smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(CNC(=O)NC[C@@H](C)C(=O)OC(C)C)cc2F)CC1 ZINC000745808420 1078655613 /nfs/dbraw/zinc/65/56/13/1078655613.db2.gz LIBUMTXNFAIAMQ-MRXNPFEDSA-N 0 1 408.518 2.355 20 10 HECDMN C[C@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CCN1c1nccn2cnnc12 ZINC000770279878 1078805095 /nfs/dbraw/zinc/80/50/95/1078805095.db2.gz IDDHILNBIICOBQ-LBPRGKRZSA-N 0 1 403.284 2.303 20 10 HECDMN Fc1cc(CNCc2cnc3cnccn23)ccc1N1CCN(c2ncccn2)CC1 ZINC000746465862 1079025591 /nfs/dbraw/zinc/02/55/91/1079025591.db2.gz HEWQZJLPPLULEQ-UHFFFAOYSA-N 0 1 418.480 2.275 20 10 HECDMN CN(C)c1ccc(CNC(=O)CN2CCC3(C[C@H]3C(=O)N3CCCCC3)CC2)cc1 ZINC000771466331 1079363176 /nfs/dbraw/zinc/36/31/76/1079363176.db2.gz AKXFERHIHVSZKN-NRFANRHFSA-N 0 1 412.578 2.483 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)N3CCC([C@@H](C)O)CC3)CC2)cc1 ZINC000738969745 1076028124 /nfs/dbraw/zinc/02/81/24/1076028124.db2.gz LZJHMODPSGWFQG-GOSISDBHSA-N 0 1 404.555 2.010 20 10 HECDMN CCN(CC)c1ccc(CNCCS(=O)(=O)NC[C@@H]2CCCCO2)cc1F ZINC000740005443 1076091752 /nfs/dbraw/zinc/09/17/52/1076091752.db2.gz CJQLIQFKGHFAMQ-KRWDZBQOSA-N 0 1 401.548 2.250 20 10 HECDMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCC(C(N)=O)CC3)c2)c1 ZINC000740609029 1076207096 /nfs/dbraw/zinc/20/70/96/1076207096.db2.gz AIFLUGKJRYOUTC-UHFFFAOYSA-N 0 1 419.503 2.206 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)NC[C@H](O)c3ccc(C)o3)cc2F)CC1 ZINC000741413609 1076514847 /nfs/dbraw/zinc/51/48/47/1076514847.db2.gz OUXAQJCEFRGJON-IBGZPJMESA-N 0 1 404.486 2.402 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@H+]2CCCC[C@H]2C2OCCO2)c1 ZINC000742149578 1076766161 /nfs/dbraw/zinc/76/61/61/1076766161.db2.gz KEBIXDPNYVTFLJ-FQEVSTJZSA-N 0 1 404.507 2.154 20 10 HECDMN COc1ccc(O)c([C@H](C)NC(=O)c2cc(NS(C)(=O)=O)c(OC)c(OC)c2)c1 ZINC000743335863 1077029868 /nfs/dbraw/zinc/02/98/68/1077029868.db2.gz COOXOISXPYCYQJ-NSHDSACASA-N 0 1 424.475 2.281 20 10 HECDMN CCN(CC(=O)N1CCC2(CC1)OCCO2)Cc1cc(Br)ccc1O ZINC000744426636 1077389974 /nfs/dbraw/zinc/38/99/74/1077389974.db2.gz SESAONOAJYGJNR-UHFFFAOYSA-N 0 1 413.312 2.342 20 10 HECDMN O=C(COC(=O)c1cccc2[nH]ncc21)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000785593734 1080066788 /nfs/dbraw/zinc/06/67/88/1080066788.db2.gz YVACJDPZFFZIGN-UHFFFAOYSA-N 0 1 412.421 2.012 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@@H+]2CCC[C@H]3CN(C)CC[C@H]32)c1 ZINC000768498812 1080594179 /nfs/dbraw/zinc/59/41/79/1080594179.db2.gz JBECZRGVBAUHML-PGRDOPGGSA-N 0 1 401.551 2.343 20 10 HECDMN CCC(=O)N1CSC[C@@H]1C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000768914624 1080853836 /nfs/dbraw/zinc/85/38/36/1080853836.db2.gz FSCDBQVRVDAGTL-JKSUJKDBSA-N 0 1 411.955 2.438 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NCCc3cscn3)CC2)cc1 ZINC000769017706 1080899355 /nfs/dbraw/zinc/89/93/55/1080899355.db2.gz STVZGAIZJLVMOW-UHFFFAOYSA-N 0 1 403.552 2.206 20 10 HECDMN CCOC(=O)[C@@H]1CCCN(C(=O)C[N@@H+](C)Cc2cccc(Br)c2[O-])C1 ZINC000769304683 1081037261 /nfs/dbraw/zinc/03/72/61/1081037261.db2.gz BGHRLINYVSWBJS-CQSZACIVSA-N 0 1 413.312 2.388 20 10 HECDMN COc1ccc(N2CCN(C[C@@H](O)COc3ccc(-c4ncn(C)n4)cc3)CC2)cc1 