOBUKMGJN-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Cl ZINC000408547230 572224696 /nfs/dbraw/zinc/22/46/96/572224696.db2.gz XDSFMEDATSPSMD-UHFFFAOYSA-N -1 0 562.113 5.266 40 0 KKABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccccc3)cc2)c(OC)c1 ZINC000408547661 572226396 /nfs/dbraw/zinc/22/63/96/572226396.db2.gz KTLDCUNMLWYEAY-UHFFFAOYSA-N -1 0 673.769 6.131 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c1 ZINC000408547945 572227768 /nfs/dbraw/zinc/22/77/68/572227768.db2.gz OUKXVRMZLMRUNW-UHFFFAOYSA-N -1 0 541.497 6.213 40 0 KKABRM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000408548755 572229986 /nfs/dbraw/zinc/22/99/86/572229986.db2.gz UOHOCQFOWYNEOS-SFHVURJKSA-N -1 0 514.047 5.538 40 0 KKABRM O=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408549299 572231260 /nfs/dbraw/zinc/23/12/60/572231260.db2.gz XAXPWZZBGWURNL-UHFFFAOYSA-N -1 0 513.443 5.597 40 0 KKABRM O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2Br)cc1 ZINC000408551585 572236479 /nfs/dbraw/zinc/23/64/79/572236479.db2.gz OCDWHBLUWYARQG-YBFXNURJSA-N -1 0 624.307 5.148 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408554052 572241407 /nfs/dbraw/zinc/24/14/07/572241407.db2.gz BGRVGMQFOMJBLH-UHFFFAOYSA-N -1 0 543.428 6.847 40 0 KKABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccccc1C ZINC000408555964 572243511 /nfs/dbraw/zinc/24/35/11/572243511.db2.gz BMHQLJZHJAELMZ-UHFFFAOYSA-N -1 0 523.010 6.502 40 0 KKABRM COc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(C)cc1 ZINC000408564499 572250661 /nfs/dbraw/zinc/25/06/61/572250661.db2.gz DGCLYASZFPRVFS-UHFFFAOYSA-N -1 0 566.654 5.964 40 0 KKABRM CC(=O)N(Cc1cc(Br)ccc1OCc1ccccc1F)c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408566828 572254041 /nfs/dbraw/zinc/25/40/41/572254041.db2.gz PDVIZNUQNDGXSK-UHFFFAOYSA-N -1 0 557.416 5.255 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)[O-] ZINC000248257597 572257322 /nfs/dbraw/zinc/25/73/22/572257322.db2.gz LJDGHYJOZMDVTJ-MCPNOBIPSA-N -1 0 774.954 8.773 40 0 KKABRM CC[C@](CCCCOC(=O)[C@H](C)c1ccc(C(=O)c2ccccc2)s1)(OC(=O)CCCCCOC(=O)[C@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)[O-] ZINC000248257592 572257353 /nfs/dbraw/zinc/25/73/53/572257353.db2.gz LJDGHYJOZMDVTJ-FEFSQBPKSA-N -1 0 774.954 8.773 40 0 KKABRM CC[C@](CCCCOC(=O)Cc1cccc(C(=O)c2ccccc2)c1)(OC(=O)CCCCCOC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248266521 572257614 /nfs/dbraw/zinc/25/76/14/572257614.db2.gz OJESWVVWFXLXAA-VTHZGGHBSA-N -1 0 748.869 8.089 40 0 KKABRM CC[C@](CCCCOC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)cc1)(OC(=O)CCCCCOC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000248270953 572257615 /nfs/dbraw/zinc/25/76/15/572257615.db2.gz PZXLLUGJHKEETH-YQTVYILSSA-N -1 0 762.896 8.650 40 0 KKABRM Cc1ccc(NC(=O)COc2ccc(CNc3cccc(C(=O)[O-])c3)cc2Br)cc1Cl ZINC000408603835 572273851 /nfs/dbraw/zinc/27/38/51/572273851.db2.gz DAHGERZFGLBXER-UHFFFAOYSA-N -1 0 503.780 5.739 40 0 KKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1cccc(F)c1 ZINC000408610217 572275971 /nfs/dbraw/zinc/27/59/71/572275971.db2.gz OIKWZIZEJCZSJO-UHFFFAOYSA-N -1 0 507.299 5.328 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccccc1Cl ZINC000408611080 572276404 /nfs/dbraw/zinc/27/64/04/572276404.db2.gz QCOAJTMPASFFQO-UHFFFAOYSA-N -1 0 537.781 6.233 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 ZINC000408614137 572277783 /nfs/dbraw/zinc/27/77/83/572277783.db2.gz YUQCHPIOLZZYRN-UHFFFAOYSA-N -1 0 513.388 5.484 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)c1 ZINC000408614522 572277877 /nfs/dbraw/zinc/27/78/77/572277877.db2.gz DFBDDPUYDPOTDG-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1OC ZINC000408614787 572278010 /nfs/dbraw/zinc/27/80/10/572278010.db2.gz IAEBJQMYYGXGMP-UHFFFAOYSA-N -1 0 594.089 5.383 40 0 KKABRM COC(=O)c1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c1)CCC2 ZINC000408622248 572282023 /nfs/dbraw/zinc/28/20/23/572282023.db2.gz VHCHNUFWIIHPEA-UHFFFAOYSA-N -1 0 505.017 5.038 40 0 KKABRM CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)ccc21 ZINC000408623130 572282496 /nfs/dbraw/zinc/28/24/96/572282496.db2.gz DCFLEOFWGIAQLR-UHFFFAOYSA-N -1 0 532.065 7.138 40 0 KKABRM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408627273 572284269 /nfs/dbraw/zinc/28/42/69/572284269.db2.gz YYRANXDCGZPXGU-UHFFFAOYSA-N -1 0 503.329 6.374 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)cc1C ZINC000408629380 572284825 /nfs/dbraw/zinc/28/48/25/572284825.db2.gz ACFXPXCFODPFCI-UHFFFAOYSA-N -1 0 549.052 5.335 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000408630246 572285871 /nfs/dbraw/zinc/28/58/71/572285871.db2.gz QEEKAYUDGWTRKE-UHFFFAOYSA-N -1 0 504.995 5.933 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)c(C)c1 ZINC000408630345 572285982 /nfs/dbraw/zinc/28/59/82/572285982.db2.gz SCZDRDDLKVZSLL-UHFFFAOYSA-N -1 0 540.085 6.026 40 0 KKABRM CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408630558 572286267 /nfs/dbraw/zinc/28/62/67/572286267.db2.gz BSLKBVIUBRMSHP-IUXPMGMMSA-N -1 0 529.243 6.233 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])n[nH]1 ZINC000408630552 572286350 /nfs/dbraw/zinc/28/63/50/572286350.db2.gz BOOJGOGLKLJJMO-YSMPRRRNSA-N -1 0 544.032 7.084 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])o1 ZINC000408630816 572286553 /nfs/dbraw/zinc/28/65/53/572286553.db2.gz BHXLXZGJCIQYEP-YVNNLAQVSA-N -1 0 563.846 7.502 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccccc4F)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408630991 572286804 /nfs/dbraw/zinc/28/68/04/572286804.db2.gz BLKAKRHTZCFVSA-MYKKPKGFSA-N -1 0 537.569 5.433 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(OC)c2O)C(=O)[O-])o1 ZINC000408631101 572286952 /nfs/dbraw/zinc/28/69/52/572286952.db2.gz BYHKXWRXALNRAN-UUASQNMZSA-N -1 0 513.753 5.093 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)[O-])o1 ZINC000408631185 572287145 /nfs/dbraw/zinc/28/71/45/572287145.db2.gz CNOBMJXWCDROEH-UNOMPAQXSA-N -1 0 532.803 6.170 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631195 572287153 /nfs/dbraw/zinc/28/71/53/572287153.db2.gz FXBGIKNTVISDST-ZMFRSBBQSA-N -1 0 566.079 6.864 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631274 572287252 /nfs/dbraw/zinc/28/72/52/572287252.db2.gz CWKFTMYZDAZHPM-NTFVMDSBSA-N -1 0 623.562 7.818 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631501 572287598 /nfs/dbraw/zinc/28/75/98/572287598.db2.gz JRQPCQPNFJXBAU-DICXZTSXSA-N -1 0 574.058 7.092 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408631739 572287910 /nfs/dbraw/zinc/28/79/10/572287910.db2.gz BJRPGYBFEASHPZ-XKZIYDEJSA-N -1 0 572.868 6.693 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])n[nH]1 ZINC000408631663 572287917 /nfs/dbraw/zinc/28/79/17/572287917.db2.gz LCTGWYJCYPWAKK-VXLYETTFSA-N -1 0 611.699 7.137 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)ccc3OCc3ccc(C)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408631756 572287995 /nfs/dbraw/zinc/28/79/95/572287995.db2.gz GESBMKOIPMAXSB-CFRMEGHHSA-N -1 0 582.476 6.357 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631929 572288132 /nfs/dbraw/zinc/28/81/32/572288132.db2.gz HGORLTXYKCIFBU-MYYYXRDXSA-N -1 0 552.052 6.432 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(Br)c2OC)C(=O)[O-])n[nH]1 ZINC000408631893 572288160 /nfs/dbraw/zinc/28/81/60/572288160.db2.gz MWOWGILXPZFHLU-UUASQNMZSA-N -1 0 575.666 5.885 40 0 KKABRM Cc1nnc(S/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(I)c2)C(=O)[O-])o1 ZINC000408632098 572288303 /nfs/dbraw/zinc/28/83/03/572288303.db2.gz VAXUODSHGVOLIF-PXNMLYILSA-N -1 0 654.651 6.037 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632015 572288305 /nfs/dbraw/zinc/28/83/05/572288305.db2.gz CPDOGIPCYPRUMV-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)C(=O)[O-])o1 ZINC000408632147 572288478 /nfs/dbraw/zinc/28/84/78/572288478.db2.gz NVAQWFPSHMQMRQ-XHPQRKPJSA-N -1 0 507.615 7.283 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632379 572288685 /nfs/dbraw/zinc/28/86/85/572288685.db2.gz FHEGQAQXXCHDBQ-VEILYXNESA-N -1 0 572.086 7.577 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408632319 572288687 /nfs/dbraw/zinc/28/86/87/572288687.db2.gz DGOYGLKOYROWMZ-JJFYIABZSA-N -1 0 562.862 7.237 40 0 KKABRM O=C([O-])C(=Cc1ccc(-c2ccc(Br)cc2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632405 572288753 /nfs/dbraw/zinc/28/87/53/572288753.db2.gz FPDMAKWMINCSLO-WQRHYEAKSA-N -1 0 502.777 6.365 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632491 572288858 /nfs/dbraw/zinc/28/88/58/572288858.db2.gz QNCFARYHQBJWPA-FMCGGJTJSA-N -1 0 558.443 6.593 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408632523 572288862 /nfs/dbraw/zinc/28/88/62/572288862.db2.gz JKQNQRONHAFTDT-ROTLSHHCSA-N -1 0 569.035 6.603 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632512 572288906 /nfs/dbraw/zinc/28/89/06/572288906.db2.gz QQMWXRWUJOWEOQ-MSXFZWOLSA-N -1 0 578.025 6.084 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632533 572288968 /nfs/dbraw/zinc/28/89/68/572288968.db2.gz QZBBTVVCETWBDR-MSXFZWOLSA-N -1 0 595.906 7.117 40 0 KKABRM O=C([O-])C(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632680 572289079 /nfs/dbraw/zinc/28/90/79/572289079.db2.gz GVCKUXDIAAWXAQ-KSEXSDGBSA-N -1 0 555.874 7.653 40 0 KKABRM O=C([O-])/C(=C\c1ccc(-c2cc(Br)ccc2Br)o1)Sc1nc2ccccc2o1 ZINC000408632676 572289139 /nfs/dbraw/zinc/28/91/39/572289139.db2.gz GTXNLJRTJNYGCM-VCHYOVAHSA-N -1 0 521.186 6.831 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632685 572289195 /nfs/dbraw/zinc/28/91/95/572289195.db2.gz GVVGEZQNYUGEMF-FMCGGJTJSA-N -1 0 639.786 8.485 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4Cl)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408632768 572289295 /nfs/dbraw/zinc/28/92/95/572289295.db2.gz KGWHCMZRMSXWJT-RMORIDSASA-N -1 0 603.878 6.967 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc(Br)c4)o3)C(=O)[O-])o2)c1 ZINC000408632807 572289336 /nfs/dbraw/zinc/28/93/36/572289336.db2.gz KOKXQHPDBJKQCZ-NDENLUEZSA-N -1 0 529.368 5.994 40 0 KKABRM CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1Br ZINC000408632868 572289435 /nfs/dbraw/zinc/28/94/35/572289435.db2.gz UMAZJWOJQMZABB-MFOYZWKCSA-N -1 0 510.797 5.513 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632990 572289540 /nfs/dbraw/zinc/28/95/40/572289540.db2.gz IOARSNAAHPQGGP-MTJSOVHGSA-N -1 0 561.816 7.088 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccccc2F)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632981 572289582 /nfs/dbraw/zinc/28/95/82/572289582.db2.gz ILVGMDQXTDHUJR-MTJSOVHGSA-N -1 0 560.832 6.824 40 0 KKABRM Cc1ccc(-n2c(-c3ccccc3)cc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])c2-c2ccccc2)cc1 ZINC000408632967 572289597 /nfs/dbraw/zinc/28/95/97/572289597.db2.gz IFUMJKWAFRTEAL-OFWBYEQRSA-N -1 0 590.104 9.041 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)[O-])o1 ZINC000408633055 572289706 /nfs/dbraw/zinc/28/97/06/572289706.db2.gz LFCXXEDTBMTZCH-KSEXSDGBSA-N -1 0 538.965 5.924 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633200 572289827 /nfs/dbraw/zinc/28/98/27/572289827.db2.gz XALHWOUSOKALIZ-MXAYSNPKSA-N -1 0 599.927 7.970 40 0 KKABRM CCn1c(S/C(=C\c2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633141 572289882 /nfs/dbraw/zinc/28/98/82/572289882.db2.gz LTUGFXHJXVQLMM-HAHDFKILSA-N -1 0 526.445 7.069 40 0 KKABRM COc1c(Br)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1Br ZINC000408633336 572289932 /nfs/dbraw/zinc/28/99/32/572289932.db2.gz JZSPCPUDMILDQQ-ZSOIEALJSA-N -1 0 546.624 6.141 40 0 KKABRM CCOc1c(Br)cc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408633360 572290056 /nfs/dbraw/zinc/29/00/56/572290056.db2.gz KBYWVFHTUVCRDH-NVNXTCNLSA-N -1 0 560.651 6.532 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633378 572290086 /nfs/dbraw/zinc/29/00/86/572290086.db2.gz XZRQHTYXSKSGIS-JJFYIABZSA-N -1 0 637.339 7.355 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(OC)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408633559 572290293 /nfs/dbraw/zinc/29/02/93/572290293.db2.gz NWFZBSOAPDCQGT-SOFYXZRVSA-N -1 0 571.247 5.240 40 0 KKABRM CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)[O-] ZINC000408633567 572290322 /nfs/dbraw/zinc/29/03/22/572290322.db2.gz NXGGBMXTPZRYAF-XKZIYDEJSA-N -1 0 540.981 5.712 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(I)c1OC ZINC000408633578 572290400 /nfs/dbraw/zinc/29/04/00/572290400.db2.gz KQOIJHSABKTSTN-DHDCSXOGSA-N -1 0 544.754 5.230 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633768 572290584 /nfs/dbraw/zinc/29/05/84/572290584.db2.gz PCEGEONGNFYVNN-PPDIBHTLSA-N -1 0 591.642 5.516 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(-c4ccccc4)n(-c4ccc(C)cc4)c3-c3ccccc3)C(=O)[O-])o2)c1 ZINC000408633771 572290594 /nfs/dbraw/zinc/29/05/94/572290594.db2.gz PCZLAYWNNUVIHM-QXPFVDMISA-N -1 0 615.711 8.405 40 0 KKABRM CCn1c(S/C(=C/c2cc(Br)ccc2OC(C)C)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633839 572290692 /nfs/dbraw/zinc/29/06/92/572290692.db2.gz PWGIPSYPIGUSSF-CIAFOILYSA-N -1 0 548.459 5.750 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408634101 572290929 /nfs/dbraw/zinc/29/09/29/572290929.db2.gz PBGGOLXPLZIVOH-XKZIYDEJSA-N -1 0 