smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1nccn1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[n-]5)c4)c3C2=O)cc1 ZINC000001494455 561676541 /nfs/dbraw/zinc/67/65/41/561676541.db2.gz IBHNCZUUOXCFBP-UHFFFAOYSA-N 0 2 563.544 3.420 1 0 KGAFLN O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1 ZINC000001550626 561677432 /nfs/dbraw/zinc/67/74/32/561677432.db2.gz PRIYYGPQKYVTFA-UHFFFAOYSA-N 0 2 527.386 3.337 1 0 KGAFLN C[NH+](CCO[P@](=O)([O-])C[P@](=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)cc1 ZINC000001907963 561680109 /nfs/dbraw/zinc/68/01/09/561680109.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N 0 2 561.472 3.187 1 0 KGAFLN C[NH+](CCO[P@](=O)([O-])C[P@@](=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)cc1 ZINC000001907963 561680108 /nfs/dbraw/zinc/68/01/08/561680108.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N 0 2 561.472 3.187 1 0 KGAFLN C[N@@H+](CCO[P@](=O)([O-])CP(=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)cc1 ZINC000001907963 561680107 /nfs/dbraw/zinc/68/01/07/561680107.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N 0 2 561.472 3.187 1 0 KGAFLN C[N@H+](CCO[P@](=O)([O-])CP(=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)cc1 ZINC000001907963 561680105 /nfs/dbraw/zinc/68/01/05/561680105.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N 0 2 561.472 3.187 1 0 KGAFLN Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)n(CC2CC2)c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000003838289 561683766 /nfs/dbraw/zinc/68/37/66/561683766.db2.gz IFCLYKYOVNGIHB-UHFFFAOYSA-N 0 2 595.682 3.222 1 0 KGAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)n(CC2CC2)c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000003838295 561683836 /nfs/dbraw/zinc/68/38/36/561683836.db2.gz IVBLVHSUXQCZKG-UHFFFAOYSA-N 0 2 578.626 3.480 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000003925301 561686404 /nfs/dbraw/zinc/68/64/04/561686404.db2.gz YUTZNAKQBPZDHU-APWZRJJASA-N 0 2 597.575 3.074 1 0 KGAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCOC(C)=O)c3c2OC(F)F)CC1 ZINC000003943564 561689669 /nfs/dbraw/zinc/68/96/69/561689669.db2.gz ULWJOYYOESSNLD-UHFFFAOYSA-N 0 2 549.502 3.339 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000003980026 561692341 /nfs/dbraw/zinc/69/23/41/561692341.db2.gz YASYJPVDDVXERW-IBGZPJMESA-N 0 2 581.576 3.101 1 0 KGAFLN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F ZINC000005729403 561697785 /nfs/dbraw/zinc/69/77/85/561697785.db2.gz BIDHEVOACWBNGV-OAQYLSRUSA-N 0 2 526.493 3.447 1 0 KGAFLN CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000005729445 561697742 /nfs/dbraw/zinc/69/77/42/561697742.db2.gz LUKRHXWOIHNNBT-NRFANRHFSA-N 0 2 531.557 3.290 1 0 KGAFLN CCOC(=O)[C@@](NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F ZINC000005742237 561698183 /nfs/dbraw/zinc/69/81/83/561698183.db2.gz AOCZIGJIXLUOCB-HHHXNRCGSA-N 0 2 592.546 3.232 1 0 KGAFLN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F ZINC000006023750 561702067 /nfs/dbraw/zinc/70/20/67/561702067.db2.gz BIDHEVOACWBNGV-NRFANRHFSA-N 0 2 526.493 3.447 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000009132610 561708868 /nfs/dbraw/zinc/70/88/68/561708868.db2.gz YUTZNAKQBPZDHU-LPHOPBHVSA-N 0 2 597.575 3.074 1 0 KGAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cnc2ccccc2c1 ZINC000013436078 561711850 /nfs/dbraw/zinc/71/18/50/561711850.db2.gz