smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000003780119 562927766 /nfs/dbraw/zinc/92/77/66/562927766.db2.gz NBWSZUBDTQVNLG-RBBKRZOGSA-N 0 3 464.484 3.880 1 0 JHAFHN Cn1cnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493006 562970079 /nfs/dbraw/zinc/97/00/79/562970079.db2.gz FGCMVLRDXLMALY-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN C[C@@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C)c1ccccc1 ZINC000013557187 562973953 /nfs/dbraw/zinc/97/39/53/562973953.db2.gz JSBLJFPGKGASNL-GOSISDBHSA-N 0 3 489.620 3.636 1 0 JHAFHN COc1cc2ccn([C@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558911 562974447 /nfs/dbraw/zinc/97/44/47/562974447.db2.gz IIYXXSYZNDBPEY-IBGZPJMESA-N 0 3 466.534 3.853 1 0 JHAFHN CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(C)(C)C)C(=N)N2)C1CCCCC1 ZINC000026252613 563024534 /nfs/dbraw/zinc/02/45/34/563024534.db2.gz OYOKUCRYUNATTC-UHFFFAOYSA-N 0 3 472.630 3.988 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)CC2 ZINC000027427662 563044005 /nfs/dbraw/zinc/04/40/05/563044005.db2.gz KSJXUAQYPZFHNB-ZJSXRUAMSA-N 0 3 454.548 3.582 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2 ZINC000027427662 563044008 /nfs/dbraw/zinc/04/40/08/563044008.db2.gz KSJXUAQYPZFHNB-ZJSXRUAMSA-N 0 3 454.548 3.582 1 0 JHAFHN CNC(=[NH2+])c1cc2[n-]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc2c(C)c1 ZINC000028703715 563075089 /nfs/dbraw/zinc/07/50/89/563075089.db2.gz WGPYWDLNUPWWNN-GOSISDBHSA-N 0 3 450.930 3.570 1 0 JHAFHN CCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O ZINC000028704466 563075146 /nfs/dbraw/zinc/07/51/46/563075146.db2.gz MTRPUUNNZYWHTB-UHFFFAOYSA-N 0 3 461.541 3.830 1 0 JHAFHN O=C(NCCC1CCN(c2ccncc2)CC1)c1[nH]nc(NC(=O)c2ccccc2Cl)c1F ZINC000028711969 563076649 /nfs/dbraw/zinc/07/66/49/563076649.db2.gz KUEYVSCPUYPBRM-UHFFFAOYSA-N 0 3 470.936 3.886 1 0 JHAFHN CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893169 563085375 /nfs/dbraw/zinc/08/53/75/563085375.db2.gz QRFMINZAYREUQJ-RUZDIDTESA-N 0 3 460.615 3.870 1 0 JHAFHN Cn1c(=O)nc(NC2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000036126657 563122515 /nfs/dbraw/zinc/12/25/15/563122515.db2.gz HKBQLXYNZOLAHS-AYHJJNSGSA-N 0 3 452.942 3.923 1 0 JHAFHN COCCN(C(=O)COc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040865726 563150994 /nfs/dbraw/zinc/15/09/94/563150994.db2.gz URNXZPMTXANSSI-OFVILXPXSA-N 0 3 477.001 3.829 1 0 JHAFHN CNC(=O)c1cnc(N2CCN([C@H]3CCN(Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 ZINC000045254744 563182401 /nfs/dbraw/zinc/18/24/01/563182401.db2.gz JFLKYMMSUKNRQT-UWJYYQICSA-N 0 3 476.452 3.923 1 0 JHAFHN CN1CCC[C@H](CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 ZINC000045369408 563193625 /nfs/dbraw/zinc/19/36/25/563193625.db2.gz GXHZLBMKWXGGOS-MRXNPFEDSA-N 0 3 460.607 3.884 1 0 JHAFHN CC(C)NC(=O)Cn1c(=O)c2cc(OC[C@H]3CCCN(C)C3)cn2cc1-c1cccc(Cl)c1 ZINC000058583299 563207907 /nfs/dbraw/zinc/20/79/07/563207907.db2.gz MVFHCGZNTFNKJF-SFHVURJKSA-N 0 3 471.001 3.667 1 0 JHAFHN c1snnc1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058591622 563208160 /nfs/dbraw/zinc/20/81/60/563208160.db2.gz DPEPLUFCOTXIJN-VWLOTQADSA-N 0 3 486.649 3.890 1 0 JHAFHN COc1cccc(CN2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)c1 ZINC000061905627 563210335 /nfs/dbraw/zinc/21/03/35/563210335.db2.gz BYALIGMEKWWECW-SANMLTNESA-N 0 3 459.546 3.937 3 0 JHAFHN CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 ZINC000003986141 562931537 /nfs/dbraw/zinc/93/15/37/562931537.db2.gz MOIBHLHUAXJLCW-JOCHJYFZSA-N 0 3 491.640 3.548 1 0 JHAFHN C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012022612 562958420 /nfs/dbraw/zinc/95/84/20/562958420.db2.gz WKJQEXUBNVOJRD-HXUWFJFHSA-N 0 3 452.562 3.889 1 0 JHAFHN CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130172 562959301 /nfs/dbraw/zinc/95/93/01/562959301.db2.gz AZMWBGQGKRRJNK-HXUWFJFHSA-N 0 3 472.593 3.528 1 0 JHAFHN Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493007 562970092 /nfs/dbraw/zinc/97/00/92/562970092.db2.gz CLSRMUGSDHADPG-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN CCNC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601418 562978368 /nfs/dbraw/zinc/97/83/68/562978368.db2.gz NZXDRBDVKHQYDO-MRXNPFEDSA-N 0 3 451.267 3.520 1 0 JHAFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 ZINC000013732702 562985526 /nfs/dbraw/zinc/98/55/26/562985526.db2.gz WHGIYSAHSDUFNI-RUZDIDTESA-N 0 3 455.562 3.888 1 0 JHAFHN Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013800215 562993914 /nfs/dbraw/zinc/99/39/14/562993914.db2.gz IYCXSNQPBFJUDA-OZBXUNDUSA-N 0 3 453.542 3.548 1 0 JHAFHN O=C(NC1CCN(Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835847 563001536 /nfs/dbraw/zinc/00/15/36/563001536.db2.gz DOPPWUHKJURUAH-GJZUVCINSA-N 0 3 458.549 3.583 1 0 JHAFHN CN1CCN([C@H](CN2CCN(C[C@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928105 563018112 /nfs/dbraw/zinc/01/81/12/563018112.db2.gz RKRDSFKNCKUCBZ-SHQCIBLASA-N 0 3 481.084 3.691 1 0 JHAFHN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933259 563018682 /nfs/dbraw/zinc/01/86/82/563018682.db2.gz MNYRTHFYWWGGTK-WDAWEKNVSA-N 0 3 462.594 3.570 1 0 JHAFHN COc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCCN(C)C)cc3)c2cc1OC ZINC000026393763 563027302 /nfs/dbraw/zinc/02/73/02/563027302.db2.gz CLBPARPNOOPCTN-JXMROGBWSA-N 0 3 453.491 3.507 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)CC2 ZINC000027427647 563044041 /nfs/dbraw/zinc/04/40/41/563044041.db2.gz KSJXUAQYPZFHNB-URXFXBBRSA-N 0 3 454.548 3.582 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2 ZINC000027427647 563044044 /nfs/dbraw/zinc/04/40/44/563044044.db2.gz KSJXUAQYPZFHNB-URXFXBBRSA-N 0 3 454.548 3.582 1 0 JHAFHN COc1ccc(S(=O)(=O)N2CCCc3c(Cl)cc(Cl)cc32)cc1N1CCNCC1 ZINC000027640007 563048035 /nfs/dbraw/zinc/04/80/35/563048035.db2.gz BPIIEZVZIXRCMW-UHFFFAOYSA-N 0 3 456.395 3.553 1 0 JHAFHN CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2cccs2)CC1 ZINC000028016784 563055076 /nfs/dbraw/zinc/05/50/76/563055076.db2.gz CDHJITUHOCSPJU-SFTDATJTSA-N 0 3 488.650 3.771 1 0 JHAFHN NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028524898 563067400 /nfs/dbraw/zinc/06/74/00/563067400.db2.gz VJQIKUGGCYINJF-UHFFFAOYSA-N 0 3 496.345 3.543 1 0 JHAFHN COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1 ZINC000028818170 563080041 /nfs/dbraw/zinc/08/00/41/563080041.db2.gz IHQGRRRYHOHPFV-MHZLTWQESA-N 0 3 465.638 3.842 1 0 JHAFHN C[NH+](C)[C@H]1CCc2cc(N3CC[C@H]([N-]S(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 ZINC000034643282 563114441 /nfs/dbraw/zinc/11/44/41/563114441.db2.gz DVYGPZVASBLCGL-OCSRFSMESA-N 0 3 466.028 3.646 1 0 JHAFHN CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(N)cc(C(F)(F)F)c1 ZINC000038336491 563133860 /nfs/dbraw/zinc/13/38/60/563133860.db2.gz WUKMKDNVSITAED-VXKWHMMOSA-N 0 3 494.558 3.669 1 0 JHAFHN Cc1csc(NC(=O)N[C@]2(C)CN(C)C(=O)O[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395690 563139314 /nfs/dbraw/zinc/13/93/14/563139314.db2.gz PUMZOGIVDCNTEI-VAXXYWNWSA-N 0 3 489.617 3.876 1 0 JHAFHN CCN(CC(=O)N1CCN(c2ccncc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 ZINC000040414431 563141257 /nfs/dbraw/zinc/14/12/57/563141257.db2.gz ZAWHVIATEKHWAO-UHFFFAOYSA-N 0 3 468.605 3.650 1 0 JHAFHN CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1 ZINC000040934597 563157477 /nfs/dbraw/zinc/15/74/77/563157477.db2.gz CEGMRCDIICJVRP-UHFFFAOYSA-N 0 3 455.509 3.896 1 0 JHAFHN CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCCC3)ccc21 ZINC000040957327 563161079 /nfs/dbraw/zinc/16/10/79/563161079.db2.gz GOIGYVCVLJOCLG-UHFFFAOYSA-N 0 3 478.622 4.497 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4cccc(NC(C)=O)c4)CC3)c2c1 ZINC000045187756 563174528 /nfs/dbraw/zinc/17/45/28/563174528.db2.gz JVJUKXYXUDKUKQ-DIPPXIFJSA-N 0 3 488.588 3.529 1 0 JHAFHN CC[C@H](C)[C@@H](N)C(=O)N1CC(=O)N(CCC[C@@H](C)Nc2cc(OC)cc3cccnc32)C1(C)C ZINC000045254590 563182395 /nfs/dbraw/zinc/18/23/95/563182395.db2.gz DZAYSNMORFTPOY-YZZKKUAISA-N 0 3 469.630 3.604 1 0 JHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 ZINC000045287257 563184233 /nfs/dbraw/zinc/18/42/33/563184233.db2.gz XWEJEFXIDWSXKS-ZWEKWIFMSA-N 0 3 489.607 3.641 1 0 JHAFHN O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2[C@H]1O ZINC000049032880 563198138 /nfs/dbraw/zinc/19/81/38/563198138.db2.gz NIXRJYAVIHNUGH-VQTJNVASSA-N 0 3 463.342 3.993 1 0 JHAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)C1CCN(C)CC1 ZINC000049125529 563202970 /nfs/dbraw/zinc/20/29/70/563202970.db2.gz PRFSOMOJBAKDBH-XMMPIXPASA-N 0 3 463.603 3.685 1 0 JHAFHN COC(=O)c1ccc([C@H](/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1 ZINC000008020977 562938643 /nfs/dbraw/zinc/93/86/43/562938643.db2.gz IMAYAYIEWCZMPI-ABAGBSDESA-N 0 3 493.604 3.845 1 0 JHAFHN CC(C)N(CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1 ZINC000009211140 562955697 /nfs/dbraw/zinc/95/56/97/562955697.db2.gz POXDKIBVWUQNDS-HSZRJFAPSA-N 0 3 489.668 3.796 3 0 JHAFHN Cc1c(-c2ccccc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F ZINC000013519312 562970711 /nfs/dbraw/zinc/97/07/11/562970711.db2.gz GVKQLQJVOANAGO-UHFFFAOYSA-N 0 3 490.554 3.881 1 0 JHAFHN CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C ZINC000013522449 562971053 /nfs/dbraw/zinc/97/10/53/562971053.db2.gz IATHLVLOUBBAJT-UHFFFAOYSA-N 0 3 479.600 3.893 1 0 JHAFHN COc1ccc([C@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650831 562981630 /nfs/dbraw/zinc/98/16/30/562981630.db2.gz NBWSZUBDTQVNLG-IFMALSPDSA-N 0 3 464.484 3.880 1 0 JHAFHN O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013782321 562992520 /nfs/dbraw/zinc/99/25/20/562992520.db2.gz QULOUYMPQMKBPJ-UHFFFAOYSA-N 0 3 480.421 3.765 1 0 JHAFHN C=CC(=O)Nc1cc2c(cc1OCCCN1CCN(C)CC1)ncnc2Nc1cccc(C)c1 ZINC000022939590 563019451 /nfs/dbraw/zinc/01/94/51/563019451.db2.gz YGLXIEDANXSHCZ-UHFFFAOYSA-N 0 3 460.582 3.823 1 0 JHAFHN COCCCNCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026498164 563028973 /nfs/dbraw/zinc/02/89/73/563028973.db2.gz LSUURUVYLQJSHE-UHFFFAOYSA-N 0 3 460.619 3.715 1 0 JHAFHN CCC(=O)Nc1ccc(OC[C@H](O)CNCCNC(=O)Cc2ccccc2)c(C2CCCCC2)c1 ZINC000027181754 563040776 /nfs/dbraw/zinc/04/07/76/563040776.db2.gz DZESAYXZXIKJSS-XMMPIXPASA-N 0 3 481.637 3.771 1 0 JHAFHN O=C1CC[C@@](CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000027622370 563047322 /nfs/dbraw/zinc/04/73/22/563047322.db2.gz LMKMRFFYQLXLLE-VWLOTQADSA-N 0 3 480.480 3.795 1 0 JHAFHN CO[C@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2cccs2)CC1 ZINC000028016785 563055101 /nfs/dbraw/zinc/05/51/01/563055101.db2.gz CDHJITUHOCSPJU-LEWJYISDSA-N 0 3 488.650 3.771 1 0 JHAFHN CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2ccccc2)CC1 ZINC000028103150 563056128 /nfs/dbraw/zinc/05/61/28/563056128.db2.gz KOOSDBJQDYAFAS-GOTSBHOMSA-N 0 3 482.621 3.710 1 0 JHAFHN CO[C@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCc2ccccc2)CC1 ZINC000028103144 563056134 /nfs/dbraw/zinc/05/61/34/563056134.db2.gz KOOSDBJQDYAFAS-DHIUTWEWSA-N 0 3 482.621 3.710 1 0 JHAFHN COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)cc2)c(C)c1 ZINC000028463966 563064853 /nfs/dbraw/zinc/06/48/53/563064853.db2.gz UNYWHGUXRKLPLU-PKTZIBPZSA-N 0 3 464.610 3.573 1 0 JHAFHN CSc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000038403877 563134392 /nfs/dbraw/zinc/13/43/92/563134392.db2.gz WBPSLXPFDYXHRH-LEWJYISDSA-N 0 3 494.583 3.957 1 0 JHAFHN CN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc21 ZINC000040394340 563138724 /nfs/dbraw/zinc/13/87/24/563138724.db2.gz GEOOHIQBQVMRHI-ONEGZZNKSA-N 0 3 460.397 3.921 1 0 JHAFHN [NH2+]=C([N-]C(=O)C[C@H](c1nccn1Cc1ccccc1)c1ccc(F)c(F)c1)NCCCc1c[nH]cn1 ZINC000040894072 563153633 /nfs/dbraw/zinc/15/36/33/563153633.db2.gz HDDMVAQKQDEVQJ-NRFANRHFSA-N 0 3 491.546 3.728 1 0 JHAFHN Cn1ncc2c1ccc1ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c21 ZINC000045229112 563180635 /nfs/dbraw/zinc/18/06/35/563180635.db2.gz IFZMFGQKQQOBFJ-UHFFFAOYSA-N 0 3 493.011 3.738 1 0 JHAFHN COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)CC(C)C)C2(C)C)c1 ZINC000045289674 563184755 /nfs/dbraw/zinc/18/47/55/563184755.db2.gz HBFCERFDHZLEFB-WIYYLYMNSA-N 0 3 469.630 3.604 1 0 JHAFHN CC(C)(C)OC(=O)n1ccc2cc(CNC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045301323 563185787 /nfs/dbraw/zinc/18/57/87/563185787.db2.gz BEGNUDOBMBZOAF-RUZDIDTESA-N 0 3 483.519 3.972 1 0 JHAFHN O=C(c1ccc(I)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000049072064 563201474 /nfs/dbraw/zinc/20/14/74/563201474.db2.gz HCBFOCKPCRRNTE-IAGOWNOFSA-N 0 3 467.372 3.776 1 0 JHAFHN Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CNCCCO)c2)c1 ZINC000059814098 563209270 /nfs/dbraw/zinc/20/92/70/563209270.db2.gz APJHFWPKGVVSKI-UHFFFAOYSA-N 0 3 479.606 3.549 1 0 JHAFHN CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2 ZINC000085593004 291510175 /nfs/dbraw/zinc/51/01/75/291510175.db2.gz YZSHRIDQLYHLRR-DYCBMTEISA-N 0 3 455.551 3.520 1 0 biogenic,in-vitro JHAFHN CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567632 560070377 /nfs/dbraw/zinc/07/03/77/560070377.db2.gz VRRCMSFFKZUYDL-IDISGSTGSA-N 0 3 493.556 3.949 1 0 biogenic,in-vitro JHAFHN C[C@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C)c1ccccc1 ZINC000013557188 562973989 /nfs/dbraw/zinc/97/39/89/562973989.db2.gz JSBLJFPGKGASNL-SFHVURJKSA-N 0 3 489.620 3.636 1 0 JHAFHN COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O ZINC000013609704 562979162 /nfs/dbraw/zinc/97/91/62/562979162.db2.gz LUSVRJUVWGOGKU-QHCPKHFHSA-N 0 3 459.521 3.881 1 0 JHAFHN O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375921 563026117 /nfs/dbraw/zinc/02/61/17/563026117.db2.gz XJMYQSULBMVILP-BDYUSTAISA-N 0 3 484.575 3.723 1 0 JHAFHN Clc1ccc2c(c1)nccc2NCCCN1CCN(CCCN[C@H]2Cc3ccccc3CN2)CC1 ZINC000027645530 563048286 /nfs/dbraw/zinc/04/82/86/563048286.db2.gz LPTCMGDBLJZDIZ-MUUNZHRXSA-N 0 3 493.099 3.960 1 0 JHAFHN CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 ZINC000028457282 563064220 /nfs/dbraw/zinc/06/42/20/563064220.db2.gz XQYRZJRJIFRNGI-UXHICEINSA-N 0 3 470.639 3.716 1 0 JHAFHN CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@@H]2c2cccc4ccncc42)C=C3[C@@H](O)[C@@H]1O ZINC000028872511 563084219 /nfs/dbraw/zinc/08/42/19/563084219.db2.gz DNEZXQNZBCOZCO-HIGLSOHYSA-N 0 3 486.612 3.528 1 0 JHAFHN COc1cc(CN(C)C)ccc1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1 ZINC000029041704 563091754 /nfs/dbraw/zinc/09/17/54/563091754.db2.gz VDDMGPIPCZFWJX-UHFFFAOYSA-N 0 3 490.564 3.935 1 0 JHAFHN Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)nc(NCCc3ccccc3)n2)cc1 ZINC000029127810 563095844 /nfs/dbraw/zinc/09/58/44/563095844.db2.gz UAILMHCJUQOMGV-UHFFFAOYSA-N 0 3 454.538 3.555 1 0 JHAFHN C[C@H](NCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029557918 563106782 /nfs/dbraw/zinc/10/67/82/563106782.db2.gz CVEMWPNQHFKFCM-DWACAAAGSA-N 0 3 482.628 3.775 1 0 JHAFHN O[C@@H](COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029568361 563107547 /nfs/dbraw/zinc/10/75/47/563107547.db2.gz CGYQPWOEGMAZMS-HSZRJFAPSA-N 0 3 457.578 3.796 1 0 JHAFHN CC(=O)OC[C@@H](CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035953216 563121514 /nfs/dbraw/zinc/12/15/14/563121514.db2.gz HOBHLVNTLDSDAT-DEOSSOPVSA-N 0 3 497.595 3.688 1 0 JHAFHN COCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040393404 563138448 /nfs/dbraw/zinc/13/84/48/563138448.db2.gz RMMUDGAIHYRSFJ-SQJMNOBHSA-N 0 3 461.002 3.992 1 0 JHAFHN COc1cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c2c(C(C)C)c1 ZINC000043022618 563165108 /nfs/dbraw/zinc/16/51/08/563165108.db2.gz XLVSUPNJFAEBJI-UHFFFAOYSA-N 0 3 477.609 3.598 1 0 JHAFHN CCCNc1ccc2nccc(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045191921 563176058 /nfs/dbraw/zinc/17/60/58/563176058.db2.gz FJJYJUNWRFKDMC-UHFFFAOYSA-N 0 3 491.665 3.688 1 0 JHAFHN CN(c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1)C1CCN(Cc2ccccc2)CC1 ZINC000045195887 563177684 /nfs/dbraw/zinc/17/76/84/563177684.db2.gz MXZVSROWRFKHQX-UHFFFAOYSA-N 0 3 465.623 3.866 1 0 JHAFHN COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000045227849 563180136 /nfs/dbraw/zinc/18/01/36/563180136.db2.gz AIMWEXZDOWGNME-HSZRJFAPSA-N 0 3 496.608 3.714 1 0 JHAFHN N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F ZINC000045244951 563181488 /nfs/dbraw/zinc/18/14/88/563181488.db2.gz ZZLPVDNDSHNNIW-ABAIWWIYSA-N 0 3 462.394 3.704 1 0 JHAFHN CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1 ZINC000058563907 563207422 /nfs/dbraw/zinc/20/74/22/563207422.db2.gz XIWBIVHGXQNDRO-UHFFFAOYSA-N 0 3 488.632 3.551 1 0 JHAFHN CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1)C1CCN(C)CC1 ZINC000003367932 562927022 /nfs/dbraw/zinc/92/70/22/562927022.db2.gz LEHUMZYQWSCVKG-UHFFFAOYSA-N 0 3 470.422 3.985 3 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1ccnn1 ZINC000003963242 562931142 /nfs/dbraw/zinc/93/11/42/562931142.db2.gz SYXYFNLGUUQTIU-XMMPIXPASA-N 0 3 481.547 3.516 1 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000003992184 562931759 /nfs/dbraw/zinc/93/17/59/562931759.db2.gz SQJJYHFSTOCHPK-RUZDIDTESA-N 0 3 470.573 3.562 1 0 JHAFHN CC[C@@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012025679 562958532 /nfs/dbraw/zinc/95/85/32/562958532.db2.gz