512.946 6.335 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634082 572290936 /nfs/dbraw/zinc/29/09/36/572290936.db2.gz OSEYNJOAJUCXFN-NHDPSOOVSA-N -1 0 532.836 7.229 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634021 572290978 /nfs/dbraw/zinc/29/09/78/572290978.db2.gz RBKYXCNPZJXRKV-UNOMPAQXSA-N -1 0 516.000 6.104 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1OC ZINC000408634087 572290989 /nfs/dbraw/zinc/29/09/89/572290989.db2.gz OTZKAZVAUQDPLJ-YBEGLDIGSA-N -1 0 511.781 5.778 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634192 572291062 /nfs/dbraw/zinc/29/10/62/572291062.db2.gz RXJFDLFHAANNEJ-UYRXBGFRSA-N -1 0 541.079 7.190 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634181 572291113 /nfs/dbraw/zinc/29/11/13/572291113.db2.gz RTFQOWPUPFGNKM-NYAPKIOYSA-N -1 0 637.339 7.355 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)c(OCc4ccccc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634270 572291203 /nfs/dbraw/zinc/29/12/03/572291203.db2.gz SYYAYSVGVRVXDQ-KSEXSDGBSA-N -1 0 554.024 5.948 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c(OCc4ccccc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634283 572291208 /nfs/dbraw/zinc/29/12/08/572291208.db2.gz TWYWYFLMVHWNME-KSEXSDGBSA-N -1 0 555.008 6.213 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Br)cc4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634257 572291243 /nfs/dbraw/zinc/29/12/43/572291243.db2.gz SVHVBCFHQVDTTD-NDENLUEZSA-N -1 0 528.384 5.729 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634262 572291245 /nfs/dbraw/zinc/29/12/45/572291245.db2.gz SWGMHGJWYUJVGW-WKIKZPBSSA-N -1 0 609.535 7.510 40 0 KKABRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634460 572291491 /nfs/dbraw/zinc/29/14/91/572291491.db2.gz UXLFKPQJWOIJSK-HMAPJEAMSA-N -1 0 511.987 6.113 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)[O-])o1 ZINC000408634464 572291506 /nfs/dbraw/zinc/29/15/06/572291506.db2.gz UYIBNLSSFVMRRN-UUYOSTAYSA-N -1 0 512.946 6.335 40 0 KKABRM O=C([O-])/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634552 572291614 /nfs/dbraw/zinc/29/16/14/572291614.db2.gz RKTMXUUROIEKRW-NHDPSOOVSA-N -1 0 533.820 7.494 40 0 KKABRM CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408634557 572291629 /nfs/dbraw/zinc/29/16/29/572291629.db2.gz ROUPOEMWGQNDNK-FMCGGJTJSA-N -1 0 516.402 7.330 40 0 KKABRM COc1c(I)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1I ZINC000408634644 572291701 /nfs/dbraw/zinc/29/17/01/572291701.db2.gz TVPQJUVLYWYRHK-ZSOIEALJSA-N -1 0 639.640 5.561 40 0 KKABRM O=C([O-])C(=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634799 572291823 /nfs/dbraw/zinc/29/18/23/572291823.db2.gz UUGBFCXGCKBLFU-MTJSOVHGSA-N -1 0 532.836 7.229 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634815 572291847 /nfs/dbraw/zinc/29/18/47/572291847.db2.gz VCFCOAFOPUZNHI-XKZIYDEJSA-N -1 0 743.792 7.624 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408634880 572291909 /nfs/dbraw/zinc/29/19/09/572291909.db2.gz XOQAUIHSQSTWMH-MSXFZWOLSA-N -1 0 579.009 6.349 40 0 KKABRM O=C([O-])/C(=C\c1ccc(-c2cc(Br)ccc2Br)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634833 572291944 /nfs/dbraw/zinc/29/19/44/572291944.db2.gz VHCHADYQVDWXAA-VCHYOVAHSA-N -1 0 582.657 7.393 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634906 572291950 /nfs/dbraw/zinc/29/19/50/572291950.db2.gz XWIJYYFEAYGUIS-MSXFZWOLSA-N -1 0 769.399 6.988 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635060 572292064 /nfs/dbraw/zinc/29/20/64/572292064.db2.gz YKAFUVJJJPGCAN-MYYYXRDXSA-N -1 0 549.483 7.493 40 0 KKABRM CCn1c(S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634948 572292087 /nfs/dbraw/zinc/29/20/87/572292087.db2.gz YGAIYPKYEHKZEL-XYGWBWBKSA-N -1 0 558.063 6.430 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c4cc(C)cc(C)c4[nH]c3-c3ccccc3)C(=O)[O-])o2)c1 ZINC000408635085 572292167 /nfs/dbraw/zinc/29/21/67/572292167.db2.gz YQFNCFNJXGLVEP-IWIPYMOSSA-N -1 0 527.602 6.737 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3Cl)C(=O)[O-])n[nH]2)c1 ZINC000408635127 572292175 /nfs/dbraw/zinc/29/21/75/572292175.db2.gz ZCFVAGDCUOTARI-RMORIDSASA-N -1 0 592.888 7.246 40 0 KKABRM CCn1c(S/C(=C\c2cc(Br)c(OC)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635298 572292425 /nfs/dbraw/zinc/29/24/25/572292425.db2.gz ZZHWZISDOQMSJO-LSCVHKIXSA-N -1 0 599.301 5.734 40 0 KKABRM O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 ZINC000408645723 572299423 /nfs/dbraw/zinc/29/94/23/572299423.db2.gz AMWAOUAZAKHMON-FZFHUJAASA-N -1 0 577.464 5.477 40 0 KKABRM CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)[C@H](C)[C@@H]4CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC000254523811 572302897 /nfs/dbraw/zinc/30/28/97/572302897.db2.gz IECPWNUMDGFDKC-IJJWZAINSA-N -1 0 516.719 5.666 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(Cl)cc5Cl)c(=O)c2=4)[C@H]3c2ccc(OC)cc2)cc1 ZINC000255961422 572304151 /nfs/dbraw/zinc/30/41/51/572304151.db2.gz NHZJHYFLFQCDLN-PICYAUNJSA-N -1 0 673.557 6.127 40 0 KKABRM Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc(Br)cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1 ZINC000255961429 572304175 /nfs/dbraw/zinc/30/41/75/572304175.db2.gz RHZJYCOOEGPZDZ-RBHQPCDWSA-N -1 0 651.565 6.182 40 0 KKABRM COc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5cccc(Br)c5)c(=O)c2=4)[C@H]3c2ccc(OC)cc2)cc1 ZINC000255961416 572304177 /nfs/dbraw/zinc/30/41/77/572304177.db2.gz DBDDDYUGDPIJEE-CSKGGTCTSA-N -1 0 683.563 5.583 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4ccc(F)cc4)CC(=O)[O-])ccc3O2)cc1 ZINC000257201361 572306395 /nfs/dbraw/zinc/30/63/95/572306395.db2.gz AHIPEROKWYBVEK-WJOKGBTCSA-N -1 0 503.614 5.584 40 0 KKABRM C[C@]1(Cc2ccccc2)Cc2cc(CCC(=O)N(CCCc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000257200946 572306412 /nfs/dbraw/zinc/30/64/12/572306412.db2.gz AFLBALXVLMGXDD-PMERELPUSA-N -1 0 506.042 5.755 40 0 KKABRM COc1cc(C(=O)N(CCc2ccc(Cl)cc2)CC(=O)[O-])cc2c1O[C@@](C)(Cc1ccccc1F)C2 ZINC000257202002 572306486 /nfs/dbraw/zinc/30/64/86/572306486.db2.gz AKAQIVPNJJQBFJ-NDEPHWFRSA-N -1 0 511.977 5.194 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCc4ccc(Cl)cc4)CC(=O)[O-])ccc3O2)cc1 ZINC000257203210 572306580 /nfs/dbraw/zinc/30/65/80/572306580.db2.gz APBZHFIRCCCRLB-PMERELPUSA-N -1 0 506.042 6.169 40 0 KKABRM CN(C)c1ccc(C(=O)N2CCC3(CC2)CO[C@H]2c4cc(Cl)ccc4O[C@](C)(CCC(=O)[O-])[C@@H]2C3)cc1 ZINC000257204634 572306722 /nfs/dbraw/zinc/30/67/22/572306722.db2.gz AVPUCIIILNJMMP-RXWNPYQGSA-N -1 0 527.061 5.422 40 0 KKABRM COc1ccc(CN(CC(=O)[O-])C(=O)CCc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)cc2)O3)cc1 ZINC000257203304 572306723 /nfs/dbraw/zinc/30/67/23/572306723.db2.gz APLIYTUQIQKFAN-GDLZYMKVSA-N -1 0 508.014 5.331 40 0 KKABRM COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(OC)cc(Br)cc1C(=O)[O-] ZINC000257204909 572306807 /nfs/dbraw/zinc/30/68/07/572306807.db2.gz AWVPDORWQLUERT-UHFFFAOYSA-N -1 0 553.409 5.254 40 0 KKABRM CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Br)c3)[C@@H](C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)[O-])C[C@H]21 ZINC000257206545 572306826 /nfs/dbraw/zinc/30/68/26/572306826.db2.gz BDXQLXQVHJJZBM-SDSXRCECSA-N -1 0 675.447 7.778 40 0 KKABRM COc1cc(Br)cc(C(=O)[O-])c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1C ZINC000257209033 572307049 /nfs/dbraw/zinc/30/70/49/572307049.db2.gz BORWZVXWJKCNIZ-UHFFFAOYSA-N -1 0 551.437 5.596 40 0 KKABRM COc1cc(Br)cc(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c1OCC(=O)[O-] ZINC000257211362 572307344 /nfs/dbraw/zinc/30/73/44/572307344.db2.gz BYPIGBFRPCYVGV-UHFFFAOYSA-N -1 0 541.829 6.348 40 0 KKABRM COc1ccc(CCN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(C(C)C)cc2)O3)cc1 ZINC000257211825 572307415 /nfs/dbraw/zinc/30/74/15/572307415.db2.gz CAPGFCFKUQHHHI-JGCGQSQUSA-N -1 0 515.650 5.453 40 0 KKABRM C[C@@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000257213151 572307521 /nfs/dbraw/zinc/30/75/21/572307521.db2.gz CGISXCZHHJKAPX-MUUNZHRXSA-N -1 0 529.530 5.827 40 0 KKABRM CCCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c(CCc2ccccc2)c1 ZINC000257215286 572307759 /nfs/dbraw/zinc/30/77/59/572307759.db2.gz CPLZPWPQJRDWDB-UHFFFAOYSA-N -1 0 534.077 6.700 40 0 KKABRM COc1cc(OCC(=O)[O-])c(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c(OC)c1OC ZINC000257217752 572308084 /nfs/dbraw/zinc/30/80/84/572308084.db2.gz DALGTVNPYXGESU-UHFFFAOYSA-N -1 0 522.985 5.602 40 0 KKABRM C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(Br)cc3F)ccc2O1 ZINC000257218264 572308098 /nfs/dbraw/zinc/30/80/98/572308098.db2.gz DCLGCZIKWIVJQH-AREMUKBSSA-N -1 0 530.365 5.391 40 0 KKABRM CCOc1ccccc1CN(Cc1ccccc1)C(=O)COc1c(OC)cc(Br)cc1C(=O)[O-] ZINC000257217988 572308104 /nfs/dbraw/zinc/30/81/04/572308104.db2.gz DBKVGJFMYFRZFO-UHFFFAOYSA-N -1 0 528.399 5.162 40 0 KKABRM Cn1cc(CCCc2nc(N3CCCCC[C@@H]3c3ccccc3Br)ncc2C(=O)[O-])c2ccccc21 ZINC000257220082 572308227 /nfs/dbraw/zinc/30/82/27/572308227.db2.gz DJLOEJHROHBPOX-HHHXNRCGSA-N -1 0 547.497 6.726 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)[C@H](Cc3cccc(Cl)c3)O[C@H]21 ZINC000257225840 572308744 /nfs/dbraw/zinc/30/87/44/572308744.db2.gz FICRBKGGRZBWBH-PFWSVGDOSA-N -1 0 661.058 7.381 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4cc(F)cc(F)c4)ccc3O2)cc1 ZINC000257227765 572308935 /nfs/dbraw/zinc/30/89/35/572308935.db2.gz FQUFUHRPCUDVJS-WJOKGBTCSA-N -1 0 521.604 6.071 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000257233006 572309449 /nfs/dbraw/zinc/30/94/49/572309449.db2.gz GNIKRGPFHXYGAR-HHHXNRCGSA-N -1 0 550.841 6.378 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCc3ccccc3F)CC(=O)[O-])ccc2O1 ZINC000257233528 572309477 /nfs/dbraw/zinc/30/94/77/572309477.db2.gz GPPXUFIJVRCJAB-GDLZYMKVSA-N -1 0 510.005 5.504 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4cccc(F)c4)CC(=O)[O-])ccc3O2)cc1 ZINC000257235414 572309745 /nfs/dbraw/zinc/30/97/45/572309745.db2.gz GXSNVVAWUWOQPE-WJOKGBTCSA-N -1 0 503.614 5.584 40 0 KKABRM COc1cc(CC(=O)N(CC(=O)[O-])Cc2cccc(F)c2F)cc2c1O[C@@H](c1ccc(Cl)cc1)[C@H](C)C2 ZINC000257236739 572309803 /nfs/dbraw/zinc/30/98/03/572309803.db2.gz HDNRVCJCBWFNPQ-CHAGWJKLSA-N -1 0 529.967 5.595 40 0 KKABRM CC(C)CC(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(Br)c2[O-])O[C@H]2C[C@@H](C)CC[C@@H]21 ZINC000257236453 572309818 /nfs/dbraw/zinc/30/98/18/572309818.db2.gz HCHLXRLPINNLKX-MMFLSKRISA-N -1 0 517.302 6.104 40 0 KKABRM O=C([O-])CCc1ccc(OCc2cccc(Cl)c2)c(-c2cc(-c3cccc(Br)c3)n(-c3ccc(Cl)cc3)n2)c1 ZINC000257239636 572310114 /nfs/dbraw/zinc/31/01/14/572310114.db2.gz HQEMAEYAMKNRPP-UHFFFAOYSA-N -1 0 622.346 8.872 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)[O-])Cc3ccc(F)cc3Cl)ccc2O1 ZINC000257244395 572310510 /nfs/dbraw/zinc/31/05/10/572310510.db2.gz ILCINPDGFUQVIR-HHHXNRCGSA-N -1 0 534.386 5.864 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCc4ccc(Cl)cc4)CC(=O)[O-])ccc3O2)cc1 ZINC000257246221 572310622 /nfs/dbraw/zinc/31/06/22/572310622.db2.gz ITDGWADXCLQQRR-HKBQPEDESA-N -1 0 520.069 6.098 40 0 KKABRM COc1cc(Br)cc(C(=O)[O-])c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 ZINC000257249298 572310869 /nfs/dbraw/zinc/31/08/69/572310869.db2.gz JHPAPRVCMXGTSS-UHFFFAOYSA-N -1 0 555.400 5.427 40 0 KKABRM CC(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cnc(N(C)CCc3ccccc3)nc2CCC2CCCCC2)cc1 ZINC000257252500 572311344 /nfs/dbraw/zinc/31/13/44/572311344.db2.gz JVAATOWFJYSRRH-UHFFFAOYSA-N -1 0 548.753 5.911 40 0 KKABRM CCCOc1ccc(Cl)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c(CC(C)C)c1 ZINC000257254590 572311417 /nfs/dbraw/zinc/31/14/17/572311417.db2.gz KDTYYVAMWSXKIB-UHFFFAOYSA-N -1 0 564.929 6.876 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCC(=O)[O-])CCc4ccccc4)ccc3O2)cc1 ZINC000257258925 572311934 /nfs/dbraw/zinc/31/19/34/572311934.db2.gz KWCVUUIGLNDABH-MGBGTMOVSA-N -1 0 513.678 6.225 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CC(=O)[O-])Cc4cc(F)cc(F)c4)ccc3O2)cc1 ZINC000257261526 572312224 /nfs/dbraw/zinc/31/22/24/572312224.db2.gz LHSLJGRFRKCMPH-PMERELPUSA-N -1 0 507.577 5.680 40 0 KKABRM CCOc1ccc(Cl)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c(CC(C)C)c1 ZINC000257262696 572312233 /nfs/dbraw/zinc/31/22/33/572312233.db2.gz LMMAGYOAXKEXLK-UHFFFAOYSA-N -1 0 540.003 6.742 40 0 KKABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2[C@H](O[C@H]1CCc1ccccc1)c1cc(Cl)ccc1OC2(C)C ZINC000257265215 572312428 /nfs/dbraw/zinc/31/24/28/572312428.db2.gz LXTXHBHZVXPNJY-HBBPXBARSA-N -1 0 588.553 6.673 40 0 KKABRM CC(C)Oc1ccccc1CN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccccc1F)O2 ZINC000257264516 572312446 /nfs/dbraw/zinc/31/24/46/572312446.db2.gz LUTSEYDJFDNHSU-SSEXGKCCSA-N -1 0 505.586 5.205 40 0 KKABRM CC[C@@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 ZINC000257281213 572313929 /nfs/dbraw/zinc/31/39/29/572313929.db2.gz OODKOVSITRIPEM-HSZRJFAPSA-N -1 0 508.977 5.987 40 0 KKABRM CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)[N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)CC[C@H]21 ZINC000257281619 572313938 /nfs/dbraw/zinc/31/39/38/572313938.db2.gz OQDONIYCAZSGSR-DLNIMUOOSA-N -1 0 589.632 6.187 40 0 KKABRM CC(C)(C)c1ccc(OCc2ccccc2)c(-c2nn(CCc3ccccc3)c(-c3cccc(Br)c3)c2CCC(=O)[O-])c1 