smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@H]3[C@@H]2C1 ZINC000085544824 291892858 /nfs/dbraw/zinc/89/28/58/291892858.db2.gz HHARDSUEXVBOCC-OYRVVFDGSA-N 0 1 505.743 5.810 1 30 biogenic,in-vitro KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1 ZINC000085629836 291922096 /nfs/dbraw/zinc/92/20/96/291922096.db2.gz KIYZWFSKGIBCGB-VOTSOKGWSA-N 0 1 608.779 7.237 1 30 biogenic,in-vitro KKEFMN C(=C/c1ccnc2ccccc12)\c1ccc(/N=C\Nc2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1 ZINC000031749561 553861851 /nfs/dbraw/zinc/86/18/51/553861851.db2.gz NYWLOIFNDMKLCD-KAVGSWPWSA-N 0 1 502.621 8.896 1 30 KKEFMN O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000004238015 561694545 /nfs/dbraw/zinc/69/45/45/561694545.db2.gz RNQSSMCAOKONQO-UHFFFAOYSA-N 0 1 502.474 6.382 1 30 KKEFMN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035749 561704890 /nfs/dbraw/zinc/70/48/90/561704890.db2.gz GWRCWJOHHUXSOM-BOCLRLRISA-N 0 1 622.807 5.653 1 30 KKEFMN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1F)Nc1ccccc1 ZINC000013489679 561715984 /nfs/dbraw/zinc/71/59/84/561715984.db2.gz CTKJZPVXNIQELN-SXOMAYOGSA-N 0 1 531.701 5.325 1 30 KKEFMN CCCCCCCCCCCCCCCCOCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014087996 561736143 /nfs/dbraw/zinc/73/61/43/561736143.db2.gz KALMFCKKFCXIIR-MHZLTWQESA-O 0 1 538.727 6.646 1 30 KKEFMN CCCCCCCCCCCCCCC(=O)CCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000014262441 561738771 /nfs/dbraw/zinc/73/87/71/561738771.db2.gz XHRCJQHGNLCWDA-MHZLTWQESA-O 0 1 538.727 6.298 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(OCCCCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000014944633 561742532 /nfs/dbraw/zinc/74/25/32/561742532.db2.gz IHWCITLWMVRUQP-UHFFFAOYSA-N 0 1 545.467 6.055 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc32)c(C)cc1Cl ZINC000023254625 561761459 /nfs/dbraw/zinc/76/14/59/561761459.db2.gz FGKLQUDQGKTRSU-UHFFFAOYSA-N 0 1 546.071 5.609 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc32)c(Cl)cc1Cl ZINC000023357908 561761992 /nfs/dbraw/zinc/76/19/92/561761992.db2.gz DSTVLBCXNKRDAS-UHFFFAOYSA-N 0 1 566.489 5.953 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258255 561775067 /nfs/dbraw/zinc/77/50/67/561775067.db2.gz WSNZXUQRDRRYMN-HKBQPEDESA-N 0 1 532.706 6.379 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCCCN2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275973 561778184 /nfs/dbraw/zinc/77/81/84/561778184.db2.gz KFPYSCPYPALCDC-BHVANESWSA-N 0 1 626.823 7.384 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394046 561786406 /nfs/dbraw/zinc/78/64/06/561786406.db2.gz CBVMBZMUENWLBJ-AWYXTYMDSA-N 0 1 713.547 5.935 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396897 561787327 /nfs/dbraw/zinc/78/73/27/561787327.db2.gz JBKANADLNPFWIK-AZOLFHAMSA-N 0 1 739.629 8.133 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396913 561787332 /nfs/dbraw/zinc/78/73/32/561787332.db2.gz QKYWAGUMOSICDJ-ICYJQEQESA-N 0 1 719.554 7.980 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401935 561788623 /nfs/dbraw/zinc/78/86/23/561788623.db2.gz CTKCHHDEEFCGOT-DLQAREQWSA-N 0 1 727.618 7.987 1 30 KKEFMN C=CCN(CC=C)c1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC)cc3)nc2-c2cccc(N(CC=C)CC=C)c2)cc1 ZINC000026576745 561800575 /nfs/dbraw/zinc/80/05/75/561800575.db2.gz UGKSYASMOLRRMB-PXLXIMEGSA-N 0 1 570.737 7.954 1 30 KKEFMN CCCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026639129 561806338 /nfs/dbraw/zinc/80/63/38/561806338.db2.gz YDEUXSDMLVTWAP-UHFFFAOYSA-N 0 1 567.711 6.292 1 30 KKEFMN CN(C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090915 561837169 /nfs/dbraw/zinc/83/71/69/561837169.db2.gz YUHUYFZEZWKDKH-BFDOTSBXSA-N 0 1 511.280 6.613 1 30 KKEFMN CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC4CCCC4)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027316813 561851751 /nfs/dbraw/zinc/85/17/51/561851751.db2.gz KBAZQJWNKNRFAG-UHFFFAOYSA-N 0 1 689.832 7.563 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccc3)n2c1=O ZINC000027321984 561852693 /nfs/dbraw/zinc/85/26/93/561852693.db2.gz SCQZUTFMWNDLMQ-UHFFFAOYSA-N 0 1 652.742 6.852 1 30 KKEFMN CN(C[C@@H](CCN1CCC(c2c(F)cccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027322114 561852827 /nfs/dbraw/zinc/85/28/27/561852827.db2.gz CYODUILFLGQJTM-MOADPPEFSA-N 0 1 650.647 8.020 1 30 KKEFMN CN(CCc1ccccn1)Cc1c(-c2ccc(OC3CCCC3)cc2)c(C#N)c2n1c(=O)c(C(=O)OC1CCCC1)cn2Cc1ccccc1F ZINC000027324574 561853310 /nfs/dbraw/zinc/85/33/10/561853310.db2.gz BJIUDYSNIPRIDK-UHFFFAOYSA-N 0 1 687.816 7.317 1 30 KKEFMN CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)N2CC[NH2+]CC2)(c2ccccc2)OC1=O ZINC000027767188 561884813 /nfs/dbraw/zinc/88/48/13/561884813.db2.gz WUOHYJRFUUNIBQ-GDLZYMKVSA-N 0 1 508.684 5.506 1 30 KKEFMN CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028016219 561897457 /nfs/dbraw/zinc/89/74/57/561897457.db2.gz RLMKPCDGHIJQNP-LKQHQURMSA-N 0 1 601.767 5.517 1 30 KKEFMN CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028016219 561897459 /nfs/dbraw/zinc/89/74/59/561897459.db2.gz RLMKPCDGHIJQNP-LKQHQURMSA-N 0 1 601.767 5.517 1 30 KKEFMN Nc1nc([C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702691 561947161 /nfs/dbraw/zinc/94/71/61/561947161.db2.gz RQJJBNXCBZVBPY-OAQYLSRUSA-N 0 1 589.581 5.514 1 30 KKEFMN O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028869050 561973781 /nfs/dbraw/zinc/97/37/81/561973781.db2.gz WTQXDHIBGXKFOK-UHFFFAOYSA-N 0 1 520.504 6.116 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000029126874 561999120 /nfs/dbraw/zinc/99/91/20/561999120.db2.gz MRMXUVWLFOWOLZ-BVYAJCBJSA-N 0 1 586.641 5.100 1 30 KKEFMN CCCCCCCCCCS(=O)(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184727 562050276 /nfs/dbraw/zinc/05/02/76/562050276.db2.gz LDYVMIMVUYTDBI-XMMPIXPASA-N 0 1 558.764 5.920 1 30 KKEFMN CCCCCCCS(=O)(=O)N(CCC)CC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000036247968 562052351 /nfs/dbraw/zinc/05/23/51/562052351.db2.gz UIUBVBCFEDPSBT-XUEBXJBISA-N 0 1 588.767 5.277 1 30 KKEFMN Fc1cc(F)cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)c1 ZINC000036322372 562055240 /nfs/dbraw/zinc/05/52/40/562055240.db2.gz KPIMWNCJJPAYBB-UHFFFAOYSA-N 0 1 553.457 6.781 1 30 KKEFMN COCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324415 562055414 /nfs/dbraw/zinc/05/54/14/562055414.db2.gz OYLSPKHKOGUFDA-LMIIYESCSA-N 0 1 550.515 5.689 1 30 KKEFMN CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324457 562055554 /nfs/dbraw/zinc/05/55/54/562055554.db2.gz UHXQQBRUNHWYBZ-XGXIMLBESA-N 0 1 520.489 5.934 1 30 KKEFMN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330905 562056035 /nfs/dbraw/zinc/05/60/35/562056035.db2.gz HJYLJHRLKSUWNJ-UHFFFAOYSA-N 0 1 515.674 7.517 1 30 KKEFMN CCCCCCCCCCCC(=O)CCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148622 562065778 /nfs/dbraw/zinc/06/57/78/562065778.db2.gz QOSOYUYUIGBXTE-HHHXNRCGSA-O 0 1 538.727 6.298 1 30 KKEFMN CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O ZINC000038149162 562065860 /nfs/dbraw/zinc/06/58/60/562065860.db2.gz DYZHVOPXDKUAEV-RNLSBSPXSA-N 0 1 611.739 5.765 1 30 KKEFMN CC(C)(O)C#Cc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(Br)cc3c2c1 ZINC000040414000 562075624 /nfs/dbraw/zinc/07/56/24/562075624.db2.gz KBFWBGCCJMKRBT-UHFFFAOYSA-N 0 1 505.375 6.165 1 30 KKEFMN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Oc2ccccc2)cc1Cl ZINC000040881271 562082657 /nfs/dbraw/zinc/08/26/57/562082657.db2.gz NUWZEYGRQJGLMU-NDEPHWFRSA-N 0 1 502.998 7.001 1 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040951833 562086163 /nfs/dbraw/zinc/08/61/63/562086163.db2.gz QQMPSNBXVVTBPN-AREMUKBSSA-N 0 1 501.549 5.092 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3cccc(F)n3)[C@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000042806315 