NJHAXDGJFZQSOI-DFBJGRDBSA-N 0 3 469.607 3.809 1 0 JHAFHN CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687645 562984579 /nfs/dbraw/zinc/98/45/79/562984579.db2.gz PGJMHAKZBJVAEO-OAQYLSRUSA-N 0 3 451.636 3.507 1 0 JHAFHN CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 ZINC000013981372 563005211 /nfs/dbraw/zinc/00/52/11/563005211.db2.gz YRYMNUWIOHEDMZ-RTWAWAEBSA-N 0 3 454.640 3.880 1 0 JHAFHN CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)-c1ccccc1C2=O)Cc1ccccc1 ZINC000026749326 563035166 /nfs/dbraw/zinc/03/51/66/563035166.db2.gz XSNGHMYVAVSAGU-UHFFFAOYSA-N 0 3 473.598 3.651 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1N1CCNCC1 ZINC000027650042 563048494 /nfs/dbraw/zinc/04/84/94/563048494.db2.gz JFOODCMHJBJBFA-UHFFFAOYSA-N 0 3 450.775 3.866 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1 ZINC000027656681 563049214 /nfs/dbraw/zinc/04/92/14/563049214.db2.gz ILTMQKYWOPLCSC-UHFFFAOYSA-N 0 3 450.775 3.866 1 0 JHAFHN COc1cc(C)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027988773 563053917 /nfs/dbraw/zinc/05/39/17/563053917.db2.gz FXRKWCUKVZCRPR-UHFFFAOYSA-N 0 3 456.992 3.590 1 0 JHAFHN CCNc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1 ZINC000028372408 563062342 /nfs/dbraw/zinc/06/23/42/563062342.db2.gz RGNMFHPLISZYLE-FQEVSTJZSA-N 0 3 497.571 3.900 1 0 JHAFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F ZINC000028967888 563089536 /nfs/dbraw/zinc/08/95/36/563089536.db2.gz QTVNDHFXVZVLIP-BEFAXECRSA-N 0 3 497.443 3.800 1 0 JHAFHN CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2cccs2)CC1 ZINC000029125371 563094748 /nfs/dbraw/zinc/09/47/48/563094748.db2.gz UWJUTWPLYJXYLV-UHFFFAOYSA-N 0 3 455.045 3.928 1 0 JHAFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000036476002 563130396 /nfs/dbraw/zinc/13/03/96/563130396.db2.gz QWWMIXXQNLRXIB-ATTGEPADSA-N 0 3 484.596 3.666 1 0 JHAFHN O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038802926 563135560 /nfs/dbraw/zinc/13/55/60/563135560.db2.gz SXFCZOCWXLILSQ-FQEVSTJZSA-N 0 3 474.960 3.581 1 0 JHAFHN O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532)c1cnc2ccccc2c1 ZINC000040403020 563139634 /nfs/dbraw/zinc/13/96/34/563139634.db2.gz LSUKIFCNOSCSGZ-BJXGRRSKSA-N 0 3 496.563 3.938 1 0 JHAFHN CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040565063 563145465 /nfs/dbraw/zinc/14/54/65/563145465.db2.gz XXMOELLDJIUFFS-SANMLTNESA-N 0 3 477.515 3.828 1 0 JHAFHN COc1nc2c(cc1F)ncc(Cl)c2CCN1CCC(NCc2ccc3c(c2)NC(=O)CO3)CC1 ZINC000045201142 563178038 /nfs/dbraw/zinc/17/80/38/563178038.db2.gz QQVWMPSRDRAOSY-UHFFFAOYSA-N 0 3 499.974 3.559 1 0 JHAFHN CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1 ZINC000058650329 563208575 /nfs/dbraw/zinc/20/85/75/563208575.db2.gz JQWPDTBHOVYRPB-UHFFFAOYSA-N 0 3 482.658 3.880 1 0 in-vitro JHAFHN Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913542 562957954 /nfs/dbraw/zinc/95/79/54/562957954.db2.gz BFDRCBJTQBCSMH-YIXXDRMTSA-N 0 3 462.594 3.537 1 0 JHAFHN COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2)[C@@H]3O)cc1O ZINC000011978211 562958129 /nfs/dbraw/zinc/95/81/29/562958129.db2.gz LXVMOEQLWXXMDI-FTJBHMTQSA-N 0 3 458.558 3.780 1 0 JHAFHN CNCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588664 562977694 /nfs/dbraw/zinc/97/76/94/562977694.db2.gz ABSGECIJVBAYGR-SANMLTNESA-N 0 3 484.600 3.823 1 0 JHAFHN COc1cc2c(cc1OC)CN([C@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000022930503 563018154 /nfs/dbraw/zinc/01/81/54/563018154.db2.gz NVIVNAFZSPJJAX-NRFANRHFSA-N 0 3 454.567 3.724 1 0 JHAFHN CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1 ZINC000022941826 563019859 /nfs/dbraw/zinc/01/98/59/563019859.db2.gz TWSKIHWXLLKVLC-UHFFFAOYSA-N 0 3 489.411 3.539 1 0 JHAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc[n+]([O-])cc3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028245193 563058777 /nfs/dbraw/zinc/05/87/77/563058777.db2.gz RSKYYZVFQNZCRU-JXMROGBWSA-N 0 3 496.611 3.940 1 0 JHAFHN Cn1c(Cc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000028636269 563071732 /nfs/dbraw/zinc/07/17/32/563071732.db2.gz ZYIOQMMUZFYJNO-JOCHJYFZSA-N 0 3 455.566 3.506 1 0 JHAFHN Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C ZINC000035261946 563119580 /nfs/dbraw/zinc/11/95/80/563119580.db2.gz BACSZMCLZIDTIO-IBGZPJMESA-N 0 3 451.550 3.888 1 0 in-vivo JHAFHN CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(C5=CC[C@H]6OCCO[C@@H]6C5)ccc4c3=O)cn2)C1 ZINC000036351609 563126955 /nfs/dbraw/zinc/12/69/55/563126955.db2.gz MXYLYLDLHACXFI-YMVVMYQSSA-N 0 3 473.573 3.957 1 0 JHAFHN O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000036435477 563130173 /nfs/dbraw/zinc/13/01/73/563130173.db2.gz HCIIIHBTLQASRG-DEOSSOPVSA-N 0 3 469.029 3.663 1 0 in-vitro JHAFHN CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCCNCCOC)c(Cl)cc2Cl)s1 ZINC000037246102 563130906 /nfs/dbraw/zinc/13/09/06/563130906.db2.gz SZHAICFRANHMKQ-UHFFFAOYSA-N 0 3 484.409 3.612 1 0 JHAFHN Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)n2)n1C(C)C ZINC000040846214 563149259 /nfs/dbraw/zinc/14/92/59/563149259.db2.gz AEZMHSFAAKOLNC-UHFFFAOYSA-N 0 3 451.550 3.936 1 0 JHAFHN O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532)c1ccc2ccccc2n1 ZINC000040914385 563155179 /nfs/dbraw/zinc/15/51/79/563155179.db2.gz YJAZHMHKHAZEMM-BJXGRRSKSA-N 0 3 496.563 3.938 1 0 JHAFHN COc1cccc(CN2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)c1OC ZINC000045193363 563176603 /nfs/dbraw/zinc/17/66/03/563176603.db2.gz QCSOJRBGKOQXLE-NRFANRHFSA-N 0 3 462.550 3.890 1 0 JHAFHN O=C1[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000061921255 563211045 /nfs/dbraw/zinc/21/10/45/563211045.db2.gz KFWNEDVZXVXVTQ-VIDGLSEISA-N 0 3 479.580 3.694 3 0 JHAFHN O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960435 562926453 /nfs/dbraw/zinc/92/64/53/562926453.db2.gz OSEXQBXDAZKUNR-UHFFFAOYSA-N 0 3 483.572 3.920 3 0 JHAFHN OC[C@H](NC1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000003827602 562929374 /nfs/dbraw/zinc/92/93/74/562929374.db2.gz VPZGVIBJHBLZSH-LVXARBLLSA-N 0 3 480.563 3.556 1 0 JHAFHN Cc1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913541 562957959 /nfs/dbraw/zinc/95/79/59/562957959.db2.gz BFDRCBJTQBCSMH-KCWPFWIISA-N 0 3 462.594 3.537 1 0 JHAFHN Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913540 562957979 /nfs/dbraw/zinc/95/79/79/562957979.db2.gz BFDRCBJTQBCSMH-WNCULLNHSA-N 0 3 462.594 3.537 1 0 JHAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](COCCCc1ccccc1)COC(C)(C)C ZINC000013447999 562964469 /nfs/dbraw/zinc/96/44/69/562964469.db2.gz VPGFGOKAQKDDNQ-DHLKQENFSA-N 0 3 456.627 3.828 1 0 JHAFHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1 ZINC000013493016 562970152 /nfs/dbraw/zinc/97/01/52/562970152.db2.gz TZCZMKAONNBNIA-UHFFFAOYSA-N 0 3 473.556 3.759 1 0 JHAFHN COc1cccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)c1 ZINC000013558924 562974482 /nfs/dbraw/zinc/97/44/82/562974482.db2.gz CEWRMCPTHVCUHF-HXUWFJFHSA-N 0 3 454.567 3.644 1 0 JHAFHN [NH3+]CCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000013588719 562977738 /nfs/dbraw/zinc/97/77/38/562977738.db2.gz PFINALOXYBWKEC-VWLOTQADSA-N 0 3 495.587 3.648 1 0 JHAFHN [NH3+]CCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000013588719 562977739 /nfs/dbraw/zinc/97/77/39/562977739.db2.gz PFINALOXYBWKEC-VWLOTQADSA-N 0 3 495.587 3.648 1 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1 ZINC000013588689 562977747 /nfs/dbraw/zinc/97/77/47/562977747.db2.gz XLHDYTQMNPVLMS-MHZLTWQESA-N 0 3 498.627 3.803 1 0 JHAFHN COc1cccc2sc3c([nH]c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c3=O)c21 ZINC000013807884 562995465 /nfs/dbraw/zinc/99/54/65/562995465.db2.gz VDWLXTZJSKQKLN-MAUKXSAKSA-N 0 3 477.586 3.584 1 0 JHAFHN CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 ZINC000022939630 563019471 /nfs/dbraw/zinc/01/94/71/563019471.db2.gz ALESBZWZJZPACS-UHFFFAOYSA-N 0 3 460.409 3.957 1 0 JHAFHN COc1ccc(OC[C@@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000026143325 563022235 /nfs/dbraw/zinc/02/22/35/563022235.db2.gz WFTZGKHFAXEEJA-DEOSSOPVSA-N 0 3 458.602 3.941 1 0 JHAFHN CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)cc2)cc1 ZINC000026938588 563037656 /nfs/dbraw/zinc/03/76/56/563037656.db2.gz OVCNOIHPNADPMG-AQOFXNMISA-N 0 3 473.573 3.997 1 0 JHAFHN COc1cc(Cl)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027991486 563053985 /nfs/dbraw/zinc/05/39/85/563053985.db2.gz MZZBSTGGDUQDAN-UHFFFAOYSA-N 0 3 477.410 3.935 1 0 JHAFHN CO[C@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2ccccc2)CC1 ZINC000028103156 563056167 /nfs/dbraw/zinc/05/61/67/563056167.db2.gz KOOSDBJQDYAFAS-XZOQPEGZSA-N 0 3 482.621 3.710 1 0 JHAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/C3N=CC=N3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028245652 563058910 /nfs/dbraw/zinc/05/89/10/563058910.db2.gz PZPRARUTCOBCOY-MDZDMXLPSA-N 0 3 469.589 3.631 1 0 JHAFHN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@H]1CN2 ZINC000028654956 563074318 /nfs/dbraw/zinc/07/43/18/563074318.db2.gz JODRRUQCPGURFJ-JYLBGEBTSA-N 0 3 462.594 3.570 1 0 JHAFHN CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000028895340 563085598 /nfs/dbraw/zinc/08/55/98/563085598.db2.gz WMTXYZYNWQVETD-VWLOTQADSA-N 0 3 469.651 3.744 1 0 JHAFHN Cn1c2c(nc1C(F)(F)F)[C@@H](C1CC1)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2 ZINC000028956780 563088356 /nfs/dbraw/zinc/08/83/56/563088356.db2.gz PAHQIDQIWNHKDU-CWTRNNRKSA-N 0 3 460.422 3.652 1 0 JHAFHN CCN(CC)CCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2S(=O)(=O)c31 ZINC000029324243 563100336 /nfs/dbraw/zinc/10/03/36/563100336.db2.gz VFINBNGTPDUPDX-UHFFFAOYSA-N 0 3 469.655 3.945 1 0 JHAFHN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCCN1[C@@H]2c1ccc(-c2ccc(C(C)=O)cc2)cc1 ZINC000036386475 563128748 /nfs/dbraw/zinc/12/87/48/563128748.db2.gz LYDAVVHINZSXHK-MUCKBHKGSA-N 0 3 474.557 3.630 3 0 JHAFHN COCCN(C(=O)Cc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040393402 563138471 /nfs/dbraw/zinc/13/84/71/563138471.db2.gz RMMUDGAIHYRSFJ-OFVILXPXSA-N 0 3 461.002 3.992 1 0 JHAFHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040395132 563139017 /nfs/dbraw/zinc/13/90/17/563139017.db2.gz KRZYPYCEMGWWDP-ZDUSSCGKSA-N 0 3 456.428 3.572 1 0 JHAFHN CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040412450 563140967 /nfs/dbraw/zinc/14/09/67/563140967.db2.gz UNNDDWDUVLBXRL-UHFFFAOYSA-N 0 3 453.564 3.775 1 0 JHAFHN COCCN(C(=O)COc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040865730 563151007 /nfs/dbraw/zinc/15/10/07/563151007.db2.gz URNXZPMTXANSSI-SQJMNOBHSA-N 0 3 477.001 3.829 1 0 JHAFHN CCCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040949301 563159122 /nfs/dbraw/zinc/15/91/22/563159122.db2.gz ILAQQJWJVACKMN-UHFFFAOYSA-N 0 3 496.615 3.681 1 0 JHAFHN O=C(Cn1c2ccccc2nc1C(F)(F)F)N1CCN(c2ccccc2)C[C@H]1CN1CCCC1 ZINC000040980342 563162404 /nfs/dbraw/zinc/16/24/04/563162404.db2.gz MWNBQEPXIHQATN-HXUWFJFHSA-N 0 3 471.527 3.868 1 0 JHAFHN N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F ZINC000043123536 563167839 /nfs/dbraw/zinc/16/78/39/563167839.db2.gz JUMMJPACZXTMNS-HIFRSBDPSA-N 0 3 460.422 3.881 1 0 JHAFHN COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c2ccccc12 ZINC000003816875 562929010 /nfs/dbraw/zinc/92/90/10/562929010.db2.gz WCMJQWVGKBVEQR-HSZRJFAPSA-N 0 3 493.629 3.694 1 0 JHAFHN CN1CC[C@H](c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1 ZINC000006013361 562936401 /nfs/dbraw/zinc/93/64/01/562936401.db2.gz DAUBLWHUGYHXTF-AWEZNQCLSA-N 0 3 466.344 3.902 1 0 JHAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687577 562984607 /nfs/dbraw/zinc/98/46/07/562984607.db2.gz PGRDLOCHNYIVFO-JOCHJYFZSA-N 0 3 476.646 3.599 1 0 JHAFHN CN1CCN(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CC1 ZINC000021289276 563016674 /nfs/dbraw/zinc/01/66/74/563016674.db2.gz AEPFNBDPODWKEH-UHFFFAOYSA-N 0 3 456.392 3.580 1 0 JHAFHN Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F ZINC000022446259 563017068 /nfs/dbraw/zinc/01/70/68/563017068.db2.gz SGMZXGQIMCPURW-UHFFFAOYSA-N 0 3 450.537 3.820 1 0 JHAFHN C[C@@H](CN1CCN(C[C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927938 563018018 /nfs/dbraw/zinc/01/80/18/563018018.db2.gz YHDSDSYGZUMRGB-NVQXNPDNSA-N 0 3 469.073 3.765 1 0 JHAFHN C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928040 563018185 /nfs/dbraw/zinc/01/81/85/563018185.db2.gz ZRDZWAODNISQMA-RLWLMLJZSA-N 0 3 487.063 3.904 1 0 JHAFHN Clc1ccc2c(c1)nccc2NCCCN1CCN(CCCN[C@@H]2Cc3ccccc3CN2)CC1 ZINC000027645522 563048314 /nfs/dbraw/zinc/04/83/14/563048314.db2.gz LPTCMGDBLJZDIZ-NDEPHWFRSA-N 0 3 493.099 3.960 1 0 JHAFHN N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128440 563057121 /nfs/dbraw/zinc/05/71/21/563057121.db2.gz SZPPHNMVCBJCRW-FGZHOGPDSA-N 0 3 461.468 3.637 1 0 JHAFHN O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCOc3ccccc3)c2)ccc1[O-] ZINC000028382854 563063029 /nfs/dbraw/zinc/06/30/29/563063029.db2.gz BBSLSOKVEMCSEB-SANMLTNESA-N 0 3 450.535 3.674 1 0 JHAFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccccc3Cl)s2)C1)[C@@H]1CCN(C)C1 ZINC000028461274 563064669 /nfs/dbraw/zinc/06/46/69/563064669.db2.gz MHTQBXQOUGXETQ-SJORKVTESA-N 0 3 461.031 3.971 1 0 JHAFHN O=S(=O)(c1ccccc1Cl)N1CCC(N2CC[C@@](O)(c3ccc(Cl)cc3)C2)CC1 ZINC000029126025 563095034 /nfs/dbraw/zinc/09/50/34/563095034.db2.gz UKBMMFIGTSZCLE-NRFANRHFSA-N 0 3 455.407 3.740 1 0 JHAFHN O=C1/C(=C/N2CCN(CC3CC3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 ZINC000039215747 563136502 /nfs/dbraw/zinc/13/65/02/563136502.db2.gz JTQHLLFLHQKKJN-XLNRJJMWSA-N 0 3 459.981 3.805 1 0 JHAFHN COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c1 ZINC000040422073 563141799 /nfs/dbraw/zinc/14/17/99/563141799.db2.gz HBFCERFDHZLEFB-NQIIRXRSSA-N 0 3 469.630 3.604 1 0 JHAFHN CC(C)OC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCCN(C)C ZINC000040875025 563152097 /nfs/dbraw/zinc/15/20/97/563152097.db2.gz JJYWKYDFAWBSCJ-UHFFFAOYSA-N 0 3 452.580 3.896 1 0 JHAFHN O=C(/C=C/c1ccccc1)O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000040913485 563154935 /nfs/dbraw/zinc/15/49/35/563154935.db2.gz JGNAFYMWPWRALJ-QGCOSWPOSA-N 0 3 471.553 3.790 1 0 JHAFHN CN(C)CCNC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000043059782 563165615 /nfs/dbraw/zinc/16/56/15/563165615.db2.gz LBMOATDHLVFWMQ-UHFFFAOYSA-N 0 3 496.493 3.959 1 0 JHAFHN C[C@H](CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043075140 563166597 /nfs/dbraw/zinc/16/65/97/563166597.db2.gz ZKNHNSUTNUCHID-OAHLLOKOSA-N 0 3 475.592 3.920 1 0 JHAFHN COc1cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c2c(C2CCC2)c1 ZINC000043077262 563166784 /nfs/dbraw/zinc/16/67/84/563166784.db2.gz CFOAWNKMMBOXJJ-UHFFFAOYSA-N 0 3 489.620 3.742 1 0 JHAFHN O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC[C@H](CO)C1 ZINC000043119465 563167277 /nfs/dbraw/zinc/16/72/77/563167277.db2.gz HOTDCTULQONLKR-IBGZPJMESA-N 0 3 464.532 3.874 1 0 JHAFHN O=S(=O)([N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccc2c(c1)OCCO2 ZINC000045194806 563177269 /nfs/dbraw/zinc/17/72/69/563177269.db2.gz WXIJVZTUCZFTAB-UHFFFAOYSA-N 0 3 485.650 3.751 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 ZINC000045202708 563178943 /nfs/dbraw/zinc/17/89/43/563178943.db2.gz UZCBCCDRSMJUOD-DEOSSOPVSA-N 0 3 467.520 3.686 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5cc(F)ccc5o4)CC3)c2c1 ZINC000045210115 563179269 /nfs/dbraw/zinc/17/92/69/563179269.db2.gz QKBDCYVUOYNBLR-QHCPKHFHSA-N 0 3 450.514 3.811 1 0 JHAFHN O=C(N[C@@H](CN1CCCC1)c1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300728 563185657 /nfs/dbraw/zinc/18/56/57/563185657.db2.gz DCWFFAOCHUXWAD-XZOQPEGZSA-N 0 3 476.042 3.837 1 0 JHAFHN CN(CCCCOc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998899 563196806 /nfs/dbraw/zinc/19/68/06/563196806.db2.gz FVAQEQAOWYTQQW-QFIPXVFZSA-N 0 3 450.917 3.889 1 0 JHAFHN CN(CCCCOc1cccc(Br)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013666 563197101 /nfs/dbraw/zinc/19/71/01/563197101.db2.gz DYBGUUNVWVQPKR-JOCHJYFZSA-N 0 3 495.368 3.998 1 0 JHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@]3(C)CCCO3)c2)CC1 ZINC000058512257 563206824 /nfs/dbraw/zinc/20/68/24/563206824.db2.gz MPYBDRDFSBFESO-GVAUOCQISA-N 0 3 458.549 3.677 1 0 JHAFHN c1cnn(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)c1 ZINC000058583941 563207968 /nfs/dbraw/zinc/20/79/68/563207968.db2.gz XZALYZZHWXOXQO-HHHXNRCGSA-N 0 3 482.636 3.616 1 0 JHAFHN CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1 ZINC000006718448 562938165 /nfs/dbraw/zinc/93/81/65/562938165.db2.gz RAWMDYPMBWXMLV-OAQYLSRUSA-N 0 3 483.556 3.915 1 0 JHAFHN COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]1O ZINC000011972356 562958036 /nfs/dbraw/zinc/95/80/36/562958036.db2.gz DAOJXIKYZBBTFG-SXOMAYOGSA-N 0 3 486.568 3.803 1 0 JHAFHN CSc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c31)NC2=N ZINC000013450152 562964518 /nfs/dbraw/zinc/96/45/18/562964518.db2.gz FDVVNKILNKIAOR-UHFFFAOYSA-N 0 3 482.631 3.569 1 0 JHAFHN CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCO ZINC000013863677 563003513 /nfs/dbraw/zinc/00/35/13/563003513.db2.gz UFLUWNRWPWDTEF-ZZXKWVIFSA-N 0 3 456.344 3.555 1 0 JHAFHN CN1CCN([C@@H](CN2CCN(C[C@@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928094 