ZINC000257284630 572314322 /nfs/dbraw/zinc/31/43/22/572314322.db2.gz PDONUENPYLKLQL-UHFFFAOYSA-N -1 0 637.618 9.116 40 0 KKABRM CCCCn1nc(-c2cc(CC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1ccc(Cl)cc1 ZINC000257289452 572314729 /nfs/dbraw/zinc/31/47/29/572314729.db2.gz PYRWVLBXBOKQOA-UHFFFAOYSA-N -1 0 509.433 7.530 40 0 KKABRM C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257288157 572314730 /nfs/dbraw/zinc/31/47/30/572314730.db2.gz PTCKRCSUFOLZDI-LJAQVGFWSA-N -1 0 510.005 5.504 40 0 KKABRM CCOc1ccc(C)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c(CCc2ccccc2)c1 ZINC000257289133 572314766 /nfs/dbraw/zinc/31/47/66/572314766.db2.gz PXCFEQYPKAUCPE-UHFFFAOYSA-N -1 0 578.528 6.727 40 0 KKABRM CC(C)=CCC[C@]1(C)Oc2cc(OCCCC(=O)[O-])ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21 ZINC000257289844 572314927 /nfs/dbraw/zinc/31/49/27/572314927.db2.gz QAKOBESWDPPJBB-AAUBNCJJSA-N -1 0 557.728 6.923 40 0 KKABRM CC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)c3ccccc3Br)[C@H](Cc3cccc(Cl)c3)O[C@H]21 ZINC000257293217 572315201 /nfs/dbraw/zinc/31/52/01/572315201.db2.gz QOPALXKWMJBRSV-CHIIJNELSA-N -1 0 661.058 7.381 40 0 KKABRM CCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c(CCc2ccccc2)c1 ZINC000257294363 572315285 /nfs/dbraw/zinc/31/52/85/572315285.db2.gz QTTVADIYOPRESD-UHFFFAOYSA-N -1 0 553.602 6.675 40 0 KKABRM CC(C)Oc1cccc(CN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(Cl)c(F)c2)O3)c1 ZINC000257294509 572315302 /nfs/dbraw/zinc/31/53/02/572315302.db2.gz QULWKESILMPCHR-SSEXGKCCSA-N -1 0 540.031 5.859 40 0 KKABRM C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3Cl)ccc2O1 ZINC000257296892 572315517 /nfs/dbraw/zinc/31/55/17/572315517.db2.gz REWREEAWIUADQD-AREMUKBSSA-N -1 0 502.369 5.796 40 0 KKABRM O=C([O-])c1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3c3ccccc32)cc1 ZINC000408672153 572316002 /nfs/dbraw/zinc/31/60/02/572316002.db2.gz MAJVIGHNLCLONI-LPXXZPCISA-N -1 0 593.433 5.540 40 0 KKABRM CCOc1ccccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(CCc2ccccc2)c1 ZINC000257304105 572316163 /nfs/dbraw/zinc/31/61/63/572316163.db2.gz SKCGTQKALRJFCI-UHFFFAOYSA-N -1 0 563.697 5.060 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(F)c(Cl)c2)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 ZINC000257304006 572316169 /nfs/dbraw/zinc/31/61/69/572316169.db2.gz SJRNSWKGTHPQRL-HHHXNRCGSA-N -1 0 532.395 5.804 40 0 KKABRM C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(C(=O)[N-]S(=O)(=O)c3ccccc3C(F)(F)F)cc1OC2(C)C ZINC000257305088 572316350 /nfs/dbraw/zinc/31/63/50/572316350.db2.gz SOJWLZKEADDFHX-IKKGAQDJSA-N -1 0 589.632 6.430 40 0 KKABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2[C@H](O[C@H]1CCc1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1OC2(C)C ZINC000257306554 572316436 /nfs/dbraw/zinc/31/64/36/572316436.db2.gz SUTBWPJEPCKVPO-MKGIYQTESA-N -1 0 644.661 7.971 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)Cc3cc(-c4cccc(C(=O)[N-]S(=O)(=O)C5CCN(C(=O)OCc6ccccc6)CC5)c4)ccc3O2)cc1 ZINC000257307772 572316566 /nfs/dbraw/zinc/31/65/66/572316566.db2.gz TUBIVBJBPNHETI-KDXMTYKHSA-N -1 0 666.840 7.274 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2c(F)cccc2Cl)cc2c1O[C@](C)(Cc1ccccc1F)C2 ZINC000257310483 572316851 /nfs/dbraw/zinc/31/68/51/572316851.db2.gz UFGOOAFMADIOBN-HHHXNRCGSA-N -1 0 515.940 5.290 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4ccc(Br)cc4F)ccc3O2)cc1 ZINC000257313627 572317165 /nfs/dbraw/zinc/31/71/65/572317165.db2.gz UTKCAEDTRYBZOE-WJOKGBTCSA-N -1 0 582.510 6.694 40 0 KKABRM CCOc1cccc2c1O[C@](C)(CCC(=O)[O-])[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CCC1CCCCC1)CCO3 ZINC000257313583 572317178 /nfs/dbraw/zinc/31/71/78/572317178.db2.gz UTGUCOGZBMXHPT-JTOAADIHSA-N -1 0 529.674 5.137 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2cc(F)cc(F)c2)cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257314733 572317219 /nfs/dbraw/zinc/31/72/19/572317219.db2.gz UYFSFBPBXCXVHH-MHZLTWQESA-N -1 0 533.930 5.429 40 0 KKABRM CC(C)Oc1ccccc1CN(CC(=O)[O-])C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 ZINC000257318178 572317750 /nfs/dbraw/zinc/31/77/50/572317750.db2.gz VMUHQPRDEHSOAK-XIFFEERXSA-N -1 0 529.677 6.189 40 0 KKABRM CCOc1ccc(Cl)cc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c(CC(C)C)c1 ZINC000257320597 572317813 /nfs/dbraw/zinc/31/78/13/572317813.db2.gz VXNIFFSVOHVIFM-UHFFFAOYSA-N -1 0 506.451 6.376 40 0 KKABRM CC(C)Oc1ccc(CN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 ZINC000257321385 572318093 /nfs/dbraw/zinc/31/80/93/572318093.db2.gz WBLSTYQMUANRKZ-SSEXGKCCSA-N -1 0 505.586 5.205 40 0 KKABRM COc1cccc(CN(CC(=O)[O-])C(=O)c2cc3c(c(OC)c2)O[C@@](C)(Cc2ccc(Cl)c(F)c2)C3)c1 ZINC000257322897 572318154 /nfs/dbraw/zinc/31/81/54/572318154.db2.gz WHWRKVUBRKCXPQ-NDEPHWFRSA-N -1 0 527.976 5.160 40 0 KKABRM C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)[O-])Cc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000257323377 572318164 /nfs/dbraw/zinc/31/81/64/572318164.db2.gz WJXLYDJRRMDJNS-AREMUKBSSA-N -1 0 501.476 5.508 40 0 KKABRM C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CCc3cccc(Cl)c3)CC(=O)[O-])ccc2O1 ZINC000257324608 572318260 /nfs/dbraw/zinc/31/82/60/572318260.db2.gz WPLFNGPBVXHUOO-MHZLTWQESA-N -1 0 516.396 5.838 40 0 KKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1COc1ccc(F)c(Cl)c1 ZINC000257325955 572318501 /nfs/dbraw/zinc/31/85/01/572318501.db2.gz WVERRSRJWSBHIY-HXUWFJFHSA-N -1 0 506.759 5.650 40 0 KKABRM COc1cccc(-c2cc(-c3ccc(C(C)(C)C)cc3OCC(=O)[O-])nn2CCc2ccccc2)c1OC ZINC000257327274 572318656 /nfs/dbraw/zinc/31/86/56/572318656.db2.gz XATHBFQRLBSKGK-UHFFFAOYSA-N -1 0 514.622 6.238 40 0 KKABRM COc1cc(C(=O)N(CC(=O)[O-])Cc2ccc(Cl)c(Cl)c2)cc2c1O[C@@](C)(Cc1ccc(Cl)c(F)c1)C2 ZINC000257329387 572318748 /nfs/dbraw/zinc/31/87/48/572318748.db2.gz XJUJIZZILATQMR-MHZLTWQESA-N -1 0 566.840 6.458 40 0 KKABRM CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CC(=O)[O-])Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1 ZINC000257329241 572318782 /nfs/dbraw/zinc/31/87/82/572318782.db2.gz XJBILCDEXYHAQT-WJOKGBTCSA-N -1 0 553.621 6.811 40 0 KKABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cc4cc(Cl)ccc4o3)C[C@H]21 ZINC000257331213 572318847 /nfs/dbraw/zinc/31/88/47/572318847.db2.gz XRUXQLUENYAWGB-WVFHAGKJSA-N -1 0 509.986 5.855 40 0 KKABRM CC(C)Cn1nc(-c2cc(CCC(=O)[O-])ccc2OCc2cccc(Cl)c2)cc1-c1cccc(F)c1 ZINC000257337028 572319480 /nfs/dbraw/zinc/31/94/80/572319480.db2.gz YRBKRFDKUVQVFP-UHFFFAOYSA-N -1 0 507.005 7.262 40 0 KKABRM O=C([N-]S(=O)(=O)CC[C@@H]1CCCCN1C(=O)OCc1ccccc1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257343388 572320201 /nfs/dbraw/zinc/32/02/01/572320201.db2.gz ZSUKHPRJIOFSRC-VWLOTQADSA-N -1 0 571.095 5.560 40 0 KKABRM Cc1ccccc1[C@@H]1CC(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1C(=O)CCC(=O)[O-] ZINC000046085312 1069679413 /nfs/dbraw/zinc/67/94/13/1069679413.db2.gz HHTJDKULRAUYNY-SANMLTNESA-N -1 0 512.009 6.715 40 0 KKABRM COc1ccc(-c2c3c4n(cc(-c5ccccc5)n4CCCC3)c2C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000101150232 1069699647 /nfs/dbraw/zinc/69/96/47/1069699647.db2.gz CKMVBUFHJAGNTK-UHFFFAOYSA-N -1 0 539.657 5.847 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408833290 1069743989 /nfs/dbraw/zinc/74/39/89/1069743989.db2.gz SXUDLHAQRDLLTD-LHOSBTIMSA-N -1 0 706.773 5.239 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409172257 1069793841 /nfs/dbraw/zinc/79/38/41/1069793841.db2.gz FLGXUNPZBGBKII-RGVLZGJSSA-N -1 0 604.784 5.328 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1Br ZINC000409377714 1069807671 /nfs/dbraw/zinc/80/76/71/1069807671.db2.gz JCICVBJPPWJGRS-UXHICEINSA-N -1 0 648.306 5.961 40 0 KKABRM O=C([O-])c1ccc(O[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc1OCCCOc1ccc(Cl)cc1 ZINC000585266375 1069815817 /nfs/dbraw/zinc/81/58/17/1069815817.db2.gz UYGRQMHELJUPED-XMMPIXPASA-N -1 0 544.431 6.223 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(F)c(Cl)c2)O3)cc1 ZINC000585266346 1069815902 /nfs/dbraw/zinc/81/59/02/1069815902.db2.gz QDADKRMBWFFKNX-SSEXGKCCSA-N -1 0 524.032 6.485 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CCCc2ccccc2)CCC(=O)[O-])c(CCc2ccccc2)n1 ZINC000585267983 1069816480 /nfs/dbraw/zinc/81/64/80/1069816480.db2.gz SRGSHUJNUQKBGS-UHFFFAOYSA-N -1 0 550.703 5.490 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000408825962 1070002519 /nfs/dbraw/zinc/00/25/19/1070002519.db2.gz BSEGDQXUUDKAIY-ZGOFBEGVSA-N -1 0 607.084 5.199 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000408826516 1070004196 /nfs/dbraw/zinc/00/41/96/1070004196.db2.gz GVPXQKMXYBPABP-GARKAJJMSA-N -1 0 616.695 5.213 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408825526 1070013157 /nfs/dbraw/zinc/01/31/57/1070013157.db2.gz CXVDNZCYYZCRDF-KMCFWPMWSA-N -1 0 634.710 5.237 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)sc2=N1 ZINC000408830801 1070018500 /nfs/dbraw/zinc/01/85/00/1070018500.db2.gz SWSJSTRYLHGRIM-PKYOQBLNSA-N -1 0 619.139 6.314 40 0 KKABRM CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Cl)c4[O-])c(=O)n32)cc1 ZINC000408844345 1070050413 /nfs/dbraw/zinc/05/04/13/1070050413.db2.gz CNKWSKSVUMGLPU-CBYYHRJHSA-N -1 0 580.493 5.285 40 0 KKABRM Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000408863604 1070079675 /nfs/dbraw/zinc/07/96/75/1070079675.db2.gz PRHYQFYGZUYWCA-UHFFFAOYSA-N -1 0 535.021 5.994 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408860334 1070076880 /nfs/dbraw/zinc/07/68/80/1070076880.db2.gz YYXFQUDSYPRJIE-UFKHLRDRSA-N -1 0 646.721 5.221 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408863949 1070079987 /nfs/dbraw/zinc/07/99/87/1070079987.db2.gz RUUWNLMVUZWVKQ-UAMLYEQYSA-N -1 0 661.176 5.861 40 0 KKABRM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000408864567 1070081252 /nfs/dbraw/zinc/08/12/52/1070081252.db2.gz XNSNORAWOZPHHH-NBQDTTAVSA-N -1 0 715.025 6.567 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408867964 1070088797 /nfs/dbraw/zinc/08/87/97/1070088797.db2.gz MWUDKRXSLZLPHF-FMCGGJTJSA-N -1 0 635.016 6.710 40 0 KKABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCc5ccc(C(=O)[O-])cc5)c(Br)c4)c(=O)n32)cc1OCC ZINC000408938171 1070294328 /nfs/dbraw/zinc/29/43/28/1070294328.db2.gz RXHCKKGRWUJXRO-FVMAXLJRSA-N -1 0 772.468 5.618 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408944234 1070296389 /nfs/dbraw/zinc/29/63/89/1070296389.db2.gz UQDXWVSSDMENHQ-MRWVFDTMSA-N -1 0 691.202 5.915 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n21 ZINC000408947397 1070311393 /nfs/dbraw/zinc/31/13/93/1070311393.db2.gz JCZCREFVVMMLGE-BXMULHQWSA-N -1 0 707.599 5.244 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3[O-])c(=O)n21 ZINC000408958093 1070324971 /nfs/dbraw/zinc/32/49/71/1070324971.db2.gz VBVBLHMZHGPEKP-HUHAETNCSA-N -1 0 701.231 5.189 40 0 KKABRM O=c1[nH]c(-c2cc(Br)cc(I)c2[O-])nc2sc3c(c21)CCCCCC3 ZINC000408985171 1070345911 /nfs/dbraw/zinc/34/59/11/1070345911.db2.gz ABSRFCGUYROKSV-UHFFFAOYSA-N -1 0 531.213 5.796 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408988142 1070351441 /nfs/dbraw/zinc/35/14/41/1070351441.db2.gz CWODMBIDEGIVTO-CLNXTWJPSA-N -1 0 622.724 5.616 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccccc1F)OCc1ccccc1 ZINC000408999374 1070374051 /nfs/dbraw/zinc/37/40/51/1070374051.db2.gz COVJRIXGECGOFK-FQEVSTJZSA-N -1 0 660.221 5.217 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409003371 1070385293 /nfs/dbraw/zinc/38/52/93/1070385293.db2.gz ZRGMGOGTYRGFGU-PLNPHXOGSA-N -1 0 618.711 6.017 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000409013606 1070393156 /nfs/dbraw/zinc/39/31/56/1070393156.db2.gz BXYRFFMVJMRISV-WQNUKSJVSA-N -1 0 775.017 5.351 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000409023413 1070400746 /nfs/dbraw/zinc/40/07/46/1070400746.db2.gz MJNKAADMLPVKLF-DWLKXISJSA-N -1 0 816.670 6.225 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)sc2=N1 ZINC000409035131 1070434241 /nfs/dbraw/zinc/43/42/41/1070434241.db2.gz PJVAFMBKYKXBKS-QTUJNPFGSA-N -1 0 684.392 5.120 40 0 KKABRM Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1 ZINC000409047202 1070457954 /nfs/dbraw/zinc/45/79/54/1070457954.db2.gz NSBJGPJRSMCGNI-UHFFFAOYSA-N -1 0 676.680 5.783 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000409083072 1070507798 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/nfs/dbraw/zinc/01/13/86/1071011386.db2.gz HBEMWPROICRGGN-HKBQPEDESA-N -1 0 520.069 6.736 40 0 KKABRM C[C@@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267141 1071012161 /nfs/dbraw/zinc/01/21/61/1071012161.db2.gz KBPSHZIOVMVXGP-HHHXNRCGSA-N -1 0 550.841 6.839 40 0 KKABRM C[C@]1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CCC(=O)[O-])Cc3cccc(Cl)c3Cl)ccc2O1 ZINC000585267142 1071012262 /nfs/dbraw/zinc/01/22/62/1071012262.db2.gz KBPSHZIOVMVXGP-MHZLTWQESA-N -1 0 550.841 6.839 40 0 KKABRM CCCCc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)CC[C@@](C)(Cc2ccc(CCC)cc2)O3)cc1 ZINC000585266967 1071012426 /nfs/dbraw/zinc/01/24/26/1071012426.db2.gz DTHIPWXSPJSZOT-UMSFTDKQSA-N -1 0 527.705 7.035 40 0 KKABRM C[C@]1(Cc2ccccc2Cl)CCc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)[O-])ccc2O1 ZINC000585267004 1071012831 /nfs/dbraw/zinc/01/28/31/1071012831.db2.gz