LEEJTINVSSJMDG-CYFREDJKSA-N 0 2 501.587 3.101 1 0 KGAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1ccc2ncsc2c1 ZINC000013436109 561711839 /nfs/dbraw/zinc/71/18/39/561711839.db2.gz VVILZPGXJJNTRY-UWJYYQICSA-N 0 2 507.616 3.163 1 0 KGAFLN CCOc1ccc([C@H](CC(=O)[O-])NC(=O)CN2CC[C@H](CCc3ccc4c([nH+]3)NCCC4)C2=O)cc1F ZINC000013436119 561711848 /nfs/dbraw/zinc/71/18/48/561711848.db2.gz FJUFYEBFJYPEFS-AVRDEDQJSA-N 0 2 512.582 3.091 1 0 KGAFLN CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccco1 ZINC000013558430 561719266 /nfs/dbraw/zinc/71/92/66/561719266.db2.gz RWKMWQXFHQMLKJ-UHFFFAOYSA-N 0 2 508.021 3.364 1 0 KGAFLN CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccccn1 ZINC000013558431 561719284 /nfs/dbraw/zinc/71/92/84/561719284.db2.gz ZSVIKHFEPQLYQS-UHFFFAOYSA-N 0 2 519.048 3.166 1 0 KGAFLN CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1cccnc1 ZINC000013558432 561719270 /nfs/dbraw/zinc/71/92/70/561719270.db2.gz VCRUNBGAELNLJL-UHFFFAOYSA-N 0 2 519.048 3.166 1 0 KGAFLN CCCCc1ncc(C=C2C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1 ZINC000013743390 561726495 /nfs/dbraw/zinc/72/64/95/561726495.db2.gz SKNMDFCVYBECQT-STZFKDTASA-N 0 2 520.594 3.179 1 0 KGAFLN CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N(C)CC(=O)[O-])c2F)c1 ZINC000013781064 561729354 /nfs/dbraw/zinc/72/93/54/561729354.db2.gz SJXRMUMLUCMWJJ-UHFFFAOYSA-N 0 2 515.473 3.157 1 0 KGAFLN O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2cccc[nH+]2)c1)NC(=O)OCc1ccccc1 ZINC000013803625 561731054 /nfs/dbraw/zinc/73/10/54/561731054.db2.gz VDGWHXBQNHLEHE-QFIPXVFZSA-N 0 2 516.558 3.043 1 0 KGAFLN Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc[nH+]3)N(C(=O)OCc3ccccc3)C2)C(=O)[O-])c(C)c1 ZINC000014211085 561738074 /nfs/dbraw/zinc/73/80/74/561738074.db2.gz ZJQXQBNPHQGXKR-VJGNERBWSA-N 0 2 617.703 3.214 1 0 KGAFLN CC[C@@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294481 561739363 /nfs/dbraw/zinc/73/93/63/561739363.db2.gz LGOPVBMUGSRUOT-CSKWEWBKSA-N 0 2 597.020 3.430 1 0 in-vitro KGAFLN CC[C@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294483 561739320 /nfs/dbraw/zinc/73/93/20/561739320.db2.gz LGOPVBMUGSRUOT-KGDXPGCSSA-N 0 2 597.020 3.430 1 0 in-vitro KGAFLN CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944157 561742281 /nfs/dbraw/zinc/74/22/81/561742281.db2.gz FOQPSCIFUCJARS-WZONZLPQSA-N 0 2 534.521 3.206 1 0 KGAFLN COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944185 561742349 /nfs/dbraw/zinc/74/23/49/561742349.db2.gz JOOTZGPUMCZHLH-XMSQKQJNSA-N 0 2 535.505 3.035 1 0 KGAFLN CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944191 561742307 /nfs/dbraw/zinc/74/23/07/561742307.db2.gz MGLBGUZLARZAOR-AUSIDOKSSA-N 0 2 549.532 3.425 1 0 KGAFLN COC(=O)C1C(=O)c2cc(OC)c(OC)c(OC)c2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC ZINC000017176704 561754276 /nfs/dbraw/zinc/75/42/76/561754276.db2.gz WLIZYSNULHDOIJ-HKUYNNGSSA-N 0 2 518.515 3.115 1 0 KGAFLN O=S(=O)([O-])O[C@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022581277 561759459 /nfs/dbraw/zinc/75/94/59/561759459.db2.gz ZQMZVOCMPDOOFF-NRFANRHFSA-N 0 2 576.651 3.318 1 0 KGAFLN O=S(=O)([O-])O[C@@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023258086 561761544 /nfs/dbraw/zinc/76/15/44/561761544.db2.gz ZQMZVOCMPDOOFF-OAQYLSRUSA-N 0 2 576.651 3.318 1 0 KGAFLN CCCc1[nH+]c(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026379734 561783109 /nfs/dbraw/zinc/78/31/09/561783109.db2.gz UADQBWZVELTJTR-UHFFFAOYSA-N 0 2 554.655 3.483 1 0 KGAFLN CCOCCCNc1snc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1Cl ZINC000026576970 561800848 /nfs/dbraw/zinc/80/08/48/561800848.db2.gz FHUPQASNXHODNO-UHFFFAOYSA-N 0 2 743.291 3.469 1 0 KGAFLN CC(C)c1cccc2c1C([O-])=C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CC[NH+](C)CC3)c1Cl)S2(=O)=O ZINC000026578392 561803226 /nfs/dbraw/zinc/80/32/26/561803226.db2.gz PBTHLFNLIVUDLM-LJQANCHMSA-N 0 2 589.519 3.249 1 0 KGAFLN CC(C)c1cccc2c1C([O-])=C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CC[NH+](C)CC3)c1Cl)S2(=O)=O ZINC000026578393 561803298 /nfs/dbraw/zinc/80/32/98/561803298.db2.gz PBTHLFNLIVUDLM-IBGZPJMESA-N 0 2 589.519 3.249 1 0 KGAFLN COC(=O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026578503 561803445 /nfs/dbraw/zinc/80/34/45/561803445.db2.gz OIWIOSZTPAALFP-DQIQZUARSA-N 0 2 600.697 3.487 1 0 KGAFLN CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000026580281 561805735 /nfs/dbraw/zinc/80/57/35/561805735.db2.gz FFYFBFASQTXZRA-WMXRLGQKSA-N 0 2 703.885 3.120 1 0 KGAFLN CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641887 561806823 /nfs/dbraw/zinc/80/68/23/561806823.db2.gz FOQPSCIFUCJARS-FDDCHVKYSA-N 0 2 534.521 3.206 1 0 KGAFLN CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641893 561806739 /nfs/dbraw/zinc/80/67/39/561806739.db2.gz FOQPSCIFUCJARS-MBSDFSHPSA-N 0 2 534.521 3.206 1 0 KGAFLN CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641899 561806833 /nfs/dbraw/zinc/80/68/33/561806833.db2.gz FOQPSCIFUCJARS-JPYJTQIMSA-N 0 2 534.521 3.206 1 0 KGAFLN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)[O-] ZINC000026668819 561811855 /nfs/dbraw/zinc/81/18/55/561811855.db2.gz ZUFLKCVDEABOFS-FWEHEUNISA-N 0 2 645.823 3.207 1 0 KGAFLN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)[O-] ZINC000026668819 561811853 /nfs/dbraw/zinc/81/18/53/561811853.db2.gz ZUFLKCVDEABOFS-FWEHEUNISA-N 0 2 645.823 3.207 1 0 KGAFLN COc1cccc(-c2cn(-c3ccc(CC[NH+](C)CCO[P@](=O)([O-])C[P@](=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000026834585 561823823 /nfs/dbraw/zinc/82/38/23/561823823.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N 0 2 575.499 3.490 1 0 KGAFLN COc1cccc(-c2cn(-c3ccc(CC[NH+](C)CCO[P@](=O)([O-])C[P@@](=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000026834585 561823822 /nfs/dbraw/zinc/82/38/22/561823822.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N 0 2 575.499 3.490 1 0 KGAFLN COc1cccc(-c2cn(-c3ccc(CC[N@@H+](C)CCO[P@](=O)([O-])CP(=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000026834585 561823820 /nfs/dbraw/zinc/82/38/20/561823820.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N 0 2 575.499 3.490 1 0 KGAFLN COc1cccc(-c2cn(-c3ccc(CC[N@H+](C)CCO[P@](=O)([O-])CP(=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000026834585 561823818 /nfs/dbraw/zinc/82/38/18/561823818.