563018051 /nfs/dbraw/zinc/01/80/51/563018051.db2.gz RKRDSFKNCKUCBZ-IGKIAQTJSA-N 0 3 481.084 3.691 1 0 JHAFHN CCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C ZINC000022930246 563018206 /nfs/dbraw/zinc/01/82/06/563018206.db2.gz APZSVJYVZHEMJV-UHFFFAOYSA-N 0 3 475.637 3.749 1 0 JHAFHN COc1ccc(OC[C@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000026143331 563022263 /nfs/dbraw/zinc/02/22/63/563022263.db2.gz WFTZGKHFAXEEJA-XMMPIXPASA-N 0 3 458.602 3.941 1 0 JHAFHN CN(C)CCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1 ZINC000028703525 563074955 /nfs/dbraw/zinc/07/49/55/563074955.db2.gz UGCOTKFGCFLGSC-UHFFFAOYSA-N 0 3 464.826 3.907 1 0 JHAFHN Cc1cccc(C)c1NC(=O)CNCCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028706798 563075696 /nfs/dbraw/zinc/07/56/96/563075696.db2.gz BLLHYECRSGPVDO-UHFFFAOYSA-N 0 3 476.543 3.979 1 0 JHAFHN O=C(NCCC1CCN(c2ccncc2)CC1)c1cc(NC(=O)c2ccccc2Cl)n[nH]1 ZINC000028711967 563076673 /nfs/dbraw/zinc/07/66/73/563076673.db2.gz PVZCAMQXLYHGIF-UHFFFAOYSA-N 0 3 452.946 3.747 1 0 JHAFHN Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041664 563091726 /nfs/dbraw/zinc/09/17/26/563091726.db2.gz IGEDPAQDLDJKOH-UHFFFAOYSA-N 0 3 460.538 3.927 1 0 JHAFHN Cc1ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000036415461 563130151 /nfs/dbraw/zinc/13/01/51/563130151.db2.gz SZXYFQNESVFLEF-UHFFFAOYSA-N 0 3 483.041 3.828 1 0 JHAFHN COc1ccc([N-]S(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000038217356 563133319 /nfs/dbraw/zinc/13/33/19/563133319.db2.gz IAAHOBVHBHRXHC-GASCZTMLSA-N 0 3 468.417 3.754 1 0 JHAFHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1 ZINC000040918366 563156264 /nfs/dbraw/zinc/15/62/64/563156264.db2.gz IYQKIGHXOHWEHK-AWEZNQCLSA-N 0 3 461.444 3.603 1 0 JHAFHN CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccnc(Cl)c3)n2)CC1 ZINC000040972954 563161407 /nfs/dbraw/zinc/16/14/07/563161407.db2.gz SQNFNQMIUOAVRI-UHFFFAOYSA-N 0 3 471.392 3.946 1 0 JHAFHN c1nn(C2CCN(Cc3ccccc3)CC2)c2nc(-c3ccncc3)nc(N3CCOCC3)c12 ZINC000045284514 563183698 /nfs/dbraw/zinc/18/36/98/563183698.db2.gz IDAUJEVADRLCHP-UHFFFAOYSA-N 0 3 455.566 3.562 1 0 JHAFHN CN1CCN(c2nc(NCCCNc3ccnc4cc(Cl)ccc43)nc(N3CCCCC3)n2)CC1 ZINC000045349512 563191592 /nfs/dbraw/zinc/19/15/92/563191592.db2.gz ZEWKZUYJBNUNCA-UHFFFAOYSA-N 0 3 496.063 3.729 1 0 JHAFHN CCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(CC)CCOC ZINC000061907375 563210659 /nfs/dbraw/zinc/21/06/59/563210659.db2.gz IXRSBYXSCYJVBH-UHFFFAOYSA-N 0 3 463.626 3.764 3 0 JHAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921187 563210893 /nfs/dbraw/zinc/21/08/93/563210893.db2.gz CEIAZAFITYLATJ-QTDDQOEGSA-N 0 3 491.554 3.912 3 0 JHAFHN O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1CC1CCN(c2ccncc2)CC1 ZINC000000592853 560178282 /nfs/dbraw/zinc/17/82/82/560178282.db2.gz BKWIJYNQPXKNMH-UHFFFAOYSA-N 0 3 499.036 3.638 1 0 in-vitro JHAFHN COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C ZINC000003933043 562930143 /nfs/dbraw/zinc/93/01/43/562930143.db2.gz KZCMMZOLCBZLNG-QHCPKHFHSA-N 0 3 466.607 3.699 1 0 JHAFHN COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)n[nH]2)CCO3)C1 ZINC000011974830 562958034 /nfs/dbraw/zinc/95/80/34/562958034.db2.gz VAAQKTAWVWLRBZ-NRFANRHFSA-N 0 3 460.578 3.970 1 0 JHAFHN COc1c(Br)cc(Br)c(CCN(C)C[C@@H](C)O)c1Br ZINC000013407381 562962302 /nfs/dbraw/zinc/96/23/02/562962302.db2.gz FLXJEWXCEATYOS-MRVPVSSYSA-N 0 3 460.004 3.838 1 0 JHAFHN Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCCN(CC(=O)Nc4cccc(CN)c4)C3=O)cc2)cc1 ZINC000013588672 562977784 /nfs/dbraw/zinc/97/77/84/562977784.db2.gz LAUMXWXWFPYGQQ-SANMLTNESA-N 0 3 484.600 3.870 1 0 JHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21 ZINC000013807887 562995447 /nfs/dbraw/zinc/99/54/47/562995447.db2.gz WILFKKPCOOPYST-QFBILLFUSA-N 0 3 461.587 3.883 1 0 JHAFHN O=c1oc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000013819796 562997218 /nfs/dbraw/zinc/99/72/18/562997218.db2.gz VRHQGOAVVGUACS-HXUWFJFHSA-N 0 3 494.617 3.956 1 0 JHAFHN COc1sc2c([nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c2=O)c1C(C)C ZINC000013863020 563003277 /nfs/dbraw/zinc/00/32/77/563003277.db2.gz KHIULIFNYWCVQZ-MAUKXSAKSA-N 0 3 469.607 3.554 1 0 JHAFHN COc1ccc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cc3)nc2c1C1CCCC1 ZINC000014945410 563006605 /nfs/dbraw/zinc/00/66/05/563006605.db2.gz OKBXSVAJDPTECF-UHFFFAOYSA-N 0 3 460.582 3.647 1 0 JHAFHN CC1(C)NC(=N)NC(=N)N1c1ccc(OCc2cccc(C(=O)N3CCCCC3)c2)c(Cl)c1 ZINC000016955419 563013241 /nfs/dbraw/zinc/01/32/41/563013241.db2.gz UQCDVHTWFMVDTR-UHFFFAOYSA-N 0 3 468.989 3.731 1 0 JHAFHN O=C1CC[C@](CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000022927874 563017942 /nfs/dbraw/zinc/01/79/42/563017942.db2.gz LMKMRFFYQLXLLE-RUZDIDTESA-N 0 3 480.480 3.795 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Br)c2Cl)cc1N1CCNCC1 ZINC000027654564 563048921 /nfs/dbraw/zinc/04/89/21/563048921.db2.gz SWYUHORONVNNJC-UHFFFAOYSA-N 0 3 495.226 3.975 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Br)cc1N1CCNCC1 ZINC000027654568 563048939 /nfs/dbraw/zinc/04/89/39/563048939.db2.gz RPKLCSFXSWUCLJ-UHFFFAOYSA-N 0 3 495.226 3.975 1 0 JHAFHN CC(=O)Nc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C ZINC000027730018 563050653 /nfs/dbraw/zinc/05/06/53/563050653.db2.gz MBOXDQDWMNAVJD-UHFFFAOYSA-N 0 3 450.583 3.819 1 0 JHAFHN CCCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O ZINC000028471445 563065458 /nfs/dbraw/zinc/06/54/58/563065458.db2.gz RKVACNZUJHMULO-UHFFFAOYSA-N 0 3 463.586 3.634 1 0 JHAFHN Nc1cc(N2CCN3[C@@H](COc4ccc5cccnc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000028635438 563071763 /nfs/dbraw/zinc/07/17/63/563071763.db2.gz CWSLUZVZYCYUDL-VQTJNVASSA-N 0 3 496.575 3.637 1 0 JHAFHN Cc1c2ccccc2sc1CN1CCc2[nH]c(=O)n(CCN(C)CCc3ccccn3)c(=O)c2C1 ZINC000028864152 563083497 /nfs/dbraw/zinc/08/34/97/563083497.db2.gz RSQLPCDHEBBQIL-UHFFFAOYSA-N 0 3 489.645 3.600 1 0 JHAFHN Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CNCCO6)c45)ccc32)c1 ZINC000028901108 563086109 /nfs/dbraw/zinc/08/61/09/563086109.db2.gz UEJUKJJOSDYORR-HSZRJFAPSA-N 0 3 487.539 3.515 1 0 JHAFHN C[C@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21 ZINC000028901162 563086174 /nfs/dbraw/zinc/08/61/74/563086174.db2.gz CJHNARCORXPMOD-DVECYGJZSA-N 0 3 483.576 3.937 1 0 JHAFHN CCN(CC)CCOC(=O)C(C)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(OC(=O)N(C)C)cc1 ZINC000029326193 563100421 /nfs/dbraw/zinc/10/04/21/563100421.db2.gz RLHGSWGTSDGUJR-UHFFFAOYSA-N 0 3 499.608 3.998 1 0 JHAFHN CC(C)(Cc1ccc(I)cc1)[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)ccc12 ZINC000029339290 563100930 /nfs/dbraw/zinc/10/09/30/563100930.db2.gz ZTJVIQDVUHZCCL-SFHVURJKSA-N 0 3 478.330 3.895 1 0 JHAFHN COc1ccc2ncc(F)c(CCN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000034211193 563112609 /nfs/dbraw/zinc/11/26/09/563112609.db2.gz PKNDKEPXOXQZNM-UHFFFAOYSA-N 0 3 481.597 3.618 1 0 JHAFHN O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc21)c1ccc(-c2ccc(F)cc2)nc1 ZINC000036351695 563127001 /nfs/dbraw/zinc/12/70/01/563127001.db2.gz ZCSQWNKUXLAGAZ-DEOSSOPVSA-N 0 3 456.521 3.933 1 0 JHAFHN CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCCN(C)C)c(Cl)cc2Cl)s1 ZINC000037246115 563130940 /nfs/dbraw/zinc/13/09/40/563130940.db2.gz FFCLCTHAQCJCLU-UHFFFAOYSA-N 0 3 454.383 3.937 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cccn1 ZINC000038578346 563135127 /nfs/dbraw/zinc/13/51/27/563135127.db2.gz AIRCJEQVEFTOIQ-XMMPIXPASA-N 0 3 499.537 3.655 1 0 JHAFHN N[C@@H](CC(=O)NC1(c2nc3c(cccc3Cl)s2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000040395435 563139184 /nfs/dbraw/zinc/13/91/84/563139184.db2.gz MCUQQWQJTSQJPK-OAHLLOKOSA-N 0 3 496.029 3.569 1 0 JHAFHN Cc1csc(NC(=O)N[C@@]2(C)CN(C)C(=O)O[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395689 563139289 /nfs/dbraw/zinc/13/92/89/563139289.db2.gz PUMZOGIVDCNTEI-NRYAXDJKSA-N 0 3 489.617 3.876 1 0 JHAFHN O=C1COc2cc(Cl)c(CNC3CCN(CCc4ccnc5c(F)cc(F)cc45)CC3)nc2N1 ZINC000045167257 563173003 /nfs/dbraw/zinc/17/30/03/563173003.db2.gz UQEWAHTXYDCLNJ-UHFFFAOYSA-N 0 3 487.938 3.689 1 0 JHAFHN CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1 ZINC000045168960 563174121 /nfs/dbraw/zinc/17/41/21/563174121.db2.gz HTPHKURJXXXLJA-RRPNLBNLSA-N 0 3 462.590 3.976 1 0 JHAFHN Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3ccc4nsnc4c3)C2)no1 ZINC000045195157 563177425 /nfs/dbraw/zinc/17/74/25/563177425.db2.gz RWCJJIFZYJOHPT-IBGZPJMESA-N 0 3 460.563 3.877 1 0 JHAFHN N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F ZINC000045303341 563187211 /nfs/dbraw/zinc/18/72/11/563187211.db2.gz UYZZZJUQEBZGOB-ABAIWWIYSA-N 0 3 462.394 3.704 1 0 JHAFHN Nc1ccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000049112042 563202348 /nfs/dbraw/zinc/20/23/48/563202348.db2.gz WQGKKKXVLJUOHD-UHFFFAOYSA-N 0 3 469.593 3.749 1 0 JHAFHN CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)C1CCN(C)CC1 ZINC000049125533 563202982 /nfs/dbraw/zinc/20/29/82/563202982.db2.gz PRFSOMOJBAKDBH-DEOSSOPVSA-N 0 3 463.603 3.685 1 0 JHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCCO3)c2)CC1 ZINC000058523534 563206884 /nfs/dbraw/zinc/20/68/84/563206884.db2.gz OPNYLVKDDWJTDR-GVAUOCQISA-N 0 3 458.549 3.893 1 0 JHAFHN FC(F)Oc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1 ZINC000058582029 563207812 /nfs/dbraw/zinc/20/78/12/563207812.db2.gz KDPARHGIXGQWED-QHCPKHFHSA-N 0 3 468.552 3.972 1 0 JHAFHN COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1 ZINC000061896163 563209800 /nfs/dbraw/zinc/20/98/00/563209800.db2.gz XFOKAXDYYBBYGJ-UHFFFAOYSA-N 0 3 457.534 3.537 3 0 JHAFHN CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(ccc(Cl)c31)C(=N)N2 ZINC000013450145 562964586 /nfs/dbraw/zinc/96/45/86/562964586.db2.gz BBBROVNIBRYDRU-UHFFFAOYSA-N 0 3 470.982 3.501 1 0 JHAFHN Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493000 562970049 /nfs/dbraw/zinc/97/00/49/562970049.db2.gz WOYBCGRCOVCAFT-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN [NH3+]CCc1ccc(Oc2ccc([O-])c(I)c2)c(I)c1 ZINC000013681013 562984107 /nfs/dbraw/zinc/98/41/07/562984107.db2.gz RKRRCKUQQDVLGU-UHFFFAOYSA-N 0 3 481.071 3.895 1 0 in-vitro JHAFHN COc1ccccc1N1CCN(CCCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000013839383 563001555 /nfs/dbraw/zinc/00/15/55/563001555.db2.gz SKHNQZNMIQHFQP-UHFFFAOYSA-N 0 3 484.600 3.763 1 0 JHAFHN CCN(CC)CCn1c(=O)oc(CCN2CCN(c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000026293499 563025838 /nfs/dbraw/zinc/02/58/38/563025838.db2.gz IQGZVIRZGHNHBK-UHFFFAOYSA-N 0 3 466.601 3.954 1 0 JHAFHN CCN(C(=O)NC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503667 563029372 /nfs/dbraw/zinc/02/93/72/563029372.db2.gz LNVYOJZDFJEMLZ-HSZRJFAPSA-N 0 3 486.682 3.607 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2Cl)cc1N1CCNCC1 ZINC000027648537 563048441 /nfs/dbraw/zinc/04/84/41/563048441.db2.gz MNVBYOALLQVEHY-UHFFFAOYSA-N 0 3 495.226 3.975 1 0 JHAFHN Cc1csc(NC(=O)N[C@@]2(C)CN(C)C(=O)O[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395691 563139280 /nfs/dbraw/zinc/13/92/80/563139280.db2.gz PUMZOGIVDCNTEI-WXVUKLJWSA-N 0 3 489.617 3.876 1 0 JHAFHN CC(C)CC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040429484 563143332 /nfs/dbraw/zinc/14/33/32/563143332.db2.gz PEDPGNNQVODCFO-ADWUDYDCSA-N 0 3 460.703 3.920 1 0 JHAFHN CCCN1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)C[C@]12COc1cccc(OC)c1C2 ZINC000040464948 563143999 /nfs/dbraw/zinc/14/39/99/563143999.db2.gz OKHZLUNVXJPWKS-GDLZYMKVSA-N 0 3 497.680 3.886 1 0 JHAFHN CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1 ZINC000043196750 563168439 /nfs/dbraw/zinc/16/84/39/563168439.db2.gz LKWNMPNQULFQLQ-UHFFFAOYSA-N 0 3 462.413 3.778 1 0 JHAFHN O=C(N[C@H](CN1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300722 563185598 /nfs/dbraw/zinc/18/55/98/563185598.db2.gz DCWFFAOCHUXWAD-PKTZIBPZSA-N 0 3 476.042 3.837 1 0 JHAFHN CC(C)CC1C(=O)N(COC(=O)[C@H](C)c2ccc(Oc3ccccc3)cc2)S(=O)(=O)N1C ZINC000058590894 563208056 /nfs/dbraw/zinc/20/80/56/563208056.db2.gz SMIKENOZDYVJQD-UTKZUKDTSA-N 0 3 460.552 3.517 1 0 JHAFHN COc1ccc(CN2CCC(C(=O)N[C@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)cc1 ZINC000061907531 563210645 /nfs/dbraw/zinc/21/06/45/563210645.db2.gz MFOJGSXZAIDLFU-AREMUKBSSA-N 0 3 459.546 3.937 3 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1 ZINC000003992187 562931789 /nfs/dbraw/zinc/93/17/89/562931789.db2.gz XLHDYTQMNPVLMS-HHHXNRCGSA-N 0 3 498.627 3.803 1 0 JHAFHN CCN(CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471162 562965529 /nfs/dbraw/zinc/96/55/29/562965529.db2.gz QCQVGWLAWRECNZ-RUZDIDTESA-N 0 3 485.506 3.882 1 0 JHAFHN COc1c([O-])cc(C(N)=[NH2+])cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F ZINC000013474052 562966591 /nfs/dbraw/zinc/96/65/91/562966591.db2.gz ONOANIQOXJFWMK-UHFFFAOYSA-N 0 3 472.448 3.953 1 0 JHAFHN Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493017 562970116 /nfs/dbraw/zinc/97/01/16/562970116.db2.gz SPHRCFFKJXRWLW-UHFFFAOYSA-N 0 3 489.555 3.592 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1ccnn1 ZINC000013977474 563005041 /nfs/dbraw/zinc/00/50/41/563005041.db2.gz SYXYFNLGUUQTIU-DEOSSOPVSA-N 0 3 481.547 3.516 1 0 JHAFHN C[C@H](CN1CCN(C[C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927942 563017947 /nfs/dbraw/zinc/01/79/47/563017947.db2.gz YHDSDSYGZUMRGB-GJZUVCINSA-N 0 3 469.073 3.765 1 0 JHAFHN COc1ccc(S(=O)(=O)N[C@@H](CN[C@@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 ZINC000026148917 563022315 /nfs/dbraw/zinc/02/23/15/563022315.db2.gz PLYWZGRFLDDWRF-SIKLNZKXSA-N 0 3 454.592 3.944 1 0 JHAFHN CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509265 563029645 /nfs/dbraw/zinc/02/96/45/563029645.db2.gz VKWFIQOEMOOVBX-HJOGWXRNSA-N 0 3 483.653 3.599 1 0 JHAFHN CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001261 563054338 /nfs/dbraw/zinc/05/43/38/563054338.db2.gz FOIATOGDCIIDMZ-SANMLTNESA-N 0 3 453.030 3.799 1 0 JHAFHN COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1F ZINC000028135299 563057593 /nfs/dbraw/zinc/05/75/93/563057593.db2.gz UHWFKVBMPMUNLY-NHCUHLMSSA-N 0 3 473.504 3.507 1 0 JHAFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028366444 563062051 /nfs/dbraw/zinc/06/20/51/563062051.db2.gz UYBMQHXQIGYVDZ-HWETWMPJSA-N 0 3 473.702 3.893 1 0 JHAFHN Cc1cccc(C)c1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1 ZINC000028456774 563064203 /nfs/dbraw/zinc/06/42/03/563064203.db2.gz JJJBNILCGMIDAN-UXHICEINSA-N 0 3 454.640 3.934 1 0 JHAFHN [NH3+][C@@H](Cn1c(=O)c(-c2cccc([O-])c2F)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1 ZINC000028476791 563066078 /nfs/dbraw/zinc/06/60/78/563066078.db2.gz MLXDVFHSAJLTKW-NRFANRHFSA-N 0 3 467.447 3.548 1 0 JHAFHN COc1ccc(C)c(O[C@@H](CCN2CCC(n3c4ccccc4n(CC(N)=O)c3=O)CC2)C(C)C)c1 ZINC000028874681 563084346 /nfs/dbraw/zinc/08/43/46/563084346.db2.gz CDYNZSOUMBLDST-VWLOTQADSA-N 0 3 494.636 3.736 1 0 JHAFHN Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CN(C)C)nc(-c3ccc(C)o3)n2)n1 ZINC000029041692 563091720 /nfs/dbraw/zinc/09/17/20/563091720.db2.gz XDIDHYHAQWZUJJ-UHFFFAOYSA-N 0 3 460.538 3.927 1 0 JHAFHN Cc1cccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C ZINC000029123629 563094285 /nfs/dbraw/zinc/09/42/85/563094285.db2.gz RHGFUVPBEKINNQ-UHFFFAOYSA-N 0 3 495.627 3.831 1 0 JHAFHN CC(C)CN(CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134489 563097866 /nfs/dbraw/zinc/09/78/66/563097866.db2.gz MMHOVLHNOCDHTK-PLVCOEKASA-N 0 3 479.665 3.896 1 0 JHAFHN COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386494 563128836 /nfs/dbraw/zinc/12/88/36/563128836.db2.gz QMBASYLCRSRXFQ-IFOBJOEFSA-N 0 3 482.964 3.699 3 0 JHAFHN COc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1 ZINC000040394726 563138894 /nfs/dbraw/zinc/13/88/94/563138894.db2.gz WPRIRISKDLZIEU-ZDUSSCGKSA-N 0 3 486.454 3.580 1 0 JHAFHN Cc1csc(NC(=O)N[C@]2(C)CN(C)C(=O)O[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395688 563139267 /nfs/dbraw/zinc/13/92/67/563139267.db2.gz PUMZOGIVDCNTEI-MFSJNOQSSA-N 0 3 489.617 3.876 1 0 JHAFHN COc1ccc(-n2ccnc2)cc1CNC1CCN(C[C@@H]2Cn3c4c2c(F)ccc4ccc3=O)CC1 ZINC000045196155 563177813 /nfs/dbraw/zinc/17/78/13/563177813.db2.gz HXVIQJZEOORGRD-OAQYLSRUSA-N 0 3 487.579 3.686 1 0 JHAFHN COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045201024 563177938 /nfs/dbraw/zinc/17/79/38/563177938.db2.gz RZJVKVMPXYDGFR-UHFFFAOYSA-N 0 3 499.974 3.559 1 0 JHAFHN CN(C)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045385547 563194366 /nfs/dbraw/zinc/19/43/66/563194366.db2.gz IWTSVASWQBUYAU-UHFFFAOYSA-N 0 3 470.025 3.561 1 0 JHAFHN CN(CCCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013938 563197074 /nfs/dbraw/zinc/19/70/74/563197074.db2.gz MPIPLJYABZVBNT-QFIPXVFZSA-N 0 3 495.368 3.998 1 0 JHAFHN COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)c(OC)c1 ZINC000061907135 563210555 /nfs/dbraw/zinc/21/05/55/563210555.db2.gz XSMSTHHJLFDYBP-UHFFFAOYSA-N 0 3 487.560 3.545 3 0 JHAFHN O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000003581069 562927193 /nfs/dbraw/zinc/92/71/93/562927193.db2.gz ZLAKCKVFSRSENR-UHFFFAOYSA-N 0 3 499.036 3.638 1 0 in-vivo JHAFHN COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000004392957 