ZINC000787251119 1081072443 /nfs/dbraw/zinc/07/24/43/1081072443.db2.gz DMZPWKIJEOFYQD-HXUWFJFHSA-N 0 1 423.517 2.053 20 10 HECDMN CC[NH+]1CCN(c2cccc([N-]S(=O)(=O)c3cccc(C(=O)OC)c3)c2)CC1 ZINC000769846615 1078605305 /nfs/dbraw/zinc/60/53/05/1078605305.db2.gz AHUMODOEMMBADV-UHFFFAOYSA-N 0 1 403.504 2.416 20 10 HECDMN CC[NH+]1CCN(c2cccc([N-]S(=O)(=O)c3ccc(CC(=O)OC)cc3)c2)CC1 ZINC000769846703 1078606233 /nfs/dbraw/zinc/60/62/33/1078606233.db2.gz COESYWVKFNUCAZ-UHFFFAOYSA-N 0 1 417.531 2.345 20 10 HECDMN CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)[C@@H]1CCC[N@@H+](C)C1 ZINC000769914373 1078632358 /nfs/dbraw/zinc/63/23/58/1078632358.db2.gz YAZBIPGRWWAIHP-CQSZACIVSA-N 0 1 409.533 2.421 20 10 HECDMN CNC(=O)CCOC1CCN(Cc2cc(Br)cc(OC)c2O)CC1 ZINC000770287308 1078808935 /nfs/dbraw/zinc/80/89/35/1078808935.db2.gz XDSALNUJQRZFPX-UHFFFAOYSA-N 0 1 401.301 2.280 20 10 HECDMN COC(COCCNC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)OC ZINC000770769434 1078987602 /nfs/dbraw/zinc/98/76/02/1078987602.db2.gz XYBDKCSQAXOFQO-UHFFFAOYSA-N 0 1 403.523 2.160 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN3CCN(C)[C@H](C)[C@H]3C)cc2F)C[C@H](C)O1 ZINC000771457714 1079332373 /nfs/dbraw/zinc/33/23/73/1079332373.db2.gz ASUJHSUQBOUGNM-XMTFNYHQSA-N 0 1 406.546 2.080 20 10 HECDMN CCC[C@@H]1CN(C(=O)NCc2ccc(N3CCOCC3)cc2)CCN1CCOC ZINC000766775026 1079356916 /nfs/dbraw/zinc/35/69/16/1079356916.db2.gz GAAKKOMJHGIQIB-OAQYLSRUSA-N 0 1 404.555 2.166 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@H+]2CCC[C@H](C3OCCO3)C2)c1 ZINC000738148934 1075968872 /nfs/dbraw/zinc/96/88/72/1075968872.db2.gz RMACPBAGHDPENK-KRWDZBQOSA-N 0 1 404.507 2.012 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@@H](O)c3ccsc3)CC2)cc1 ZINC000740466965 1076183523 /nfs/dbraw/zinc/18/35/23/1076183523.db2.gz LTDGXFZKWXOQFL-HXUWFJFHSA-N 0 1 418.563 2.302 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN(CCCCO)C3CC3)cc2F)C[C@@H](C)O1 ZINC000741250136 1076420093 /nfs/dbraw/zinc/42/00/93/1076420093.db2.gz INFRYKLSGMEMTE-IAGOWNOFSA-N 0 1 407.530 2.292 20 10 HECDMN COC(=O)[C@H]1CCC[C@H](C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000742241672 1076804346 /nfs/dbraw/zinc/80/43/46/1076804346.db2.gz TVFSPSZNBAMESZ-OALUTQOASA-N 0 1 417.550 2.303 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@@](C)(O)c3ccco3)CC2)cc1 ZINC000745349464 1077811596 /nfs/dbraw/zinc/81/15/96/1077811596.db2.gz IHLHFJBNQKCZCA-JOCHJYFZSA-N 0 1 416.522 2.007 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NCC(C)(C)C[C@H](C)O)CC2)cc1 ZINC000745352098 1077811717 /nfs/dbraw/zinc/81/17/17/1077811717.db2.gz VLSWDZGQYJFULI-SFHVURJKSA-N 0 1 406.571 2.304 20 10 HECDMN C[C@H]1CN(c2ccc(CNC(=O)CN3CCN(C)CC3(C)C)cc2F)C[C@H](C)O1 ZINC000766999843 1079599731 /nfs/dbraw/zinc/59/97/31/1079599731.db2.gz XWSSAELPYLUMMC-IRXDYDNUSA-N 0 1 406.546 2.082 20 10 HECDMN COCCN1CCC[C@H]1CNC(=O)C(=O)N(Cc1ccccc1O)C1CCCCC1 ZINC000804352018 1079795316 /nfs/dbraw/zinc/79/53/16/1079795316.db2.gz NAFOAWJHGZYKJC-FQEVSTJZSA-N 0 1 417.550 2.281 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)N[C@@H]3CCC[C@H](C)C3)CC2)cc1 ZINC000785526655 1080037820 /nfs/dbraw/zinc/03/78/20/1080037820.db2.gz GJAUDISZIRYMMR-RBUKOAKNSA-N 0 1 416.566 2.018 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)N3CCCC4(C3)OCCO4)cc2F)CC1 ZINC000768067769 1080303217 /nfs/dbraw/zinc/30/32/17/1080303217.db2.gz HZEHRDRGOJGJLO-UHFFFAOYSA-N 0 1 406.502 2.016 20 10 HECDMN CN(C)S(=O)(=O)c1ccc(O)c(C(=O)NCCCSc2nccs2)c1 ZINC000768126557 1080360078 /nfs/dbraw/zinc/36/00/78/1080360078.db2.gz UMBNBCFRYSZNQJ-UHFFFAOYSA-N 0 1 401.535 2.011 20 10 HECDMN COc1ccc(N2CCN(CCNc3nc4ccccc4c(NCCO)n3)CC2)cc1 ZINC000742928467 1080383959 /nfs/dbraw/zinc/38/39/59/1080383959.db2.gz SEWKELLEBCIMOT-UHFFFAOYSA-N 0 1 422.533 2.277 20 10 HECDMN O=C(Cc1cccc(F)c1)N1CCCN(Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768462738 1080583874 /nfs/dbraw/zinc/58/38/74/1080583874.db2.gz CPJGBOBDXBLZQN-FQEVSTJZSA-N 0 1 400.450 2.234 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)C(=O)NCc3cccc(C)c3)cc2F)CC1 ZINC000787026886 1080955151 /nfs/dbraw/zinc/95/51/51/1080955151.db2.gz JPJHSGQUIZHDKM-UHFFFAOYSA-N 0 1 412.509 2.209 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)N3CCOC4(CCOCC4)C3)cc2F)CC1 ZINC000769104268 1080962268 /nfs/dbraw/zinc/96/22/68/1080962268.db2.gz YODQIVXXQAQYFV-UHFFFAOYSA-N 0 1 420.529 2.059 20 10 HECDMN CCOc1ccc(CN2CCN(CCNC(=O)c3ccccc3F)CC2)c(O)c1 ZINC000769342381 1081049463 /nfs/dbraw/zinc/04/94/63/1081049463.db2.gz LWRCWHGBEXKQRH-UHFFFAOYSA-N 0 1 401.482 2.478 20 10 HECDMN CC(C)[C@@H](OC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2)C(=O)NC(N)=O ZINC000769663234 1078501666 /nfs/dbraw/zinc/50/16/66/1078501666.db2.gz NBVCVRFXVYTBGX-HXUWFJFHSA-N 0 1 414.506 2.171 20 10 HECDMN CCOCCNC(=O)COC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000769662763 1078502290 /nfs/dbraw/zinc/50/22/90/1078502290.db2.gz IACAGYGHPCRBNO-UHFFFAOYSA-N 0 1 401.507 2.104 20 10 HECDMN COCCCNC(=O)COC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000769662977 1078502512 /nfs/dbraw/zinc/50/25/12/1078502512.db2.gz ITHYGCKUWPKQQA-UHFFFAOYSA-N 0 1 401.507 2.104 20 10 HECDMN CC[C@]1(C)NC(=O)N(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)C1=O ZINC000769855732 1078579694 /nfs/dbraw/zinc/57/96/94/1078579694.db2.gz RPXNNXYBVCUMHH-QFIPXVFZSA-N 0 1 411.506 2.160 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN3CCC34CCOCC4)cc2F)C[C@@H](C)O1 ZINC000769893556 1078646539 /nfs/dbraw/zinc/64/65/39/1078646539.db2.gz PXISEAGLXDWJCO-IAGOWNOFSA-N 0 1 405.514 2.310 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN3CCC34CCOCC4)cc2F)C[C@H](C)O1 ZINC000769893554 1078646616 /nfs/dbraw/zinc/64/66/16/1078646616.db2.gz PXISEAGLXDWJCO-CALCHBBNSA-N 0 1 405.514 2.310 20 10 HECDMN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(Cc2ccccc2O)CC1 ZINC000770511083 1078871797 /nfs/dbraw/zinc/87/17/97/1078871797.db2.gz ZBHYWSKEVUPPSK-UHFFFAOYSA-N 0 1 404.488 2.060 20 10 HECDMN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000745826785 1078933980 /nfs/dbraw/zinc/93/39/80/1078933980.db2.gz DKGARGLYDORHDV-NRFANRHFSA-N 0 1 417.598 2.079 20 10 HECDMN Cc1cc(O)cc(=O)n1CC(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000771064077 1079122710 /nfs/dbraw/zinc/12/27/10/1079122710.db2.gz