FMDMQEBLKZNXJZ-MUUNZHRXSA-N -1 0 512.433 6.089 40 0 KKABRM CC(C)c1ccc(C[C@@]2(C)CCc3cc(C(=O)N(CC(=O)[O-])Cc4cccc(Cl)c4Cl)ccc3O2)cc1 ZINC000585267015 1071013142 /nfs/dbraw/zinc/01/31/42/1071013142.db2.gz FQDSBRJVVUKITI-SSEXGKCCSA-N -1 0 540.487 7.170 40 0 KKABRM Cc1cccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)N(CCCc2ccccc2)CC(=O)[O-])c1 ZINC000585267997 1071013353 /nfs/dbraw/zinc/01/33/53/1071013353.db2.gz TUDMAZGQKZKKES-UHFFFAOYSA-N -1 0 536.676 5.214 40 0 KKABRM O=C([O-])CCN(Cc1ccc(Cl)cc1)C(=O)c1cnc(N2CCC[C@H]2COc2ccccc2F)nc1CCc1ccccc1 ZINC000585268369 1071014875 /nfs/dbraw/zinc/01/48/75/1071014875.db2.gz ZXGDZDTYAKOZTI-MHZLTWQESA-N -1 0 617.121 6.219 40 0 KKABRM CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)[O-])Cc2ccccc2)c(CCc2ccc(C(C)(C)C)cc2)n1 ZINC000585268049 1071013743 /nfs/dbraw/zinc/01/37/43/1071013743.db2.gz VARDDHZLLLZJKQ-UHFFFAOYSA-N -1 0 564.730 5.965 40 0 KKABRM Cc1ccc(CN(CCC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(Br)cc2)O3)cc1 ZINC000585268030 1071013850 /nfs/dbraw/zinc/01/38/50/1071013850.db2.gz URSDJYPBWMXDRS-MUUNZHRXSA-N -1 0 522.439 5.811 40 0 KKABRM COc1ccccc1CN(CCC(=O)[O-])C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1CCc1ccccc1 ZINC000585268026 1071013958 /nfs/dbraw/zinc/01/39/58/1071013958.db2.gz UOMDBXLXZUPFGP-UHFFFAOYSA-N -1 0 599.727 7.844 40 0 KKABRM COc1ccc(CN(CC(=O)[O-])C(=O)c2cnc(N3CCC[C@@H]3c3ccc(Cl)cc3)nc2CCc2ccc(OCC(C)C)cc2)cc1 ZINC000585268719 1071014267 /nfs/dbraw/zinc/01/42/67/1071014267.db2.gz PGTPXGCFAHPRFY-UUWRZZSWSA-N -1 0 657.211 7.027 40 0 KKABRM CC(C)CN(CC(=O)[O-])C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585268209 1071015177 /nfs/dbraw/zinc/01/51/77/1071015177.db2.gz XMCAVIVRMBCCPC-UHFFFAOYSA-N -1 0 535.088 5.363 40 0 KKABRM CC(C)(C)c1ccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)N(CC(=O)[O-])Cc2ccccc2)cc1 ZINC000585268298 1071015474 /nfs/dbraw/zinc/01/54/74/1071015474.db2.gz ZAKDHNDPGBANOS-UHFFFAOYSA-N -1 0 562.714 5.849 40 0 KKABRM O=C([O-])CN(Cc1cccc(Cl)c1)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585268192 1071015892 /nfs/dbraw/zinc/01/58/92/1071015892.db2.gz WXDZBEZLXNEJRR-UHFFFAOYSA-N -1 0 603.550 6.560 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2ccccc2n1CCc1ccc(Cl)cc1 ZINC000585269809 1071016366 /nfs/dbraw/zinc/01/63/66/1071016366.db2.gz KNQSZRTYTUQQHV-VWLOTQADSA-N -1 0 594.133 5.646 40 0 KKABRM O=C([N-]S(=O)(=O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)c1cc2ccccc2n1CCOc1ccccc1Cl ZINC000585269595 1071017134 /nfs/dbraw/zinc/01/71/34/1071017134.db2.gz AHJMEPJODDNMAH-XMMPIXPASA-N -1 0 610.132 5.482 40 0 KKABRM Cc1ccc2cc(C(=O)[N-]S(=O)(=O)CC[C@@H]3CCCCN3C(=O)OCc3ccccc3)n(CCOc3ccccc3)c2c1 ZINC000585270552 1071017774 /nfs/dbraw/zinc/01/77/74/1071017774.db2.gz ZGUXVYUTBJCQSF-NDEPHWFRSA-N -1 0 603.741 5.670 40 0 KKABRM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cc3cc(Cl)ccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585270443 1071019486 /nfs/dbraw/zinc/01/94/86/1071019486.db2.gz CYYFWLWEQSEJIW-AREMUKBSSA-N -1 0 706.714 7.106 40 0 KKABRM Cc1c2cc(Cl)ccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000585271582 1071023186 /nfs/dbraw/zinc/02/31/86/1071023186.db2.gz HRXPCZGCVOYXLM-UHFFFAOYSA-N -1 0 608.160 6.097 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc3cc(Cl)ccc32)cc(C)c1Cl ZINC000585271062 1071026173 /nfs/dbraw/zinc/02/61/73/1071026173.db2.gz GJGQDAZUAJFFIS-UHFFFAOYSA-N -1 0 692.687 6.573 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(CCNC(=O)c4ccc(N(C)C)cc4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585274583 1071031235 /nfs/dbraw/zinc/03/12/35/1071031235.db2.gz WZMFTKMIAKXVKW-UHFFFAOYSA-N -1 0 687.262 6.538 40 0 KKABRM Cc1ccc2cc(C(=O)[N-]S(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)n(CCCc3ccccc3)c2c1 ZINC000585272590 1071027747 /nfs/dbraw/zinc/02/77/47/1071027747.db2.gz NYSDPBGZLXGVGT-UHFFFAOYSA-N -1 0 573.715 5.443 40 0 KKABRM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc3c2c(C)c(C)n3CCCOc2cc(C)c(Cl)c(C)c2)cc1 ZINC000585280365 1071036321 /nfs/dbraw/zinc/03/63/21/1071036321.db2.gz NIROWSREWGTMNG-HHHXNRCGSA-N -1 0 700.323 7.069 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585272109 1071032417 /nfs/dbraw/zinc/03/24/17/1071032417.db2.gz LIPIHWTZDORHGW-UHFFFAOYSA-N -1 0 658.242 5.920 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc3ccccc32)cc(C)c1Cl ZINC000585273444 1071034358 /nfs/dbraw/zinc/03/43/58/1071034358.db2.gz RIUWRTREUHPLAR-QFIPXVFZSA-N -1 0 658.242 5.920 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)ccc12 ZINC000585280677 1071034957 /nfs/dbraw/zinc/03/49/57/1071034957.db2.gz RAEPHGUVDUSDIP-UHFFFAOYSA-N -1 0 596.105 5.447 40 0 KKABRM Cc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2cc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)ccc12 ZINC000585280333 1071035969 /nfs/dbraw/zinc/03/59/69/1071035969.db2.gz MPWHTHHYCBBEIU-UHFFFAOYSA-N -1 0 610.132 5.756 40 0 KKABRM Cc1cc(OCCCn2c(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)cc3ccccc32)cc(C)c1Cl ZINC000585279005 1071038476 /nfs/dbraw/zinc/03/84/76/1071038476.db2.gz BOJXYIYDLTVQHZ-FQEVSTJZSA-N -1 0 596.105 5.527 40 0 KKABRM CCc1c(C)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(C(=O)[N-]S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)cc21 ZINC000585281312 1071038875 /nfs/dbraw/zinc/03/88/75/1071038875.db2.gz YTPHAOOVGUTJIQ-JOCHJYFZSA-N -1 0 638.186 6.398 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1 ZINC000409190085 1071071877 /nfs/dbraw/zinc/07/18/77/1071071877.db2.gz WAZVRZZGQPJKOK-RGVLZGJSSA-N -1 0 534.804 7.165 40 0 KKABRM O=C1S/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000409226947 1071074371 /nfs/dbraw/zinc/07/43/71/1071074371.db2.gz OATHASDIKKZSJE-VGOFMYFVSA-N -1 0 550.599 5.649 40 0 KKABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000409097432 1071069938 /nfs/dbraw/zinc/06/99/38/1071069938.db2.gz NRGFZNMVGBJELY-YDZHTSKRSA-N -1 0 784.366 6.247 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000409238664 1071075328 /nfs/dbraw/zinc/07/53/28/1071075328.db2.gz BESFZMZTFLNHMY-CVKSISIWSA-N -1 0 530.001 7.007 40 0 KKABRM COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000408877495 1071077804 /nfs/dbraw/zinc/07/78/04/1071077804.db2.gz WHSPLEQWEVKURA-SOFYXZRVSA-N -1 0 579.336 5.159 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2Cl)cc1 ZINC000408931010 1071154993 /nfs/dbraw/zinc/15/49/93/1071154993.db2.gz GAUWFLVSEIEGIF-NHDPSOOVSA-N -1 0 575.401 6.085 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 ZINC000408931393 1071153137 /nfs/dbraw/zinc/15/31/37/1071153137.db2.gz LAUUAVXLMVSZFH-UUYOSTAYSA-N -1 0 585.407 5.540 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408929432 1071170215 /nfs/dbraw/zinc/17/02/15/1071170215.db2.gz JNMRSTQFFKDHOQ-WSDLNYQXSA-N -1 0 585.838 5.871 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408929528 1071170872 /nfs/dbraw/zinc/17/08/72/1071170872.db2.gz KPISAUVBIMNBHD-AFUMVMLFSA-N -1 0 595.073 6.308 40 0 KKABRM COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000197321278 1071209783 /nfs/dbraw/zinc/20/97/83/1071209783.db2.gz FNASJEHITAPRCI-YXDQGSNCSA-N -1 0 579.903 5.449 40 0 KKABRM O=C([O-])[C@H](CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000263617774 1071225994 /nfs/dbraw/zinc/22/59/94/1071225994.db2.gz POEDPRJPBCNZHB-BHVANESWSA-N -1 0 613.779 8.484 40 0 KKABRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000110708397 1071243339 /nfs/dbraw/zinc/24/33/39/1071243339.db2.gz ASNOHRBDNJVLRR-RLDXSPPBSA-N -1 0 527.708 6.852 40 0 KKABRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)c(=O)n21 ZINC000408943231 1071293992 /nfs/dbraw/zinc/29/39/92/1071293992.db2.gz FJUBYAHDWDDHEV-ORVZPOCUSA-N -1 0 651.535 5.225 40 0 KKABRM O=C([O-])c1ccc(COc2c(I)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2I)cc1 ZINC000408937343 1071341557 /nfs/dbraw/zinc/34/15/57/1071341557.db2.gz QJZRSIJITAVBJZ-NHDPSOOVSA-N -1 0 758.303 5.987 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)c(=O)n21 ZINC000408949448 1071360736 /nfs/dbraw/zinc/36/07/36/1071360736.db2.gz LNZCLWSRUXWSMQ-SZYVSPPHSA-N -1 0 677.573 5.235 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)o1 ZINC000408961883 1071405446 /nfs/dbraw/zinc/40/54/46/1071405446.db2.gz PFDZMACIZWFYDD-JAIQZWGSSA-N -1 0 541.379 5.391 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965889 1071413238 /nfs/dbraw/zinc/41/32/38/1071413238.db2.gz JJVHDDSWIZBWGJ-QRVIBDJDSA-N -1 0 597.443 5.410 40 0 KKABRM O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000408962285 1071427632 /nfs/dbraw/zinc/42/76/32/1071427632.db2.gz YAIDKIZNMVLUEB-XKZIYDEJSA-N -1 0 522.966 5.292 40 0 KKABRM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000408960248 1071433684 /nfs/dbraw/zinc/43/36/84/1071433684.db2.gz KDYDVXQXGRKBNJ-UCQKPKSFSA-N -1 0 516.575 5.256 40 0 KKABRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n21 ZINC000408958075 1071441867 /nfs/dbraw/zinc/44/18/67/1071441867.db2.gz VACIABKCOCVDFM-BUDNTJSZSA-N -1 0 756.469 5.998 40 0 KKABRM CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408701706 1071450881 /nfs/dbraw/zinc/45/08/81/1071450881.db2.gz DFWMSFCBALVGRG-UHFFFAOYSA-N -1 0 641.793 5.694 40 0 KKABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000408969637 1071458067 /nfs/dbraw/zinc/45/80/67/1071458067.db2.gz RHQNAKXSBCTGEM-UHFFFAOYSA-N -1 0 528.244 7.385 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4[O-])c(=O)n32)c(OC)c1 ZINC000408976033 1071473389 /nfs/dbraw/zinc/47/33/89/1071473389.db2.gz DSRQEJAHGFPJQO-UTWPHBJQSA-N -1 0 685.394 5.122 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408714727 1071474346 /nfs/dbraw/zinc/47/43/46/1071474346.db2.gz LQJMZYLBBLLCPX-UHFFFAOYSA-N -1 0 537.707 5.156 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 ZINC000408711269 1071502721 /nfs/dbraw/zinc/50/27/21/1071502721.db2.gz ASQXXVLCKSDOAB-UHFFFAOYSA-N -1 0 614.145 5.676 40 0 KKABRM Cc1cc(I)ccc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737048 1071553709 /nfs/dbraw/zinc/55/37/09/1071553709.db2.gz LGAKHQOZDOAIHB-OAQYLSRUSA-N -1 0 782.154 5.991 40 0 KKABRM Cc1ccc(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)cc1C ZINC000408736952 1071554353 /nfs/dbraw/zinc/55/43/53/1071554353.db2.gz KDSSBHCJTYERPB-JOCHJYFZSA-N -1 0 670.285 5.694 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408994455 1071558377 /nfs/dbraw/zinc/55/83/77/1071558377.db2.gz HRSOTWFPMPWSAA-MFCBUNOESA-N -1 0 591.085 5.533 40 0 KKABRM O=C(N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccccc1)OCc1ccccc1 ZINC000408738294 1071609281 /nfs/dbraw/zinc/60/92/81/1071609281.db2.gz REKAVORZXIDCSE-FQEVSTJZSA-N -1 0 642.231 5.078 40 0 KKABRM Cc1sc(NC(=O)[C@@H](Cc2cc(I)c([O-])c(I)c2)NC(=O)OCc2ccccc2)nc1-c1ccccc1 ZINC000408738297 1071609329 /nfs/dbraw/zinc/60/93/29/1071609329.db2.gz RGVHANBGPJPZFR-JOCHJYFZSA-N -1 0 739.373 6.510 40 0 KKABRM C[C@H](NC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000409004029 1071634217 /nfs/dbraw/zinc/63/42/17/1071634217.db2.gz WIAUSNWFTQGEFA-AOMKIAJQSA-N -1 0 670.285 5.316 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1 ZINC000409002052 1071642385 /nfs/dbraw/zinc/64/23/85/1071642385.db2.gz LVBUJVLYBGNAAN-NEPGVILWSA-N -1 0 776.453 7.545 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409001023 1071647541 /nfs/dbraw/zinc/64/75/41/1071647541.db2.gz ZUCCVRNDBIIDAJ-GMPUOFRTSA-N -1 0 686.447 5.888 40 0 KKABRM O=C(N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1 ZINC000409000572 1071649319 /nfs/dbraw/zinc/64/93/19/1071649319.db2.gz XOYIVHMEIMVWLH-AREMUKBSSA-N -1 0 718.329 6.745 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409000198 1071651572 /nfs/dbraw/zinc/65/15/72/1071651572.db2.gz MVBLFVFJKJQSPK-RWTNITNYSA-N -1 0 583.449 5.063 40 0 KKABRM COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998407 1071659667 /nfs/dbraw/zinc/65/96/67/1071659667.db2.gz BFJFYBWXTVVZET-HXUWFJFHSA-N -1 0 706.702 5.740 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000408997789 1071662233 /nfs/dbraw/zinc/66/22/33/1071662233.db2.gz SVXDLPXXOURSSC-CLNXTWJPSA-N -1 0 590.657 5.202 40 0 KKABRM Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1 ZINC000408751243 1071671644 /nfs/dbraw/zinc/67/16/44/1071671644.db2.gz YGFHWSRRMOXKNL-UHFFFAOYSA-N -1 0 778.136 8.580 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1 ZINC000408750698 1071673262 /nfs/dbraw/zinc/67/32/62/1071673262.db2.gz QOPQLXQGWAJFAU-UHFFFAOYSA-N -1 0 793.151 8.336 40 0 KKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408750445 1071675566 /nfs/dbraw/zinc/67/55/66/1071675566.db2.gz NASCANCLYFNJNX-DHIUTWEWSA-N -1 0 536.719 7.149 40 0 KKABRM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000408750359 1071677256 /nfs/dbraw/zinc/67/72/56/1071677256.db2.gz LUPRRUPLUBDDRV-GOTSBHOMSA-N -1 0 530.671 6.768 40 0 KKABRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)cc1Cl ZINC000408750197 1071678931 /nfs/dbraw/zinc/67/89/31/1071678931.db2.gz LLDBPRBXPXQTQF-SJORKVTESA-N -1 0 518.060 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YZHPMADNNHGRHP-IVQFASICSA-N -1 0 798.652 5.486 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3cc(I)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409023240 1071716380 /nfs/dbraw/zinc/71/63/80/1071716380.db2.gz