562933281 /nfs/dbraw/zinc/93/32/81/562933281.db2.gz WHYMKNOBMLCARB-HXUWFJFHSA-N 0 3 454.567 3.644 1 0 JHAFHN CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130178 562959279 /nfs/dbraw/zinc/95/92/79/562959279.db2.gz AZMWBGQGKRRJNK-FQEVSTJZSA-N 0 3 472.593 3.528 1 0 JHAFHN NCc1ccccc1NC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588651 562977673 /nfs/dbraw/zinc/97/76/73/562977673.db2.gz UXHIDRCQIZSUSM-RUZDIDTESA-N 0 3 470.573 3.562 1 0 JHAFHN Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCCCN(CC(=O)Nc4cccc(CN)c4)C3=O)cc2)cc1 ZINC000013588671 562977741 /nfs/dbraw/zinc/97/77/41/562977741.db2.gz LAUMXWXWFPYGQQ-AREMUKBSSA-N 0 3 484.600 3.870 1 0 JHAFHN COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc54)CC3)oc21 ZINC000013679081 562983997 /nfs/dbraw/zinc/98/39/97/562983997.db2.gz DTQBVMPAFWTCFE-UHFFFAOYSA-N 0 3 459.550 3.717 1 0 JHAFHN COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 ZINC000013732708 562985520 /nfs/dbraw/zinc/98/55/20/562985520.db2.gz HJQWPSHCCQIVGY-VWLOTQADSA-N 0 3 471.561 3.589 1 0 JHAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=S)Nc1ccccc1 ZINC000013863372 563003375 /nfs/dbraw/zinc/00/33/75/563003375.db2.gz DDDVGFDKIJEQJS-OZXSUGGESA-N 0 3 488.657 3.819 1 0 JHAFHN CS(=O)(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000014976021 563010392 /nfs/dbraw/zinc/01/03/92/563010392.db2.gz PUVLRPJSGDJKOF-XMMPIXPASA-N 0 3 498.693 3.934 1 0 JHAFHN COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H](N)Cc3ccc(O)cc3)c2)cc2c1OCO2 ZINC000027624313 563047326 /nfs/dbraw/zinc/04/73/26/563047326.db2.gz OUUBTOPYBFYWPN-HZQHCPKGSA-N 0 3 462.502 3.817 1 0 JHAFHN CC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(CCC/C=C/c3ccccc3)CC2)c2ccccc21 ZINC000028116712 563056690 /nfs/dbraw/zinc/05/66/90/563056690.db2.gz SNBRKKJCZXXNNL-MRGGPSPGSA-N 0 3 458.606 3.883 1 0 JHAFHN N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128421 563057097 /nfs/dbraw/zinc/05/70/97/563057097.db2.gz SZPPHNMVCBJCRW-VXKWHMMOSA-N 0 3 461.468 3.637 1 0 JHAFHN COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ncccc4c3)CC2)c1 ZINC000028525803 563067775 /nfs/dbraw/zinc/06/77/75/563067775.db2.gz DKZLAZLZOMKUAS-UHFFFAOYSA-N 0 3 470.577 3.973 1 0 JHAFHN O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)cc3)CC2)CC1 ZINC000029125881 563095005 /nfs/dbraw/zinc/09/50/05/563095005.db2.gz PVBJUPPSODEUOO-UHFFFAOYSA-N 0 3 452.979 3.616 1 0 JHAFHN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1 ZINC000034800024 563115129 /nfs/dbraw/zinc/11/51/29/563115129.db2.gz XRUQVQJWTQESAB-UHFFFAOYSA-N 0 3 486.979 3.556 1 0 JHAFHN COc1ccc(NC(C)=O)c(OC[C@@H](O)CN2CCC3(Cc4cc(Cl)ccc4O3)CC2)c1 ZINC000038734510 563135338 /nfs/dbraw/zinc/13/53/38/563135338.db2.gz QWHNOQNYFNTBJI-IBGZPJMESA-N 0 3 460.958 3.516 1 0 JHAFHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1 ZINC000040394676 563138884 /nfs/dbraw/zinc/13/88/84/563138884.db2.gz QUNLUZWDNSOFBR-ZDUSSCGKSA-N 0 3 456.428 3.572 1 0 JHAFHN Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000042835763 563162809 /nfs/dbraw/zinc/16/28/09/563162809.db2.gz BANOAHCDQRCVAB-KZNIJNHCSA-N 0 3 454.570 3.992 1 0 JHAFHN COc1cccc([C@]2(O)CCCC[C@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1 ZINC000045316246 563187451 /nfs/dbraw/zinc/18/74/51/563187451.db2.gz OHGAQBAXUOYIOB-AVRWGWEMSA-N 0 3 476.017 3.679 1 0 JHAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)C1CCN(C)CC1 ZINC000049785657 563203819 /nfs/dbraw/zinc/20/38/19/563203819.db2.gz LAEJWODXALUNNC-HXUWFJFHSA-N 0 3 481.540 3.551 1 0 JHAFHN COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1 ZINC000058599272 563208342 /nfs/dbraw/zinc/20/83/42/563208342.db2.gz XUOLVBAGYYFZBE-UHFFFAOYSA-N 0 3 454.390 3.765 1 0 JHAFHN Cc1nonc1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058590443 563208052 /nfs/dbraw/zinc/20/80/52/563208052.db2.gz JJYWXVYGBJSRKA-SANMLTNESA-N 0 3 484.608 3.729 1 0 JHAFHN CCN[C@H]1CN(c2nc(N3CCCc4ccccc43)nc(N3CCCc4ccccc43)n2)CCO1 ZINC000058599322 563208346 /nfs/dbraw/zinc/20/83/46/563208346.db2.gz JTQQWYLQVQHGSU-XMMPIXPASA-N 0 3 471.609 3.812 1 0 JHAFHN CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000003948532 562930537 /nfs/dbraw/zinc/93/05/37/562930537.db2.gz QYWRKBXZKYKQSY-FQEVSTJZSA-N 0 3 465.577 3.655 1 0 JHAFHN CC[C@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012025674 562958604 /nfs/dbraw/zinc/95/86/04/562958604.db2.gz NJHAXDGJFZQSOI-KBMIEXCESA-N 0 3 469.607 3.809 1 0 JHAFHN Cn1nncc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493010 562970042 /nfs/dbraw/zinc/97/00/42/562970042.db2.gz VHHAXHJBNHCDMA-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H](N)Cc3ccc(O)cc3)c2)cc2c1OCO2 ZINC000013493215 562970235 /nfs/dbraw/zinc/97/02/35/562970235.db2.gz OUUBTOPYBFYWPN-XQQSMPNESA-N 0 3 462.502 3.817 1 0 JHAFHN O=C(CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)Nc1ccc2c(c1)CNCC2 ZINC000013588661 562977691 /nfs/dbraw/zinc/97/76/91/562977691.db2.gz YNPBWLSOCRZJEA-HHHXNRCGSA-N 0 3 496.611 3.749 1 0 JHAFHN CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687591 562984618 /nfs/dbraw/zinc/98/46/18/562984618.db2.gz CKPOYNJDDDXSLD-JOCHJYFZSA-N 0 3 465.663 3.898 1 0 JHAFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccccc2)C[C@@H]1CN1CCCC1 ZINC000013832116 562999530 /nfs/dbraw/zinc/99/95/30/562999530.db2.gz KYKWNOPPMREIAM-FQEVSTJZSA-N 0 3 460.405 3.985 1 0 JHAFHN CN(CC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1)CC1CC1 ZINC000026497635 563028842 /nfs/dbraw/zinc/02/88/42/563028842.db2.gz XSWFFHVTFUIWOV-UHFFFAOYSA-N 0 3 458.603 3.876 1 0 JHAFHN CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1)C1CCCC1 ZINC000026574153 563030224 /nfs/dbraw/zinc/03/02/24/563030224.db2.gz RCMHRGWARAZPMG-QFIPXVFZSA-N 0 3 498.674 3.559 1 0 JHAFHN Clc1ccc(Cc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000028006465 563054610 /nfs/dbraw/zinc/05/46/10/563054610.db2.gz IBJNQWQCIJGGKJ-UHFFFAOYSA-N 0 3 484.435 3.505 1 0 JHAFHN N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128434 563057119 /nfs/dbraw/zinc/05/71/19/563057119.db2.gz SZPPHNMVCBJCRW-FCHUYYIVSA-N 0 3 461.468 3.637 1 0 JHAFHN N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128427 563057130 /nfs/dbraw/zinc/05/71/30/563057130.db2.gz SZPPHNMVCBJCRW-YADHBBJMSA-N 0 3 461.468 3.637 1 0 JHAFHN CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc(-c2nnnn2C)c1 ZINC000028332793 563059744 /nfs/dbraw/zinc/05/97/44/563059744.db2.gz PTGXYVLEQVKKRQ-FQEVSTJZSA-N 0 3 465.577 3.655 1 0 JHAFHN CCc1cc(NC(=O)N[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028341497 563060452 /nfs/dbraw/zinc/06/04/52/563060452.db2.gz YWAOFPGSUKFCJO-JOCHJYFZSA-N 0 3 465.577 3.797 1 0 JHAFHN COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(C)c1 ZINC000028459448 563064409 /nfs/dbraw/zinc/06/44/09/563064409.db2.gz IFEYOUAEYYSZDQ-MOPGFXCFSA-N 0 3 470.639 3.634 1 0 JHAFHN Nc1cc(N2CCN3[C@@H](COc4ccc5[nH]ccc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000028635719 563071739 /nfs/dbraw/zinc/07/17/39/563071739.db2.gz PQULNQNPBSSWGR-RBUKOAKNSA-N 0 3 484.564 3.570 1 0 JHAFHN CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@@]1=O ZINC000035821825 563120590 /nfs/dbraw/zinc/12/05/90/563120590.db2.gz UDCUABBHLILTLQ-CRZWEDKLSA-N 0 3 498.689 3.712 1 0 JHAFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000036221945 563124475 /nfs/dbraw/zinc/12/44/75/563124475.db2.gz HKFWFMQRXDJWRR-APKKWQIUSA-N 0 3 498.623 3.974 1 0 JHAFHN Fc1ccc2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038945661 563135897 /nfs/dbraw/zinc/13/58/97/563135897.db2.gz ZJPXXEQVNKVPFB-UHFFFAOYSA-N 0 3 456.949 3.990 1 0 JHAFHN COCCN(C(=O)COc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040865724 563151035 /nfs/dbraw/zinc/15/10/35/563151035.db2.gz URNXZPMTXANSSI-BWKNWUBXSA-N 0 3 477.001 3.829 1 0 JHAFHN CN1CC[C@H](Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1 ZINC000043015885 563164535 /nfs/dbraw/zinc/16/45/35/563164535.db2.gz GSAPGLJLCRLUBE-KRWDZBQOSA-N 0 3 473.576 3.674 1 0 JHAFHN CN1CC[C@@H](Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1 ZINC000043015888 563164608 /nfs/dbraw/zinc/16/46/08/563164608.db2.gz GSAPGLJLCRLUBE-QGZVFWFLSA-N 0 3 473.576 3.674 1 0 JHAFHN CNC(=O)c1cnc(N2CCN([C@@H]3CCN(Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 ZINC000045254742 563182433 /nfs/dbraw/zinc/18/24/33/563182433.db2.gz JFLKYMMSUKNRQT-LAUBAEHRSA-N 0 3 476.452 3.923 1 0 JHAFHN c1nn(C2CCN(Cc3ccccc3)CC2)c2nc(-c3cccnc3)nc(N3CCOCC3)c12 ZINC000045290023 563184811 /nfs/dbraw/zinc/18/48/11/563184811.db2.gz SMFYFQKNPZPFGE-UHFFFAOYSA-N 0 3 455.566 3.562 1 0 JHAFHN O=C(c1ccccc1)n1ccc2cc(CNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045315075 563187342 /nfs/dbraw/zinc/18/73/42/563187342.db2.gz PVFRBKGUAGZONY-MHZLTWQESA-N 0 3 487.510 3.877 1 0 JHAFHN COc1ccc(C2=NN(Cc3ccc(CN4CCN(C)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350501 563191773 /nfs/dbraw/zinc/19/17/73/563191773.db2.gz RFFLAHIRPVBZBQ-LOSJGSFVSA-N 0 3 488.632 3.780 1 0 JHAFHN CN(C(=O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)C1CCN(C)CC1 ZINC000049785658 563203803 /nfs/dbraw/zinc/20/38/03/563203803.db2.gz LAEJWODXALUNNC-FQEVSTJZSA-N 0 3 481.540 3.551 1 0 JHAFHN COc1cccc(CN2CCC(C(=O)N[C@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)c1 ZINC000061905628 563210343 /nfs/dbraw/zinc/21/03/43/563210343.db2.gz BYALIGMEKWWECW-AREMUKBSSA-N 0 3 459.546 3.937 3 0 JHAFHN COc1ccc([C@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000001554589 562921336 /nfs/dbraw/zinc/92/13/36/562921336.db2.gz GZJHZWDNNABIOE-GCJKJVERSA-N 0 3 464.484 3.880 1 0 JHAFHN COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(NC(C)=O)cc3)C1)CC2 ZINC000013558946 562974541 /nfs/dbraw/zinc/97/45/41/562974541.db2.gz RNPXFEOVFPCAQH-JOCHJYFZSA-N 0 3 481.593 3.594 1 0 JHAFHN Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCCN(C)CC2)n1 ZINC000013586060 562976417 /nfs/dbraw/zinc/97/64/17/562976417.db2.gz BSZZQKPYNWJFGE-ACRUOGEOSA-N 0 3 492.672 3.649 1 0 JHAFHN COC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013797274 562993314 /nfs/dbraw/zinc/99/33/14/562993314.db2.gz UXJGRUKKWHCPKF-UHFFFAOYSA-N 0 3 474.392 3.985 1 0 JHAFHN Cc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O ZINC000013799700 562993726 /nfs/dbraw/zinc/99/37/26/562993726.db2.gz IOFJRSRRVPHXOO-XMMPIXPASA-N 0 3 458.580 3.713 1 0 JHAFHN COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1 ZINC000013818506 562996913 /nfs/dbraw/zinc/99/69/13/562996913.db2.gz FCYKYUUVWQMIMP-RBBKRZOGSA-N 0 3 457.456 3.967 1 0 JHAFHN Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000020537122 563016241 /nfs/dbraw/zinc/01/62/41/563016241.db2.gz VRKFQQREZHYTFW-DEOSSOPVSA-N 0 3 467.639 3.558 1 0 JHAFHN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2 ZINC000022933265 563018659 /nfs/dbraw/zinc/01/86/59/563018659.db2.gz UYRONJVHVBKEPX-HOFKKMOUSA-N 0 3 472.589 3.819 1 0 JHAFHN CN1CCC(OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028008967 563054649 /nfs/dbraw/zinc/05/46/49/563054649.db2.gz YKLGCNHFUOYZQD-XMMPIXPASA-N 0 3 455.002 3.771 1 0 JHAFHN CCSc1nnc([C@H]2C[C@]34C=C[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3N(C)CC[C@]624)o1 ZINC000028260652 563059399 /nfs/dbraw/zinc/05/93/99/563059399.db2.gz NYNYEGJSHOWFIT-VCFBIQRZSA-N 0 3 467.591 3.578 1 0 JHAFHN CNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1 ZINC000029048476 563092697 /nfs/dbraw/zinc/09/26/97/563092697.db2.gz LKYUBYFPTUNPFJ-UHFFFAOYSA-N 0 3 470.581 3.735 1 0 JHAFHN O=S(=O)(c1ccccc1Cl)N1CCC(N2CC[C@](O)(c3ccc(Cl)cc3)C2)CC1 ZINC000029126026 563094989 /nfs/dbraw/zinc/09/49/89/563094989.db2.gz UKBMMFIGTSZCLE-OAQYLSRUSA-N 0 3 455.407 3.740 1 0 JHAFHN Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1 ZINC000034774897 563114989 /nfs/dbraw/zinc/11/49/89/563114989.db2.gz YKXXIIVYICOTPX-MRXNPFEDSA-N 0 3 494.061 3.987 1 0 JHAFHN O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)c1ccncc1 ZINC000036476051 563130378 /nfs/dbraw/zinc/13/03/78/563130378.db2.gz YTODPXIJDIJEMN-UHFFFAOYSA-N 0 3 467.017 3.523 1 0 JHAFHN COc1cc(/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)C[C@H](C2)N3C)cc(OC)c1OC ZINC000038233376 563133514 /nfs/dbraw/zinc/13/35/14/563133514.db2.gz PLZLLRPGNBZDSI-NNPAEKPASA-N 0 3 481.545 3.730 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCCC1=O ZINC000038749817 563135383 /nfs/dbraw/zinc/13/53/83/563135383.db2.gz XFNDMVROQNGSOY-AREMUKBSSA-N 0 3 497.586 3.998 1 0 JHAFHN O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532)c1cc2ccccc2cn1 ZINC000040412837 563141003 /nfs/dbraw/zinc/14/10/03/563141003.db2.gz AKIHQQGZUGZPDK-BJXGRRSKSA-N 0 3 496.563 3.938 1 0 JHAFHN COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c1 ZINC000040422075 563141787 /nfs/dbraw/zinc/14/17/87/563141787.db2.gz HBFCERFDHZLEFB-RXVVDRJESA-N 0 3 469.630 3.604 1 0 JHAFHN C[C@@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCCC1 ZINC000045168290 563173517 /nfs/dbraw/zinc/17/35/17/563173517.db2.gz AMOOVGVLIMWHKV-CQSZACIVSA-N 0 3 450.366 3.696 1 0 JHAFHN C[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCCC1 ZINC000045168288 563173562 /nfs/dbraw/zinc/17/35/62/563173562.db2.gz AMOOVGVLIMWHKV-AWEZNQCLSA-N 0 3 450.366 3.696 1 0 JHAFHN O=C(NCCN1CCCC1)N1CCCN(c2ncnc3cc(-c4ccc(F)cc4)sc32)CC1 ZINC000045195566 563177522 /nfs/dbraw/zinc/17/75/22/563177522.db2.gz HQVJRXDFXQDUDC-UHFFFAOYSA-N 0 3 468.602 3.815 1 0 JHAFHN CN(CCCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013935 563197109 /nfs/dbraw/zinc/19/71/09/563197109.db2.gz MPIPLJYABZVBNT-JOCHJYFZSA-N 0 3 495.368 3.998 1 0 JHAFHN CC(=O)N[C@@H](CCN1C[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cn3)C[C@@H]2C1)c1cccc(F)c1 ZINC000058493882 563206631 /nfs/dbraw/zinc/20/66/31/563206631.db2.gz UIXALUWJAWIHEZ-UEXGIBASSA-N 0 3 478.490 3.511 1 0 JHAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)c2cccc3ccccc32)c2ccccc21)C1CCN(C)CC1 ZINC000003816879 562928962 /nfs/dbraw/zinc/92/89/62/562928962.db2.gz XRWWWVOXIQROPU-HSZRJFAPSA-N 0 3 463.603 3.685 1 0 JHAFHN COc1ccc([C@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450570 562964668 /nfs/dbraw/zinc/96/46/68/562964668.db2.gz GZJHZWDNNABIOE-XMSQKQJNSA-N 0 3 464.484 3.880 1 0 JHAFHN COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC ZINC000013558955 562974619 /nfs/dbraw/zinc/97/46/19/562974619.db2.gz UUKINOITTHKNGO-HXUWFJFHSA-N 0 3 484.593 3.653 1 0 JHAFHN CCN1CCN([C@@H](CN2CCN(C[C@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927969 563017981 /nfs/dbraw/zinc/01/79/81/563017981.db2.gz RYDUDODXFYAIDL-HOFKKMOUSA-N 0 3 466.645 3.641 1 0 JHAFHN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCCN1 ZINC000026266716 563024869 /nfs/dbraw/zinc/02/48/69/563024869.db2.gz WPILYGNITVORGO-RRPNLBNLSA-N 0 3 484.644 3.844 1 0 JHAFHN CCCCCCNC(=O)c1ccc(OC[C@@H](O)CNCCNC(=O)Nc2ccccc2)c(Cl)c1 ZINC000027180778 563040784 /nfs/dbraw/zinc/04/07/84/563040784.db2.gz NXBWXVYUKBKSCV-NRFANRHFSA-N 0 3 491.032 3.801 1 0 JHAFHN CCN(CC)CCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCN(CC)CC)ccc1-2 ZINC000027524206 563045291 /nfs/dbraw/zinc/04/52/91/563045291.db2.gz DQBLENBRUYCTMH-UHFFFAOYSA-N 0 3 466.578 3.895 1 0 JHAFHN Cc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1 ZINC000028383048 563062967 /nfs/dbraw/zinc/06/29/67/563062967.db2.gz TXJDJAKZBSMUEX-FQEVSTJZSA-N 0 3 468.529 3.777 1 0 JHAFHN NC(=O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817149 563079627 /nfs/dbraw/zinc/07/96/27/563079627.db2.gz YRLXEVJADNDLHA-UHFFFAOYSA-N 0 3 498.566 3.707 1 0 JHAFHN Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C ZINC000028825458 563082180 /nfs/dbraw/zinc/08/21/80/563082180.db2.gz PFRMPRUILAXAIG-VWLOTQADSA-N 0 3 490.648 3.617 1 0 JHAFHN Cc1cc(C)n(-c2cc(NC(=O)COc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041702 563091707 /nfs/dbraw/zinc/09/17/07/563091707.db2.gz IPVNHQWAYBEVDL-UHFFFAOYSA-N 0 3 460.538 3.927 1 0 JHAFHN O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000036286073 563125418 /nfs/dbraw/zinc/12/54/18/563125418.db2.gz PZWWUMRKSGYBFR-ZEQRLZLVSA-N 0 3 458.606 3.525 1 0 JHAFHN CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C)C4)C3)s2)cc1 ZINC000036351776 563127090 /nfs/dbraw/zinc/12/70/90/563127090.db2.gz RSDHWPCDLAICEZ-RTWAWAEBSA-N 0 3 454.640 3.880 1 0 JHAFHN CN(C)CCOc1ccc(-n2c(-c3nonc3N)nc3cncc(-c4ccc(F)cc4)c32)cc1 ZINC000045229931 563181005 /nfs/dbraw/zinc/18/10/05/563181005.db2.gz YHDDTUXCOMKCSU-UHFFFAOYSA-N 0 3 459.485 3.799 1 0 JHAFHN Oc1cccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045285256 563183800 /nfs/dbraw/zinc/18/38/00/563183800.db2.gz KSIUPYTYTKLWOL-UHFFFAOYSA-N 0 3 470.577 3.873 1 0 JHAFHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000045300381 563185557 /nfs/dbraw/zinc/18/55/57/563185557.db2.gz XDUYXLMLLVPKOR-IZZNHLLZSA-N 0 3 491.680 3.506 1 0 JHAFHN O=C(N[C@H](CN1CCCC1)c1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300726 563185564 /nfs/dbraw/zinc/18/55/64/563185564.db2.gz DCWFFAOCHUXWAD-DHIUTWEWSA-N 0 3 476.042 3.837 1 0 JHAFHN N[C@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302122 563186143 /nfs/dbraw/zinc/18/61/43/563186143.db2.gz LGYKKWYHANSBMK-JOCHJYFZSA-N 0 3 481.556 3.935 1 0 JHAFHN Cc1ccc(C[NH+]2CCC(n3cnc4c3nc(-c3cncc([O-])c3)nc4N3CCOCC3)CC2)cc1 ZINC000045388614 563194807 /nfs/dbraw/zinc/19/48/07/563194807.db2.gz CQIAVDKVGABVRK-UHFFFAOYSA-N 0 3 485.592 3.576 1 0 JHAFHN O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(CCO)CC1 ZINC000049068182 563200881 /nfs/dbraw/zinc/20/08/81/563200881.db2.gz VVLODOPNAHKFPY-UHFFFAOYSA-N 0 3 450.352 3.761 1 0 JHAFHN COc1ccc(CN2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)cc1 ZINC000061907530 563210649 /nfs/dbraw/zinc/21/06/49/563210649.db2.gz MFOJGSXZAIDLFU-SANMLTNESA-N 0 3 459.546 3.937 3 0 JHAFHN CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC(C)(C)C)C(=N)N2)C1CCCCC1 ZINC000003779149 562927824 /nfs/dbraw/zinc/92/78/24/562927824.db2.gz RHIWIBZFXWGJKS-UHFFFAOYSA-N 0 3 458.603 3.740 1 0 JHAFHN COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1 ZINC000013009015 562961189 /nfs/dbraw/zinc/96/11/89/562961189.db2.gz HIMPFNJJIHUKMF-HSZRJFAPSA-N 0 3 471.554 3.668 3 0 JHAFHN COc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475451 562966993 /nfs/dbraw/zinc/96/69/93/562966993.db2.gz AENMCUGUMJQVHK-UHFFFAOYSA-N 0 3 457.578 3.798 1 0 in-vitro JHAFHN CC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NO)c1 ZINC000013487205 562967706 /nfs/dbraw/zinc/96/77/06/562967706.db2.gz QYKHSKZYAVUQGN-KGENOOAVSA-N 0 3 468.510 3.644 1 0 JHAFHN COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c2ccccc12 ZINC000014175536 563005551 /nfs/dbraw/zinc/00/55/51/563005551.db2.gz WCMJQWVGKBVEQR-QHCPKHFHSA-N 0 3 493.629 3.694 1 0 JHAFHN CCN1CCN([C@H](CN2CCN(C[C@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927973 563018033 /nfs/dbraw/zinc/01/80/33/563018033.db2.gz RYDUDODXFYAIDL-WNCULLNHSA-N 0 3 466.645 3.641 1 0 JHAFHN C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928027 563018056 /nfs/dbraw/zinc/01/80/56/563018056.db2.gz ZRDZWAODNISQMA-HFZDXXHNSA-N 0 3 487.063 3.904 1 0 JHAFHN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@H]1CCCCN1 ZINC000026266722 563024882 /nfs/dbraw/zinc/02/48/82/563024882.db2.gz WPILYGNITVORGO-KAYWLYCHSA-N 0 3 484.644 3.844 1 0 JHAFHN CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509261 563029529 /nfs/dbraw/zinc/02/95/29/563029529.db2.gz VKWFIQOEMOOVBX-VXNXHJTFSA-N 0 3 483.653 3.599 1 0 JHAFHN COc1cc2nc3c(c4c2c(c1OC)NCC4)Cc1cc(OCCCN2CCN(C)CC2)ccc1-3 ZINC000027190544 563040938 /nfs/dbraw/zinc/04/09/38/563040938.db2.gz JVXZATBLWAYCRB-UHFFFAOYSA-N 0 3 474.605 3.808 1 0 JHAFHN CO[C@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@H](C)OC)CCN(CCc2cccs2)CC1 ZINC000028016782 563055055 /nfs/dbraw/zinc/05/50/55/563055055.db2.gz CDHJITUHOCSPJU-RTWAWAEBSA-N 0 3 488.650 3.771 1 0 JHAFHN CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cc(-c2nnnn2C)c1 ZINC000028131688 563057302 /nfs/dbraw/zinc/05/73/02/563057302.db2.gz VHWZOYLPVHCRJU-SFHVURJKSA-N 0 3 483.567 3.794 1 0 JHAFHN COc1ccc(C)c(O[C@H](CCN2CCC(n3c4ccccc4n(CC(N)=O)c3=O)CC2)C(C)C)c1 ZINC000028874686 563084314 /nfs/dbraw/zinc/08/43/14/563084314.db2.gz CDYNZSOUMBLDST-RUZDIDTESA-N 0 3 494.636 3.736 1 0 JHAFHN C[C@@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21 ZINC000028901167 563086197 /nfs/dbraw/zinc/08/61/97/563086197.db2.gz CJHNARCORXPMOD-CYFREDJKSA-N 0 3 483.576 3.937 1 0 JHAFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F ZINC000028967893 563089532 /nfs/dbraw/zinc/08/95/32/563089532.db2.gz QTVNDHFXVZVLIP-DNVCBOLYSA-N 0 3 497.443 3.800 1 0 JHAFHN CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000034245098 563112735 /nfs/dbraw/zinc/11/27/35/563112735.db2.gz KHLCOSGYTJPDNE-KRWDZBQOSA-N 0 3 461.411 3.669 1 0 JHAFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000034653115 563114405 /nfs/dbraw/zinc/11/44/05/563114405.db2.gz AEIOIJKHJGTVTP-DPULPPKLSA-N 0 3 487.685 3.685 1 0 JHAFHN Cc1ccccc1/C=C/C(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000036221609 563124390 /nfs/dbraw/zinc/12/43/90/563124390.db2.gz DUMZLVMMOPXENF-JSZJOHKHSA-N 0 3 484.596 3.671 1 0 JHAFHN COCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040393403 563138475 /nfs/dbraw/zinc/13/84/75/563138475.db2.gz RMMUDGAIHYRSFJ-PXDATVDWSA-N 0 3 461.002 3.992 1 0 JHAFHN Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)ncc2F)n1C(C)C ZINC000040862436 563150310 /nfs/dbraw/zinc/15/03/10/563150310.db2.gz BACSZMCLZIDTIO-LJQANCHMSA-N 0 3 451.550 3.888 1 0 JHAFHN C[NH+](C)C[C@@H](O)Cn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040866309 563151077 /nfs/dbraw/zinc/15/10/77/563151077.db2.gz RRJZVKWSZFBVPH-CQSZACIVSA-N 0 3 463.921 3.627 1 0 JHAFHN CN(C)CCN(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040954767 563160593 /nfs/dbraw/zinc/16/05/93/563160593.db2.gz MCTMVANAYQPALM-UHFFFAOYSA-N 0 3 495.653 3.505 1 0 JHAFHN COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I ZINC000040954761 563160621 /nfs/dbraw/zinc/16/06/21/563160621.db2.gz XSDJZRXMAHCOAO-UHFFFAOYSA-N 0 3 471.343 3.561 1 0 JHAFHN COc1cccc(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)c1OC ZINC000045193360 563176645 /nfs/dbraw/zinc/17/66/45/563176645.db2.gz QCSOJRBGKOQXLE-OAQYLSRUSA-N 0 3 462.550 3.890 1 0 JHAFHN CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl ZINC000045230759 563181266 /nfs/dbraw/zinc/18/12/66/563181266.db2.gz ULFSNBUWGVVXLH-UHFFFAOYSA-N 0 3 480.016 3.767 1 0 JHAFHN CC(C)(C)OC(=O)n1ccc2cc(CNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045301325 563185775 /nfs/dbraw/zinc/18/57/75/563185775.db2.gz BEGNUDOBMBZOAF-VWLOTQADSA-N 0 3 483.519 3.972 1 0 JHAFHN CN(CCCCOc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049124844 563202907 /nfs/dbraw/zinc/20/29/07/563202907.db2.gz URGWUSJRTPMAAA-JOCHJYFZSA-N 0 3 450.917 3.889 1 0 JHAFHN O=C(C1CCN(Cc2ccnc3ccccc23)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000058575637 563207649 /nfs/dbraw/zinc/20/76/49/563207649.db2.gz AUMOEAVBRPKFTP-UHFFFAOYSA-N 0 3 469.589 3.954 1 0 JHAFHN COc1ccc([C@H]2CN(C)[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@@]23CC(=O)N(C)C3=O)cc1 ZINC000058575914 563207669 /nfs/dbraw/zinc/20/76/69/563207669.db2.gz CJCOZSIPNNIIKZ-FRDKBHKLSA-N 0 3 495.579 3.542 1 0 JHAFHN Cc1nccn1-c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058583417 563207885 /nfs/dbraw/zinc/20/78/85/563207885.db2.gz JJFDWPWNEGCWAO-HHHXNRCGSA-N 0 3 482.636 3.865 1 0 JHAFHN Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000061921223 563211011 /nfs/dbraw/zinc/21/10/11/563211011.db2.gz JMSLEVPZXQAXQI-DOUCHOMGSA-N 0 3 483.568 3.595 3 0 JHAFHN NCc1ccccc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588652 562977680 /nfs/dbraw/zinc/97/76/80/562977680.db2.gz UXHIDRCQIZSUSM-VWLOTQADSA-N 0 3 470.573 3.562 1 0 JHAFHN CNCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588663 562977683 /nfs/dbraw/zinc/97/76/83/562977683.db2.gz ABSGECIJVBAYGR-AREMUKBSSA-N 0 3 484.600 3.823 1 0 JHAFHN CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641569 562980135 /nfs/dbraw/zinc/98/01/35/562980135.db2.gz HWESTUDJJGQKRI-UHFFFAOYSA-N 0 3 476.581 3.545 1 0 JHAFHN COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1 ZINC000013764491 562990458 /nfs/dbraw/zinc/99/04/58/562990458.db2.gz BELTUXGFDTXHSK-UHFFFAOYSA-N 0 3 453.631 3.973 1 0 JHAFHN CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014945053 563006515 /nfs/dbraw/zinc/00/65/15/563006515.db2.gz SPEQBPSZWOMRLO-UHFFFAOYSA-N 0 3 466.966 3.959 1 0 JHAFHN COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\CCNCC/N=C\2 ZINC000017255461 563014018 /nfs/dbraw/zinc/01/40/18/563014018.db2.gz SVYDPNFMXNMMCA-MALYEEFDSA-N 0 3 474.561 3.698 1 0 JHAFHN C[C@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927934 563018004 /nfs/dbraw/zinc/01/80/04/563018004.db2.gz YHDSDSYGZUMRGB-ATIYNZHBSA-N 0 3 469.073 3.765 1 0 JHAFHN CCN1CCN([C@@H](CN2CCN(C[C@@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927963 563018045 /nfs/dbraw/zinc/01/80/45/563018045.db2.gz RYDUDODXFYAIDL-KCWPFWIISA-N 0 3 466.645 3.641 1 0 JHAFHN O[C@@H](CSc1ncnc2[nH]cnc21)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935759 563019017 /nfs/dbraw/zinc/01/90/17/563019017.db2.gz OXJDZJMHDWKDKV-GGAORHGYSA-N 0 3 495.052 3.867 1 0 JHAFHN O[C@@H](CSc1ncnc2[n-]cnc21)C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935759 563019018 /nfs/dbraw/zinc/01/90/18/563019018.db2.gz OXJDZJMHDWKDKV-GGAORHGYSA-N 0 3 495.052 3.867 1 0 JHAFHN O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375918 563026150 /nfs/dbraw/zinc/02/61/50/563026150.db2.gz XJMYQSULBMVILP-AHKZPQOWSA-N 0 3 484.575 3.723 1 0 JHAFHN O=C(CNC[C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026496218 563028733 /nfs/dbraw/zinc/02/87/33/563028733.db2.gz IEOQZHNKRYICKA-FQEVSTJZSA-N 0 3 472.630 3.857 1 0 JHAFHN CCc1cc(NC(=O)NC[C@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028125700 563056906 /nfs/dbraw/zinc/05/69/06/563056906.db2.gz QYWRKBXZKYKQSY-HXUWFJFHSA-N 0 3 465.577 3.655 1 0 JHAFHN COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1F ZINC000028135292 563057596 /nfs/dbraw/zinc/05/75/96/563057596.db2.gz UHWFKVBMPMUNLY-RTWAWAEBSA-N 0 3 473.504 3.507 1 0 JHAFHN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CCNCC4)cc3)nnc2c1 ZINC000028702869 563074780 /nfs/dbraw/zinc/07/47/80/563074780.db2.gz DMVGDFNUFICRKT-UHFFFAOYSA-N 0 3 467.577 3.911 1 0 JHAFHN COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1 ZINC000028818172 563080026 /nfs/dbraw/zinc/08/00/26/563080026.db2.gz IHQGRRRYHOHPFV-HHHXNRCGSA-N 0 3 465.638 3.842 1 0 JHAFHN CN(C(=O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 ZINC000029132526 563097369 /nfs/dbraw/zinc/09/73/69/563097369.db2.gz SAAPIUPGWBJXTA-UHFFFAOYSA-N 0 3 457.983 3.789 1 0 JHAFHN CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@]1=O ZINC000035821826 563120582 /nfs/dbraw/zinc/12/05/82/563120582.db2.gz UDCUABBHLILTLQ-RLSJLOHHSA-N 0 3 498.689 3.712 1 0 JHAFHN Cc1nc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000036351920 563127176 /nfs/dbraw/zinc/12/71/76/563127176.db2.gz ZALRLWFCZSVMRA-UHFFFAOYSA-N 0 3 461.488 3.972 1 0 in-vivo JHAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CC(C)C)c(C)c1 ZINC000038455507 563134538 /nfs/dbraw/zinc/13/45/38/563134538.db2.gz LPIODVFRQMCPON-GOTSBHOMSA-N 0 3 493.570 3.734 1 0 JHAFHN CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040565061 563145482 /nfs/dbraw/zinc/14/54/82/563145482.db2.gz XXMOELLDJIUFFS-AREMUKBSSA-N 0 3 477.515 3.828 1 0 JHAFHN C[C@@H](CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043075137 563166601 /nfs/dbraw/zinc/16/66/01/563166601.db2.gz ZKNHNSUTNUCHID-HNNXBMFYSA-N 0 3 475.592 3.920 1 0 JHAFHN CN1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)[N-]CCc4ccccn4)c(F)c3)c2)CC1 ZINC000045229692 563180951 /nfs/dbraw/zinc/18/09/51/563180951.db2.gz ONGKLAPGDPYZNB-UHFFFAOYSA-N 0 3 482.625 3.593 1 0 JHAFHN Cn1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 ZINC000058591244 563208139 /nfs/dbraw/zinc/20/81/39/563208139.db2.gz BDEYAIBDEBYGLN-SANMLTNESA-N 0 3 455.610 3.863 1 0 JHAFHN CC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1 ZINC000059258867 563208988 /nfs/dbraw/zinc/20/89/88/563208988.db2.gz YJTVILWLIFNCIZ-UHFFFAOYSA-N 0 3 480.999 3.683 1 0 JHAFHN CC[C@@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012025668 562958556 /nfs/dbraw/zinc/95/85/56/562958556.db2.gz NJHAXDGJFZQSOI-CLOONOSVSA-N 0 3 469.607 3.809 1 0 JHAFHN CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013477160 562967292 /nfs/dbraw/zinc/96/72/92/562967292.db2.gz KEEXCUUQRQNRNF-UHFFFAOYSA-N 0 3 477.584 3.610 1 0 JHAFHN CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1 ZINC000013584056 562976097 /nfs/dbraw/zinc/97/60/97/562976097.db2.gz OPTTXIJYXTVYNO-UHFFFAOYSA-N 0 3 484.021 3.628 1 0 JHAFHN CCOC(=O)NC(=O)CC1c2ccccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601305 562978280 /nfs/dbraw/zinc/97/82/80/562978280.db2.gz BGFXSSVZNPEQDR-MRXNPFEDSA-N 0 3 477.286 3.517 1 0 JHAFHN COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650832 562981567 /nfs/dbraw/zinc/98/15/67/562981567.db2.gz NBWSZUBDTQVNLG-UNMCSNQZSA-N 0 3 464.484 3.880 1 0 JHAFHN COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 ZINC000013732711 562985512 /nfs/dbraw/zinc/98/55/12/562985512.db2.gz HJQWPSHCCQIVGY-RUZDIDTESA-N 0 3 471.561 3.589 1 0 JHAFHN Cc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O ZINC000013799704 562993832 /nfs/dbraw/zinc/99/38/32/562993832.db2.gz IOFJRSRRVPHXOO-DEOSSOPVSA-N 0 3 458.580 3.713 1 0 JHAFHN CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1 ZINC000013802593 562994531 /nfs/dbraw/zinc/99/45/31/562994531.db2.gz VKHZOVXQNVSNRR-UHFFFAOYSA-N 0 3 492.649 3.714 1 0 JHAFHN CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 ZINC000021289381 563016654 /nfs/dbraw/zinc/01/66/54/563016654.db2.gz QCDZPARUOUZGLL-UHFFFAOYSA-N 0 3 475.424 3.742 1 0 JHAFHN C[C@@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927929 563018042 /nfs/dbraw/zinc/01/80/42/563018042.db2.gz YHDSDSYGZUMRGB-BKMJKUGQSA-N 0 3 469.073 3.765 1 0 JHAFHN C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928036 563018100 /nfs/dbraw/zinc/01/81/00/563018100.db2.gz ZRDZWAODNISQMA-LVXARBLLSA-N 0 3 487.063 3.904 1 0 JHAFHN COc1ccc(S(=O)(=O)N[C@H](CN[C@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 ZINC000026148951 563022382 /nfs/dbraw/zinc/02/23/82/563022382.db2.gz PLYWZGRFLDDWRF-KNQAVFIVSA-N 0 3 454.592 3.944 1 0 JHAFHN O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375919 563026108 /nfs/dbraw/zinc/02/61/08/563026108.db2.gz XJMYQSULBMVILP-XNMGPUDCSA-N 0 3 484.575 3.723 1 0 JHAFHN CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3F)C2)cc(-c2nnnn2C)c1 ZINC000028337258 563060151 /nfs/dbraw/zinc/06/01/51/563060151.db2.gz MPAIXZGUERRIQY-IBGZPJMESA-N 0 3 465.577 3.655 1 0 JHAFHN CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C)C1 ZINC000028818475 563080172 /nfs/dbraw/zinc/08/01/72/563080172.db2.gz JBZGTCHTLDTIHZ-ROUUACIJSA-N 0 3 472.014 3.781 1 0 JHAFHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895873 563085716 /nfs/dbraw/zinc/08/57/16/563085716.db2.gz QJOHVBLHDNNUNC-AREMUKBSSA-N 0 3 477.630 3.774 1 0 JHAFHN O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1 ZINC000029123231 563094154 /nfs/dbraw/zinc/09/41/54/563094154.db2.gz NHVXTLTUAOQVNV-UHFFFAOYSA-N 0 3 499.590 3.743 1 0 JHAFHN OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 ZINC000029129002 563096601 /nfs/dbraw/zinc/09/66/01/563096601.db2.gz OOWWSELYEWEGFH-UHFFFAOYSA-N 0 3 495.971 3.559 1 0 JHAFHN CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000029344570 563101299 /nfs/dbraw/zinc/10/12/99/563101299.db2.gz PIMRLXUUQVWHNR-FQEVSTJZSA-N 0 3 472.529 3.696 1 0 JHAFHN COCCN(C(=O)Cc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040393401 563138439 /nfs/dbraw/zinc/13/84/39/563138439.db2.gz RMMUDGAIHYRSFJ-BWKNWUBXSA-N 0 3 461.002 3.992 1 0 JHAFHN Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2F)n1C(C)C ZINC000040981247 563162517 /nfs/dbraw/zinc/16/25/17/563162517.db2.gz QRXILYGJPUNEPE-UHFFFAOYSA-N 0 3 451.550 3.936 1 0 JHAFHN Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)nn1 ZINC000043152077 563167929 /nfs/dbraw/zinc/16/79/29/563167929.db2.gz OIXSYJAHIPQFMO-RUZDIDTESA-N 0 3 487.579 3.630 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c(OC)c4)CC3)c2c1 ZINC000045168819 563173921 /nfs/dbraw/zinc/17/39/21/563173921.db2.gz JBZSXANHHGGDQQ-QHCPKHFHSA-N 0 3 469.969 3.833 1 0 JHAFHN O=C(N[C@@H](CN1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300724 563185562 /nfs/dbraw/zinc/18/55/62/563185562.db2.gz DCWFFAOCHUXWAD-GOTSBHOMSA-N 0 3 476.042 3.837 1 0 JHAFHN CC(C)CN([C@@H](C)C(=O)N[C@@H](CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000045314936 563187321 /nfs/dbraw/zinc/18/73/21/563187321.db2.gz ZIHKNZYAUAFXPH-DHLKQENFSA-N 0 3 471.667 3.816 1 0 JHAFHN CN(C)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045354126 563192116 /nfs/dbraw/zinc/19/21/16/563192116.db2.gz RWPCWEITVUMUBM-UHFFFAOYSA-N 0 3 484.052 3.951 1 0 JHAFHN CN1CCN(c2ccc(NC=C3c4cc(-c5ccc(C=O)cc5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000045498380 563196185 /nfs/dbraw/zinc/19/61/85/563196185.db2.gz VJTNEPSXEDHFKQ-ONUIUJJFSA-N 0 3 466.541 3.641 1 0 JHAFHN COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000002003430 562924359 /nfs/dbraw/zinc/92/43/59/562924359.db2.gz WHYMKNOBMLCARB-FQEVSTJZSA-N 0 3 454.567 3.644 1 0 JHAFHN Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493005 562970045 /nfs/dbraw/zinc/97/00/45/562970045.db2.gz CBFLLWSFCPBXDU-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 ZINC000013588680 562977764 /nfs/dbraw/zinc/97/77/64/562977764.db2.gz SNMYABPHLKGWFL-VWLOTQADSA-N 0 3 476.621 3.943 1 0 JHAFHN CC(C)(O)[C@H]1SCN(CCCCN2CCN(c3csc4cc(F)ccc43)CC2)C1=O ZINC000013759437 562989247 /nfs/dbraw/zinc/98/92/47/562989247.db2.gz QYJJLSBKUVWTLC-FQEVSTJZSA-N 0 3 451.633 3.615 1 0 JHAFHN O=C(c1cccc(I)c1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 ZINC000013826425 562998477 /nfs/dbraw/zinc/99/84/77/562998477.db2.gz LDCPEKVAOMAVNC-FGZHOGPDSA-N 0 3 490.385 3.746 1 0 JHAFHN CS(=O)(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000014976024 563010324 /nfs/dbraw/zinc/01/03/24/563010324.db2.gz PUVLRPJSGDJKOF-DEOSSOPVSA-N 0 3 498.693 3.934 1 0 JHAFHN CCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn32)CC1 ZINC000020490327 563016142 /nfs/dbraw/zinc/01/61/42/563016142.db2.gz HRPGNTROMRVUIW-UHFFFAOYSA-N 0 3 477.634 3.982 1 0 JHAFHN NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CCCC1 