HISLBBBABYUOAC-INIZCTEOSA-N 0 1 405.882 2.002 20 10 HECDMN CCCN(CC(=O)OC(C)(C)C)C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001169092588 1079140162 /nfs/dbraw/zinc/14/01/62/1079140162.db2.gz VIKBOGTYCVXOSK-FQEVSTJZSA-N 0 1 421.582 2.232 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NCC3(CO)CCCC3)CC2)cc1 ZINC000771294233 1079268834 /nfs/dbraw/zinc/26/88/34/1079268834.db2.gz CPNIKOGWJICSKT-UHFFFAOYSA-N 0 1 404.555 2.059 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@@H+]2CCC[C@H]2CN2CCCC2)c1 ZINC000738106131 1075963922 /nfs/dbraw/zinc/96/39/22/1075963922.db2.gz VGSHVOHDQOTVEB-QFIPXVFZSA-N 0 1 401.551 2.487 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@H+]2CCC[C@H]2CN2CCCC2)c1 ZINC000738106131 1075963925 /nfs/dbraw/zinc/96/39/25/1075963925.db2.gz VGSHVOHDQOTVEB-QFIPXVFZSA-N 0 1 401.551 2.487 20 10 HECDMN CCN(CC)c1ccc(CNCCS(=O)(=O)NC[C@H]2CCCCO2)cc1F ZINC000740005444 1076091723 /nfs/dbraw/zinc/09/17/23/1076091723.db2.gz CJQLIQFKGHFAMQ-QGZVFWFLSA-N 0 1 401.548 2.250 20 10 HECDMN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)cc1 ZINC000742027305 1076723283 /nfs/dbraw/zinc/72/32/83/1076723283.db2.gz QTCVUDWLCZHVRZ-UHFFFAOYSA-N 0 1 410.452 2.184 20 10 HECDMN COc1cc(C(=O)NCc2ccc(N(C)C)cc2)cc(NS(C)(=O)=O)c1OC ZINC000742487406 1076846945 /nfs/dbraw/zinc/84/69/45/1076846945.db2.gz GCGIXBBRZKHWJH-UHFFFAOYSA-N 0 1 407.492 2.071 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)N3CCC4(C3)CCOCC4)CC2)cc1 ZINC000745352212 1077808497 /nfs/dbraw/zinc/80/84/97/1077808497.db2.gz XLPQTWVKWWMEGE-UHFFFAOYSA-N 0 1 416.566 2.419 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@H]3CCC[C@@H](O)C3)CC2)cc1 ZINC000745348029 1077810953 /nfs/dbraw/zinc/81/09/53/1077810953.db2.gz AQMWYKINHATLHG-AZUAARDMSA-N 0 1 404.555 2.058 20 10 HECDMN CCOc1ccc(O)c(CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 ZINC000768214545 1080417880 /nfs/dbraw/zinc/41/78/80/1080417880.db2.gz DWTQKJDOJRHKPA-UHFFFAOYSA-N 0 1 400.504 2.178 20 10 HECDMN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cncc(Cl)c2)cc1OC ZINC000768266600 1080450023 /nfs/dbraw/zinc/45/00/23/1080450023.db2.gz WDUKEPRUHAEMPI-UHFFFAOYSA-N 0 1 405.885 2.306 20 10 HECDMN COc1ccc(N2CCN(CCNC(=O)c3c(C)n[nH]c3C(F)(F)F)CC2)cc1 ZINC000746593469 1080725806 /nfs/dbraw/zinc/72/58/06/1080725806.db2.gz OWCNBOHQRQLDPC-UHFFFAOYSA-N 0 1 411.428 2.298 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)N3CC[C@@H](C(=O)OC)[C@H]3C)cc2F)CC1 ZINC000786754424 1080795289 /nfs/dbraw/zinc/79/52/89/1080795289.db2.gz UJOURMDNNXTUGB-NVXWUHKLSA-N 0 1 406.502 2.061 20 10 HECDMN O=C(CNC(=O)Cc1ccccc1)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000768912611 1080851417 /nfs/dbraw/zinc/85/14/17/1080851417.db2.gz PTNLUCGIKDZHES-IBGZPJMESA-N 0 1 415.921 2.485 20 10 HECDMN Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000768914139 1080854388 /nfs/dbraw/zinc/85/43/88/1080854388.db2.gz CPXPBTUVCLWWMI-HNNXBMFYSA-N 0 1 407.858 2.240 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)C(=O)NCc3ccc(C)s3)cc2F)CC1 ZINC000787017776 1080974269 /nfs/dbraw/zinc/97/42/69/1080974269.db2.gz SDDPHMJELDQNOV-UHFFFAOYSA-N 0 1 418.538 2.270 20 10 