562089512 /nfs/dbraw/zinc/08/95/12/562089512.db2.gz YGWUKDVAGFGHCB-YTTGMZPUSA-N 0 1 581.619 7.101 1 30 KKEFMN COc1cc(O)c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C\c1ccccc1 ZINC000095909422 560059859 /nfs/dbraw/zinc/05/98/59/560059859.db2.gz DJTINKKXBIBDGX-IHFDRAICSA-N 0 1 550.651 6.780 1 30 biogenic,in-vitro KKEFMN CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c(Cc4ccc(C(N)N)cc4)c3)c2)CCCC1 ZINC000085629946 560068311 /nfs/dbraw/zinc/06/83/11/560068311.db2.gz KGZWTNDOOGQTTQ-LTGZKZEYSA-N 0 1 570.774 7.035 1 30 biogenic,in-vitro KKEFMN C=CCN(Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067496 562645431 /nfs/dbraw/zinc/64/54/31/562645431.db2.gz QEGMJVYQPRKQPQ-NDEPHWFRSA-N 0 1 538.982 5.005 1 30 KKEFMN CCCCCCCCCCCCCC[C@H](CSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226651 562647200 /nfs/dbraw/zinc/64/72/00/562647200.db2.gz YHFXIWUSWCMHPO-KAYWLYCHSA-O 0 1 556.811 7.071 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307769 562647573 /nfs/dbraw/zinc/64/75/73/562647573.db2.gz CHIOONRQPADCGE-XMMPIXPASA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])O[C@H](C)C[N+](C)(C)C)OC ZINC000043379676 562648101 /nfs/dbraw/zinc/64/81/01/562648101.db2.gz JKGIBQQWKBVYAZ-IZLXSDGUSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC ZINC000043379953 562648142 /nfs/dbraw/zinc/64/81/42/562648142.db2.gz WEUZVLQFQLYWEW-IZLXSDGUSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccc(OC)cc2[nH]1 ZINC000043422856 562648434 /nfs/dbraw/zinc/64/84/34/562648434.db2.gz XFPJDRLGSHBKAI-UHFFFAOYSA-N 0 1 510.788 9.506 1 30 KKEFMN CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439634 562648531 /nfs/dbraw/zinc/64/85/31/562648531.db2.gz DZOMRYLZWBYFLF-NDEPHWFRSA-O 0 1 568.822 7.753 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC ZINC000043888629 562651118 /nfs/dbraw/zinc/65/11/18/562651118.db2.gz JKGIBQQWKBVYAZ-NSOVKSMOSA-O 0 1 538.771 7.508 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3ccccn3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044350835 562654397 /nfs/dbraw/zinc/65/43/97/562654397.db2.gz NAKITUDSMWGHOD-JGCGQSQUSA-N 0 1 563.629 6.962 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCN[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339434 562661577 /nfs/dbraw/zinc/66/15/77/562661577.db2.gz NUPNDTJATGHILB-RTWAWAEBSA-N 0 1 518.477 5.232 1 30 KKEFMN CS(=O)(=O)c1ccc(-c2ccc3c4nc(-c5c(C#N)cccc5C#N)[nH]c4c4ccc(Cl)cc4c3c2)cc1 ZINC000049723318 562673193 /nfs/dbraw/zinc/67/31/93/562673193.db2.gz JZLICPAMRXXVHH-UHFFFAOYSA-N 0 1 533.012 7.004 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049757243 562675795 /nfs/dbraw/zinc/67/57/95/562675795.db2.gz LPSOBVBDBKUHSS-UHFFFAOYSA-N 0 1 591.833 9.702 1 30 KKEFMN CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777004 562679495 /nfs/dbraw/zinc/67/94/95/562679495.db2.gz JXBQVNZMJKKIMS-IWIPYMOSSA-N 0 1 590.673 5.642 1 30 KKEFMN N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)s4)c3)CC2)nc1 ZINC000049780370 562681693 /nfs/dbraw/zinc/68/16/93/562681693.db2.gz BOILLRUZCGOCNX-UHFFFAOYSA-N 0 1 544.606 6.566 1 30 KKEFMN CN(Cc1ccccc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049781140 562682657 /nfs/dbraw/zinc/68/26/57/562682657.db2.gz VBEXWQUBGCPURE-MZFJOGFUSA-N 0 1 641.732 6.104 1 30 KKEFMN CCN(CC)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049793278 562684683 /nfs/dbraw/zinc/68/46/83/562684683.db2.gz WARFAAVACUFFOT-QRQIAZFYSA-N 0 1 593.688 5.313 1 30 KKEFMN CN1c2ccccc2[C@@]2(C1=O)N(C)C[C@H](c1ccc(Br)cc1)[C@]21CN(C)C/C(=C\c2ccc(Br)cc2)C1=O ZINC000049852147 562688851 /nfs/dbraw/zinc/68/88/51/562688851.db2.gz HIJFZXBFIWWZQI-LBOJAEDFSA-N 0 1 635.400 5.697 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053276683 562697108 /nfs/dbraw/zinc/69/71/08/562697108.db2.gz ZRIKPFNXTUUJLL-UHFFFAOYSA-N 0 1 531.582 5.061 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4coc5ccccc45)c3)cc2C(F)(F)F)CC1 