ZFXHDOQZAMECCR-SJXDCSIJSA-N -1 0 768.626 5.478 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c([O-])c(I)c3)sc2=N1 ZINC000409035353 1071752524 /nfs/dbraw/zinc/75/25/24/1071752524.db2.gz SJDWRMTXDIRCIU-JGZDWKDESA-N -1 0 809.258 5.264 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034685 1071757060 /nfs/dbraw/zinc/75/70/60/1071757060.db2.gz QSUNFRTUXRSSAA-OCDQFKQQSA-N -1 0 751.652 5.642 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)sc2=N1 ZINC000409033969 1071764039 /nfs/dbraw/zinc/76/40/39/1071764039.db2.gz MUBJSYVVTFLKMK-KAEGSSFASA-N -1 0 770.496 6.389 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)sc2=N1 ZINC000409033204 1071770446 /nfs/dbraw/zinc/77/04/46/1071770446.db2.gz NUZJLAARVLNSHS-IVQFASICSA-N -1 0 677.175 5.526 40 0 KKABRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)sc2=N1 ZINC000409032439 1071780641 /nfs/dbraw/zinc/78/06/41/1071780641.db2.gz JLGVQEYVRQXUFH-RISWYLRJSA-N -1 0 806.416 5.285 40 0 KKABRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c([O-])c(Br)c4)c(=O)n32)c1 ZINC000408768755 1071798748 /nfs/dbraw/zinc/79/87/48/1071798748.db2.gz KCONPTMWLPTSDL-MFUBYVTQSA-N -1 0 655.368 5.113 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409044174 1071850300 /nfs/dbraw/zinc/85/03/00/1071850300.db2.gz OFPVLVSFBXQLMS-OKMHPQNISA-N -1 0 721.626 5.634 40 0 KKABRM CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408783368 1071871710 /nfs/dbraw/zinc/87/17/10/1071871710.db2.gz OELHPANRDJTPLW-MXSDBGSPSA-N -1 0 630.504 6.129 40 0 KKABRM Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)S1 ZINC000408794716 1071884490 /nfs/dbraw/zinc/88/44/90/1071884490.db2.gz BCTNZSFFBCNIOP-UHFFFAOYSA-N -1 0 503.623 5.642 40 0 KKABRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)sc2=N1 ZINC000409038435 1071909429 /nfs/dbraw/zinc/90/94/29/1071909429.db2.gz OYFOXDOZCRRNSR-LCQSEVKBSA-N -1 0 621.111 5.507 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409049231 1071966673 /nfs/dbraw/zinc/96/66/73/1071966673.db2.gz YJGZTJPWBIFZFG-FZEVDNDPSA-N -1 0 800.522 6.396 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cc2Cl)cc1 ZINC000409058436 1071987598 /nfs/dbraw/zinc/98/75/98/1071987598.db2.gz OONDAADCRLLFEP-MTJSOVHGSA-N -1 0 500.359 6.512 40 0 KKABRM CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000409079719 1072131339 /nfs/dbraw/zinc/13/13/39/1072131339.db2.gz LYCRIVSUBQTUTE-XKZIYDEJSA-N -1 0 573.509 5.858 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Br)c4[O-])c(=O)n32)cc1 ZINC000409077415 1072156769 /nfs/dbraw/zinc/15/67/69/1072156769.db2.gz DPJGOXJORBZOMK-LYRGBEMXSA-N -1 0 655.368 5.113 40 0 KKABRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000409085494 1072176574 /nfs/dbraw/zinc/17/65/74/1072176574.db2.gz XDXKUEFOYWJSDW-NULZLWRNSA-N -1 0 626.090 5.494 40 0 KKABRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000409085489 1072176604 /nfs/dbraw/zinc/17/66/04/1072176604.db2.gz XDXKUEFOYWJSDW-HRIDGTDGSA-N -1 0 626.090 5.494 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409093200 1072256922 /nfs/dbraw/zinc/25/69/22/1072256922.db2.gz ZFVBIVPPNFYEIG-FSEOGBMLSA-N -1 0 701.979 5.580 40 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KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1cccc2ccccc21 ZINC000409134699 1072489962 /nfs/dbraw/zinc/48/99/62/1072489962.db2.gz PGWJAKPPENOYAY-SSDVNMTOSA-N -1 0 542.407 5.701 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409130196 1072515978 /nfs/dbraw/zinc/51/59/78/1072515978.db2.gz MAGALPMFGOZRTK-OEAKJJBVSA-N -1 0 574.493 6.742 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccccc1Cl ZINC000409138954 1072567148 /nfs/dbraw/zinc/56/71/48/1072567148.db2.gz KJXHBVKWGPLVEY-QGMBQPNBSA-N -1 0 526.792 5.201 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409139051 1072568001 /nfs/dbraw/zinc/56/80/01/1072568001.db2.gz LUHGJLDPZKLWEW-REZTVBANSA-N -1 0 561.237 5.855 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)[O-])c(C)c1 ZINC000409377064 1072626032 /nfs/dbraw/zinc/62/60/32/1072626032.db2.gz FWWPOFKNQWQWAU-YADHBBJMSA-N -1 0 530.360 5.085 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409376253 1072630646 /nfs/dbraw/zinc/63/06/46/1072630646.db2.gz WKKAJOXXZMEQJE-FCHUYYIVSA-N -1 0 530.360 5.030 40 0 KKABRM Cc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409375808 1072631147 /nfs/dbraw/zinc/63/11/47/1072631147.db2.gz PLQATGQWRIVPCK-NHCUHLMSSA-N -1 0 583.437 5.507 40 0 KKABRM Cc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409375807 1072631177 /nfs/dbraw/zinc/63/11/77/1072631177.db2.gz PLQATGQWRIVPCK-LEWJYISDSA-N -1 0 583.437 5.507 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 ZINC000409375665 1072632269 /nfs/dbraw/zinc/63/22/69/1072632269.db2.gz NRKSSQRVNQPTQB-UXHICEINSA-N -1 0 536.751 5.121 40 0 KKABRM Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)c(C)c1 ZINC000409373980 1072640020 /nfs/dbraw/zinc/64/00/20/1072640020.db2.gz JDLOTYMEOBQZHX-UUYOSTAYSA-N -1 0 504.564 5.553 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000409369761 1072656903 /nfs/dbraw/zinc/65/69/03/1072656903.db2.gz GCSYAWQYICHMTJ-VQTJNVASSA-N -1 0 638.300 6.505 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409369343 1072659117 /nfs/dbraw/zinc/65/91/17/1072659117.db2.gz BDYBELMQZIMEGW-QFEZKATASA-N -1 0 637.508 5.356 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc2ccccc21 ZINC000409379058 1072672629 /nfs/dbraw/zinc/67/26/29/1072672629.db2.gz UXVNVUHDAOGZKT-DNQXCXABSA-N -1 0 619.470 6.352 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br ZINC000409378845 1072673014 /nfs/dbraw/zinc/67/30/14/1072673014.db2.gz SHLPESRWHPNTBY-VQTJNVASSA-N -1 0 581.202 5.230 40 0 KKABRM CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])c1 ZINC000409378287 1072676849 /nfs/dbraw/zinc/67/68/49/1072676849.db2.gz ONSGSLIXIUDYTG-FCHUYYIVSA-N -1 0 641.473 5.375 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1Cl ZINC000409384177 1072681557 /nfs/dbraw/zinc/68/15/57/1072681557.db2.gz BSNAHADWWHEHMS-UXHICEINSA-N -1 0 615.647 5.884 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386752 1072685147 /nfs/dbraw/zinc/68/51/47/1072685147.db2.gz XGPDAEYJUXRAQH-NHDPSOOVSA-N -1 0 587.404 5.003 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)C2=O)o1 ZINC000409384939 1072695272 /nfs/dbraw/zinc/69/52/72/1072695272.db2.gz GUMAUCLTGFDZOO-FSJBWODESA-N -1 0 516.531 5.004 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc2I)cc1 ZINC000409384222 1072699357 /nfs/dbraw/zinc/69/93/57/1072699357.db2.gz BHVMUBAYMXWJKG-QFEZKATASA-N -1 0 654.482 5.190 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)o1 ZINC000409384326 1072700971 /nfs/dbraw/zinc/70/09/71/1072700971.db2.gz BDPKOYDGLYRCCX-SRZZPIQSSA-N -1 0 557.964 5.242 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409383350 1072702440 /nfs/dbraw/zinc/70/24/40/1072702440.db2.gz WHYADYBFTZVZSW-UXHICEINSA-N -1 0 571.196 5.775 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1 ZINC000409382934 1072704634 /nfs/dbraw/zinc/70/46/34/1072704634.db2.gz YMPMZWLYMGJYKW-UHFFFAOYSA-N -1 0 519.066 6.600 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409382172 1072707960 /nfs/dbraw/zinc/70/79/60/1072707960.db2.gz LWXKUNDLTUJKGX-YSMPRRRNSA-N -1 0 698.535 5.588 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(Br)c1 ZINC000409381075 1072714599 /nfs/dbraw/zinc/71/45/99/1072714599.db2.gz ROLPMASAEDZJKK-PMACEKPBSA-N -1 0 648.306 5.961 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)cc1C ZINC000409380934 1072715462 /nfs/dbraw/zinc/71/54/62/1072715462.db2.gz KDMCRKYAGLUVIT-UHFFFAOYSA-N -1 0 507.011 6.802 40 0 KKABRM COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409380919 1072715553 /nfs/dbraw/zinc/71/55/53/1072715553.db2.gz PXSDJRIJJYYNDA-RTWAWAEBSA-N -1 0 611.228 5.239 40 0 KKABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1C ZINC000409380249 1072718101 /nfs/dbraw/zinc/71/81/01/1072718101.db2.gz AKVABQDUISJZAN-FGZHOGPDSA-N -1 0 530.360 5.085 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 ZINC000409380527 1072718243 /nfs/dbraw/zinc/71/82/43/1072718243.db2.gz NETLNNJBGFVBAF-VQTJNVASSA-N -1 0 603.855 5.852 40 0 KKABRM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cc(Cl)ccc1Cl ZINC000409175041 1072718744 /nfs/dbraw/zinc/71/87/44/1072718744.db2.gz YLLJWJMLZXYEJO-UHFFFAOYSA-N -1 0 525.357 5.614 40 0 KKABRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409379777 1072721822 /nfs/dbraw/zinc/72/18/22/1072721822.db2.gz ZSILPDGDLAAPBX-HMAPJEAMSA-N -1 0 650.491 5.016 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c1 ZINC000409174191 1072723752 /nfs/dbraw/zinc/72/37/52/1072723752.db2.gz TUEBBAIWCKBANJ-JGCGQSQUSA-N -1 0 617.749 5.574 40 0 KKABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1Cl ZINC000409173844 1072725138 /nfs/dbraw/zinc/72/51/38/1072725138.db2.gz NYDHTMFVFATTMH-JMIUGGIZSA-N -1 0 531.373 5.935 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1 ZINC000409389314 1072732927 /nfs/dbraw/zinc/73/29/27/1072732927.db2.gz XXGOOHSVDJKVRE-UXHICEINSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000409388769 1072735610 /nfs/dbraw/zinc/73/56/10/1072735610.db2.gz WWFOVQDTYZQFGC-VQTJNVASSA-N -1 0 581.202 5.230 40 0 KKABRM O=C([O-])[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000409388778 1072735622 /nfs/dbraw/zinc/73/56/22/1072735622.db2.gz WYGBYIGDMVAMEG-WOJBJXKFSA-N -1 0 536.751 5.121 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000409388772 1072735629 /nfs/dbraw/zinc/73/56/29/1072735629.db2.gz WYGBYIGDMVAMEG-PMACEKPBSA-N -1 0 536.751 5.121 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388377 1072738464 /nfs/dbraw/zinc/73/84/64/1072738464.db2.gz UUGVYVBWLDMAEO-VXKWHMMOSA-N -1 0 597.464 5.761 40 0 KKABRM COc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409388372 1072738515 /nfs/dbraw/zinc/73/85/15/1072738515.db2.gz UNKRRRDGFVMYDL-SFTDATJTSA-N -1 0 599.436 5.207 40 0 KKABRM CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409387987 1072739392 /nfs/dbraw/zinc/73/93/92/1072739392.db2.gz SQZIPEZGDJPUQZ-FCHUYYIVSA-N -1 0 530.360 5.030 40 0 KKABRM O=C([O-])[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 ZINC000409388271 1072739433 /nfs/dbraw/zinc/73/94/33/1072739433.db2.gz VFYNINXLCQCDDH-UXHICEINSA-N -1 0 581.202 5.230 40 0 KKABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)o1 ZINC000409387930 1072741394 /nfs/dbraw/zinc/74/13/94/1072741394.db2.gz YQJINXANGKWWHC-KEBDBYFISA-N -1 0 651.285 6.105 40 0 KKABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409399622 1072748602 /nfs/dbraw/zinc/74/86/02/1072748602.db2.gz KFWAKAIAQYDCNO-ZDLGFXPLSA-N -1 0 633.835 5.251 40 0 KKABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409401991 1072779369 /nfs/dbraw/zinc/77/93/69/1072779369.db2.gz UUASMGRYFKNIPP-ZDLGFXPLSA-N -1 0 678.286 5.360 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c1 ZINC000409412606 1072787140 /nfs/dbraw/zinc/78/71/40/1072787140.db2.gz YNSBPGWWEJYXHJ-UHFFFAOYSA-N -1 0 521.038 6.589 40 0 KKABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)cc1 ZINC000409412377 1072787463 /nfs/dbraw/zinc/78/74/63/1072787463.db2.gz VORPIYQAFIGNLP-UHFFFAOYSA-N -1 0 600.118 5.819 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c(C)c1 ZINC000409412427 1072787493 /nfs/dbraw/zinc/78/74/93/1072787493.db2.gz WQUSSEWZWOHDIZ-OAQYLSRUSA-N -1 0 562.091 6.501 40 0 KKABRM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000409412346 1072789337 /nfs/dbraw/zinc/78/93/37/1072789337.db2.gz UUTXHTVUBFVDTA-KRWDZBQOSA-N -1 0 500.020 5.230 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 ZINC000409182497 1072789686 /nfs/dbraw/zinc/78/96/86/1072789686.db2.gz LYJOKXNZLDWBNA-UHFFFAOYSA-N -1 0 525.479 5.983 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)cc1 ZINC000409412165 1072790663 /nfs/dbraw/zinc/79/06/63/1072790663.db2.gz SLEWCPGWWNNGHT-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)ccc1Cl ZINC000409412004 1072791168 /nfs/dbraw/zinc/79/11/68/1072791168.db2.gz PLBGEXPGLPMSAJ-UHFFFAOYSA-N -1 0 624.955 6.809 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)cc1C ZINC000409411818 1072792164 /nfs/dbraw/zinc/79/21/64/1072792164.db2.gz ZZNITUBFIHABTL-UHFFFAOYSA-N -1 0 523.507 6.074 40 0 KKABRM Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)cc1 ZINC000409411681 1072793291 /nfs/dbraw/zinc/79/32/91/1072793291.db2.gz ZBTQXGPMBRDAON-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000409411581 1072795009 /nfs/dbraw/zinc/79/50/09/1072795009.db2.gz JRULUKXSQABKCF-UHFFFAOYSA-N -1 0 638.089 6.830 40 0 KKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000409411207 1072796628 /nfs/dbraw/zinc/79/66/28/1072796628.db2.gz UUEJQBMLVHDKIK-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c(C)c1 ZINC000409411134 1072798193 /nfs/dbraw/zinc/79/81/93/1072798193.db2.gz DAAQOINCEREYGN-UHFFFAOYSA-N -1 0 523.079 7.161 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)cc1 ZINC000409410229 1072805747 /nfs/dbraw/zinc/80/57/47/1072805747.db2.gz LOPGYAXWLGHMTC-UHFFFAOYSA-N -1 0 584.119 6.119 40 0 KKABRM COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)cc1OC ZINC000409409870 1072808543 /nfs/dbraw/zinc/80/85/43/1072808543.db2.gz RNHXDKWGYFUPBO-UHFFFAOYSA-N -1 0 660.568 5.345 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)cc1 ZINC000409409315 1072810264 /nfs/dbraw/zinc/81/02/64/1072810264.db2.gz HIIUBUUYWCUMDT-UHFFFAOYSA-N -1 0 523.079 6.994 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)c(C)c1 ZINC000409179070 1072811900 /nfs/dbraw/zinc/81/19/00/1072811900.db2.gz JSAZDHJIIFSREE-UHFFFAOYSA-N -1 0 509.480 6.283 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)cc1 ZINC000409409292 1072812207 /nfs/dbraw/zinc/81/22/07/1072812207.db2.gz GWJNTVPNLOQZRQ-UHFFFAOYSA-N -1 0 540.810 5.615 40 0 KKABRM CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1 ZINC000409408878 1072813165 /nfs/dbraw/zinc/81/31/65/1072813165.db2.gz DWBQNZOMWVQOHZ-UHFFFAOYSA-N -1 0 500.020 5.150 40 0 KKABRM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)cc2)cc1 ZINC000409408335 1072816150 /nfs/dbraw/zinc/81/61/50/1072816150.db2.gz BTOCALXIMJKIFF-UHFFFAOYSA-N -1 0 590.510 6.156 40 0 KKABRM Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2C)c1 ZINC000409408346 1072816272 /nfs/dbraw/zinc/81/62/72/1072816272.db2.gz BYORCSLZBZLVSX-UHFFFAOYSA-N -1 0 599.734 6.619 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000409178605 1072816288 /nfs/dbraw/zinc/81/62/88/1072816288.db2.gz HBAWWGHVPASGGD-SANMLTNESA-N -1 0 564.714 5.013 40 0 KKABRM CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)cc2)cc1 ZINC000409407822 1072819702 /nfs/dbraw/zinc/81/97/02/1072819702.db2.gz AEWVEAXUUOUDKZ-UHFFFAOYSA-N -1 0 593.727 5.864 40 0 KKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)o1 ZINC000409195837 1072835782 /nfs/dbraw/zinc/83/57/82/1072835782.db2.gz QYYZPFBUMGMOHC-ODLFYWEKSA-N -1 0 527.352 5.082 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)c1 ZINC000409190855 1072867555 /nfs/dbraw/zinc/86/75/55/1072867555.db2.gz XAINXLKAQHLBBF-CIAFOILYSA-N -1 0 500.359 6.512 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409190038 1072872346 /nfs/dbraw/zinc/87/23/46/1072872346.db2.gz VCJIRGVSUPAONS-CIAFOILYSA-N -1 0 530.385 6.520 40 0 KKABRM O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O ZINC000409203979 1072908027 /nfs/dbraw/zinc/90/80/27/1072908027.db2.gz ANXFNIYNKBWRPN-OMCISZLKSA-N -1 0 604.660 5.003 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409203402 1072909979 /nfs/dbraw/zinc/90/99/79/1072909979.db2.gz XUBTYHSKPSLBOU-WSDLNYQXSA-N -1 0 588.863 7.019 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409202819 1072912468 /nfs/dbraw/zinc/91/24/68/1072912468.db2.gz SQGUWKGICASQRD-WSDLNYQXSA-N -1 0 635.863 6.861 40 0 KKABRM CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H](C(=O)[O-])COC2(C)C)c2ccccc21 ZINC001350724093 1072919418 /nfs/dbraw/zinc/91/94/18/1072919418.db2.gz BVOXZEOINKCAMZ-IGYGKHONSA-N -1 0 653.732 5.922 40 0 KKABRM CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@H](C(=O)[O-])COC2(C)C)c2ccccc21 ZINC001350724094 1072919461 /nfs/dbraw/zinc/91/94/61/1072919461.db2.gz BVOXZEOINKCAMZ-VEEOACQBSA-N -1 0 653.732 5.922 40 0 KKABRM CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409217234 1072943667 /nfs/dbraw/zinc/94/36/67/1072943667.db2.gz TYSGIRFXZJJVQR-REZTVBANSA-N -1 0 512.765 5.206 40 0 KKABRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2I)cc1 ZINC000409212796 1072957294 /nfs/dbraw/zinc/95/72/94/1072957294.db2.gz QONHCDRYJVDPOL-SRZZPIQSSA-N -1 0 591.810 6.463 40 0 KKABRM O=C1S/C(=C/c2cc(I)c([O-])c(I)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409209479 1072968161 /nfs/dbraw/zinc/96/81/61/1072968161.db2.gz FRHACPZXLLOAIB-AWNIVKPZSA-N -1 0 583.572 5.496 40 0 KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)o1 ZINC000409226064 1072976620 /nfs/dbraw/zinc/97/66/20/1072976620.db2.gz RSKFXTUHQWPQML-NHDPSOOVSA-N -1 0 526.364 5.635 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409229142 1073022229 /nfs/dbraw/zinc/02/22/29/1073022229.db2.gz KGHBFKOPJAODGC-LPYMAVHISA-N -1 0 506.942 5.109 40 0 KKABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)c1 ZINC000409228687 1073026636 /nfs/dbraw/zinc/02/66/36/1073026636.db2.gz CNXWWPFZYMFLTE-UDWIEESQSA-N -1 0 527.758 5.477 40 0 KKABRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)cc2Cl)cc1 ZINC000409233530 1073054527 /nfs/dbraw/zinc/05/45/27/1073054527.db2.gz SSSBKHZSQAAGQE-UFFVCSGVSA-N -1 0 575.401 6.085 40 0 KKABRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 ZINC000409233163 1073057382 /nfs/dbraw/zinc/05/73/82/1073057382.db2.gz RHHXJYGAUUWSOU-CVKSISIWSA-N -1 0 573.026 6.445 40 0 KKABRM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000409232744 1073059684 /nfs/dbraw/zinc/05/96/84/1073059684.db2.gz PHDBSDGVNVEQFI-YDZHTSKRSA-N -1 0 751.315 5.267 40 0 KKABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409230920 1073067639 /nfs/dbraw/zinc/06/76/39/1073067639.db2.gz GZARMXMSQPZAHE-LPYMAVHISA-N -1 0 598.393 5.060 40 0 KKABRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409246414 1073076880 /nfs/dbraw/zinc/07/68/80/1073076880.db2.gz IBZZHGNXUPUBFR-WSDLNYQXSA-N -1 0 587.437 5.954 40 0 KKABRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409246214 1073079826 /nfs/dbraw/zinc/07/98/26/1073079826.db2.gz GLUGSIHLHUGKNF-YDZHTSKRSA-N -1 0 674.469 5.261 40 0 KKABRM COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409242110 1073099096 /nfs/dbraw/zinc/09/90/96/1073099096.db2.gz MAPUWXWRPUFLFI-WSDLNYQXSA-N -1 0 506.942 5.027 40 0 KKABRM Cc1cc(C)c2c(c1)[C@H]([C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC001542978870 1073173551 /nfs/dbraw/zinc/17/35/51/1073173551.db2.gz MSVPKXTXGBHUFI-GKYRZQBGSA-N -1 0 637.669 7.466 40 0 KKABRM CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] ZINC001569997710 1073197846 /nfs/dbraw/zinc/19/78/46/1073197846.db2.gz XIQFIBYNKGFJIX-SXBPZAMBSA-N -1 0 500.720 6.695 40 0 KKABRM CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc([N-]S(=O)(=O)c4cccc5cccnc54)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004149994 1073201387 /nfs/dbraw/zinc/20/13/87/1073201387.db2.gz DTPHVVXDPOCBTF-OCMPHFAYSA-N -1 0 570.781 5.050 40 0 biogenic,in-vitro KKABRM CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-] ZINC000008035412 1073202697 /nfs/dbraw/zinc/20/26/97/1073202697.db2.gz IECPWNUMDGFDKC-BNZMJDHZSA-N -1 0 516.719 5.666 40 0 KKABRM CCOc1cc(C=C2SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000035042850 1073209353 /nfs/dbraw/zinc/20/93/53/1073209353.db2.gz KUSLEXWVGCPTDR-ZMOGYAJESA-N -1 0 523.010 6.407 40 0 KKABRM CCOc1cc(C=C2SC(Nc3ccccc3C(=O)[O-])=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000035042847 1073209375 /nfs/dbraw/zinc/20/93/75/1073209375.db2.gz ZDGAXQHNRHFVTL-OEAKJJBVSA-N -1 0 508.983 6.098 40 0 KKABRM COC(=O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000059399237 193896679 /nfs/dbraw/zinc/89/66/79/193896679.db2.gz FVMXWBDOMBDOJN-JLBZDQGGSA-N -1 0 586.153 8.507 40 0 in-vitro KKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)o1 ZINC000224512572 193955766 /nfs/dbraw/zinc/95/57/66/193955766.db2.gz DFWJEQHIFKNJDR-BJKOFHAPSA-N -1 0 534.435 6.288 40 0 KKABRM CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@H]3[C@H]12 ZINC000118913946 291906187 /nfs/dbraw/zinc/90/61/87/291906187.db2.gz QZUORFHTBYGMJJ-ASRMSKCZSA-N -1 0 534.690 5.161 40 0 biogenic,in-vitro KKABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408634771 195481992 /nfs/dbraw/zinc/48/19/92/195481992.db2.gz UHKWXBXDVZCILC-XKZIYDEJSA-N -1 0 573.852 6.958 40 0 KKABRM O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Br ZINC000409231342 195507043 /nfs/dbraw/zinc/50/70/43/195507043.db2.gz CCCMHCNQPQMOKX-VIZOYTHASA-N -1 0 604.660 5.003 40 0 KKABRM C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc([N-]S(=O)(=O)c4c(Cl)cccc4Cl)nc3[C@@H](C)[C@H]21 ZINC000003839999 291983413 /nfs/dbraw/zinc/98/34/13/291983413.db2.gz JIRUWGVDVQEUGX-QONJTOSESA-N -1 0 515.484 5.504 40 0 biogenic,in-vitro KKABRM CCOc1cc(NC(=O)c2ccccc2Cl)c(OCC)cc1[N-]S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000000928864 551580871 /nfs/dbraw/zinc/58/08/71/551580871.db2.gz GAWHERFOJVAQBB-XGCWNURASA-N -1 0 549.089 5.527 40 0 KKABRM CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000001324586 551642580 /nfs/dbraw/zinc/64/25/80/551642580.db2.gz UPXAPVBFKSOIIB-UHFFFAOYSA-N -1 0 598.313 6.062 40 0 KKABRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000002185298 551786419 /nfs/dbraw/zinc/78/64/19/551786419.db2.gz ZQCKAAXLBDSUKK-GBIJUZDQSA-N -1 0 594.620 5.033 40 0 KKABRM CSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c([O-])c1Br)Nc1ccccc1-2 ZINC000003057410 552281195 /nfs/dbraw/zinc/28/11/95/552281195.db2.gz YODNHYDWBVWOCM-OAHLLOKOSA-N -1 0 575.080 5.757 40 0 KKABRM Cc1nc2c(oc3nc(-c4ccco4)c4c(c32)CC(C)(C)OC4)c(-c2ccc(Br)cc2)c1C(=O)[O-] ZINC000003144122 552296374 /nfs/dbraw/zinc/29/63/74/552296374.db2.gz LREXEQWHNNEBEC-UHFFFAOYSA-N -1 0 533.378 6.923 40 0 KKABRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccccc1Cl ZINC000003328333 552357895 /nfs/dbraw/zinc/35/78/95/552357895.db2.gz BEDTYFGRNXRRFH-UHFFFAOYSA-N -1 0 533.835 5.989 40 0 KKABRM O=C([O-])[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1 ZINC000004262053 552454087 /nfs/dbraw/zinc/45/40/87/552454087.db2.gz LNKKPRSYVVUBTR-SANMLTNESA-N -1 0 502.567 5.075 40 0 KKABRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000004293322 552456983 /nfs/dbraw/zinc/45/69/83/552456983.db2.gz RHZKIDADPZWQRJ-WNJJXGMVSA-N -1 0 610.070 5.245 40 0 KKABRM CCOc1cc(NC(=O)c2ccccc2C(=O)[O-])c(OCC)cc1NC(=O)c1ccccc1Br ZINC000004647564 552470851 /nfs/dbraw/zinc/47/08/51/552470851.db2.gz KBYHUMLYTLWTBQ-UHFFFAOYSA-N -1 0 527.371 5.449 40 0 KKABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000006489033 552595140 /nfs/dbraw/zinc/59/51/40/552595140.db2.gz IRHKDLUEMAOPDB-LYRGBEMXSA-N -1 0 583.449 5.063 40 0 KKABRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc(OC)c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009076199 553207646 /nfs/dbraw/zinc/20/76/46/553207646.db2.gz AMQXICBZAUZORP-QIBDARBMSA-N -1 0 506.558 5.077 40 0 KKABRM CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000010112326 553328752 /nfs/dbraw/zinc/32/87/52/553328752.db2.gz UMMHZCSZNSYUCV-UHFFFAOYSA-N -1 0 501.004 5.495 40 0 KKABRM CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000014154657 553504360 /nfs/dbraw/zinc/50/43/60/553504360.db2.gz DBANUNLRBQWWEC-UHFFFAOYSA-N -1 0 500.020 5.231 40 0 KKABRM Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000014154482 553504373 /nfs/dbraw/zinc/50/43/73/553504373.db2.gz JVSZNSYNHIVVTH-UHFFFAOYSA-N -1 0 503.089 5.729 40 0 KKABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000014155005 553504774 /nfs/dbraw/zinc/50/47/74/553504774.db2.gz RBKVQHWOHRGACG-UHFFFAOYSA-N -1 0 523.079 7.161 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c1C ZINC000014155616 553505388 /nfs/dbraw/zinc/50/53/88/553505388.db2.gz KWUOXPSDSVXXQY-UHFFFAOYSA-N -1 0 514.047 5.396 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1C ZINC000014155850 553505515 /nfs/dbraw/zinc/50/55/15/553505515.db2.gz YXBTXSZZMNUSBR-UHFFFAOYSA-N -1 0 507.837 6.081 40 0 KKABRM Cc1ccc(C(NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000015721663 553534739 /nfs/dbraw/zinc/53/47/39/553534739.db2.gz OOWKUTRZJDOGPF-NDEPHWFRSA-N -1 0 522.601 5.173 40 0 KKABRM O=C([O-])[C@H](CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000016385446 553562060 /nfs/dbraw/zinc/56/20/60/553562060.db2.gz VVPVAJLRTKASJG-INIZCTEOSA-N -1 0 508.189 5.477 40 0 KKABRM CC(C)(C)c1cc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc(C(=O)[O-])cc2)cc(C(C)(C)C)c1O ZINC000016711358 553574743 /nfs/dbraw/zinc/57/47/43/553574743.db2.gz RDMIJMMRSIJPDA-OVXWJCGASA-N -1 0 514.691 7.496 40 0 KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000019931480 553635135 /nfs/dbraw/zinc/63/51/35/553635135.db2.gz RBBPLFMLQUNOFQ-UHFFFAOYSA-N -1 0 511.028 5.475 40 0 KKABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000071788164 553637996 /nfs/dbraw/zinc/63/79/96/553637996.db2.gz XVDJDZSADBCCPL-BHVANESWSA-N -1 0 613.779 8.436 40 0 KKABRM CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O ZINC000072332819 553649971 /nfs/dbraw/zinc/64/99/71/553649971.db2.gz TWGOHGMLYBHACF-ZKRXMILSSA-N -1 0 556.784 7.180 40 0 KKABRM CCc1ccc(CCOc2ccc(-c3cc(C[C@@H]4SC(=O)[N-]C4=O)ccc3OCCc3ccc(CC)cn3)cc2)nc1 ZINC000077292399 553659744 /nfs/dbraw/zinc/65/97/44/553659744.db2.gz VWPCWJMGWMWSGX-YTTGMZPUSA-N -1 0 581.738 6.406 40 0 in-vitro KKABRM CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000020048288 553670481 /nfs/dbraw/zinc/67/04/81/553670481.db2.gz MTDQMEIILVPXEB-QHCPKHFHSA-N -1 0 521.060 5.667 40 0 KKABRM Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000020049801 553670831 /nfs/dbraw/zinc/67/08/31/553670831.db2.gz MAFZJJLPFZPKDO-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)c1 ZINC000020061224 553674658 /nfs/dbraw/zinc/67/46/58/553674658.db2.gz DFWOAMXICSABBJ-UHFFFAOYSA-N -1 0 507.033 5.030 40 0 KKABRM O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000020765845 553697156 /nfs/dbraw/zinc/69/71/56/553697156.db2.gz LFGSQHQQQXTTKH-UHFFFAOYSA-N -1 0 519.022 6.526 40 0 KKABRM O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc21 ZINC000020765842 553697267 /nfs/dbraw/zinc/69/72/67/553697267.db2.gz ZFJYBCMVVIRZEM-UHFFFAOYSA-N -1 0 500.645 6.232 40 0 KKABRM CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1Cl)CCC2 ZINC000096305956 553749105 /nfs/dbraw/zinc/74/91/05/553749105.db2.gz ZTWXCGCPTXURPX-UHFFFAOYSA-N -1 0 505.017 5.120 40 0 KKABRM CCc1cccc(C)c1NC(=O)[C@@H](Sc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1)c1ccccc1 ZINC000022861133 553763227 /nfs/dbraw/zinc/76/32/27/553763227.db2.gz NCYDSOXZZKBNRN-NSVAZKTRSA-N -1 0 528.674 6.635 40 0 KKABRM CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000097942939 553768085 /nfs/dbraw/zinc/76/80/85/553768085.db2.gz QGUUDBBSUGWPKG-XAJMEMKASA-N -1 0 536.466 6.151 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCC1 ZINC000026115243 553816201 /nfs/dbraw/zinc/81/62/01/553816201.db2.gz CGKHICXXSVOAPL-UHFFFAOYSA-N -1 0 503.045 5.891 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 ZINC000026116562 553816579 /nfs/dbraw/zinc/81/65/79/553816579.db2.gz NPMCSPMDMRHHAV-UHFFFAOYSA-N -1 0 517.072 6.281 40 0 KKABRM CSc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCCC1 ZINC000026120770 553817817 /nfs/dbraw/zinc/81/78/17/553817817.db2.gz HRQYXZZCSYYZLZ-UHFFFAOYSA-N -1 0 506.999 5.898 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c(C)c1 ZINC000030866292 553859789 /nfs/dbraw/zinc/85/97/89/553859789.db2.gz DUTKZTHQIHUQAH-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM CCc1c(Cl)cc(NC(=O)[C@@H](CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c([O-])c1Cl ZINC000031494657 553861571 /nfs/dbraw/zinc/86/15/71/553861571.db2.gz LFDFDMAPABBGSE-JOCHJYFZSA-N -1 0 508.530 8.433 40 0 KKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000032116395 553864768 /nfs/dbraw/zinc/86/47/68/553864768.db2.gz ACXINOUVVVAWHP-UHFFFAOYSA-N -1 0 505.977 6.736 40 0 KKABRM O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116762 553865258 /nfs/dbraw/zinc/86/52/58/553865258.db2.gz OFUWYDTYCJAVSV-FPYGCLRLSA-N -1 0 504.167 6.922 40 0 KKABRM CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000097981452 553994090 /nfs/dbraw/zinc/99/40/90/553994090.db2.gz SKNGQCCKQAEXMC-VPVZTASZSA-N -1 0 542.101 5.990 40 0 KKABRM COC(=O)c1c2c(sc1NC(=S)N1CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC1)CCCCCC2 ZINC000098007370 554063738 /nfs/dbraw/zinc/06/37/38/554063738.db2.gz JJLGCHHYOKHUNF-UHFFFAOYSA-N -1 0 612.749 5.200 40 0 KKABRM COc1ccc([C@H]2c3cc(Br)cc(C(=O)[O-])c3N[C@@H](c3ccc(C(C)(C)C)cc3)[C@H]2C)cc1OC ZINC000098007950 554065040 /nfs/dbraw/zinc/06/50/40/554065040.db2.gz NIOOZSSPBISDDD-MEMLUFBQSA-N -1 0 538.482 7.397 40 0 KKABRM CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000098008266 554067258 /nfs/dbraw/zinc/06/72/58/554067258.db2.gz VFQXAEDLBUYPEB-IBGZPJMESA-N -1 0 735.860 6.197 40 0 KKABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc1)[C@H]2C(=O)[O-] ZINC000035898165 554091998 /nfs/dbraw/zinc/09/19/98/554091998.db2.gz KRTOWQRBZPPUDW-KIZRIRGWSA-N -1 0 523.438 5.426 40 0 KKABRM COC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000098046279 554137359 /nfs/dbraw/zinc/13/73/59/554137359.db2.gz KNHVLPSWVJNGEI-UHFFFAOYSA-N -1 0 562.669 6.766 40 0 KKABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 ZINC000100007888 554179070 /nfs/dbraw/zinc/17/90/70/554179070.db2.gz KAJZLBLVQOOQRM-UHFFFAOYSA-N -1 0 526.739 5.030 40 0 KKABRM COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000100007830 554179095 /nfs/dbraw/zinc/17/90/95/554179095.db2.gz LICHQUSGUZBBMX-GORDUTHDSA-N -1 0 548.640 5.098 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000100008681 554180018 /nfs/dbraw/zinc/18/00/18/554180018.db2.gz MKHQKSKBSJMVFV-UHFFFAOYSA-N -1 0 587.087 5.952 40 0 KKABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 ZINC000100008780 554180362 /nfs/dbraw/zinc/18/03/62/554180362.db2.gz YSBQWAAYSVSZFD-UHFFFAOYSA-N -1 0 558.635 5.950 40 0 KKABRM CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1 ZINC000100008991 554180605 /nfs/dbraw/zinc/18/06/05/554180605.db2.gz SULKPISNNZXNGA-VMPITWQZSA-N -1 0 526.250 5.560 40 0 KKABRM Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000100092906 554213543 /nfs/dbraw/zinc/21/35/43/554213543.db2.gz LHVUSXLKJLEZAX-UHFFFAOYSA-N -1 0 562.094 5.564 40 0 KKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)cc2)cc1C ZINC000100093786 554214378 /nfs/dbraw/zinc/21/43/78/554214378.db2.gz HHARNBPUXSJUHF-MUUNZHRXSA-N -1 0 612.129 5.353 40 0 KKABRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1 ZINC000100308578 554297244 /nfs/dbraw/zinc/29/72/44/554297244.db2.gz KBFSXKVEJQHOGU-UHFFFAOYSA-N -1 0 524.440 6.387 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cc(I)ccc1Cl ZINC000100309069 554298250 /nfs/dbraw/zinc/29/82/50/554298250.db2.gz KMJKFTDAEBXASU-UHFFFAOYSA-N -1 0 569.580 6.473 40 0 KKABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1Cl ZINC000100309299 554298444 /nfs/dbraw/zinc/29/84/44/554298444.db2.gz TUFDWPGKAVQFBW-UHFFFAOYSA-N -1 0 546.830 6.142 40 0 KKABRM COc1ccc(C(=O)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1Br ZINC000100309407 554298458 /nfs/dbraw/zinc/29/84/58/554298458.db2.gz USJSNTHUBRFAFU-UHFFFAOYSA-N -1 0 518.161 5.986 40 0 KKABRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc(COc2ccccc2)c1 ZINC000100309319 554298462 /nfs/dbraw/zinc/29/84/62/554298462.db2.gz GMXJKUDSZGWEAN-UHFFFAOYSA-N -1 0 574.456 6.669 40 0 KKABRM Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c(Cl)c1 ZINC000100310152 554299998 /nfs/dbraw/zinc/29/99/98/554299998.db2.gz KUNOANUGDDKMSY-UHFFFAOYSA-N -1 0 516.804 6.052 40 0 KKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc(I)c1 ZINC000100311383 554300884 /nfs/dbraw/zinc/30/08/84/554300884.db2.gz OALTVYHECBLYRF-UHFFFAOYSA-N -1 0 535.135 5.820 40 0 KKABRM O=C([O-])/C(=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000044137646 554301253 /nfs/dbraw/zinc/30/12/53/554301253.db2.gz SNZVUOHPCPNJIP-MTDXEUNCSA-N -1 0 509.558 6.197 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000044849360 554304892 /nfs/dbraw/zinc/30/48/92/554304892.db2.gz GWLXMTHTJRCVBR-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000044849364 554304911 /nfs/dbraw/zinc/30/49/11/554304911.db2.gz GWLXMTHTJRCVBR-MUUNZHRXSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c2ccccc2)cc1 ZINC000044880978 554307568 /nfs/dbraw/zinc/30/75/68/554307568.db2.gz RPZYVFODNKXREC-NDEPHWFRSA-N -1 0 519.066 6.585 40 0 KKABRM Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000044945914 554309970 /nfs/dbraw/zinc/30/99/70/554309970.db2.gz JZMZQNOOUYYNNG-UHFFFAOYSA-N -1 0 509.031 5.182 40 0 KKABRM CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2OC)cc1 ZINC000044949499 554310779 /nfs/dbraw/zinc/31/07/79/554310779.db2.gz BBWCBGIGAYFUKM-HSZRJFAPSA-N -1 0 505.061 5.967 40 0 KKABRM CCOc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000100344945 554329643 /nfs/dbraw/zinc/32/96/43/554329643.db2.gz IRONZAVYENYPLI-UHFFFAOYSA-N -1 0 575.525 6.597 40 0 KKABRM COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053298671 554332740 /nfs/dbraw/zinc/33/27/40/554332740.db2.gz QLJGOAPPYXYBAK-QRVIBDJDSA-N -1 0 509.967 5.862 40 0 KKABRM [O-]c1c(Br)cc(C[NH+](Cc2cc(Br)c([O-])c(Br)c2)C2CCCCC2)cc1Br ZINC000057678897 554364367 /nfs/dbraw/zinc/36/43/67/554364367.db2.gz PUMFEPYRTTZELK-UHFFFAOYSA-N -1 0 627.009 7.483 40 0 in-vitro KKABRM O=C(C(=C([O-])c1cccs1)[C@@H](Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000100538462 554412508 /nfs/dbraw/zinc/41/25/08/554412508.db2.gz ZQKPSUBOTHMMJH-YADHBBJMSA-N -1 0 522.375 7.992 40 0 KKABRM CO[C@@H](CC(=O)[O-])C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C ZINC000059614206 554412993 /nfs/dbraw/zinc/41/29/93/554412993.db2.gz WXRUMNYOLOVRFD-VSGBNLITSA-N -1 0 572.677 6.968 40 0 in-vitro KKABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 ZINC000100542598 554413381 /nfs/dbraw/zinc/41/33/81/554413381.db2.gz FFIMKIQLHTWBPI-JWGURIENSA-N -1 0 583.489 5.116 40 0 KKABRM CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)c2)cc1 ZINC000059852475 554451580 /nfs/dbraw/zinc/45/15/80/554451580.db2.gz JOFOJILSRLKGFW-UHFFFAOYSA-N -1 0 547.076 6.922 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059882331 554458227 /nfs/dbraw/zinc/45/82/27/554458227.db2.gz ZUZPUGKDTHIRTM-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059882899 554459240 /nfs/dbraw/zinc/45/92/40/554459240.db2.gz IZFKSAPTLFIZHN-UHFFFAOYSA-N -1 0 607.754 5.564 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059884672 554463081 /nfs/dbraw/zinc/46/30/81/554463081.db2.gz SDJICINONHTXPG-UHFFFAOYSA-N -1 0 614.145 5.600 40 0 KKABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)cc2)n1 ZINC000059923393 554473149 /nfs/dbraw/zinc/47/31/49/554473149.db2.gz FVXPEQIVDNSBDF-UHFFFAOYSA-N -1 0 620.540 5.111 40 0 KKABRM COc1ccccc1[C@H]1CC(c2c(C)nc3ccccc3c2-c2ccc(Cl)cc2)=NN1C(=O)CCC(=O)[O-] ZINC000100857239 554493633 /nfs/dbraw/zinc/49/36/33/554493633.db2.gz CTEBFZBKIOSUFA-RUZDIDTESA-N -1 0 528.008 6.415 40 0 KKABRM CCOc1ccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)[O-])c(Cl)nc2c1 ZINC000100857314 554493746 /nfs/dbraw/zinc/49/37/46/554493746.db2.gz JFYNXWFKKDQGEV-NRFANRHFSA-N -1 0 530.806 5.592 40 0 KKABRM Cc1cccc(C)c1-n1c(=O)c2[n-][nH]n(CC(=O)N3N=C4C(=Cc5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)c=2c1=O ZINC000100859925 554494661 /nfs/dbraw/zinc/49/46/61/554494661.db2.gz SIHCFOWGAZVRBA-BNLNTCDBSA-N -1 0 572.669 5.420 40 0 KKABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OCc1ccc(C)cc1 ZINC000062715538 554508083 /nfs/dbraw/zinc/50/80/83/554508083.db2.gz UVXCWFYEPCJYFD-OTOIZHKDSA-N -1 0 524.411 5.170 40 0 KKABRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)ccc1N1CCCCC1 ZINC000100920055 554521086 /nfs/dbraw/zinc/52/10/86/554521086.db2.gz MWNJOSWXUUIXIF-URLMMPGGSA-N -1 0 539.698 5.210 40 0 KKABRM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn([C@@H](C)OCC)n2)cc1 ZINC000065740882 554527246 /nfs/dbraw/zinc/52/72/46/554527246.db2.gz SGIUQEOBZRJBIB-QGZVFWFLSA-N -1 0 509.010 5.501 40 0 in-vitro KKABRM COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4[nH]3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988508 554549132 /nfs/dbraw/zinc/54/91/32/554549132.db2.gz AATOPFAIFMKFAE-UHFFFAOYSA-N -1 0 527.558 5.398 40 0 KKABRM COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)n2-c2ccc(C)cc2)cc1 ZINC000101037006 554566271 /nfs/dbraw/zinc/56/62/71/554566271.db2.gz KDYCGXKSEULVCJ-UHFFFAOYSA-N -1 0 615.741 5.190 40 0 KKABRM O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101037263 554566452 /nfs/dbraw/zinc/56/64/52/554566452.db2.gz VUHWBZXQVHSSPH-UHFFFAOYSA-N -1 0 617.134 5.140 40 0 KKABRM O=C(Cn1[nH][n-]c2c(=O)n(-c3cccc(Br)c3)c(=O)c1=2)N1N=C(c2cccc3ccccc32)C[C@H]1c1ccccc1 ZINC000101104239 554639775 /nfs/dbraw/zinc/63/97/75/554639775.db2.gz FGOVVGJWSQIOPC-ZXRKZBAXSA-N -1 0 607.468 5.273 40 0 KKABRM Cc1cc(NC(=O)c2ccc(Br)cc2)c(C(C)C)c(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000101181796 554667350 /nfs/dbraw/zinc/66/73/50/554667350.db2.gz QKLZKHAVUSSTBK-UHFFFAOYSA-N -1 0 522.848 6.325 40 0 KKABRM COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc(C(=O)[O-])cc6)o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000101419574 554766931 /nfs/dbraw/zinc/76/69/31/554766931.db2.gz NAVXDSXCGZVNAB-JLHDDXNDSA-N -1 0 560.631 5.286 40 0 KKABRM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Br)c2[O-])C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000101973078 554861703 /nfs/dbraw/zinc/86/17/03/554861703.db2.gz NJBPUJWHDIVRHV-RZNTYIFUSA-N -1 0 580.176 5.611 40 0 KKABRM CCOc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000102628931 554988737 /nfs/dbraw/zinc/98/87/37/554988737.db2.gz PQAGHHIRWXHUJF-UHFFFAOYSA-N -1 0 584.697 5.485 40 0 KKABRM CC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102937289 555165228 /nfs/dbraw/zinc/16/52/28/555165228.db2.gz JNGFOQBQKYDLNZ-FIBWVYCGSA-N -1 0 517.537 5.475 40 0 KKABRM Cc1c(Cl)cccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102980340 555187432 /nfs/dbraw/zinc/18/74/32/555187432.db2.gz PNIPJUBRKOHMKJ-GGXMVOPNSA-N -1 0 523.972 6.234 40 0 KKABRM O=C([O-])Cc1ccc(OCc2ccccc2Cl)c(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)c1 ZINC000103298883 555355525 /nfs/dbraw/zinc/35/55/25/555355525.db2.gz ZPHCWJCITLFTDW-UHFFFAOYSA-N -1 0 526.995 7.264 40 0 KKABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000103719121 555464896 /nfs/dbraw/zinc/46/48/96/555464896.db2.gz XVDJDZSADBCCPL-PSXMRANNSA-N -1 0 613.779 8.436 40 0 KKABRM O=C([O-])c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl ZINC000103913670 571369604 /nfs/dbraw/zinc/36/96/04/571369604.db2.gz JSXIDWRDPMQILM-MIUGUJGPSA-N -1 0 583.040 6.069 40 0 KKABRM O=C([O-])CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 ZINC000104117596 571374191 /nfs/dbraw/zinc/37/41/91/571374191.db2.gz ZLQPOZAFPKWTQG-MUUNZHRXSA-N -1 0 554.668 5.208 40 0 KKABRM Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)[N-]c4cc(Cl)ccc4Oc4ccccc4)ccc32)cc1 ZINC000104406584 571380912 /nfs/dbraw/zinc/38/09/12/571380912.db2.gz WMOHVDORLNVZON-UHFFFAOYSA-N -1 0 533.049 6.835 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c(C)c1 ZINC000222682972 571383955 /nfs/dbraw/zinc/38/39/55/571383955.db2.gz FRCPOZOFYIRLND-QGZVFWFLSA-N -1 0 501.004 5.020 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(Cl)c(C(=O)[O-])c6)o5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656705 571384119 /nfs/dbraw/zinc/38/41/19/571384119.db2.gz JPCPROVVPUVVQF-SJXDCSIJSA-N -1 0 595.076 5.939 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658116 