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N 0 2 575.499 3.490 1 0 KGAFLN Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)c3ccc(NC(=O)c4cccnc4)cc3)cc2)no1 ZINC000027206409 561845937 /nfs/dbraw/zinc/84/59/37/561845937.db2.gz ANXFPUAISDMWGZ-UHFFFAOYSA-N 0 2 506.544 3.231 1 0 KGAFLN Cc1nnc(NS(=O)(=O)c2ccc(NCNC(=O)c3ccc(NC(=O)c4cccnc4)cc3)cc2)s1 ZINC000027211996 561847425 /nfs/dbraw/zinc/84/74/25/561847425.db2.gz RSTSYLCXTQJBQL-UHFFFAOYSA-N 0 2 523.600 3.094 1 0 KGAFLN CN([C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2cccc[nH+]2)C1)C(=O)[O-])S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313158 561851104 /nfs/dbraw/zinc/85/11/04/561851104.db2.gz UKQQNICRUFWBLJ-OZXSUGGESA-N 0 2 579.679 3.366 1 0 KGAFLN CN([C@@H](CNC(=O)C1=NO[C@H](CCCCNc2cccc[nH+]2)C1)C(=O)[O-])S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313166 561851101 /nfs/dbraw/zinc/85/11/01/561851101.db2.gz UKQQNICRUFWBLJ-BVAGGSTKSA-N 0 2 579.679 3.366 1 0 KGAFLN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3cc4ccccc4c[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000027315036 561851424 /nfs/dbraw/zinc/85/14/24/561851424.db2.gz VIXCZHQOFMNKKK-ZCYQVOJMSA-N 0 2 581.695 3.435 1 0 KGAFLN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3cc4ccccc4c[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000027315043 561851385 /nfs/dbraw/zinc/85/13/85/561851385.db2.gz VIXCZHQOFMNKKK-NOZRDPDXSA-N 0 2 581.695 3.435 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OCC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027418866 561857412 /nfs/dbraw/zinc/85/74/12/561857412.db2.gz BJUYBSCMQGCMCE-PXNSSMCTSA-N 0 2 611.602 3.465 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OCC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027418872 561857388 /nfs/dbraw/zinc/85/73/88/561857388.db2.gz BJUYBSCMQGCMCE-XLIONFOSSA-N 0 2 611.602 3.465 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027418887 561857448 /nfs/dbraw/zinc/85/74/48/561857448.db2.gz CVTSWAGYIBKKFO-IBGZPJMESA-N 0 2 597.575 3.217 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027422975 561857957 /nfs/dbraw/zinc/85/79/57/561857957.db2.gz YHCNYPORDPPMLH-MOPGFXCFSA-N 0 2 597.575 3.217 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027422980 561857981 /nfs/dbraw/zinc/85/79/81/561857981.db2.gz YHCNYPORDPPMLH-OALUTQOASA-N 0 2 597.575 3.217 1 0 KGAFLN CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027427792 561858803 /nfs/dbraw/zinc/85/88/03/561858803.db2.gz SJMJLEDRVOWIJK-FQEVSTJZSA-N 0 2 611.602 3.465 1 0 KGAFLN COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O ZINC000027563020 561871148 /nfs/dbraw/zinc/87/11/48/561871148.db2.gz QYEKPILGAVXHQH-HXUWFJFHSA-N 0 2 621.620 3.273 1 0 KGAFLN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CNC(=O)C(F)(F)F)CC2 ZINC000027624090 561872900 /nfs/dbraw/zinc/87/29/00/561872900.db2.gz WEPLQYDVWAVBRX-HNNXBMFYSA-N 0 2 526.533 3.244 1 0 KGAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cnc2ccccc2c1 ZINC000027641598 561875454 /nfs/dbraw/zinc/87/54/54/561875454.db2.gz LEEJTINVSSJMDG-DVECYGJZSA-N 0 2 501.587 3.101 1 0 KGAFLN Cc1cc(C)c(S(=O)(=O)N[C@@H](CN(C)C(=O)c2ccc3c(cnn3CCCNc3cccc[nH+]3)c2)C(=O)[O-])c(C)c1 ZINC000027645731 561875783 /nfs/dbraw/zinc/87/57/83/561875783.db2.gz PTYSBCUQKADVEM-DEOSSOPVSA-N 0 2 578.695 3.362 1 0 KGAFLN CCOC(=O)C1=C(COCCNc2n[nH]c(=O)[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 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528.561 3.085 1 0 KGAFLN Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc(Cl)n1 ZINC000072107010 562721157 /nfs/dbraw/zinc/72/11/57/562721157.db2.gz YDTMRMDLJOKXKX-UHFFFAOYSA-N 0 2 547.999 3.245 1 0 KGAFLN O=C(CCc1ccccc1)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072107026 562721122 /nfs/dbraw/zinc/72/11/22/562721122.db2.gz USAJQJNNFJUVKH-UHFFFAOYSA-N 0 2 526.593 3.207 1 0 KGAFLN O=C(CSc1ccccc1)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072108192 