ZINC000053276677 562697120 /nfs/dbraw/zinc/69/71/20/562697120.db2.gz OKQSXUSTMWSCFR-UHFFFAOYSA-N 0 1 545.605 6.550 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]c(C)cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053296596 562697388 /nfs/dbraw/zinc/69/73/88/562697388.db2.gz KLTHGYKFLYVINV-UHFFFAOYSA-N 0 1 559.636 5.988 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@H](C)[N+](C)(C)C)OC(C)=O ZINC000058492002 562698179 /nfs/dbraw/zinc/69/81/79/562698179.db2.gz WSVFWYHGDYXRMI-AHKZPQOWSA-O 0 1 538.727 6.644 1 30 KKEFMN C[C@H]([NH3+])C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000064512439 562706212 /nfs/dbraw/zinc/70/62/12/562706212.db2.gz CISHKGGZLOYBBT-UMBQQECESA-N 0 1 541.773 6.311 1 30 KKEFMN COc1cc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc([N+](=O)[O-])c1O ZINC000064553227 562708257 /nfs/dbraw/zinc/70/82/57/562708257.db2.gz GFFVUAPLJLWHBL-CIAFOILYSA-N 0 1 579.266 6.991 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066074012 562709696 /nfs/dbraw/zinc/70/96/96/562709696.db2.gz BNIVWZDEZCCTSI-XJAFIHOXSA-N 0 1 612.683 6.663 1 30 KKEFMN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078952 562710504 /nfs/dbraw/zinc/71/05/04/562710504.db2.gz DMEGNLHGQOTMBB-PECCRJEBSA-N 0 1 586.645 6.177 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000066097501 562710821 /nfs/dbraw/zinc/71/08/21/562710821.db2.gz DODQILWSNBZPKL-KCFWSBFVSA-N 0 1 590.677 5.562 1 30 KKEFMN O=C(COCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097901 562710854 /nfs/dbraw/zinc/71/08/54/562710854.db2.gz IDTJJANPYSJOJG-ZIXXGRHBSA-N 0 1 529.593 6.078 1 30 KKEFMN CCc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066098255 562710898 /nfs/dbraw/zinc/71/08/98/562710898.db2.gz CXMSDVGAPRELOV-ONJLDLHKSA-N 0 1 596.709 6.600 1 30 KKEFMN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)c[nH]1)C(C)C ZINC000068246026 562716142 /nfs/dbraw/zinc/71/61/42/562716142.db2.gz VKZWUDBWYKJNGE-CUPIEXAXSA-N 0 1 736.874 5.441 1 30 KKEFMN CC(C)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)CC1 ZINC000072118687 562723613 /nfs/dbraw/zinc/72/36/13/562723613.db2.gz WCFJJKGZIPPAIX-UHFFFAOYSA-N 0 1 534.546 5.377 1 30 KKEFMN S=C1N=NC(c2cccnc2)N1N=Cc1ccccc1OCCOCCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1cccnc1 ZINC000072119065 562723806 /nfs/dbraw/zinc/72/38/06/562723806.db2.gz YZOAXDBDACUIPL-XEMPJQOTSA-N 0 1 664.777 5.184 1 30 KKEFMN Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 ZINC000072180139 562732459 /nfs/dbraw/zinc/73/24/59/562732459.db2.gz NNFPCSQDERPSLJ-FSJBWODESA-N 0 1 505.235 6.477 1 30 KKEFMN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122100 562724359 /nfs/dbraw/zinc/72/43/59/562724359.db2.gz JVTWXRYPJBCARC-VOVFMITBSA-N 0 1 662.743 7.399 1 30 KKEFMN CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(CC3=Cc4ccccc4OC3(C)C)CC2)nn1-c1ccccc1 ZINC000072123342 562724713 /nfs/dbraw/zinc/72/47/13/562724713.db2.gz LSHUNKMXYGEGKQ-UHFFFAOYSA-N 0 1 537.708 5.661 1 30 KKEFMN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1 ZINC000073223834 562736521 /nfs/dbraw/zinc/73/65/21/562736521.db2.gz KERGPNUFPFTXOL-UHFFFAOYSA-N 0 1 534.060 6.352 1 30 KKEFMN COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCCC2)cc1 ZINC000082156181 562740696 /nfs/dbraw/zinc/74/06/96/562740696.db2.gz IFZUYYWATSUAQC-WUVHBKSUSA-N 0 1 511.597 6.293 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543932 562757537 /nfs/dbraw/zinc/75/75/37/562757537.db2.gz GYVLRBXEOLZDJP-OEWFKZOXSA-N 0 1 765.667 8.523 1 30 KKEFMN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544831 562757894 /nfs/dbraw/zinc/75/78/94/562757894.db2.gz YLMURQOFHMQRRU-DHUJRADRSA-N 0 1 800.064 7.880 1 30 KKEFMN C=CCN(C(=O)NCc1ccc(C(=O)OC)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544907 562757983 /nfs/dbraw/zinc/75/79/83/562757983.db2.gz DGJOXPXKQXPVLK-UHFFFAOYSA-N 0 1 828.423 6.908 1 30 KKEFMN CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1N ZINC000095548645 562759357 /nfs/dbraw/zinc/75/93/57/562759357.db2.gz TWHRRLUJIDFFQP-QXUSSCGESA-N 0 1 753.945 5.445 1 30 KKEFMN CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095549122 562759755 /nfs/dbraw/zinc/75/97/55/562759755.db2.gz GIKGILWDETZVHR-XWDCEDKXSA-N 0 1 812.981 8.178 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(F)(F)C(=O)N3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)[C@@H]3c3ccccc3)[C@H]2c2ccccc2)C1 ZINC000095575116 562770190 /nfs/dbraw/zinc/77/01/90/562770190.db2.gz PJVQXDSKKPSYQW-ZAQUEYBZSA-N 0 1 740.851 9.308 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(F)(F)C(=O)N3c4ccccc4N=C4CC(C)(C)CC(=O)C4[C@@H]3c3ccccc3)[C@H]2c2ccccc2)C1 ZINC000095575116 562770191 /nfs/dbraw/zinc/77/01/91/562770191.db2.gz PJVQXDSKKPSYQW-ZAQUEYBZSA-N 0 1 740.851 9.308 1 30 KKEFMN COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1 ZINC000095575084 562770202 /nfs/dbraw/zinc/77/02/02/562770202.db2.gz BSBBRLXXCIAXFD-UHFFFAOYSA-N 0 1 611.555 5.407 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@H]1c1ccccc1)C2 ZINC000095578656 562771371 /nfs/dbraw/zinc/77/13/71/562771371.db2.gz UYLMAOOKHVVQNI-UUWRZZSWSA-N 0 1 614.746 6.932 1 30 KKEFMN N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccc(C[N@@H+]2CC[C@@H](O)C2)c1 ZINC000095585602 562773652 /nfs/dbraw/zinc/77/36/52/562773652.db2.gz ARZVFLDZHIIOCM-OAQYLSRUSA-N 0 1 601.632 5.255 1 30 KKEFMN C=C(C)n1c2ccccc2n(CCN2CCC(N(C(=O)CC)c3cc(Cl)ccc3Cl)CC2)c1=O ZINC000095593297 562776198 /nfs/dbraw/zinc/77/61/98/562776198.db2.gz DPGPXZCLSCXCQW-UHFFFAOYSA-N 0 1 501.458 5.508 1 30 KKEFMN CCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000095602172 562779933 /nfs/dbraw/zinc/77/99/33/562779933.db2.gz PDOBCFGGVXQZBF-AZGAKELHSA-O 0 1 506.685 6.629 1 30 KKEFMN CCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000095603912 562780792 /nfs/dbraw/zinc/78/07/92/562780792.db2.gz XLAQPDKNKWNNLF-LMSSTIIKSA-O 0 1 548.766 7.800 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N[C@@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608037 562783300 /nfs/dbraw/zinc/78/33/00/562783300.db2.gz KHVZJHSTPBSVMD-VAAFTEDLSA-N 0 1 759.619 8.145 1 30 KKEFMN COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1 ZINC000096175772 562791977 /nfs/dbraw/zinc/79/19/77/562791977.db2.gz MRYCMFQHJCHTFW-UHFFFAOYSA-N 0 1 581.746 5.306 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc4ccccc4c3)c2)cc(Cl)c1O ZINC000096913590 562800270 /nfs/dbraw/zinc/80/02/70/562800270.db2.gz BXUNAYBDHMUMJX-UHFFFAOYSA-N 0 1 536.035 7.192 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3cccc(Cl)c3)c2)cc(Cl)c1O ZINC000096913585 562800319 /nfs/dbraw/zinc/80/03/19/562800319.db2.gz RXIYUFVVGFDKSQ-UHFFFAOYSA-N 0 1 520.420 6.692 1 30 KKEFMN CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(F)c(Cl)c4)cc3)cc2)CC1 ZINC000096928300 562802859 /nfs/dbraw/zinc/80/28/59/562802859.db2.gz TUWKAINTBNFPSS-UHFFFAOYSA-N 0 1 555.057 6.156 1 30 KKEFMN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C ZINC000096932357 562803383 /nfs/dbraw/zinc/80/33/83/562803383.db2.gz HHFOSUMOAUYJJT-DBLBHWASSA-N 0 1 831.879 5.412 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)CN(C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1OC ZINC000096934424 562803869 /nfs/dbraw/zinc/80/38/69/562803869.db2.gz ZVGFTTYSLCFYOM-BFWQTCDMSA-N 0 1 680.846 5.020 1 30 KKEFMN O=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc32)cc1 ZINC000096934993 562803978 /nfs/dbraw/zinc/80/39/78/562803978.db2.gz WFKOMUSBHTYGQO-UHFFFAOYSA-N 0 1 503.531 5.479 1 30 KKEFMN Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\[O-])c3ccc(Br)cc3)CC2)CC1 ZINC000100970622 562808557 /nfs/dbraw/zinc/80/85/57/562808557.db2.gz KCYWZQVQSDYWBO-GNVQSUKOSA-N 0 1 512.492 5.651 1 30 KKEFMN C[C@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000102156784 562812809 /nfs/dbraw/zinc/81/28/09/562812809.db2.gz NPPMHUYHRRXJOP-PPMPSAIGSA-N 0 1 505.968 5.628 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(-n3ccc4ccccc43)c(OC)c2)ccc1-n1ccc2ccccc21 ZINC000102821479 562813356 /nfs/dbraw/zinc/81/33/56/562813356.db2.gz ZFVASHKNHGZGGX-GMHDRIQLSA-N 0 1 566.657 8.329 1 30 KKEFMN CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)C(C)=C[C@@H]1Oc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(O)cc2)cc1 ZINC000103028113 562814091 /nfs/dbraw/zinc/81/40/91/562814091.db2.gz HUGHWNMFBYLCIP-KHJKUTEWSA-N 0 1 542.672 6.766 1 30 KKEFMN CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)C(C)=C[C@@H]1Oc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)cc2)cc1 ZINC000103028113 562814092 /nfs/dbraw/zinc/81/40/92/562814092.db2.gz HUGHWNMFBYLCIP-KHJKUTEWSA-N 0 1 542.672 6.766 1 30 KKEFMN S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000103166793 562814654 /nfs/dbraw/zinc/81/46/54/562814654.db2.gz FGKMBUQUXMVGHM-YCPBAFNGSA-N 0 1 514.221 7.275 1 30 KKEFMN O=[N+]([O-])c1cc(C(F)(F)F)c(OCC(F)(F)F)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000103295553 562824520 /nfs/dbraw/zinc/82/45/20/562824520.db2.gz YZHLDWMDHAWBDQ-UHFFFAOYSA-N 0 1 528.671 6.274 1 30 KKEFMN CCc1cc(Cl)c(-c2nc3c([nH]2)CN(C(C)=O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150206042 562842956 /nfs/dbraw/zinc/84/29/56/562842956.db2.gz CJDNDXPALHLIDY-UHFFFAOYSA-N 0 1 516.045 5.089 1 30 KKEFMN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])CC(=O)[O-])CC[C@@]34C)[C@@H]2C1 ZINC000169326478 562857807 /nfs/dbraw/zinc/85/78/07/562857807.db2.gz ITJDZAAZBMFGBO-RLMMMRMHSA-N 0 1 599.809 5.854 1 30 KKEFMN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1CN(Cc2ccccc2)[C@]2(c3cccc4cccc(c34)C2=O)[C@]12C(=O)OC[C@H]2O ZINC000205367684 562875253 /nfs/dbraw/zinc/87/52/53/562875253.db2.gz VFLDWUJYKZSUIQ-MLYMEUDASA-N 0 1 635.801 5.400 1 30 KKEFMN C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@H](c1cccc3ccccc31)[C@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21 ZINC000221469001 562878991 /nfs/dbraw/zinc/87/89/91/562878991.db2.gz KTHVQFJATFNEQU-CDGPCMHWSA-N 0 1 665.793 7.936 1 30 KKEFMN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1nc-2c(C#N)[nH]1 ZINC000223870937 562880209 /nfs/dbraw/zinc/88/02/09/562880209.db2.gz RGSXXHYYBMCKMJ-PBXXJUDPSA-N 0 1 673.073 6.534 1 30 KKEFMN CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cnc3ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3c2O)cc1O ZINC000299841392 562888881 /nfs/dbraw/zinc/88/88/81/562888881.db2.gz ZPAFLWZJLSPIAP-UHFFFAOYSA-N 0 1 610.517 8.418 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000299846776 562889723 /nfs/dbraw/zinc/88/97/23/562889723.db2.gz ZRUOGCKQVBXKOD-ZYIMWMPSSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000473131318 562900168 /nfs/dbraw/zinc/90/01/68/562900168.db2.gz ONHJVOVFAJTQMC-VXKWHMMOSA-N 0 1 678.863 8.207 1 30 KKEFMN COc1ccc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc1 ZINC000473145190 562901285 /nfs/dbraw/zinc/90/12/85/562901285.db2.gz MRLQCFABTYZXEB-WRCUVNKMSA-N 0 1 610.755 6.912 1 30 KKEFMN C#CCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000473167992 562903054 /nfs/dbraw/zinc/90/30/54/562903054.db2.gz IYJAAOHJSFVWHK-UHFFFAOYSA-N 0 1 574.773 7.658 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(OCCCCCCC)c2=O ZINC000653691244 562906723 /nfs/dbraw/zinc/90/67/23/562906723.db2.gz ORASTLVRCFLNPL-PIZIKKFZSA-N 0 1 676.803 8.452 1 30 KKEFMN COc1ncc(-c2ccc3nccc(C#CC[N@H+]4CCCC[C@H]4C)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000653691236 562906747 /nfs/dbraw/zinc/90/67/47/562906747.db2.gz MAYAWDJAGLJSLO-HXUWFJFHSA-N 0 1 562.642 5.610 1 30 KKEFMN CCCCCCCCCC[NH2+][C@@H](c1cc(Br)ccc1O)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000653864012 562916135 /nfs/dbraw/zinc/91/61/35/562916135.db2.gz CFJNUDIVPMUIBJ-DEOSSOPVSA-N 0 1 514.460 6.817 