ZINC000026257139 563024616 /nfs/dbraw/zinc/02/46/16/563024616.db2.gz PIORNPGDTLOSJW-AREMUKBSSA-N 0 3 484.644 3.973 1 0 JHAFHN CCN(C(=O)NC)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503663 563029327 /nfs/dbraw/zinc/02/93/27/563029327.db2.gz LNVYOJZDFJEMLZ-QHCPKHFHSA-N 0 3 486.682 3.607 1 0 JHAFHN CN(C)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026659460 563032666 /nfs/dbraw/zinc/03/26/66/563032666.db2.gz NSBGQGZXPFIIEB-CSZVXOJQSA-N 0 3 457.574 3.639 1 0 JHAFHN NC(=S)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026665086 563032932 /nfs/dbraw/zinc/03/29/32/563032932.db2.gz JOWPEDUJAMNFQK-GYHUNEDQSA-N 0 3 488.613 3.849 1 0 JHAFHN CN(C)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028127427 563057035 /nfs/dbraw/zinc/05/70/35/563057035.db2.gz HKOWFTDWDADHOJ-HSZRJFAPSA-N 0 3 453.583 3.778 1 0 JHAFHN CCCc1cc(OCC[NH+](C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028251287 563059061 /nfs/dbraw/zinc/05/90/61/563059061.db2.gz NBSIKCJLJHXQHR-UHFFFAOYSA-N 0 3 458.566 3.637 1 0 JHAFHN O[C@H](COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029568365 563107524 /nfs/dbraw/zinc/10/75/24/563107524.db2.gz CGYQPWOEGMAZMS-QHCPKHFHSA-N 0 3 457.578 3.796 1 0 JHAFHN C[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040394760 563138879 /nfs/dbraw/zinc/13/88/79/563138879.db2.gz HDTUSMUDQRLCHH-AWEZNQCLSA-N 0 3 470.455 3.914 1 0 JHAFHN COCCN(C(=O)COc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040865728 563151038 /nfs/dbraw/zinc/15/10/38/563151038.db2.gz URNXZPMTXANSSI-PXDATVDWSA-N 0 3 477.001 3.829 1 0 JHAFHN COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1 ZINC000040879798 563152831 /nfs/dbraw/zinc/15/28/31/563152831.db2.gz JPNQHZQWMSMCHP-ZDUSSCGKSA-N 0 3 486.454 3.580 1 0 JHAFHN Cc1c(Cn2ncc(N3CCNCC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000040917485 563155918 /nfs/dbraw/zinc/15/59/18/563155918.db2.gz MAQUYJAFLAKYAE-UHFFFAOYSA-N 0 3 479.584 3.929 1 0 JHAFHN CCN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc32)CC1 ZINC000043176088 563168125 /nfs/dbraw/zinc/16/81/25/563168125.db2.gz ZCSOLFIUOVCXFH-UHFFFAOYSA-N 0 3 466.376 3.922 1 0 JHAFHN COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)[N-]C2CCC2)c(F)c1 ZINC000045189697 563175270 /nfs/dbraw/zinc/17/52/70/563175270.db2.gz LKAGLAFGWJOVQT-UHFFFAOYSA-N 0 3 461.603 3.516 1 0 JHAFHN COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045229158 563180694 /nfs/dbraw/zinc/18/06/94/563180694.db2.gz VBVPPVQNNRYSPE-UHFFFAOYSA-N 0 3 486.975 3.999 1 0 JHAFHN CC[C@H](C)[C@@H](N)C(=O)N1CC(=O)N(CCC[C@H](C)Nc2cc(OC)cc3cccnc32)C1(C)C 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CN(C)CCCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1 ZINC000045227424 563180059 /nfs/dbraw/zinc/18/00/59/563180059.db2.gz TVVUBDHFBGIMEP-UHFFFAOYSA-N 0 3 481.666 3.873 1 0 JHAFHN CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccccc5)CC4)ccc(c32)C1=O ZINC000045254142 563182379 /nfs/dbraw/zinc/18/23/79/563182379.db2.gz PEALLEYTQKNPPQ-JXMROGBWSA-N 0 3 468.601 3.833 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(CO)(NCc4cc5ccccc5o4)CC3)c2c1 ZINC000045301634 563185885 /nfs/dbraw/zinc/18/58/85/563185885.db2.gz NPDMYXAKTISKRX-VWLOTQADSA-N 0 3 461.562 3.640 1 0 JHAFHN COc1ccc(C[NH2+]C2CCCC2)cc1-c1ccc(S(=O)(=O)[N-]CCN2CCCC2)s1 ZINC000045302258 563186194 /nfs/dbraw/zinc/18/61/94/563186194.db2.gz WCUMAVBKDUPLKV-UHFFFAOYSA-N 0 3 463.669 3.830 1 0 JHAFHN CN(CCCCOc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049051697 563200050 /nfs/dbraw/zinc/20/00/50/563200050.db2.gz ROPKYSTUAKCQFS-QFIPXVFZSA-N 0 3 495.368 3.998 1 0 JHAFHN O=C(OC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000049053979 563200377 /nfs/dbraw/zinc/20/03/77/563200377.db2.gz UAISWKZDWZDDND-OAQYLSRUSA-N 0 3 460.571 3.690 1 0 JHAFHN CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1CC1CC1 ZINC000058569268 563207489 /nfs/dbraw/zinc/20/74/89/563207489.db2.gz MXDBMICZQGOQAX-RUZDIDTESA-N 0 3 477.584 3.932 1 0 JHAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cc(F)c(F)c(F)c4)cn23)c1 ZINC000061906780 563210530 /nfs/dbraw/zinc/21/05/30/563210530.db2.gz ZPOYVTJFWLFNPP-UHFFFAOYSA-N 0 3 481.478 3.945 3 0 JHAFHN COC(=O)c1ccc([C@@H](/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1 ZINC000008020994 562938652 /nfs/dbraw/zinc/93/86/52/562938652.db2.gz IMAYAYIEWCZMPI-GQTPXRKQSA-N 0 3 493.604 3.845 1 0 JHAFHN COc1c(Br)cc(Br)c(CCN(C)C[C@H](C)O)c1Br ZINC000013407379 562962320 /nfs/dbraw/zinc/96/23/20/562962320.db2.gz FLXJEWXCEATYOS-QMMMGPOBSA-N 0 3 460.004 3.838 1 0 JHAFHN COc1ccc([C@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013450563 562964661 /nfs/dbraw/zinc/96/46/61/562964661.db2.gz NBWSZUBDTQVNLG-IRLDBZIGSA-N 0 3 464.484 3.880 1 0 JHAFHN O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C[C@@H]2CCCO2)[C@H]1O5 ZINC000013518087 562970644 /nfs/dbraw/zinc/97/06/44/562970644.db2.gz WYNXSVPUCGXOSY-KNGMVOGJSA-N 0 3 489.612 3.952 1 0 JHAFHN COc1ccccc1OCCCN1CCC[C@H](N2CCc3cc(OC)c(OC)cc3C2=O)C1 ZINC000013558923 562974468 /nfs/dbraw/zinc/97/44/68/562974468.db2.gz GVGPKFPINCFUCI-FQEVSTJZSA-N 0 3 454.567 3.644 1 0 JHAFHN Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000013609620 562979117 /nfs/dbraw/zinc/97/91/17/562979117.db2.gz FFDBDHNMNCPWCW-QFIPXVFZSA-N 0 3 491.494 3.741 1 0 JHAFHN O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)C1=CNC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000013809168 562995621 /nfs/dbraw/zinc/99/56/21/562995621.db2.gz PCFUZJJFXKXNPC-HSZRJFAPSA-N 0 3 472.511 3.728 1 0 JHAFHN Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000020537119 563016223 /nfs/dbraw/zinc/01/62/23/563016223.db2.gz VRKFQQREZHYTFW-XMMPIXPASA-N 0 3 467.639 3.558 1 0 JHAFHN CN1CCN([C@H](CN2CCN(C[C@@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928097 563018128 /nfs/dbraw/zinc/01/81/28/563018128.db2.gz RKRDSFKNCKUCBZ-RPLLCQBOSA-N 0 3 481.084 3.691 1 0 JHAFHN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933256 563018629 /nfs/dbraw/zinc/01/86/29/563018629.db2.gz JODRRUQCPGURFJ-FSTMKDAKSA-N 0 3 462.594 3.570 1 0 JHAFHN CCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026830911 563036238 /nfs/dbraw/zinc/03/62/38/563036238.db2.gz HVHRESFBGRZSMS-VWLOTQADSA-N 0 3 496.633 3.877 1 0 JHAFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1)[C@@H]1CCN(C)C1 ZINC000028460360 563064468 /nfs/dbraw/zinc/06/44/68/563064468.db2.gz JKXQDEDKAMWMTC-PKTZIBPZSA-N 0 3 455.002 3.909 1 0 JHAFHN CS(=O)(=O)Nc1ccc(OC[C@H](O)CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000029344573 563101304 /nfs/dbraw/zinc/10/13/04/563101304.db2.gz PIMRLXUUQVWHNR-HXUWFJFHSA-N 0 3 472.529 3.696 1 0 JHAFHN O=C1CSc2ccc(CNC3CCN(CCc4c(F)cnc5ccc(F)cc54)CC3)nc2N1 ZINC000038665622 563135332 /nfs/dbraw/zinc/13/53/32/563135332.db2.gz QUDZFZSROGIBEC-UHFFFAOYSA-N 0 3 469.561 3.749 1 0 JHAFHN N[C@@H](CC(=O)NC1(c2nc3ccc(Cl)cc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000040401199 563139503 /nfs/dbraw/zinc/13/95/03/563139503.db2.gz JKUDQMGKWWSJAL-MRXNPFEDSA-N 0 3 496.029 3.569 1 0 JHAFHN COc1ccc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1OC ZINC000040423185 563142253 /nfs/dbraw/zinc/14/22/53/563142253.db2.gz OAOVLLNMFCHNMZ-UHFFFAOYSA-N 0 3 461.566 3.542 1 0 JHAFHN COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)C[C@H](C2)N3C)cc(OC)c1OC ZINC000040847371 563149360 /nfs/dbraw/zinc/14/93/60/563149360.db2.gz PLZLLRPGNBZDSI-TYBLWADWSA-N 0 3 481.545 3.730 1 0 JHAFHN CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@@H]2CCCCN2C)CC1 ZINC000040866652 563151199 /nfs/dbraw/zinc/15/11/99/563151199.db2.gz GAUTYHKZTBWXHG-IBGZPJMESA-N 0 3 492.032 3.654 1 0 JHAFHN CN(CCCN(C)Cc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040935354 563157721 /nfs/dbraw/zinc/15/77/21/563157721.db2.gz DIJQFCVOJFHNMA-UHFFFAOYSA-N 0 3 496.633 3.519 1 0 JHAFHN O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)c1cccc(OCC2CC2)c1 ZINC000045168373 563173705 /nfs/dbraw/zinc/17/37/05/563173705.db2.gz HWZDXNYZALWPGF-FCHUYYIVSA-N 0 3 450.501 3.719 1 0 JHAFHN COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCN3CCCC3)n2)cc1 ZINC000045187318 563174358 /nfs/dbraw/zinc/17/43/58/563174358.db2.gz BHLSPAUMSULKHB-DEOSSOPVSA-N 0 3 474.609 3.963 1 0 JHAFHN Oc1ccc(CCCNc2nc(NCc3cccc4ccccc43)nc(N3CCNCC3)n2)cc1 ZINC000045190007 563175411 /nfs/dbraw/zinc/17/54/11/563175411.db2.gz YATULERIZWNKGN-UHFFFAOYSA-N 0 3 469.593 3.797 1 0 JHAFHN Oc1ccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000045283842 563183557 /nfs/dbraw/zinc/18/35/57/563183557.db2.gz VCVGIBMHLBEHEP-UHFFFAOYSA-N 0 3 470.577 3.873 1 0 JHAFHN CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1 ZINC000049000334 563196998 /nfs/dbraw/zinc/19/69/98/563196998.db2.gz LETHZUWMSLKXIX-UHFFFAOYSA-N 0 3 466.607 3.915 1 0 JHAFHN O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2 ZINC000053246982 563205410 /nfs/dbraw/zinc/20/54/10/563205410.db2.gz WEABCZGCKKUPTB-UHFFFAOYSA-N 0 3 488.567 3.835 1 0 JHAFHN O=C(N[C@@H](CCN1C[C@@H]2CN(C(=O)c3ccccn3)C[C@@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058576406 563207721 /nfs/dbraw/zinc/20/77/21/563207721.db2.gz OCBVAJSWEKDHMA-ZDXQCDESSA-N 0 3 464.585 3.662 1 0 JHAFHN CC(C)NC(=O)Cn1c(=O)c2cc(OCCCN3CCCCC3)nn2cc1-c1cccc(Cl)c1 ZINC000058590905 563208098 /nfs/dbraw/zinc/20/80/98/563208098.db2.gz RBBMWSPNPSCSOC-UHFFFAOYSA-N 0 3 486.016 3.596 1 0 JHAFHN CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013725272 562984792 /nfs/dbraw/zinc/98/47/92/562984792.db2.gz VKWFIQOEMOOVBX-KMDXXIMOSA-N 0 3 483.653 3.599 1 0 JHAFHN CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1 ZINC000013809346 562995686 /nfs/dbraw/zinc/99/56/86/562995686.db2.gz CADNWDWVMFMZHL-FQEVSTJZSA-N 0 3 469.626 3.551 1 0 JHAFHN CN1CCN(CCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1 ZINC000019368594 563015045 /nfs/dbraw/zinc/01/50/45/563015045.db2.gz QHXLYXAXXJZXCK-UHFFFAOYSA-N 0 3 460.409 3.957 1 0 JHAFHN COc1ccc(S(=O)(=O)N[C@H](CN[C@@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 ZINC000026148925 563022387 /nfs/dbraw/zinc/02/23/87/563022387.db2.gz PLYWZGRFLDDWRF-UGKGYDQZSA-N 0 3 454.592 3.944 1 0 JHAFHN CCN(C(C)=O)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026498067 563029004 /nfs/dbraw/zinc/02/90/04/563029004.db2.gz GYZLSKRUVXZPIG-DEOSSOPVSA-N 0 3 471.667 3.814 1 0 JHAFHN CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCSCC)cc2)cc1 ZINC000026944970 563037853 /nfs/dbraw/zinc/03/78/53/563037853.db2.gz QNIGVQIVSNZSCJ-LJFQJDCTSA-N 0 3 457.596 3.507 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)CC2 ZINC000027427657 563044061 /nfs/dbraw/zinc/04/40/61/563044061.db2.gz KSJXUAQYPZFHNB-QPPBQGQZSA-N 0 3 454.548 3.582 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2 ZINC000027427657 563044063 /nfs/dbraw/zinc/04/40/63/563044063.db2.gz KSJXUAQYPZFHNB-QPPBQGQZSA-N 0 3 454.548 3.582 1 0 JHAFHN CO[C@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCc2cccs2)CC1 ZINC000028016783 563055039 /nfs/dbraw/zinc/05/50/39/563055039.db2.gz CDHJITUHOCSPJU-NHCUHLMSSA-N 0 3 488.650 3.771 1 0 JHAFHN CN1CCN(CCCNc2cc(-c3ccc(CN4CCN(C)CC4)cc3)nc3ccccc32)CC1 ZINC000028244969 563058794 /nfs/dbraw/zinc/05/87/94/563058794.db2.gz NVTOCBFVEVGFFN-UHFFFAOYSA-N 0 3 472.681 3.699 1 0 JHAFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1)[C@@H]1CCN(C)C1 ZINC000028463832 563064881 /nfs/dbraw/zinc/06/48/81/563064881.db2.gz DXPQTIFRUPVOMF-MOPGFXCFSA-N 0 3 461.031 3.971 1 0 JHAFHN CC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029130210 563096988 /nfs/dbraw/zinc/09/69/88/563096988.db2.gz HTZBCHVAMWNYJY-BPUDTRNYSA-N 0 3 495.603 3.580 1 0 JHAFHN COc1ccc(SCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317736 563100060 /nfs/dbraw/zinc/10/00/60/563100060.db2.gz VVYPCJCKRVVQED-UHFFFAOYSA-N 0 3 488.650 3.762 1 0 JHAFHN CC(C)(Cc1ccc(I)cc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12 ZINC000029339287 563100898 /nfs/dbraw/zinc/10/08/98/563100898.db2.gz ZTJVIQDVUHZCCL-GOSISDBHSA-N 0 3 478.330 3.895 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cncn1 ZINC000034176502 563112345 /nfs/dbraw/zinc/11/23/45/563112345.db2.gz XXEDWUDQENPOIM-DEOSSOPVSA-N 0 3 481.547 3.516 1 0 JHAFHN O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000036286078 563125357 /nfs/dbraw/zinc/12/53/57/563125357.db2.gz PZWWUMRKSGYBFR-BJKOFHAPSA-N 0 3 458.606 3.525 1 0 JHAFHN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)N1CCCC[C@@]21C(=O)OC ZINC000036386482 563128737 /nfs/dbraw/zinc/12/87/37/563128737.db2.gz FWGOBADCMHWBFA-IFOBJOEFSA-N 0 3 450.510 3.566 3 0 JHAFHN O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC[C@@H](CO)C1 ZINC000043119469 563167279 /nfs/dbraw/zinc/16/72/79/563167279.db2.gz HOTDCTULQONLKR-LJQANCHMSA-N 0 3 464.532 3.874 1 0 JHAFHN COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1 ZINC000045229034 563180686 /nfs/dbraw/zinc/18/06/86/563180686.db2.gz DVFDSQVDMGRACC-NRFANRHFSA-N 0 3 470.570 3.507 1 0 JHAFHN COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2nc(NCCN3CCCC3)ncc2C)cc1 ZINC000045229659 563181011 /nfs/dbraw/zinc/18/10/11/563181011.db2.gz KGMJEGBXAWVMNY-DEOSSOPVSA-N 0 3 474.609 3.963 1 0 JHAFHN CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC ZINC000045259886 563183116 /nfs/dbraw/zinc/18/31/16/563183116.db2.gz BYOSWWXWRKDSMR-MDZDMXLPSA-N 0 3 492.620 3.757 1 0 JHAFHN CC(C)CN([C@H](C)C(=O)N[C@@H](CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000045314940 563187307 /nfs/dbraw/zinc/18/73/07/563187307.db2.gz ZIHKNZYAUAFXPH-RDGATRHJSA-N 0 3 471.667 3.816 1 0 JHAFHN Cn1cc(CCNc2ccnc(NC3(CN4CCN(C)CC4)CCCCC3)n2)c2ccccc21 ZINC000045322910 563188689 /nfs/dbraw/zinc/18/86/89/563188689.db2.gz APNDGCMWEYDHMH-UHFFFAOYSA-N 0 3 461.658 3.985 1 0 JHAFHN CN(CCO)[C@@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045367269 563193254 /nfs/dbraw/zinc/19/32/54/563193254.db2.gz QRJAKWCREBZWIN-XMMPIXPASA-N 0 3 454.574 3.890 1 0 JHAFHN O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2[C@@H]1O ZINC000049032874 563197989 /nfs/dbraw/zinc/19/79/89/563197989.db2.gz NIXRJYAVIHNUGH-UXHICEINSA-N 0 3 463.342 3.993 1 0 JHAFHN O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2[C@@H]1O ZINC000049032878 563198081 /nfs/dbraw/zinc/19/80/81/563198081.db2.gz NIXRJYAVIHNUGH-PMACEKPBSA-N 0 3 463.342 3.993 1 0 JHAFHN CNCCS(=O)(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000049111616 563202298 /nfs/dbraw/zinc/20/22/98/563202298.db2.gz CGZLIOYPWHSAHJ-KSCDAYEDSA-N 0 3 483.556 3.847 1 0 JHAFHN Cc1ccc(CN)cc1NC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000003992185 562931763 /nfs/dbraw/zinc/93/17/63/562931763.db2.gz BVTOALZLIBJPNB-RUZDIDTESA-N 0 3 484.600 3.870 1 0 JHAFHN COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)n[nH]2)CCO3)C1 ZINC000011974825 562958060 /nfs/dbraw/zinc/95/80/60/562958060.db2.gz VAAQKTAWVWLRBZ-OAQYLSRUSA-N 0 3 460.578 3.970 1 0 JHAFHN COc1ccc([C@@H]2Cc3cc(OC(=O)C(C)(C)C)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450871 562964749 /nfs/dbraw/zinc/96/47/49/562964749.db2.gz QZQXXSLGKXVYEU-UKILVPOCSA-N 0 3 496.604 3.813 1 0 JHAFHN CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(C(=O)NC)c2C1 ZINC000013809344 562995636 /nfs/dbraw/zinc/99/56/36/562995636.db2.gz CADNWDWVMFMZHL-HXUWFJFHSA-N 0 3 469.626 3.551 1 0 JHAFHN COc1cccc(OC)c1N1CCN(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813729 562996129 /nfs/dbraw/zinc/99/61/29/562996129.db2.gz GDFJXSNFSJUFOA-OAQYLSRUSA-N 0 3 481.593 3.888 1 0 JHAFHN O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 ZINC000013832119 562999474 /nfs/dbraw/zinc/99/94/74/562999474.db2.gz WYEAQHLYRCMOEH-OAQYLSRUSA-N 0 3 474.432 3.914 1 0 JHAFHN NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1 ZINC000014970404 563009629 /nfs/dbraw/zinc/00/96/29/563009629.db2.gz MNJBFWNIEUCCFS-RUZDIDTESA-N 0 3 464.573 3.893 1 0 JHAFHN Cc1ccccc1-c1ccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)cc1 ZINC000019953246 563015511 /nfs/dbraw/zinc/01/55/11/563015511.db2.gz GOCAFCABRZWSMH-UHFFFAOYSA-N 0 3 452.562 3.637 1 0 JHAFHN O=C1[C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025981183 563020964 /nfs/dbraw/zinc/02/09/64/563020964.db2.gz ZPZOADOTVORXHZ-AWEZNQCLSA-N 0 3 483.040 3.516 1 0 JHAFHN O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375923 563026131 /nfs/dbraw/zinc/02/61/31/563026131.db2.gz XJMYQSULBMVILP-VPUSJEBWSA-N 0 3 484.575 3.723 1 0 JHAFHN CC(C)([NH3+])CN[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000026825478 563035896 /nfs/dbraw/zinc/03/58/96/563035896.db2.gz DPOBKTPNTADMMP-DEOSSOPVSA-N 0 3 481.604 3.709 1 0 JHAFHN CC(C)([NH3+])CN[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000026825478 563035898 /nfs/dbraw/zinc/03/58/98/563035898.db2.gz DPOBKTPNTADMMP-DEOSSOPVSA-N 0 3 481.604 3.709 1 0 JHAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nncn1CCc1c[nH]c2ccccc12 ZINC000028636260 563071753 /nfs/dbraw/zinc/07/17/53/563071753.db2.gz FIIGFCHOLCYSCT-HSZRJFAPSA-N 0 3 455.566 3.621 1 0 JHAFHN COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000028654954 563074363 /nfs/dbraw/zinc/07/43/63/563074363.db2.gz JODRRUQCPGURFJ-MLGBUKCBSA-N 0 3 462.594 3.570 1 0 JHAFHN CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CCC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952343 563087547 /nfs/dbraw/zinc/08/75/47/563087547.db2.gz