HECDMN CCCN(Cc1ccccc1O)C(=O)C(=O)NC1CCN(Cc2ccccn2)CC1 ZINC000787144483 1081027661 /nfs/dbraw/zinc/02/76/61/1081027661.db2.gz RLENHDNKGHHDOK-UHFFFAOYSA-N 0 1 410.518 2.307 20 10 HECDMN CC(=O)c1cc(CN2CCOCC2)c([O-])c(C[N@H+]2CCCN(CC(F)F)CC2)c1 ZINC000766372661 1078939419 /nfs/dbraw/zinc/93/94/19/1078939419.db2.gz ZWTOQTYAQNHIKE-UHFFFAOYSA-N 0 1 411.493 2.200 20 10 HECDMN Cc1ccc2[nH]cc(C(=O)NCc3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)c(=O)c2c1 ZINC000804276506 1079002866 /nfs/dbraw/zinc/00/28/66/1079002866.db2.gz AESYDUSVJMHDCH-QGZVFWFLSA-N 0 1 418.497 2.468 20 10 HECDMN CNC(=O)c1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cn1 ZINC000771059413 1079119649 /nfs/dbraw/zinc/11/96/49/1079119649.db2.gz QVXQNXSBCFSEMO-INIZCTEOSA-N 0 1 402.882 2.195 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)N3CCO[C@H](COC(C)C)C3)cc2F)CC1 ZINC000771319406 1079285075 /nfs/dbraw/zinc/28/50/75/1079285075.db2.gz IWZPJEOCLYNFLR-IBGZPJMESA-N 0 1 422.545 2.303 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN3CCN(C)[C@H](C)[C@H]3C)cc2F)C[C@@H](C)O1 ZINC000771457710 1079332257 /nfs/dbraw/zinc/33/22/57/1079332257.db2.gz ASUJHSUQBOUGNM-BRSBDYLESA-N 0 1 406.546 2.080 20 10 HECDMN CCC[C@H]1CN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCN1CCOC ZINC000766764507 1079353108 /nfs/dbraw/zinc/35/31/08/1079353108.db2.gz NVFCUBCVENFHNG-IBGZPJMESA-N 0 1 422.545 2.305 20 10 HECDMN COCCCNC(=O)[C@H](C)N1CCN(Cc2c(O)ccc3ccc(OC)cc32)CC1 ZINC000738169232 1075972384 /nfs/dbraw/zinc/97/23/84/1075972384.db2.gz GFOLJJZLYKHZPJ-KRWDZBQOSA-N 0 1 415.534 2.213 20 10 HECDMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(N2CCC(C(N)=O)CC2)c1 ZINC000739766465 1076081174 /nfs/dbraw/zinc/08/11/74/1076081174.db2.gz RDOBHRFKUXTCCM-UHFFFAOYSA-N 0 1 416.503 2.012 20 10 HECDMN CCN1C[C@H](C)N(C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)C[C@H]1C ZINC000766250385 1076151178 /nfs/dbraw/zinc/15/11/78/1076151178.db2.gz LCMOJYGIYWONEM-ZIFCJYIRSA-N 0 1 401.555 2.012 20 10 HECDMN CN1CCN(c2ccc(CNC(=O)NCc3ccc(N4CC=CC4)cc3)cn2)CC1 ZINC000740904584 1076297491 /nfs/dbraw/zinc/29/74/91/1076297491.db2.gz ILXGITSQNINGQC-UHFFFAOYSA-N 0 1 406.534 2.209 20 10 HECDMN CCc1cc(CNC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)on1 ZINC000741275775 1076440862 /nfs/dbraw/zinc/44/08/62/1076440862.db2.gz QVYANNKFCWPJDP-UHFFFAOYSA-N 0 1 401.511 2.257 20 10 HECDMN CCn1nc(C)c(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c1C ZINC000741649214 1076569778 /nfs/dbraw/zinc/56/97/78/1076569778.db2.gz PKDALBBGLDWGGT-UHFFFAOYSA-N 0 1 406.917 2.346 20 10 HECDMN COCCN1CCC[C@@H]1CNC(=O)C(=O)N(Cc1ccccc1O)C1CCCCC1 ZINC000804352019 1079795145 /nfs/dbraw/zinc/79/51/45/1079795145.db2.gz NAFOAWJHGZYKJC-HXUWFJFHSA-N 0 1 417.550 2.281 20 10 HECDMN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1O ZINC000767873824 1080213089 /nfs/dbraw/zinc/21/30/89/1080213089.db2.gz DSQXCIZVUHFKHU-UHFFFAOYSA-N 0 1 405.520 2.371 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)c3ncn(-c4ccccc4)n3)cc2F)CC1 ZINC000768390768 1080539198 /nfs/dbraw/zinc/53/91/98/1080539198.db2.gz IWOOVOSNHHWHLI-UHFFFAOYSA-N 0 1 408.481 2.478 20 10 HECDMN