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC(C)=O ZINC000043352459 717128850 /nfs/dbraw/zinc/12/88/50/717128850.db2.gz LXVWPHASFWIRIS-BDYUSTAISA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCC[C@@H](C)COC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731361 717132641 /nfs/dbraw/zinc/13/26/41/717132641.db2.gz CIVAIADZNGBFHP-PXJZQJOASA-O 0 1 566.781 7.282 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC=O ZINC000102188950 717145536 /nfs/dbraw/zinc/14/55/36/717145536.db2.gz PMXZPEIQBWOTPL-HHHXNRCGSA-O 0 1 538.727 6.646 1 30 KKEFMN CC[C@H](C)C1C(=O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000254201605 717170266 /nfs/dbraw/zinc/17/02/66/717170266.db2.gz ULLCSSTZNGODKE-KJZPATHRSA-N 0 1 722.700 5.956 1 30 KKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1C=C[C@@H]2C[C@H](CNc3ccccc3)C[C@@H]2C1 ZINC000085544844 291892836 /nfs/dbraw/zinc/89/28/36/291892836.db2.gz CCSCZBXQVMLTQZ-HFARNNMRSA-N 0 1 512.782 7.258 1 30 biogenic,in-vitro KKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1C=C[C@@H]2C[C@H](CNc3ccccc3)C[C@@H]2C1 ZINC000085544847 291892849 /nfs/dbraw/zinc/89/28/49/291892849.db2.gz DWLKLHTUUZIQCO-AOCZNDLPSA-N 0 1 526.809 7.648 1 30 biogenic,in-vitro KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc32)c(Cl)cc1Cl ZINC000014945444 561743110 /nfs/dbraw/zinc/74/31/10/561743110.db2.gz BZVKTCHXAVNHES-UHFFFAOYSA-N 0 1 567.473 6.163 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CCN5CCOCC5)c4)ccc32)c(Cl)cc1Cl ZINC000014945456 561743117 /nfs/dbraw/zinc/74/31/17/561743117.db2.gz LTDVWSGGZKNXIW-UHFFFAOYSA-N 0 1 533.459 6.707 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc32)c(C)cc1Cl ZINC000023357905 561761950 /nfs/dbraw/zinc/76/19/50/561761950.db2.gz UMSAIOJABJBHQN-UHFFFAOYSA-N 0 1 546.071 5.609 1 30 KKEFMN COc1ccc([C@](C#N)(CC#CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258564 561775303 /nfs/dbraw/zinc/77/53/03/561775303.db2.gz NLOFFEPGLYXXTA-MGBGTMOVSA-N 0 1 556.728 6.383 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386805 561784625 /nfs/dbraw/zinc/78/46/25/561784625.db2.gz BIAFEJMLZNVRCH-ZHIUHAEGSA-N 0 1 697.548 6.964 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390546 561785679 /nfs/dbraw/zinc/78/56/79/561785679.db2.gz MSMBJZMONMUMMG-BBLYFGBKSA-N 0 1 727.574 6.325 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394505 561786518 /nfs/dbraw/zinc/78/65/18/561786518.db2.gz VCWSHBPPIYZVOZ-MWSNTRBZSA-N 0 1 664.478 7.336 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398093 561787634 /nfs/dbraw/zinc/78/76/34/561787634.db2.gz UVOAJCZYUXEUOW-RIGYWIICSA-N 0 1 683.521 6.574 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109340 561841000 /nfs/dbraw/zinc/84/10/00/561841000.db2.gz CZYNCIXDZFOXDH-GUZYMRFCSA-N 0 1 633.811 6.784 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@](C)(C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109347 561841031 /nfs/dbraw/zinc/84/10/31/561841031.db2.gz CZYNCIXDZFOXDH-CVYDZTKKSA-N 0 1 633.811 6.784 1 30 KKEFMN CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027321335 561852748 /nfs/dbraw/zinc/85/27/48/561852748.db2.gz JQUJZHYUBDGGCA-UHFFFAOYSA-N 0 1 653.730 6.247 1 30 KKEFMN CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027324581 561853254 /nfs/dbraw/zinc/85/32/54/561853254.db2.gz YDMAKFAZWUHFEF-UHFFFAOYSA-N 0 1 677.821 7.277 1 30 KKEFMN CC[C@@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028019090 561897997 /nfs/dbraw/zinc/89/79/97/561897997.db2.gz WSCADJXHCWOAEO-IFMCOSRBSA-N 0 1 696.752 8.065 1 30 KKEFMN CC[C@@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028019090 561897999 /nfs/dbraw/zinc/89/79/99/561897999.db2.gz WSCADJXHCWOAEO-IFMCOSRBSA-N 0 1 696.752 8.065 1 30 KKEFMN CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020524 561898406 /nfs/dbraw/zinc/89/84/06/561898406.db2.gz VIENJCFWEDWDHW-RMRIFHTGSA-N 0 1 696.752 8.065 1 30 KKEFMN CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020524 