PVVOYZPTHDBAMP-NRFANRHFSA-N 0 3 477.527 3.696 1 0 JHAFHN Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123681 563094268 /nfs/dbraw/zinc/09/42/68/563094268.db2.gz DXLPXQOMFQCHQT-UHFFFAOYSA-N 0 3 481.600 3.523 1 0 JHAFHN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123623 563094277 /nfs/dbraw/zinc/09/42/77/563094277.db2.gz LDRLIZFDLBKXLF-UHFFFAOYSA-N 0 3 499.590 3.743 1 0 JHAFHN Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C ZINC000029123497 563094279 /nfs/dbraw/zinc/09/42/79/563094279.db2.gz NAMNOFGNKOBCKQ-UHFFFAOYSA-N 0 3 495.627 3.831 1 0 JHAFHN CCOc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2N(CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029408696 563103018 /nfs/dbraw/zinc/10/30/18/563103018.db2.gz YNIGOSZSMISMMU-OZBXUNDUSA-N 0 3 458.558 3.971 1 0 JHAFHN COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1 ZINC000033972220 563111421 /nfs/dbraw/zinc/11/14/21/563111421.db2.gz ASIKSLWAHFCDDC-SANMLTNESA-N 0 3 463.622 3.866 1 0 JHAFHN CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979824 563162371 /nfs/dbraw/zinc/16/23/71/563162371.db2.gz LNOZNLGAFQICRV-NRFANRHFSA-N 0 3 489.447 3.879 1 0 JHAFHN O=C(Cn1c2ccccc2nc1C(F)(F)F)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1 ZINC000040980344 563162399 /nfs/dbraw/zinc/16/23/99/563162399.db2.gz MWNBQEPXIHQATN-FQEVSTJZSA-N 0 3 471.527 3.868 1 0 JHAFHN COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193324 563176666 /nfs/dbraw/zinc/17/66/66/563176666.db2.gz KNVNPHYNKYIWDZ-QFIPXVFZSA-N 0 3 467.520 3.686 1 0 JHAFHN CN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc32)CC1 ZINC000045231232 563181380 /nfs/dbraw/zinc/18/13/80/563181380.db2.gz OCTKAQYDMZJROZ-UHFFFAOYSA-N 0 3 459.019 3.795 1 0 JHAFHN CCOc1ccc(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc32)OCO4)cc1OCC ZINC000045484158 563195392 /nfs/dbraw/zinc/19/53/92/563195392.db2.gz WLHZQTFQBAMJLG-UHFFFAOYSA-N 0 3 451.523 3.969 1 0 JHAFHN CN(CCCCOc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049051693 563200059 /nfs/dbraw/zinc/20/00/59/563200059.db2.gz ROPKYSTUAKCQFS-JOCHJYFZSA-N 0 3 495.368 3.998 1 0 JHAFHN CN(CCCCOc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049124848 563202901 /nfs/dbraw/zinc/20/29/01/563202901.db2.gz URGWUSJRTPMAAA-QFIPXVFZSA-N 0 3 450.917 3.889 1 0 JHAFHN c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058580909 563207692 /nfs/dbraw/zinc/20/76/92/563207692.db2.gz UTIJHHOMFKBSQD-SANMLTNESA-N 0 3 453.594 3.919 1 0 JHAFHN CN1CC[C@@H](c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1 ZINC000003976216 562931299 /nfs/dbraw/zinc/93/12/99/562931299.db2.gz DAUBLWHUGYHXTF-CQSZACIVSA-N 0 3 466.344 3.902 1 0 JHAFHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)CC1 ZINC000011912745 562957973 /nfs/dbraw/zinc/95/79/73/562957973.db2.gz DWMNCKLTZFFLFD-UHFFFAOYSA-N 0 3 487.629 3.965 1 0 JHAFHN COc1cccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)c1 ZINC000013558925 562974567 /nfs/dbraw/zinc/97/45/67/562974567.db2.gz CEWRMCPTHVCUHF-FQEVSTJZSA-N 0 3 454.567 3.644 1 0 JHAFHN CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)Cc1ccccc1 ZINC000013742421 562987446 /nfs/dbraw/zinc/98/74/46/562987446.db2.gz QDMQSDWGWSGNCC-UHFFFAOYSA-N 0 3 473.598 3.651 1 0 JHAFHN CC(C)(O)[C@@H]1SCN(CCCCN2CCN(c3csc4cc(F)ccc43)CC2)C1=O ZINC000013759435 562989258 /nfs/dbraw/zinc/98/92/58/562989258.db2.gz QYJJLSBKUVWTLC-HXUWFJFHSA-N 0 3 451.633 3.615 1 0 JHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cc(C)ccc5sc4c3=O)C[C@@H]21 ZINC000013807876 562995507 /nfs/dbraw/zinc/99/55/07/562995507.db2.gz ZVEGISGGPKQZEM-OXJNMPFZSA-N 0 3 461.587 3.883 1 0 JHAFHN Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022446269 563017042 /nfs/dbraw/zinc/01/70/42/563017042.db2.gz BLVVWPOJELUFFG-UHFFFAOYSA-N 0 3 450.537 3.820 1 0 JHAFHN O[C@@H](CSc1ncnc2[nH]cnc21)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935765 563019142 /nfs/dbraw/zinc/01/91/42/563019142.db2.gz OXJDZJMHDWKDKV-FYYLOGMGSA-N 0 3 495.052 3.867 1 0 JHAFHN O[C@@H](CSc1ncnc2[n-]cnc21)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022935765 563019144 /nfs/dbraw/zinc/01/91/44/563019144.db2.gz OXJDZJMHDWKDKV-FYYLOGMGSA-N 0 3 495.052 3.867 1 0 JHAFHN COc1ccc(S(=O)(=O)N[C@@H](CN[C@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 ZINC000026148942 563022325 /nfs/dbraw/zinc/02/23/25/563022325.db2.gz PLYWZGRFLDDWRF-DENIHFKCSA-N 0 3 454.592 3.944 1 0 JHAFHN COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 ZINC000026496898 563028846 /nfs/dbraw/zinc/02/88/46/563028846.db2.gz CAKMUDOEQMSBJG-UHFFFAOYSA-N 0 3 454.534 3.730 1 0 JHAFHN CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509256 563029571 /nfs/dbraw/zinc/02/95/71/563029571.db2.gz VKWFIQOEMOOVBX-RBZQAINGSA-N 0 3 483.653 3.599 1 0 JHAFHN CCCCCCNC(=O)c1ccc(OC[C@H](O)CNCCNC(=O)Nc2ccccc2)c(Cl)c1 ZINC000027180784 563040760 /nfs/dbraw/zinc/04/07/60/563040760.db2.gz NXBWXVYUKBKSCV-OAQYLSRUSA-N 0 3 491.032 3.801 1 0 JHAFHN COc1cc(C)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC ZINC000028005993 563054467 /nfs/dbraw/zinc/05/44/67/563054467.db2.gz VQMCWXZNGKBQCI-UHFFFAOYSA-N 0 3 487.622 3.728 1 0 JHAFHN Cn1c2c(nc1C(F)(F)F)[C@H](C1CC1)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2 ZINC000028956777 563088320 /nfs/dbraw/zinc/08/83/20/563088320.db2.gz PAHQIDQIWNHKDU-BLVKFPJESA-N 0 3 460.422 3.652 1 0 JHAFHN O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 ZINC000040411545 563140799 /nfs/dbraw/zinc/14/07/99/563140799.db2.gz JFVOIMDJWFZWKP-UHFFFAOYSA-N 0 3 451.489 3.682 1 0 JHAFHN CSc1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040428798 563143170 /nfs/dbraw/zinc/14/31/70/563143170.db2.gz WBPSLXPFDYXHRH-RTWAWAEBSA-N 0 3 494.583 3.957 1 0 JHAFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040567315 563146017 /nfs/dbraw/zinc/14/60/17/563146017.db2.gz ZZLWHIRGSZPILD-WDGPPKDVSA-N 0 3 498.623 3.974 1 0 JHAFHN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccccn6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040972597 563161413 /nfs/dbraw/zinc/16/14/13/563161413.db2.gz MPOCSLPMEQYICD-ADWUDYDCSA-N 0 3 453.671 3.947 1 0 JHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 ZINC000045287262 563184244 /nfs/dbraw/zinc/18/42/44/563184244.db2.gz XWEJEFXIDWSXKS-WEWMWRJBSA-N 0 3 489.607 3.641 1 0 JHAFHN Cc1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058502301 563206712 /nfs/dbraw/zinc/20/67/12/563206712.db2.gz NSZFTWFJCLUHDQ-UHFFFAOYSA-N 0 3 492.411 3.922 1 0 JHAFHN O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C[C@H]2CCCO2)[C@H]1O5 ZINC000058506564 563206753 /nfs/dbraw/zinc/20/67/53/563206753.db2.gz WYNXSVPUCGXOSY-OQGYOMPGSA-N 0 3 489.612 3.952 1 0 JHAFHN Cc1nc2nc(C(=O)NCCc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058582441 563207854 /nfs/dbraw/zinc/20/78/54/563207854.db2.gz APAWICYFJOXVSI-UHFFFAOYSA-N 0 3 455.349 3.838 1 0 JHAFHN CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCCC3)CCCC2 ZINC000058660788 563208626 /nfs/dbraw/zinc/20/86/26/563208626.db2.gz UXUSFGHVYPKOKQ-UHFFFAOYSA-N 0 3 497.587 3.651 1 0 in-vitro JHAFHN Cc1ccc(CN)cc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000001552007 562921257 /nfs/dbraw/zinc/92/12/57/562921257.db2.gz BVTOALZLIBJPNB-VWLOTQADSA-N 0 3 484.600 3.870 1 0 JHAFHN CN(C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1 ZINC000012725700 562960738 /nfs/dbraw/zinc/96/07/38/562960738.db2.gz WSDQAGSMWOLKJE-UHFFFAOYSA-N 0 3 472.998 3.842 3 0 JHAFHN CCOC(=O)NC(=O)CC1c2ccccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601302 562978333 /nfs/dbraw/zinc/97/83/33/562978333.db2.gz BGFXSSVZNPEQDR-INIZCTEOSA-N 0 3 477.286 3.517 1 0 JHAFHN CCN(CC)C(=O)c1cccc(COc2ccc(N3C(=N)NC(=N)NC3(C)C)cc2Cl)c1 ZINC000016955317 563013216 /nfs/dbraw/zinc/01/32/16/563013216.db2.gz ZDGFTSZUXWRERT-UHFFFAOYSA-N 0 3 456.978 3.587 1 0 JHAFHN C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928032 563018072 /nfs/dbraw/zinc/01/80/72/563018072.db2.gz ZRDZWAODNISQMA-QFQXNSOFSA-N 0 3 487.063 3.904 1 0 JHAFHN COC(=O)N(C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503152 563029248 /nfs/dbraw/zinc/02/92/48/563029248.db2.gz HFXBKECSSBFYBD-JOCHJYFZSA-N 0 3 473.639 3.644 1 0 JHAFHN CC(C)([NH3+])CN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000026825473 563035925 /nfs/dbraw/zinc/03/59/25/563035925.db2.gz DPOBKTPNTADMMP-XMMPIXPASA-N 0 3 481.604 3.709 1 0 JHAFHN CC(C)([NH3+])CN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000026825473 563035927 /nfs/dbraw/zinc/03/59/27/563035927.db2.gz DPOBKTPNTADMMP-XMMPIXPASA-N 0 3 481.604 3.709 1 0 JHAFHN O=C(NCc1ccccc1)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1 ZINC000028826472 563082538 /nfs/dbraw/zinc/08/25/38/563082538.db2.gz HIJDWSULTFPAHX-UHFFFAOYSA-N 0 3 469.585 3.762 1 0 JHAFHN COc1ccc([C@H](CCc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1 ZINC000028958129 563088628 /nfs/dbraw/zinc/08/86/28/563088628.db2.gz YIIOYETUELEIHW-VWNXMTODSA-N 0 3 484.618 3.639 1 0 JHAFHN Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c43)cc2F)cn1 ZINC000029128916 563096549 /nfs/dbraw/zinc/09/65/49/563096549.db2.gz KOBKLBFNTIJTTR-UHFFFAOYSA-N 0 3 479.516 3.567 1 0 JHAFHN Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c32)ccc1OCc1cccc(F)c1 ZINC000029128958 563096583 /nfs/dbraw/zinc/09/65/83/563096583.db2.gz RVSMZHTVMMGSFY-UHFFFAOYSA-N 0 3 492.555 3.959 1 0 JHAFHN C[NH+](C)[C@@H]1CCc2cc(N3CC[C@H]([N-]S(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 ZINC000034643281 563114434 /nfs/dbraw/zinc/11/44/34/563114434.db2.gz DVYGPZVASBLCGL-GMIBQGTOSA-N 0 3 466.028 3.646 1 0 JHAFHN CC(=O)OC[C@H](CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035953217 563121569 /nfs/dbraw/zinc/12/15/69/563121569.db2.gz HOBHLVNTLDSDAT-XMMPIXPASA-N 0 3 497.595 3.688 1 0 JHAFHN CC(C)N(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040949505 563159218 /nfs/dbraw/zinc/15/92/18/563159218.db2.gz IUXMWEONGIFJKY-UHFFFAOYSA-N 0 3 496.615 3.679 1 0 JHAFHN COc1cc(NC(=O)/C=C/c2cc(F)cc(F)c2F)cc(OCCN2CCC3(CC2)OCCO3)c1 ZINC000045188313 563174840 /nfs/dbraw/zinc/17/48/40/563174840.db2.gz MSWXWGMMTRZXSX-NSCUHMNNSA-N 0 3 492.494 3.982 1 0 JHAFHN COc1ccc(-n2ccnc2)cc1CNC1CCN(C[C@H]2Cn3c4c2c(F)ccc4ccc3=O)CC1 ZINC000045196158 563177862 /nfs/dbraw/zinc/17/78/62/563177862.db2.gz HXVIQJZEOORGRD-NRFANRHFSA-N 0 3 487.579 3.686 1 0 JHAFHN CN(CCO)[C@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045367272 563193194 /nfs/dbraw/zinc/19/31/94/563193194.db2.gz QRJAKWCREBZWIN-DEOSSOPVSA-N 0 3 454.574 3.890 1 0 JHAFHN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncc2)CC1 ZINC000045371646 563193747 /nfs/dbraw/zinc/19/37/47/563193747.db2.gz QEYNQFZZJKWTMZ-GOSISDBHSA-N 0 3 451.546 3.769 1 0 JHAFHN Clc1cnc2ccc3c(c2c1CCN1CCC(NCc2cc4c(cn2)OCCO4)CC1)OCCO3 ZINC000052565634 563204790 /nfs/dbraw/zinc/20/47/90/563204790.db2.gz VUKUJMNZZWMYJN-UHFFFAOYSA-N 0 3 496.995 3.622 1 0 JHAFHN O=C(N[C@@H](CCN1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058494125 563206648 /nfs/dbraw/zinc/20/66/48/563206648.db2.gz KDOSOQWOVBRGNK-ARNLJNQMSA-N 0 3 464.585 3.662 1 0 JHAFHN COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3c[nH]nc3C)cc1SCCN(C)C)NC2 ZINC000058569223 563207485 /nfs/dbraw/zinc/20/74/85/563207485.db2.gz XZMUBCUUJRFNJF-HSZRJFAPSA-N 0 3 465.623 3.700 1 0 JHAFHN O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1 ZINC000002973559 562926405 /nfs/dbraw/zinc/92/64/05/562926405.db2.gz XEELDMMGIZPHEK-UHFFFAOYSA-N 0 3 450.608 3.681 3 0 JHAFHN CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 ZINC000008918514 562955306 /nfs/dbraw/zinc/95/53/06/562955306.db2.gz QHBOBFSAKTUMRH-UIOOFZCWSA-N 0 3 492.664 3.527 3 0 JHAFHN COc1ccc(CN2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)c2ccccc12 ZINC000011996016 562958358 /nfs/dbraw/zinc/95/83/58/562958358.db2.gz KGCFXIJKZARNJK-UHFFFAOYSA-N 0 3 459.550 3.638 1 0 JHAFHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2)cc(-n2cnnn2)c1 ZINC000012037572 562958871 /nfs/dbraw/zinc/95/88/71/562958871.db2.gz PVWWUFXXUGQUSC-UHFFFAOYSA-N 0 3 456.525 3.863 1 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 ZINC000013588679 562977788 /nfs/dbraw/zinc/97/77/88/562977788.db2.gz SNMYABPHLKGWFL-RUZDIDTESA-N 0 3 476.621 3.943 1 0 JHAFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 ZINC000013732705 562985468 /nfs/dbraw/zinc/98/54/68/562985468.db2.gz WHGIYSAHSDUFNI-VWLOTQADSA-N 0 3 455.562 3.888 1 0 JHAFHN Cc1ccc(S(=O)(=O)N2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 ZINC000013743440 562987727 /nfs/dbraw/zinc/98/77/27/562987727.db2.gz XAVRPPMMRWERII-UHFFFAOYSA-N 0 3 471.554 3.834 1 0 JHAFHN O=C(c1ccc(I)cc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 ZINC000013826427 562998515 /nfs/dbraw/zinc/99/85/15/562998515.db2.gz KJJJAGHYHMCMBA-FGZHOGPDSA-N 0 3 490.385 3.746 1 0 JHAFHN CCN1CCN([C@H](CN2CCN(C[C@@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927966 563018048 /nfs/dbraw/zinc/01/80/48/563018048.db2.gz RYDUDODXFYAIDL-YIXXDRMTSA-N 0 3 466.645 3.641 1 0 JHAFHN CO[C@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@H](C)OC)CCN(CCc2ccccc2)CC1 ZINC000028103138 563056161 /nfs/dbraw/zinc/05/61/61/563056161.db2.gz KOOSDBJQDYAFAS-PKTZIBPZSA-N 0 3 482.621 3.710 1 0 JHAFHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895199 563085591 /nfs/dbraw/zinc/08/55/91/563085591.db2.gz QJOHVBLHDNNUNC-SANMLTNESA-N 0 3 477.630 3.774 1 0 JHAFHN CNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1 ZINC000029048479 563092683 /nfs/dbraw/zinc/09/26/83/563092683.db2.gz HFOOHLGXWPGQDG-UHFFFAOYSA-N 0 3 471.565 3.702 1 0 JHAFHN CC(C)(N)C(=O)N[C@H](CSCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000029467025 563104208 /nfs/dbraw/zinc/10/42/08/563104208.db2.gz DWWXIVPOFAYHHV-HSZRJFAPSA-N 0 3 465.663 3.649 1 0 JHAFHN Cc1cccc(C)c1NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 ZINC000029471036 563104645 /nfs/dbraw/zinc/10/46/45/563104645.db2.gz RIWWWEKPGGYYMD-QFIPXVFZSA-N 0 3 464.562 3.729 1 0 JHAFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3N)cc1)CC2 ZINC000040409130 563140465 /nfs/dbraw/zinc/14/04/65/563140465.db2.gz KNULEDDEHVTHRS-UHFFFAOYSA-N 0 3 461.562 3.904 1 0 JHAFHN C[NH+](C)C[C@H](O)Cn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040866307 563151119 /nfs/dbraw/zinc/15/11/19/563151119.db2.gz RRJZVKWSZFBVPH-AWEZNQCLSA-N 0 3 463.921 3.627 1 0 JHAFHN CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@H]2CCCCN2C)CC1 ZINC000040866654 563151231 /nfs/dbraw/zinc/15/12/31/563151231.db2.gz GAUTYHKZTBWXHG-LJQANCHMSA-N 0 3 492.032 3.654 1 0 JHAFHN CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 ZINC000043134437 563167843 /nfs/dbraw/zinc/16/78/43/563167843.db2.gz JUDTUVITIPZDFH-GOSISDBHSA-N 0 3 483.548 3.971 1 0 JHAFHN CN(CCCCOc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998897 563196769 /nfs/dbraw/zinc/19/67/69/563196769.db2.gz FVAQEQAOWYTQQW-JOCHJYFZSA-N 0 3 450.917 3.889 1 0 JHAFHN O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2[C@H]1O ZINC000049032876 563198032 /nfs/dbraw/zinc/19/80/32/563198032.db2.gz NIXRJYAVIHNUGH-WOJBJXKFSA-N 0 3 463.342 3.993 1 0 JHAFHN c1cnn(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)c1 ZINC000058590689 563208070 /nfs/dbraw/zinc/20/80/70/563208070.db2.gz PNRDAVMZHHAPMX-AREMUKBSSA-N 0 3 468.609 3.557 1 0 JHAFHN COc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC ZINC000058011405 195362098 /nfs/dbraw/zinc/36/20/98/195362098.db2.gz WZHWARRFZKMLCQ-UHFFFAOYSA-N 0 3 455.599 3.765 3 0 JHAFHN Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1 ZINC000001485923 562920159 /nfs/dbraw/zinc/92/01/59/562920159.db2.gz DUTDDZFCPPOWFH-UHFFFAOYSA-N 0 3 487.583 3.770 1 0 JHAFHN NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000001552006 562921287 /nfs/dbraw/zinc/92/12/87/562921287.db2.gz SQJJYHFSTOCHPK-VWLOTQADSA-N 0 3 470.573 3.562 1 0 JHAFHN COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1 ZINC000013009017 562961173 /nfs/dbraw/zinc/96/11/73/562961173.db2.gz HIMPFNJJIHUKMF-QHCPKHFHSA-N 0 3 471.554 3.668 3 0 JHAFHN COc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 ZINC000013475432 562966980 /nfs/dbraw/zinc/96/69/80/562966980.db2.gz NGAJEFYPJKOEID-UHFFFAOYSA-N 0 3 486.620 3.973 1 0 JHAFHN OC[C@H](NC1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000013780273 562991835 /nfs/dbraw/zinc/99/18/35/562991835.db2.gz VPZGVIBJHBLZSH-RLWLMLJZSA-N 0 3 480.563 3.556 1 0 JHAFHN COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC ZINC000013820611 562997537 /nfs/dbraw/zinc/99/75/37/562997537.db2.gz CMKFMAOMSNBJHX-MRXNPFEDSA-N 0 3 463.372 3.869 1 0 JHAFHN COc1cc2c(cc1OC)CN([C@@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000022445200 563016883 /nfs/dbraw/zinc/01/68/83/563016883.db2.gz NVIVNAFZSPJJAX-OAQYLSRUSA-N 0 3 454.567 3.724 1 0 JHAFHN CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026186609 563024049 /nfs/dbraw/zinc/02/40/49/563024049.db2.gz BVMFDIYNCISFGG-QHCPKHFHSA-N 0 3 469.607 3.578 1 0 JHAFHN O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)c1ccc(O)cc1 ZINC000027634225 563047700 /nfs/dbraw/zinc/04/77/00/563047700.db2.gz NJFUEWUFHAAZGG-UHFFFAOYSA-N 0 3 482.028 3.834 1 0 JHAFHN Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(C)c1 ZINC000028463215 563064710 /nfs/dbraw/zinc/06/47/10/563064710.db2.gz IKSNNLKJMWGKQX-UXHICEINSA-N 0 3 454.640 3.934 