562721429 /nfs/dbraw/zinc/72/14/29/562721429.db2.gz SRDYHGFRYLKSRU-UHFFFAOYSA-N 0 2 544.633 3.367 1 0 KGAFLN O=C(Cc1ccc(Cl)cc1)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072108213 562721427 /nfs/dbraw/zinc/72/14/27/562721427.db2.gz RKVSAYKAVLLLNQ-UHFFFAOYSA-N 0 2 547.011 3.471 1 0 KGAFLN O=C(c1ccc(C(F)(F)F)nc1)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072108497 562721447 /nfs/dbraw/zinc/72/14/47/562721447.db2.gz XTZTWPVOIONTJV-UHFFFAOYSA-N 0 2 567.524 3.302 1 0 KGAFLN Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1 ZINC000072108498 562721481 /nfs/dbraw/zinc/72/14/81/562721481.db2.gz PIKKDCBNCJTTFT-UHFFFAOYSA-N 0 2 512.566 3.197 1 0 KGAFLN Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(C)o1 ZINC000072108686 562721476 /nfs/dbraw/zinc/72/14/76/562721476.db2.gz XYTCENJSUIYBRC-UHFFFAOYSA-N 0 2 516.554 3.098 1 0 KGAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccc(OC)c(OC)c5)o4)CC3)cc21 ZINC000072114669 562722782 /nfs/dbraw/zinc/72/27/82/562722782.db2.gz XJZVPTZHFLUSAH-UHFFFAOYSA-N 0 2 523.521 3.253 1 0 KGAFLN CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1 ZINC000072138046 562728621 /nfs/dbraw/zinc/72/86/21/562728621.db2.gz CTOWPVTYZJLDOC-UHFFFAOYSA-N 0 2 624.442 3.072 1 0 KGAFLN COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2OC)ccc1O ZINC000072173476 562730997 /nfs/dbraw/zinc/73/09/97/562730997.db2.gz WXNJNHFYIWEHIL-AZGAKELHSA-N 0 2 526.494 3.076 1 0 in-vitro KGAFLN 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BRKCAVQLAJCUTK-GOSISDBHSA-N 0 2 576.100 3.214 1 0 KGAFLN CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O ZINC000095583674 562773005 /nfs/dbraw/zinc/77/30/05/562773005.db2.gz ZMWWDQGWOALJTC-UHFFFAOYSA-N 0 2 541.586 3.441 1 0 KGAFLN Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C(N)=O ZINC000095584217 562773197 /nfs/dbraw/zinc/77/31/97/562773197.db2.gz RMJJIFSZYADZPZ-UHFFFAOYSA-N 0 2 535.405 3.393 1 0 KGAFLN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O ZINC000095598786 562777573 /nfs/dbraw/zinc/77/75/73/562777573.db2.gz GYFQKHFVLKZIIF-DFIYOIEZSA-N 0 2 607.776 3.019 1 0 KGAFLN COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC ZINC000095603650 562780610 /nfs/dbraw/zinc/78/06/10/562780610.db2.gz SKHXTJALGUZKRW-UZLBHIALSA-N 0 2 517.629 3.147 1 0 KGAFLN COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095603782 562780712 /nfs/dbraw/zinc/78/07/12/562780712.db2.gz 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503.338 3.218 1 0 KGAFLN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(F)(F)F)c(Br)c(=O)[nH]1 ZINC000096916015 562801165 /nfs/dbraw/zinc/80/11/65/562801165.db2.gz BNVVNGDAZLXJFF-UHFFFAOYSA-N 0 2 539.374 3.355 1 0 KGAFLN COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000100740310 562807272 /nfs/dbraw/zinc/80/72/72/562807272.db2.gz WMLQDAQZJUFQHC-UHFFFAOYSA-N 0 2 625.704 3.063 1 0 KGAFLN COc1ccc(Cn2c(NS(=O)(=O)c3ccc(OC)cc3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1 ZINC000100740318 562807263 /nfs/dbraw/zinc/80/72/63/562807263.db2.gz IPORQBCLYQZQEE-UHFFFAOYSA-N 0 2 565.652 3.046 1 0 KGAFLN CCOC(=O)CNc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C ZINC000101037662 562808835 /nfs/dbraw/zinc/80/88/35/562808835.db2.gz OGFBGXULTNAQFC-UHFFFAOYSA-N 0 2 512.588 3.289 1 0 KGAFLN CCCc1ccccc1Nc1c(=O)c(=O)c1Nc1ccc(Cl)c(S(=O)(=O)N2CCN(CC)CC2)c1O ZINC000101103707 562809217 /nfs/dbraw/zinc/80/92/17/562809217.db2.gz