Cc1n[nH]c(C(C)C)c1C(=O)OCC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000786341290 1080552099 /nfs/dbraw/zinc/55/20/99/1080552099.db2.gz DIMIESITERLSRS-UHFFFAOYSA-N 0 1 418.469 2.290 20 10 HECDMN COc1cc(CN(C)CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(O)cc1C ZINC000768441610 1080562392 /nfs/dbraw/zinc/56/23/92/1080562392.db2.gz DXYDLVSFRIPEQO-UHFFFAOYSA-N 0 1 407.511 2.220 20 10 HECDMN C[C@@H]1CN(c2ccc(CNC(=O)CN3C[C@H](C)N(C)C[C@@H]3C)cc2F)C[C@@H](C)O1 ZINC000768769258 1080754148 /nfs/dbraw/zinc/75/41/48/1080754148.db2.gz FWEYXHITBMUPRI-WNRNVDISSA-N 0 1 406.546 2.080 20 10 HECDMN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2csc([N+](=O)[O-])c2)cc1Cl ZINC000768866435 1080823589 /nfs/dbraw/zinc/82/35/89/1080823589.db2.gz QYKHGICXBJRIBR-UHFFFAOYSA-N 0 1 411.870 2.482 20 10 HECDMN O=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000768913768 1080853809 /nfs/dbraw/zinc/85/38/09/1080853809.db2.gz AOGGRIJUPGLADA-OAHLLOKOSA-N 0 1 407.858 2.321 20 10 HECDMN CCOC(=O)[C@H]1CCCN(C(=O)C[N@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000769302043 1081034937 /nfs/dbraw/zinc/03/49/37/1081034937.db2.gz LPTQSQVJVQQFLT-LBPRGKRZSA-N 0 1 413.858 2.187 20 10 HECDMN CCOC(=O)[C@H]1CCCN(C(=O)C[N@@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000769302043 1081034943 /nfs/dbraw/zinc/03/49/43/1081034943.db2.gz LPTQSQVJVQQFLT-LBPRGKRZSA-N 0 1 413.858 2.187 20 10 HECDMN CCOC(=O)c1cnn2c1[nH]c(CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1)cc2=O ZINC000745986947 1078720220 /nfs/dbraw/zinc/72/02/20/1078720220.db2.gz UNXWEOVMMOCSPZ-AWEZNQCLSA-N 0 1 419.482 2.053 20 10 HECDMN Cc1ccc(NC(=O)[C@@H]2CCCN(CC(=O)NCc3ccc(N(C)C)cc3)C2)nc1 ZINC000746457030 1078996658 /nfs/dbraw/zinc/99/66/58/1078996658.db2.gz ICIQBVOFIQPQOY-LJQANCHMSA-N 0 1 409.534 2.423 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(-c4nc[nH]n4)cc3)CC2)cc1 ZINC000771105443 1079154589 /nfs/dbraw/zinc/15/45/89/1079154589.db2.gz UWEHOUYRTUDTPJ-UHFFFAOYSA-N 0 1 420.517 2.422 20 10 HECDMN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccc(-c4nnc[nH]4)cc3)cc2)C1 ZINC000771232487 1079219239 /nfs/dbraw/zinc/21/92/39/1079219239.db2.gz CSJDCBTXNPGUBF-SFHVURJKSA-N 0 1 404.474 2.103 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)c3ccnc(-n4cccn4)c3)CC2)cc1 ZINC000739495173 1076063194 /nfs/dbraw/zinc/06/31/94/1076063194.db2.gz UBUYZOHMNSIOBH-UHFFFAOYSA-N 0 1 420.517 2.218 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)NC[C@@H](O)c3ccc(C)o3)cc2F)CC1 ZINC000741413610 1076514835 /nfs/dbraw/zinc/51/48/35/1076514835.db2.gz OUXAQJCEFRGJON-LJQANCHMSA-N 0 1 404.486 2.402 20 10 HECDMN Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000743716648 1077095852 /nfs/dbraw/zinc/09/58/52/1077095852.db2.gz VPDYZTMKKKEFLQ-UHFFFAOYSA-N 0 1 405.458 2.391 20 10 HECDMN CC(C)Cn1c(N)c(C(=O)CN(Cc2ccc(N(C)C)cc2)C(C)C)c(=O)[nH]c1=O ZINC000771790312 1079508540 /nfs/dbraw/zinc/50/85/40/1079508540.db2.gz BATHTSQKZDGRFQ-UHFFFAOYSA-N 0 1 415.538 2.346 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)N(C)[C@H](C)C(C)(C)C)CC2)cc1 ZINC000785527056 1080038075 /nfs/dbraw/zinc/03/80/75/1080038075.db2.gz JIKPTYCYKFMVFW-GOSISDBHSA-N 0 