571384557 /nfs/dbraw/zinc/38/45/57/571384557.db2.gz MPQBOFWWGWAQPR-ZFWDJNJRSA-N -1 0 565.478 5.348 40 0 KKABRM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658131 571384560 /nfs/dbraw/zinc/38/45/60/571384560.db2.gz 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/nfs/dbraw/zinc/41/68/49/571416849.db2.gz BCSWSUCRWQYJJY-SCDVKCJHSA-N -1 0 518.330 5.917 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000107599205 571420362 /nfs/dbraw/zinc/42/03/62/571420362.db2.gz YQQLCTQDRWIPIV-GDLZYMKVSA-N -1 0 577.684 5.424 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)cc1 ZINC000108126674 571422473 /nfs/dbraw/zinc/42/24/73/571422473.db2.gz ORFSPHUQZLBCMH-UHFFFAOYSA-N -1 0 543.925 6.419 40 0 KKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)c1 ZINC000109284253 571428924 /nfs/dbraw/zinc/42/89/24/571428924.db2.gz CMQNXOWLJZQADS-UHFFFAOYSA-N -1 0 604.537 6.464 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1 ZINC000109350551 571429057 /nfs/dbraw/zinc/42/90/57/571429057.db2.gz CULNKCUCUKQUEX-UHFFFAOYSA-N -1 0 543.925 6.419 40 0 KKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000109754622 571429920 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ZINC000408611107 572276433 /nfs/dbraw/zinc/27/64/33/572276433.db2.gz QIHLMJKCAOIWGK-UHFFFAOYSA-N -1 0 507.299 5.328 40 0 KKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1cccc(F)c1 ZINC000408611840 572276667 /nfs/dbraw/zinc/27/66/67/572276667.db2.gz RVOBWJDINVJVRE-UHFFFAOYSA-N -1 0 521.326 5.718 40 0 KKABRM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1OC ZINC000408616023 572278544 /nfs/dbraw/zinc/27/85/44/572278544.db2.gz FCSFADSUWXXUNN-UHFFFAOYSA-N -1 0 622.143 6.000 40 0 KKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)c1 ZINC000408618566 572280162 /nfs/dbraw/zinc/28/01/62/572280162.db2.gz KCEWEUHYFKTWTJ-UHFFFAOYSA-N -1 0 512.075 5.337 40 0 KKABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000408618590 572280191 /nfs/dbraw/zinc/28/01/91/572280191.db2.gz LDEYIFFMAXXYPL-UHFFFAOYSA-N -1 0 514.047 5.492 40 0 KKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)cc1C ZINC000408620664 572281237 /nfs/dbraw/zinc/28/12/37/572281237.db2.gz QEJIUUQQHVWPFY-UHFFFAOYSA-N -1 0 512.075 5.337 40 0 KKABRM COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c(OC)cc1Cl ZINC000408621852 572281867 /nfs/dbraw/zinc/28/18/67/572281867.db2.gz PLAHLQVLQGYADA-UHFFFAOYSA-N -1 0 509.411 5.681 40 0 KKABRM CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@H]3C4=C(CC[C@H](OC(C)(C)C(=O)[O-])C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C ZINC000253387368 572282497 /nfs/dbraw/zinc/28/24/97/572282497.db2.gz PZKGLTOUKKCZGJ-QJRFEALLSA-N -1 0 643.869 7.466 40 0 KKABRM CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000408629878 572285523 /nfs/dbraw/zinc/28/55/23/572285523.db2.gz JPMAFHDGHIROMQ-UHFFFAOYSA-N -1 0 501.004 5.658 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])o1 ZINC000408630490 572286151 /nfs/dbraw/zinc/28/61/51/572286151.db2.gz AIZRLAWANWYLON-BKUYFWCQSA-N -1 0 541.423 6.353 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408630572 572286333 /nfs/dbraw/zinc/28/63/33/572286333.db2.gz BYMDMFFEAWTDGC-YVLHZVERSA-N -1 0 525.808 5.853 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)[O-])o2)c1 ZINC000408630723 572286475 /nfs/dbraw/zinc/28/64/75/572286475.db2.gz ANYVBLZOCBOJLL-AQHIEDMUSA-N -1 0 559.427 6.857 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408630770 572286530 /nfs/dbraw/zinc/28/65/30/572286530.db2.gz AWTUQTPGSYCSPF-WGARJPEWSA-N -1 0 596.492 7.590 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408630777 572286597 /nfs/dbraw/zinc/28/65/97/572286597.db2.gz BAGUUMDPJHENRI-XYGWBWBKSA-N -1 0 554.043 6.953 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)cc(I)c3OC)C(=O)[O-])o2)c1 ZINC000408630778 572286610 /nfs/dbraw/zinc/28/66/10/572286610.db2.gz BBFSMZQNWWPBSG-APSNUPSMSA-N -1 0 666.231 5.189 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3cccc(Cl)c3)C(=O)[O-])n[nH]2)c1 ZINC000408630769 572286617 /nfs/dbraw/zinc/28/66/17/572286617.db2.gz AWQQFDVTGCCLIS-QRVIBDJDSA-N -1 0 523.998 5.939 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)ccc3OC(C)C)C(=O)[O-])n[nH]2)c1 ZINC000408630737 572286641 /nfs/dbraw/zinc/28/66/41/572286641.db2.gz ASSWUNZGGOVMPM-VXLYETTFSA-N -1 0 520.405 5.256 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631010 572286842 /nfs/dbraw/zinc/28/68/42/572286842.db2.gz BPNFTHQVRKNMSV-MSXFZWOLSA-N -1 0 552.439 7.273 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc(Br)ccc3OC(C)C)C(=O)[O-])o2)c1 ZINC000408631116 572286950 /nfs/dbraw/zinc/28/69/50/572286950.db2.gz CDQWWJITMFFWBR-VXLYETTFSA-N -1 0 521.389 5.521 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])o1 ZINC000408631061 572286966 /nfs/dbraw/zinc/28/69/66/572286966.db2.gz BTMMZZXKVLNHBV-ZMFRSBBQSA-N -1 0 567.063 7.129 40 0 KKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1Br ZINC000408631099 572286996 /nfs/dbraw/zinc/28/69/96/572286996.db2.gz BYFSQVZJQVELSJ-MFOYZWKCSA-N -1 0 511.781 5.778 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)[O-])n[nH]1 ZINC000408631187 572287109 /nfs/dbraw/zinc/28/71/09/572287109.db2.gz FTRQNQLVEDYQHF-FBHDLOMBSA-N -1 0 745.764 7.140 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4cccc5ccccc54)c3)C(=O)[O-])o2)c1 ZINC000408631140 572287155 /nfs/dbraw/zinc/28/71/55/572287155.db2.gz CHYXLHKMLKSALR-VYYCAZPPSA-N -1 0 540.597 6.704 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408631253 572287316 /nfs/dbraw/zinc/28/73/16/572287316.db2.gz CPJCPXWKRWYBDE-KSEXSDGBSA-N -1 0 523.998 5.939 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OCc3cccc(Cl)c3)C(=O)[O-])o2)c1 ZINC000408631386 572287400 /nfs/dbraw/zinc/28/74/00/572287400.db2.gz DPGNZHRMNGPZFJ-FMCGGJTJSA-N -1 0 559.427 6.857 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408631396 572287401 /nfs/dbraw/zinc/28/74/01/572287401.db2.gz DQXHLSWJZASGIK-MXAYSNPKSA-N -1 0 592.471 6.737 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(OCc4ccccc4F)ccc4ccccc43)C(=O)[O-])n[nH]2)c1 ZINC000408631367 572287430 /nfs/dbraw/zinc/28/74/30/572287430.db2.gz DNHKMXMAXXSGKJ-YUMHPJSZSA-N -1 0 557.603 6.578 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408631314 572287434 /nfs/dbraw/zinc/28/74/34/572287434.db2.gz HKIATAGCFLXZNK-JJFYIABZSA-N -1 0 562.862 7.237 40 0 KKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000408631370 572287454 /nfs/dbraw/zinc/28/74/54/572287454.db2.gz IAOWBRBVDKYEBV-MFOYZWKCSA-N -1 0 511.781 5.599 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)ccc3OCc3ccccc3)C(=O)[O-])o2)c1 ZINC000408631408 572287519 /nfs/dbraw/zinc/28/75/19/572287519.db2.gz DTLOSHASUCKGBP-QRVIBDJDSA-N -1 0 569.433 6.313 40 0 KKABRM CCc1nnc(S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408631430 572287521 /nfs/dbraw/zinc/28/75/21/572287521.db2.gz ITYPDHMXAKNPFX-IUXPMGMMSA-N -1 0 560.253 6.507 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(N3CCCCC3)o2)C(=O)[O-])n[nH]1 ZINC000408631499 572287532 /nfs/dbraw/zinc/28/75/32/572287532.db2.gz JQNLMBFQOHASOE-BOPFTXTBSA-N -1 0 539.839 5.697 40 0 KKABRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631481 572287574 /nfs/dbraw/zinc/28/75/74/572287574.db2.gz FCJCXNIYWWUPPE-ROTLSHHCSA-N -1 0 568.051 6.338 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])o1 ZINC000408631494 572287594 /nfs/dbraw/zinc/28/75/94/572287594.db2.gz FFYZFMPISBEHQS-MXAYSNPKSA-N -1 0 600.911 8.235 40 0 KKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1Br ZINC000408631594 572287718 /nfs/dbraw/zinc/28/77/18/572287718.db2.gz FWGAWEGLWDMQNP-JMIUGGIZSA-N -1 0 534.432 5.361 40 0 KKABRM CCn1c(S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631564 572287766 /nfs/dbraw/zinc/28/77/66/572287766.db2.gz FPXGJGUXUHPSOB-FMCGGJTJSA-N -1 0 716.812 8.335 40 0 KKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631573 572287792 /nfs/dbraw/zinc/28/77/92/572287792.db2.gz FSGLFTLJZLPYAQ-MSXFZWOLSA-N -1 0 596.890 7.382 40 0 KKABRM O=C([O-])/C(=C/c1cc(I)cc(I)c1OCc1ccccc1F)Sc1nc2ccccc2o1 ZINC000408631711 572287899 /nfs/dbraw/zinc/28/78/99/572287899.db2.gz AXUGFCOCOWKXBG-JMIUGGIZSA-N -1 0 673.241 6.973 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000408631698 572287932 /nfs/dbraw/zinc/28/79/32/572287932.db2.gz AOZZQYHZDCSUHT-AFPJDJCSSA-N -1 0 641.758 8.000 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(Cl)c(Cl)c4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631847 572288034 /nfs/dbraw/zinc/28/80/34/572288034.db2.gz GTLYHWAMKYDIBX-VROXFSQNSA-N -1 0 589.453 6.866 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccccc4F)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631851 572288064 /nfs/dbraw/zinc/28/80/64/572288064.db2.gz GTQSDLOFWJNAFR-YSMPRRRNSA-N -1 0 544.608 6.157 40 0 KKABRM CCCc1nc(SC(=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631925 572288142 /nfs/dbraw/zinc/28/81/42/572288142.db2.gz NGNNJSJICRKNQR-PDGQHHTCSA-N -1 0 504.406 5.325 40 0 KKABRM CCn1c(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631940 572288144 /nfs/dbraw/zinc/28/81/44/572288144.db2.gz HIENNWDVIFQZRR-UCQKPKSFSA-N -1 0 588.886 7.317 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408631938 572288145 /nfs/dbraw/zinc/28/81/45/572288145.db2.gz NKSBUHLYLZSNEG-COEJQBHMSA-N -1 0 605.119 8.476 40 0 KKABRM O=C([O-])/C(=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632035 572288295 /nfs/dbraw/zinc/28/82/95/572288295.db2.gz CSOQCXRIBAIWQW-FMCGGJTJSA-N -1 0 556.858 7.918 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631992 572288336 /nfs/dbraw/zinc/28/83/36/572288336.db2.gz CEKXXNORHPCEQV-NHDPSOOVSA-N -1 0 533.820 7.494 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[O-])n[nH]1 ZINC000408632185 572288431 /nfs/dbraw/zinc/28/84/31/572288431.db2.gz OMJLFHBESMQUHE-WQRHYEAKSA-N -1 0 520.419 6.749 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4F)cc3)C(=O)[O-])o2)c1 ZINC000408632134 572288463 /nfs/dbraw/zinc/28/84/63/572288463.db2.gz HOTDYNLXWILHGP-KSEXSDGBSA-N -1 0 508.527 5.690 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])n[nH]1 ZINC000408632205 572288481 /nfs/dbraw/zinc/28/84/81/572288481.db2.gz OQPNVPCVSFQGPP-NDENLUEZSA-N -1 0 516.063 6.652 40 0 KKABRM CCn1c(S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632218 572288542 /nfs/dbraw/zinc/28/85/42/572288542.db2.gz IALDLAZHADQDOY-QQXSKIMKSA-N -1 0 547.055 7.287 40 0 KKABRM CCc1nnc(S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)[O-])o1 ZINC000408632284 572288580 /nfs/dbraw/zinc/28/85/80/572288580.db2.gz PRDQBJYHKXPVPT-BKUYFWCQSA-N -1 0 511.397 6.345 40 0 KKABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)cc(I)c3OCc3ccccc3F)C(=O)[O-])n[nH]2)c1 ZINC000408632299 572288591 /nfs/dbraw/zinc/28/85/91/572288591.db2.gz INDQPEWRAPPQMD-YVNNLAQVSA-N -1 0 759.335 6.634 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632217 572288608 /nfs/dbraw/zinc/28/86/08/572288608.db2.gz IAIPHLDFDABNBL-XYGWBWBKSA-N -1 0 515.038 6.839 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408632382 572288663 /nfs/dbraw/zinc/28/86/63/572288663.db2.gz FIOGLFLAMUNSMC-MTJSOVHGSA-N -1 0 607.313 7.346 40 0 KKABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408632620 572288936 /nfs/dbraw/zinc/28/89/36/572288936.db2.gz FUPLNGPUFSXYKR-QFEZKATASA-N -1 0 536.053 6.856 40 0 KKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632615 572289016 /nfs/dbraw/zinc/28/90/16/572289016.db2.gz FSKZDSJQDIFDJR-FBHDLOMBSA-N -1 0 612.716 8.256 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc(Cl)c1OC ZINC000408632554 572289020 /nfs/dbraw/zinc/28/90/20/572289020.db2.gz JPJPLFCPTHIMNK-JMIUGGIZSA-N -1 0 520.007 5.261 40 0 KKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408632577 572289022 /nfs/dbraw/zinc/28/90/22/572289022.db2.gz RMLLSTNEMLISMD-QRVIBDJDSA-N -1 0 507.999 6.239 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408632641 572289113 /nfs/dbraw/zinc/28/91/13/572289113.db2.gz GGPAYMOSWBWVBC-CEUNXORHSA-N -1 0 586.113 7.967 40 0 KKABRM O=C([O-])/C(=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2o1 ZINC000408632709 572289126 /nfs/dbraw/zinc/28/91/26/572289126.db2.gz HJONAFWYYLRJMK-FBHDLOMBSA-N -1 0 506.794 7.585 40 0 KKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408632742 572289245 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/nfs/dbraw/zinc/29/09/70/572290970.db2.gz RDBVBWWEKYSQLC-UUYOSTAYSA-N -1 0 529.401 6.849 40 0 KKABRM Cc1ccc(-c2ccc(C=C(Sc3n[nH]c(-c4ccc(Cl)cc4)n3)C(=O)[O-])o2)c(Br)c1 ZINC000408634099 572291004 /nfs/dbraw/zinc/29/10/04/572291004.db2.gz OZVLWVWQVJBRJH-ODLFYWEKSA-N -1 0 516.804 6.674 40 0 KKABRM COc1c(I)cc(I)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408634102 572291042 /nfs/dbraw/zinc/29/10/42/572291042.db2.gz PBNGUQLUOVEQRV-AUWJEWJLSA-N -1 0 639.640 5.561 40 0 KKABRM CCn1c(S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634143 572291105 /nfs/dbraw/zinc/29/11/05/572291105.db2.gz RLPKQAGDUDAGKI-DICXZTSXSA-N -1 0 575.090 6.856 40 0 KKABRM CCn1c(S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634259 572291196 /nfs/dbraw/zinc/29/11/96/572291196.db2.gz SVMIDUKFOUFWJK-STZFKDTASA-N -1 0 544.054 6.598 40 0 KKABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408634263 572291232 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