DQXCHBQYBJFANF-UHFFFAOYSA-N 0 2 533.050 3.408 1 0 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NC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076647 562879531 /nfs/dbraw/zinc/87/95/31/562879531.db2.gz TWIDOJMJZMOKPF-JOCHJYFZSA-N 0 2 656.686 3.022 1 0 KGAFLN NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076647 562879530 /nfs/dbraw/zinc/87/95/30/562879530.db2.gz TWIDOJMJZMOKPF-JOCHJYFZSA-N 0 2 656.686 3.022 1 0 KGAFLN NC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076708 562879529 /nfs/dbraw/zinc/87/95/29/562879529.db2.gz TWIDOJMJZMOKPF-QFIPXVFZSA-N 0 2 656.686 3.022 1 0 KGAFLN NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076708 562879528 /nfs/dbraw/zinc/87/95/28/562879528.db2.gz TWIDOJMJZMOKPF-QFIPXVFZSA-N 0 2 656.686 3.022 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078561 562879566 /nfs/dbraw/zinc/87/95/66/562879566.db2.gz CDXKIMUYPZLAHQ-AREMUKBSSA-N 0 2 726.777 3.395 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078561 562879565 /nfs/dbraw/zinc/87/95/65/562879565.db2.gz CDXKIMUYPZLAHQ-AREMUKBSSA-N 0 2 726.777 3.395 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078621 562879584 /nfs/dbraw/zinc/87/95/84/562879584.db2.gz CDXKIMUYPZLAHQ-SANMLTNESA-N 0 2 726.777 3.395 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078621 562879583 /nfs/dbraw/zinc/87/95/83/562879583.db2.gz CDXKIMUYPZLAHQ-SANMLTNESA-N 0 2 726.777 3.395 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079114 562879590 /nfs/dbraw/zinc/87/95/90/562879590.db2.gz GQOVOCBOEOMJJV-HSZRJFAPSA-N 0 2 668.697 3.166 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079114 562879589 /nfs/dbraw/zinc/87/95/89/562879589.db2.gz GQOVOCBOEOMJJV-HSZRJFAPSA-N 0 2 668.697 3.166 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079178 562879568 /nfs/dbraw/zinc/87/95/68/562879568.db2.gz GQOVOCBOEOMJJV-QHCPKHFHSA-N 0 2 668.697 3.166 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079178 562879567 /nfs/dbraw/zinc/87/95/67/562879567.db2.gz GQOVOCBOEOMJJV-QHCPKHFHSA-N 0 2 668.697 3.166 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080168 562879602 /nfs/dbraw/zinc/87/96/02/562879602.db2.gz DADUQVGIFPOINK-OAQYLSRUSA-N 0 2 632.639 3.457 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080168 562879601 /nfs/dbraw/zinc/87/96/01/562879601.db2.gz DADUQVGIFPOINK-OAQYLSRUSA-N 0 2 632.639 3.457 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080228 562879614 /nfs/dbraw/zinc/87/96/14/562879614.db2.gz DADUQVGIFPOINK-NRFANRHFSA-N 0 2 632.639 3.457 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080228 562879613 /nfs/dbraw/zinc/87/96/13/562879613.db2.gz DADUQVGIFPOINK-NRFANRHFSA-N 0 2 632.639 3.457 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080322 562879596 /nfs/dbraw/zinc/87/95/96/562879596.db2.gz WCBVGJZCCYWJBP-RUZDIDTESA-N 0 2 726.777 3.130 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080322 562879595 /nfs/dbraw/zinc/87/95/95/562879595.db2.gz WCBVGJZCCYWJBP-RUZDIDTESA-N 0 2 726.777 3.130 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080372 562879588 /nfs/dbraw/zinc/87/95/88/562879588.db2.gz WCBVGJZCCYWJBP-VWLOTQADSA-N 0 2 726.777 3.130 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080372 562879587 /nfs/dbraw/zinc/87/95/87/562879587.db2.gz WCBVGJZCCYWJBP-VWLOTQADSA-N 0 2 726.777 3.130 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080575 562879598 /nfs/dbraw/zinc/87/95/98/562879598.db2.gz FKJUBJUFAXWLKR-RUZDIDTESA-N 0 2 710.778 3.250 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080575 562879597 /nfs/dbraw/zinc/87/95/97/562879597.db2.gz FKJUBJUFAXWLKR-RUZDIDTESA-N 0 2 710.778 3.250 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080626 562879586 /nfs/dbraw/zinc/87/95/86/562879586.db2.gz FKJUBJUFAXWLKR-VWLOTQADSA-N 0 2 710.778 3.250 1 0 KGAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080626 562879585 /nfs/dbraw/zinc/87/95/85/562879585.db2.gz FKJUBJUFAXWLKR-VWLOTQADSA-N 0 2 710.778 3.250 1 0 KGAFLN CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081115 562879620 /nfs/dbraw/zinc/87/96/20/562879620.db2.gz XIDAXRQNGGIRTI-HXUWFJFHSA-N 0 2 656.677 3.113 1 0 KGAFLN CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081115 562879619 /nfs/dbraw/zinc/87/96/19/562879619.db2.gz XIDAXRQNGGIRTI-HXUWFJFHSA-N 0 2 656.677 3.113 1 0 KGAFLN CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081172 562879574 /nfs/dbraw/zinc/87/95/74/562879574.db2.gz XIDAXRQNGGIRTI-FQEVSTJZSA-N 0 2 656.677 3.113 1 0 KGAFLN CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081172 562879573 /nfs/dbraw/zinc/87/95/73/562879573.db2.gz XIDAXRQNGGIRTI-FQEVSTJZSA-N 0 2 656.677 3.113 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222116974 562879638 /nfs/dbraw/zinc/87/96/38/562879638.db2.gz WJEKCJFNTWYCAO-HSZRJFAPSA-N 0 2 672.704 3.455 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222116974 562879637 /nfs/dbraw/zinc/87/96/37/562879637.db2.gz WJEKCJFNTWYCAO-HSZRJFAPSA-N 0 2 672.704 3.455 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222117026 562879651 /nfs/dbraw/zinc/87/96/51/562879651.db2.gz WJEKCJFNTWYCAO-QHCPKHFHSA-N 0 2 672.704 3.455 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222117026 562879650 /nfs/dbraw/zinc/87/96/50/562879650.db2.gz WJEKCJFNTWYCAO-QHCPKHFHSA-N 0 2 672.704 3.455 1 0 KGAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117847 562879631 /nfs/dbraw/zinc/87/96/31/562879631.db2.gz OEXUPJCONPLVRQ-RUZDIDTESA-N 0 2 714.766 3.299 1 0 KGAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117847 562879630 /nfs/dbraw/zinc/87/96/30/562879630.db2.gz OEXUPJCONPLVRQ-RUZDIDTESA-N 0 2 714.766 3.299 1 0 KGAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117909 562879629 /nfs/dbraw/zinc/87/96/29/562879629.db2.gz OEXUPJCONPLVRQ-VWLOTQADSA-N 0 2 714.766 3.299 1 0 KGAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117909 562879628 /nfs/dbraw/zinc/87/96/28/562879628.db2.gz OEXUPJCONPLVRQ-VWLOTQADSA-N 0 2 714.766 3.299 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118298 562879694 /nfs/dbraw/zinc/87/96/94/562879694.db2.gz CKOAVMRRCDQDHQ-GOSISDBHSA-N 0 2 660.640 3.068 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118298 562879693 /nfs/dbraw/zinc/87/96/93/562879693.db2.gz CKOAVMRRCDQDHQ-GOSISDBHSA-N 0 2 660.640 3.068 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118346 562879692 /nfs/dbraw/zinc/87/96/92/562879692.db2.gz CKOAVMRRCDQDHQ-SFHVURJKSA-N 0 2 660.640 3.068 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118346 562879691 /nfs/dbraw/zinc/87/96/91/562879691.db2.gz CKOAVMRRCDQDHQ-SFHVURJKSA-N 0 2 660.640 3.068 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119915 562879702 /nfs/dbraw/zinc/87/97/02/562879702.db2.gz QFIMKFHJMGFNHG-HXUWFJFHSA-N 0 2 668.688 3.258 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119915 562879701 /nfs/dbraw/zinc/87/97/01/562879701.db2.gz QFIMKFHJMGFNHG-HXUWFJFHSA-N 0 2 668.688 3.258 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119973 562879677 /nfs/dbraw/zinc/87/96/77/562879677.db2.gz QFIMKFHJMGFNHG-FQEVSTJZSA-N 0 2 668.688 3.258 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119973 562879676 /nfs/dbraw/zinc/87/96/76/562879676.db2.gz QFIMKFHJMGFNHG-FQEVSTJZSA-N 0 2 668.688 3.258 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120052 562879679 /nfs/dbraw/zinc/87/96/79/562879679.db2.gz FAJJBJXJSFJCMG-OAQYLSRUSA-N 0 2 632.708 3.059 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120052 562879678 /nfs/dbraw/zinc/87/96/78/562879678.db2.gz FAJJBJXJSFJCMG-OAQYLSRUSA-N 0 2 632.708 3.059 1 0 KGAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120107 562879690 /nfs/dbraw/zinc/87/96/90/562879690.db2.gz FAJJBJXJSFJCMG-NRFANRHFSA-N 0 2 632.708 3.059 1 0 KGAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120107 562879689 /nfs/dbraw/zinc/87/96/89/562879689.db2.gz FAJJBJXJSFJCMG-NRFANRHFSA-N 0 2 632.708 3.059 1 0 KGAFLN CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120337 562879732 /nfs/dbraw/zinc/87/97/32/562879732.db2.gz KFANTUASJATNOF-LJQANCHMSA-N 0 2 656.677 3.161 1 0 KGAFLN CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120337 562879731 /nfs/dbraw/zinc/87/97/31/562879731.db2.gz KFANTUASJATNOF-LJQANCHMSA-N 0 2 656.677 3.161 1 0 KGAFLN CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120391 562879734 /nfs/dbraw/zinc/87/97/34/562879734.db2.gz KFANTUASJATNOF-IBGZPJMESA-N 0 2 656.677 3.161 1 0 KGAFLN CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120391 562879733 /nfs/dbraw/zinc/87/97/33/562879733.db2.gz KFANTUASJATNOF-IBGZPJMESA-N 0 2 656.677 3.161 1 0 KGAFLN O=C([O-])c1ccc(NC(=O)[C@@H]2c3cc[nH+]c(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(F)c(Cl)ccc2-n2cnnn2)cc1 ZINC000224062771 562880219 /nfs/dbraw/zinc/88/02/19/562880219.db2.gz MTZANQJFDILYMU-RSCNSQJMSA-N 0 2 633.040 3.163 1 0 KGAFLN O=C([O-])c1ccc(NC(=O)[C@H]2c3cc[nH+]c(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(F)c(Cl)ccc2-n2cnnn2)cc1 ZINC000224062834 562880237 /nfs/dbraw/zinc/88/02/37/562880237.db2.gz MTZANQJFDILYMU-KKGOCVRDSA-N 0 2 633.040 3.163 1 0 KGAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccccc3)CC1)c2NCc1ccccc1 ZINC000224730448 562880499 /nfs/dbraw/zinc/88/04/99/562880499.db2.gz LGXJECHIXLGTBT-UHFFFAOYSA-N 0 2 561.668 3.369 1 0 KGAFLN CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C(=O)CO)CC3)ncc1Cl ZINC000299826910 562884022 /nfs/dbraw/zinc/88/40/22/562884022.db2.gz NWGMBYQDXGHADH-UHFFFAOYSA-N 0 2 537.067 3.175 1 0 KGAFLN CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl ZINC000299827115 562884082 /nfs/dbraw/zinc/88/40/82/562884082.db2.gz OVOJQDBCGZKMOU-UHFFFAOYSA-N 0 2 566.109 3.318 1 0 KGAFLN CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl ZINC000299828411 562884480 /nfs/dbraw/zinc/88/44/80/562884480.db2.gz VESYFEZFOBKRBD-UHFFFAOYSA-N 0 2 592.147 3.473 1 0 KGAFLN CC(C)[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H](Cc1cn(C)c[nH+]1)C(=O)[O-] ZINC000299866198 562894581 /nfs/dbraw/zinc/89/45/81/562894581.db2.gz VHEVYTJWDOQVAE-HOTGVXAUSA-N 0 2 523.434 3.416 1 0 KGAFLN CCn1cc(C(=O)NCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=O)c2ccc(C)nc21 ZINC000473087908 562897223 /nfs/dbraw/zinc/89/72/23/562897223.db2.gz 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