1 418.582 2.217 20 10 HECDMN CC[C@@]1(C)CN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CCO1 ZINC000785861650 1080285420 /nfs/dbraw/zinc/28/54/20/1080285420.db2.gz DZYMLUHFHQHEBL-QFIPXVFZSA-N 0 1 404.555 2.418 20 10 HECDMN CCS(=O)(=O)CCN(C)C(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000768121250 1080336255 /nfs/dbraw/zinc/33/62/55/1080336255.db2.gz ORLXLQUCXXCHIZ-UHFFFAOYSA-N 0 1 405.564 2.301 20 10 HECDMN O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1cccc(-n2cnnn2)c1 ZINC000768912603 1080851366 /nfs/dbraw/zinc/85/13/66/1080851366.db2.gz PGZBDCGQNROOKF-QGZVFWFLSA-N 0 1 412.881 2.416 20 10 HECDMN O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1ccccc1-n1cnnn1 ZINC000768913298 1080852568 /nfs/dbraw/zinc/85/25/68/1080852568.db2.gz YQWGNUFPZDEROO-INIZCTEOSA-N 0 1 412.881 2.416 20 10 HECDMN CCNC(=O)NC(=O)[C@H](C)OC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000769664496 1078505180 /nfs/dbraw/zinc/50/51/80/1078505180.db2.gz FIAHCZKZOUFWMJ-HNNXBMFYSA-N 0 1 414.506 2.185 20 10 HECDMN CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1 ZINC000745990257 1078722541 /nfs/dbraw/zinc/72/25/41/1078722541.db2.gz ACJCOYRCBPFKFY-UHFFFAOYSA-N 0 1 403.504 2.173 20 10 HECDMN O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1ccc(-n2cncn2)nc1 ZINC000771055788 1079116545 /nfs/dbraw/zinc/11/65/45/1079116545.db2.gz FDZUMBOIEXYVRH-QGZVFWFLSA-N 0 1 412.881 2.416 20 10 HECDMN CNC(=O)c1ccc(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cn1 ZINC000771059414 1079119635 /nfs/dbraw/zinc/11/96/35/1079119635.db2.gz QVXQNXSBCFSEMO-MRXNPFEDSA-N 0 1 402.882 2.195 20 10 HECDMN COC(=O)[C@@H]1CCC[C@H](C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000742241682 1076804351 /nfs/dbraw/zinc/80/43/51/1076804351.db2.gz TVFSPSZNBAMESZ-RBUKOAKNSA-N 0 1 417.550 2.303 20 10 HECDMN O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)cc2o1 ZINC000743255230 1077015500 /nfs/dbraw/zinc/01/55/00/1077015500.db2.gz ZOLHZZHPFBXNFK-UHFFFAOYSA-N 0 1 409.851 2.412 20 10 HECDMN CN1CCN(c2cc(CNC(=O)NCc3c(O)ccc4c3CCCC4)ccn2)CC1 ZINC000743536715 1077070033 /nfs/dbraw/zinc/07/00/33/1077070033.db2.gz KECGRHRCOKLVIG-UHFFFAOYSA-N 0 1 409.534 2.417 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@@H]3CCC[C@@H](O)C3)CC2)cc1 ZINC000745348036 1077810912 /nfs/dbraw/zinc/81/09/12/1077810912.db2.gz AQMWYKINHATLHG-UYAOXDASSA-N 0 1 404.555 2.058 20 10 HECDMN C[C@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1n1ccnc1 ZINC000767432030 1079860490 /nfs/dbraw/zinc/86/04/90/1079860490.db2.gz DSDUQNUQYQJJIS-LAUBAEHRSA-N 0 1 415.513 2.058 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)[C@]3(O)CCc4ccccc4C3)CC2)cc1 ZINC000785723815 1080200736 /nfs/dbraw/zinc/20/07/36/1080200736.db2.gz KPUFNTVRELBUPK-VWLOTQADSA-N 0 1 423.557 2.244 20 10 HECDMN CC(C)N1CCc2c(c3ccccc3n2CC(=O)O[C@H](C)CN(C)S(C)(=O)=O)C1 ZINC000786607188 1080705407 /nfs/dbraw/zinc/70/54/07/1080705407.db2.gz QXKGTIDEQCEJCR-MRXNPFEDSA-N 0 1 421.563 2.231 20 10 HECDMN O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)N1CCc2[nH]nnc2C1 ZINC000787080795 1080984128 /nfs/dbraw/zinc/98/41/28/1080984128.db2.gz YFVKCLZIWIZKJA-NTEUORMPSA-N 