1 0 JHAFHN COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000028476410 563066014 /nfs/dbraw/zinc/06/60/14/563066014.db2.gz LHWQBUMJKGGLOH-QFIPXVFZSA-N 0 3 481.474 3.851 1 0 JHAFHN Cn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000028636900 563071919 /nfs/dbraw/zinc/07/19/19/563071919.db2.gz BLWXMLGBPKKLSW-HSZRJFAPSA-N 0 3 469.593 3.700 1 0 JHAFHN CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2[C@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893163 563085437 /nfs/dbraw/zinc/08/54/37/563085437.db2.gz QRFMINZAYREUQJ-VWLOTQADSA-N 0 3 460.615 3.870 1 0 JHAFHN COc1ccc2ncc(Cl)c(CCN3CC[C@@H](CNCc4cc5c(cn4)OCS5)C3)c2n1 ZINC000035902988 563121169 /nfs/dbraw/zinc/12/11/69/563121169.db2.gz KTGJIGWOHDWEMR-HNNXBMFYSA-N 0 3 472.014 3.783 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cccn1 ZINC000038578349 563135106 /nfs/dbraw/zinc/13/51/06/563135106.db2.gz AIRCJEQVEFTOIQ-DEOSSOPVSA-N 0 3 499.537 3.655 1 0 JHAFHN CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979826 563162327 /nfs/dbraw/zinc/16/23/27/563162327.db2.gz LNOZNLGAFQICRV-OAQYLSRUSA-N 0 3 489.447 3.879 1 0 JHAFHN c1ccc(Cn2nnnc2[C@H](c2ccc(Oc3ncccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058655606 563208613 /nfs/dbraw/zinc/20/86/13/563208613.db2.gz ACYKVZCVPYZMEC-SANMLTNESA-N 0 3 496.619 3.953 1 0 JHAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C1=O ZINC000061921193 563210963 /nfs/dbraw/zinc/21/09/63/563210963.db2.gz JOSRXJUPBCUXAC-QTDDQOEGSA-N 0 3 485.506 3.532 3 0 JHAFHN O=C1[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000061921252 563211017 /nfs/dbraw/zinc/21/10/17/563211017.db2.gz KMUUFVKKMSHGCC-VIDGLSEISA-N 0 3 497.570 3.833 3 0 JHAFHN C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012022616 562958452 /nfs/dbraw/zinc/95/84/52/562958452.db2.gz WKJQEXUBNVOJRD-FQEVSTJZSA-N 0 3 452.562 3.889 1 0 JHAFHN CC[C@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012025687 562958552 /nfs/dbraw/zinc/95/85/52/562958552.db2.gz NJHAXDGJFZQSOI-UQBPGWFLSA-N 0 3 469.607 3.809 1 0 JHAFHN CC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)NO)c1 ZINC000013487206 562967718 /nfs/dbraw/zinc/96/77/18/562967718.db2.gz SKVJVOQGYQMJOR-FYJGNVAPSA-N 0 3 486.500 3.783 1 0 JHAFHN CCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000013492565 562969763 /nfs/dbraw/zinc/96/97/63/562969763.db2.gz NVSHNHYCIUAVSA-UHFFFAOYSA-N 0 3 496.059 3.754 1 0 JHAFHN COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC ZINC000013558956 562974551 /nfs/dbraw/zinc/97/45/51/562974551.db2.gz UUKINOITTHKNGO-FQEVSTJZSA-N 0 3 484.593 3.653 1 0 JHAFHN COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(NC(C)=O)cc3)C1)CC2 ZINC000013558947 562974578 /nfs/dbraw/zinc/97/45/78/562974578.db2.gz RNPXFEOVFPCAQH-QFIPXVFZSA-N 0 3 481.593 3.594 1 0 JHAFHN CCNC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601415 562978407 /nfs/dbraw/zinc/97/84/07/562978407.db2.gz NZXDRBDVKHQYDO-INIZCTEOSA-N 0 3 451.267 3.520 1 0 JHAFHN COc1cccc2c1C[C@@]1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2 ZINC000013759920 562989405 /nfs/dbraw/zinc/98/94/05/562989405.db2.gz MQARXTPEJIJVAR-VWLOTQADSA-N 0 3 458.624 3.922 1 0 JHAFHN CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21)C1CCN(C)CC1 ZINC000013974601 563004857 /nfs/dbraw/zinc/00/48/57/563004857.db2.gz SZBYFHQFXXWAMK-FQEVSTJZSA-N 0 3 481.540 3.551 1 0 JHAFHN Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 ZINC000022932188 563018439 /nfs/dbraw/zinc/01/84/39/563018439.db2.gz UAMLCFDVHYRSIQ-UHFFFAOYSA-N 0 3 465.005 3.667 1 0 JHAFHN CN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001256 563054322 /nfs/dbraw/zinc/05/43/22/563054322.db2.gz FOIATOGDCIIDMZ-AREMUKBSSA-N 0 3 453.030 3.799 1 0 JHAFHN CN(C)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028127435 563057018 /nfs/dbraw/zinc/05/70/18/563057018.db2.gz HKOWFTDWDADHOJ-QHCPKHFHSA-N 0 3 453.583 3.778 1 0 JHAFHN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(SC(C)C)o1)C2 ZINC000028260646 563059305 /nfs/dbraw/zinc/05/93/05/563059305.db2.gz PJBFIVQETZNFQL-PICIZLHFSA-N 0 3 481.618 3.967 1 0 JHAFHN CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2)cc(-c2nnnn2C)c1 ZINC000028341646 563060442 /nfs/dbraw/zinc/06/04/42/563060442.db2.gz WBYZXVSMVIWDHL-IBGZPJMESA-N 0 3 483.567 3.794 1 0 JHAFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028366451 563062029 /nfs/dbraw/zinc/06/20/29/563062029.db2.gz UYBMQHXQIGYVDZ-XQWOLFOMSA-N 0 3 473.702 3.893 1 0 JHAFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3cccc(Cl)c3)s2)C1)[C@@H]1CCN(C)C1 ZINC000028461070 563064462 /nfs/dbraw/zinc/06/44/62/563064462.db2.gz JVOYYMOKYAFJGF-MOPGFXCFSA-N 0 3 461.031 3.971 1 0 JHAFHN CNC(=[NH2+])c1cc2[n-]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc2c(C)c1 ZINC000028703717 563075029 /nfs/dbraw/zinc/07/50/29/563075029.db2.gz WGPYWDLNUPWWNN-SFHVURJKSA-N 0 3 450.930 3.570 1 0 JHAFHN CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3ccccn3)CC2)CN1C ZINC000029038646 563090823 /nfs/dbraw/zinc/09/08/23/563090823.db2.gz WMZQFLOCOUHOFA-SFGWALBWSA-N 0 3 461.635 3.594 1 0 JHAFHN O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123679 563094294 /nfs/dbraw/zinc/09/42/94/563094294.db2.gz ZRRJLPIGOHHBJB-UHFFFAOYSA-N 0 3 481.600 3.604 1 0 JHAFHN CN1CCN(CCCNc2c(Br)cccc2Nc2ncnc3ccncc32)CC1 ZINC000029133647 563097543 /nfs/dbraw/zinc/09/75/43/563097543.db2.gz NHFDUEXGKUKCHY-UHFFFAOYSA-N 0 3 456.392 3.580 1 0 JHAFHN CCN(C(C)=O)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000032037774 563109438 /nfs/dbraw/zinc/10/94/38/563109438.db2.gz GYZLSKRUVXZPIG-XMMPIXPASA-N 0 3 471.667 3.814 1 0 JHAFHN CN(C)CCN[C@H](CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040767331 563148428 /nfs/dbraw/zinc/14/84/28/563148428.db2.gz XYADYSRQRSGSFI-GOSISDBHSA-N 0 3 483.478 3.895 1 0 JHAFHN CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 ZINC000043134441 563167942 /nfs/dbraw/zinc/16/79/42/563167942.db2.gz IVWNMEFWLPAEER-GOSISDBHSA-N 0 3 482.564 3.544 1 0 JHAFHN CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC)c1 ZINC000045195159 563177401 /nfs/dbraw/zinc/17/74/01/563177401.db2.gz JYVYRGYQRWRUCU-IZZNHLLZSA-N 0 3 462.590 3.976 1 0 JHAFHN COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1 ZINC000045288544 563184456 /nfs/dbraw/zinc/18/44/56/563184456.db2.gz OHGAQBAXUOYIOB-CJAUYULYSA-N 0 3 476.017 3.679 1 0 JHAFHN O=C(c1ccccc1)n1ccc2cc(CNC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045315071 563187336 /nfs/dbraw/zinc/18/73/36/563187336.db2.gz PVFRBKGUAGZONY-HHHXNRCGSA-N 0 3 487.510 3.877 1 0 JHAFHN OCc1cccc(-c2nc3c(ncn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045335909 563190149 /nfs/dbraw/zinc/19/01/49/563190149.db2.gz NXFHEWHRZWCTEI-UHFFFAOYSA-N 0 3 484.604 3.659 1 0 JHAFHN Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058568561 563207438 /nfs/dbraw/zinc/20/74/38/563207438.db2.gz JGJABGSOYWQCSC-UHFFFAOYSA-N 0 3 455.349 3.838 1 0 in-vitro JHAFHN CCN1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C ZINC000058574718 563207541 /nfs/dbraw/zinc/20/75/41/563207541.db2.gz BDECBFLDUBSENR-XMMPIXPASA-N 0 3 481.572 3.550 1 0 JHAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21)C1CCN(C)CC1 ZINC000003816877 562928950 /nfs/dbraw/zinc/92/89/50/562928950.db2.gz SZBYFHQFXXWAMK-HXUWFJFHSA-N 0 3 481.540 3.551 1 0 JHAFHN Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1 ZINC000003831708 562929528 /nfs/dbraw/zinc/92/95/28/562929528.db2.gz ZPHJYZGQZKAQSF-JYFHCDHNSA-N 0 3 483.701 3.992 1 0 JHAFHN COc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCCN(C)CC2)cc1C ZINC000011911651 562957842 /nfs/dbraw/zinc/95/78/42/562957842.db2.gz JTBMQZKOFNPRJO-QPPBQGQZSA-N 0 3 493.677 3.779 1 0 JHAFHN COc1ccccc1N1CCN(CCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 ZINC000013475431 562966932 /nfs/dbraw/zinc/96/69/32/562966932.db2.gz NSLWMTLARRKSRX-UHFFFAOYSA-N 0 3 472.593 3.583 1 0 JHAFHN COc1ccccc1OCCCN1CCC[C@@H](N2CCc3cc(OC)c(OC)cc3C2=O)C1 ZINC000013558922 562974462 /nfs/dbraw/zinc/97/44/62/562974462.db2.gz GVGPKFPINCFUCI-HXUWFJFHSA-N 0 3 454.567 3.644 1 0 JHAFHN Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1 ZINC000013983241 563005275 /nfs/dbraw/zinc/00/52/75/563005275.db2.gz UEJUKJJOSDYORR-QHCPKHFHSA-N 0 3 487.539 3.515 1 0 JHAFHN O[C@H](CSc1ncnc2[nH]cnc21)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022442963 563016968 /nfs/dbraw/zinc/01/69/68/563016968.db2.gz OXJDZJMHDWKDKV-JTHBVZDNSA-N 0 3 495.052 3.867 1 0 JHAFHN O[C@H](CSc1ncnc2[n-]cnc21)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022442963 563016969 /nfs/dbraw/zinc/01/69/69/563016969.db2.gz OXJDZJMHDWKDKV-JTHBVZDNSA-N 0 3 495.052 3.867 1 0 JHAFHN CN1CCN([C@@H](CN2CCN(C[C@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928101 563018083 /nfs/dbraw/zinc/01/80/83/563018083.db2.gz RKRDSFKNCKUCBZ-SQHAQQRYSA-N 0 3 481.084 3.691 1 0 JHAFHN Cc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1 ZINC000022939225 563019368 /nfs/dbraw/zinc/01/93/68/563019368.db2.gz VDSHMHCGBAYDKN-UHFFFAOYSA-N 0 3 496.619 3.900 1 0 JHAFHN O=C(CNC[C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026496222 563028776 /nfs/dbraw/zinc/02/87/76/563028776.db2.gz IEOQZHNKRYICKA-HXUWFJFHSA-N 0 3 472.630 3.857 1 0 JHAFHN COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=C[C@]2(CCCN[C@H]2c2ccccc2)OC1 ZINC000026651202 563032210 /nfs/dbraw/zinc/03/22/10/563032210.db2.gz FCYKYUUVWQMIMP-UNMCSNQZSA-N 0 3 457.456 3.967 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)CC2 ZINC000027427652 563044021 /nfs/dbraw/zinc/04/40/21/563044021.db2.gz KSJXUAQYPZFHNB-XUZZJYLKSA-N 0 3 454.548 3.582 1 0 JHAFHN CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2 ZINC000027427652 563044024 /nfs/dbraw/zinc/04/40/24/563044024.db2.gz KSJXUAQYPZFHNB-XUZZJYLKSA-N 0 3 454.548 3.582 1 0 JHAFHN O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCCCC3)cc2C1 ZINC000028523594 563066895 /nfs/dbraw/zinc/06/68/95/563066895.db2.gz GXTRXXDEGCQAOO-UMGQFAAUSA-N 0 3 483.600 3.762 1 0 JHAFHN CCc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1 ZINC000028818536 563080177 /nfs/dbraw/zinc/08/01/77/563080177.db2.gz BLUDMPDQCGSGAE-PMACEKPBSA-N 0 3 465.623 3.690 1 0 JHAFHN O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1 ZINC000029123272 563094178 /nfs/dbraw/zinc/09/41/78/563094178.db2.gz UEUHPCFZDBSFPD-UHFFFAOYSA-N 0 3 499.590 3.743 1 0 JHAFHN Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c(C)c1 ZINC000029123567 563094256 /nfs/dbraw/zinc/09/42/56/563094256.db2.gz SDXSOOAJEHVFAG-UHFFFAOYSA-N 0 3 495.627 3.831 1 0 JHAFHN O=C(Cc1ccc(F)cc1)NC1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000038147806 563131907 /nfs/dbraw/zinc/13/19/07/563131907.db2.gz YQOKDKXYGHIVEJ-VWLOTQADSA-N 0 3 451.586 3.997 1 0 JHAFHN CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCCC1=O ZINC000038749818 563135360 /nfs/dbraw/zinc/13/53/60/563135360.db2.gz XFNDMVROQNGSOY-SANMLTNESA-N 0 3 497.586 3.998 1 0 JHAFHN COCCN(C)CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000040919096 563156543 /nfs/dbraw/zinc/15/65/43/563156543.db2.gz OZAUAYUJPFGACV-UHFFFAOYSA-N 0 3 476.936 3.835 1 0 JHAFHN CN1CCN(c2ccc3nc(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1 ZINC000040957167 563161072 /nfs/dbraw/zinc/16/10/72/563161072.db2.gz ONIQLXFRKQNCJV-UHFFFAOYSA-N 0 3 493.571 3.658 1 0 JHAFHN CC(C)[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+](C)C ZINC000045167012 563172900 /nfs/dbraw/zinc/17/29/00/563172900.db2.gz IHVMZZYBVXACCU-FQEVSTJZSA-N 0 3 452.382 3.798 1 0 JHAFHN COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCCO5)CC3)c2c1 ZINC000045192591 563176377 /nfs/dbraw/zinc/17/63/77/563176377.db2.gz KRLYMRVMMYXEOH-QHCPKHFHSA-N 0 3 485.531 3.580 1 0 JHAFHN O=C1CN(Cc2ccc(CNCc3ccccn3)cc2)CCc2cccc(n2)CCCCCN1 ZINC000045299104 563185315 /nfs/dbraw/zinc/18/53/15/563185315.db2.gz CAFIBGSSWCFAHQ-UHFFFAOYSA-N 0 3 457.622 3.654 1 0 JHAFHN N[C@@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302120 563186181 /nfs/dbraw/zinc/18/61/81/563186181.db2.gz LGYKKWYHANSBMK-QFIPXVFZSA-N 0 3 481.556 3.935 1 0 JHAFHN O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCC(N2CCC2)CC1 ZINC000045338435 563190775 /nfs/dbraw/zinc/19/07/75/563190775.db2.gz WIUDIZPAQFOMCD-UHFFFAOYSA-N 0 3 477.367 3.975 1 0 JHAFHN O=C(NCc1ccccc1)c1cnc(NCCN2CCCCC2)nc1NCCc1ccccc1 ZINC000045368846 563193521 /nfs/dbraw/zinc/19/35/21/563193521.db2.gz JGUDGSJLQRUJJM-UHFFFAOYSA-N 0 3 458.610 3.959 1 0 JHAFHN CCOCCn1nc(CC)c2nc(NC3CCN(CC)CC3)nc(Nc3cc(C)ccn3)c21 ZINC000049069742 563201079 /nfs/dbraw/zinc/20/10/79/563201079.db2.gz WYOKLIUTLXIBLC-UHFFFAOYSA-N 0 3 452.607 3.768 1 0 JHAFHN FC(F)Oc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 ZINC000058584073 563207991 /nfs/dbraw/zinc/20/79/91/563207991.db2.gz DTWGUIFZDLYNPR-QHCPKHFHSA-N 0 3 468.552 3.972 1 0 JHAFHN CC(C)Cn1c2ccccc2n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1=O ZINC000058592499 563208264 /nfs/dbraw/zinc/20/82/64/563208264.db2.gz HFUSFQGTWBGKDU-UHFFFAOYSA-N 0 3 475.637 3.930 1 0 JHAFHN O=c1oc2ccccc2n1C1CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000001902849 562924043 /nfs/dbraw/zinc/92/40/43/562924043.db2.gz CAQYVHKVLYTXRT-UHFFFAOYSA-N 0 3 489.981 3.510 1 0 JHAFHN CCN(CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471165 562965439 /nfs/dbraw/zinc/96/54/39/562965439.db2.gz QCQVGWLAWRECNZ-VWLOTQADSA-N 0 3 485.506 3.882 1 0 JHAFHN COc1cc2ccn([C@@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558910 562974496 /nfs/dbraw/zinc/97/44/96/562974496.db2.gz IIYXXSYZNDBPEY-LJQANCHMSA-N 0 3 466.534 3.853 1 0 JHAFHN COc1cccc(OC)c1N1CCN(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813733 562996097 /nfs/dbraw/zinc/99/60/97/562996097.db2.gz GDFJXSNFSJUFOA-NRFANRHFSA-N 0 3 481.593 3.888 1 0 JHAFHN O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 ZINC000013832118 562999509 /nfs/dbraw/zinc/99/95/09/562999509.db2.gz WYEAQHLYRCMOEH-NRFANRHFSA-N 0 3 474.432 3.914 1 0 JHAFHN COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1F ZINC000028135304 563057600 /nfs/dbraw/zinc/05/76/00/563057600.db2.gz UHWFKVBMPMUNLY-SFTDATJTSA-N 0 3 473.504 3.507 1 0 JHAFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028361821 563061810 /nfs/dbraw/zinc/06/18/10/563061810.db2.gz HYXZKJBWXBYYHE-UVAGCALHSA-N 0 3 459.675 3.505 1 0 JHAFHN Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(C)c1 ZINC000028818538 563080145 /nfs/dbraw/zinc/08/01/45/563080145.db2.gz OMEDVXFUGHHYLD-OALUTQOASA-N 0 3 465.623 3.745 1 0 JHAFHN Cc1cccc(C)c1NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 ZINC000029471032 563104658 /nfs/dbraw/zinc/10/46/58/563104658.db2.gz RIWWWEKPGGYYMD-JOCHJYFZSA-N 0 3 464.562 3.729 1 0 JHAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1 ZINC000034313463 563113144 /nfs/dbraw/zinc/11/31/44/563113144.db2.gz LPIODVFRQMCPON-XZOQPEGZSA-N 0 3 493.570 3.734 1 0 JHAFHN COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386528 563128944 /nfs/dbraw/zinc/12/89/44/563128944.db2.gz JXTJDRNMKCWBDP-HULNYRCFSA-N 0 3 452.938 3.690 3 0 JHAFHN CCN(CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1 ZINC000040406788 563140202 /nfs/dbraw/zinc/14/02/02/563140202.db2.gz CORQVLMRMXMKCJ-UHFFFAOYSA-N 0 3 490.656 3.963 1 0 JHAFHN CSc1ccc(CN[C@@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040428800 563143129 /nfs/dbraw/zinc/14/31/29/563143129.db2.gz WBPSLXPFDYXHRH-NHCUHLMSSA-N 0 3 494.583 3.957 1 0 JHAFHN O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1 ZINC000040863296 563150481 /nfs/dbraw/zinc/15/04/81/563150481.db2.gz FVTIZFQEARZLMQ-UHFFFAOYSA-N 0 3 465.573 3.553 1 0 in-vitro JHAFHN COC(=O)C(/C(=C\c1ccccc1)C(=O)NC1CCN(C)CC1)=C(/C)c1cc(OC)cc(OC)c1 ZINC000040913440 563154919 /nfs/dbraw/zinc/15/49/19/563154919.db2.gz YGDVYPZDTUDJGR-ZYMOVUKLSA-N 0 3 478.589 3.944 1 0 JHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5c(cc(F)cc5F)[nH]4)CC3)c2c1 ZINC000045192600 563176355 /nfs/dbraw/zinc/17/63/55/563176355.db2.gz ZOWDHUIGGCSIIY-VWLOTQADSA-N 0 3 480.515 3.931 1 0 JHAFHN OCc1cccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045388029 563194705 /nfs/dbraw/zinc/19/47/05/563194705.db2.gz ADGMDJYORUZUNO-UHFFFAOYSA-N 0 3 484.604 3.659 1 0 JHAFHN CN(CCCCOc1cccc(Br)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013668 563197083 /nfs/dbraw/zinc/19/70/83/563197083.db2.gz DYBGUUNVWVQPKR-QFIPXVFZSA-N 0 3 495.368 3.998 1 0 JHAFHN Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058574977 563207626 /nfs/dbraw/zinc/20/76/26/563207626.db2.gz LODNLIGCRDVPHF-UHFFFAOYSA-N 0 3 455.349 3.838 1 0 JHAFHN FC(F)Oc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058576224 563207724 /nfs/dbraw/zinc/20/77/24/563207724.db2.gz RPLYDYPWEMEQSL-HSZRJFAPSA-N 0 3 468.552 3.972 1 0 JHAFHN Cn1cc(CN2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)c2ccccc21 ZINC000058591779 563208155 /nfs/dbraw/zinc/20/81/55/563208155.db2.gz QHYJAUHAISGIPX-UHFFFAOYSA-N 0 3 471.605 3.897 1 0 JHAFHN Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CNCCN(C)C)c2)c1 ZINC000059813900 563209259 /nfs/dbraw/zinc/20/92/59/563209259.db2.gz KCPYJZNKRIMUGS-UHFFFAOYSA-N 0 3 492.649 3.728 1 0 JHAFHN CC(C)CCN1CCC[C@]2(N[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000061921250 563210977 /nfs/dbraw/zinc/21/09/77/563210977.db2.gz IPTQJNOXKHECEI-CBUXHAPBSA-N 0 3 459.590 3.540 3 0 JHAFHN