0 1 419.557 2.433 20 10 HECDMN CCOc1cccc(CN2CCN(CCNC(=O)c3ccccc3F)CC2)c1O ZINC000769342322 1081049724 /nfs/dbraw/zinc/04/97/24/1081049724.db2.gz KVSMQRLBKDJNMA-UHFFFAOYSA-N 0 1 401.482 2.478 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)N[C@H](CCO)c3ccco3)CC2)cc1 ZINC000769497355 1081097719 /nfs/dbraw/zinc/09/77/19/1081097719.db2.gz WTFMYTMZJKXBKR-HXUWFJFHSA-N 0 1 416.522 2.223 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)NC[C@H](C)C(=O)OC(C)C)cc2F)CC1 ZINC000745808418 1078655619 /nfs/dbraw/zinc/65/56/19/1078655619.db2.gz LIBUMTXNFAIAMQ-INIZCTEOSA-N 0 1 408.518 2.355 20 10 HECDMN COc1ccc(N2CCN(CCCNC(=O)NCc3ccc(OC)cn3)CC2)cc1 ZINC000770102100 1078725579 /nfs/dbraw/zinc/72/55/79/1078725579.db2.gz HYMAPFHATXWXDQ-UHFFFAOYSA-N 0 1 413.522 2.110 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)Nc3cnn(-c4ncccn4)c3)cc2F)CC1 ZINC000746033091 1078745072 /nfs/dbraw/zinc/74/50/72/1078745072.db2.gz IICPWQRCAXUFOZ-UHFFFAOYSA-N 0 1 424.484 2.265 20 10 HECDMN C[C@@H](NC(=O)CCN1CCN(c2ccccn2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000746167164 1078813944 /nfs/dbraw/zinc/81/39/44/1078813944.db2.gz AVULUXGGQJCBSY-HXUWFJFHSA-N 0 1 423.561 2.308 20 10 HECDMN COc1ccc(N2CCC(NC(=O)C(=O)NCc3nc4ccc(C)cc4[nH]3)CC2)cc1 ZINC000804317010 1079239509 /nfs/dbraw/zinc/23/95/09/1079239509.db2.gz QDECHODQUNTNDF-UHFFFAOYSA-N 0 1 421.501 2.281 20 10 HECDMN CCN1CCN(c2ccc(CNC(=O)N[C@@H]3CCO[C@@]4(CCOC4)C3)cc2F)CC1 ZINC000771435749 1079342536 /nfs/dbraw/zinc/34/25/36/1079342536.db2.gz XYWWWMIUGOUWPA-GCJKJVERSA-N 0 1 420.529 2.105 20 10 HECDMN CN1CCN(c2ccc([C@@H]3Nc4ccc(N5CCOCC5)cc4C(=O)N3)cc2)CC1 ZINC000771522006 1079369911 /nfs/dbraw/zinc/36/99/11/1079369911.db2.gz YHWRJMKRSIZEEG-JOCHJYFZSA-N 0 1 407.518 2.129 20 10 HECDMN C[C@H](C(=O)NC(=O)NCc1ccccc1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000741737020 1076615552 /nfs/dbraw/zinc/61/55/52/1076615552.db2.gz XVXGTOAPQNFWCF-GOSISDBHSA-N 0 1 410.518 2.370 20 10 HECDMN COc1ccc(N2CCN(CCNC(=O)c3c[nH]c4ccccc4c3=O)CC2)cc1 ZINC000742919045 1076897657 /nfs/dbraw/zinc/89/76/57/1076897657.db2.gz BBAAPKOLXCZWAQ-UHFFFAOYSA-N 0 1 406.486 2.089 20 10 HECDMN CCN(CC(=O)N1CCC(C(=O)OC)CC1)Cc1cc(Br)ccc1O ZINC000743870966 1077157119 /nfs/dbraw/zinc/15/71/19/1077157119.db2.gz JOZRLOIDXIDCRK-UHFFFAOYSA-N 0 1 413.312 2.388 20 10 HECDMN C[C@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1n1ccnc1 ZINC000767432038 1079860344 /nfs/dbraw/zinc/86/03/44/1079860344.db2.gz DSDUQNUQYQJJIS-UWJYYQICSA-N 0 1 415.513 2.058 20 10 HECDMN CCOc1cccc(CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1O ZINC000768215623 1080418940 /nfs/dbraw/zinc/41/89/40/1080418940.db2.gz VMUYYMMMOBXYAJ-UHFFFAOYSA-N 0 1 400.504 2.178 20 10 HECDMN O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1cnc2n(c1=O)CCS2 ZINC000768913425 1080852591 /nfs/dbraw/zinc/85/25/91/1080852591.db2.gz ZUFHFZGMTFSOTQ-CQSZACIVSA-N 0 1 420.922 2.102 20 10 HECDMN O=C(N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2[O-])C1)c1cnc2n(c1=O)CCS2 ZINC000768913425 1080852595 /nfs/dbraw/zinc/85/25/95/1080852595.db2.gz ZUFHFZGMTFSOTQ-CQSZACIVSA-N 0 1 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