561898408 /nfs/dbraw/zinc/89/84/08/561898408.db2.gz VIENJCFWEDWDHW-RMRIFHTGSA-N 0 1 696.752 8.065 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224423 561907715 /nfs/dbraw/zinc/90/77/15/561907715.db2.gz BNHPIVFPOYQMFP-CJKBXJJPSA-N 0 1 669.819 5.917 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224423 561907717 /nfs/dbraw/zinc/90/77/17/561907717.db2.gz BNHPIVFPOYQMFP-CJKBXJJPSA-N 0 1 669.819 5.917 1 30 KKEFMN CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OCCN2CCOCC2)oc1=O ZINC000028456278 561923837 /nfs/dbraw/zinc/92/38/37/561923837.db2.gz OLIIPZMNWDUVQC-CDFOVOGKSA-N 0 1 530.662 5.067 1 30 KKEFMN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CCC(O)CC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649884 561945667 /nfs/dbraw/zinc/94/56/67/561945667.db2.gz COMWFMDCRQAMIR-TWLCBMPQSA-N 0 1 511.041 5.152 1 30 KKEFMN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCc2cccs2)cc1 ZINC000029130195 562002438 /nfs/dbraw/zinc/00/24/38/562002438.db2.gz JEDRXQCLZUSTOS-UHFFFAOYSA-N 0 1 507.059 5.957 1 30 KKEFMN C[C@@]1(CCCC2CCCCC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000029131138 562002892 /nfs/dbraw/zinc/00/28/92/562002892.db2.gz RHVVSBKUUYEASL-MUUNZHRXSA-N 0 1 571.721 5.131 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H]([N@@H+](C)Cc2n[nH]c(=O)[n-]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324395 562055387 /nfs/dbraw/zinc/05/53/87/562055387.db2.gz PLGYHEQJCJPPSA-SINHWUCRSA-N 0 1 546.487 5.799 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN5CCN(C)CC5)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858226 562061814 /nfs/dbraw/zinc/06/18/14/562061814.db2.gz BQGPIRQVPRBUNB-UHFFFAOYSA-N 0 1 601.538 5.759 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ncccc4CN(C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000037858293 562061873 /nfs/dbraw/zinc/06/18/73/562061873.db2.gz JRPGSCUIYZXWDT-UHFFFAOYSA-N 0 1 532.431 6.030 1 30 KKEFMN CC1=C(CCCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858548 562062022 /nfs/dbraw/zinc/06/20/22/562062022.db2.gz AJTJWBNJZLMSBB-UHFFFAOYSA-N 0 1 736.954 6.309 1 30 KKEFMN CCCCCCCCCCCCCCCCCCS(=O)(=O)C[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143165 562063839 /nfs/dbraw/zinc/06/38/39/562063839.db2.gz SSDWNZLAZQZHGA-MUUNZHRXSA-O 0 1 586.837 6.908 1 30 KKEFMN CCCCCCCCCCCCCCCCC(=O)COC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148624 562065754 /nfs/dbraw/zinc/06/57/54/562065754.db2.gz SJXVJSLBUVHEFI-MHZLTWQESA-O 0 1 538.727 6.298 1 30 KKEFMN CN(C)S(=O)(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157837 562069574 /nfs/dbraw/zinc/06/95/74/562069574.db2.gz MWVCZWZBYHHPAA-UHFFFAOYSA-N 0 1 583.611 5.964 1 30 KKEFMN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000040880728 562082639 /nfs/dbraw/zinc/08/26/39/562082639.db2.gz VZBRCRRODKYBEF-GDLZYMKVSA-N 0 1 517.025 6.788 1 30 KKEFMN CC(C)c1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040949554 562085899 /nfs/dbraw/zinc/08/58/99/562085899.db2.gz IBAZJLFDEONECU-MUUNZHRXSA-N 0 1 523.555 5.779 1 30 KKEFMN CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085596484 560063466 /nfs/dbraw/zinc/06/34/66/560063466.db2.gz NJCOOKHVNGYBJN-CCEZHUSRSA-N 0 1 500.639 5.876 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630645 560068202 /nfs/dbraw/zinc/06/82/02/560068202.db2.gz RXZBALNNYNOSGA-FOCLMDBBSA-N 0 1 544.692 5.976 1 30 biogenic,in-vitro KKEFMN O=C([O-])CC[N@H+]1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043120932 562646156 /nfs/dbraw/zinc/64/61/56/562646156.db2.gz CXFFELALVSSYDD-UHFFFAOYSA-N 0 1 520.032 6.124 1 30 KKEFMN CC(C)(C)C#C[C@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000043194398 562646706 /nfs/dbraw/zinc/64/67/06/562646706.db2.gz IALNJMQIZBSHQV-QWFCFKBJSA-N 0 1 513.469 6.939 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+]1(C)CCOCC1)OC ZINC000043379714 562648125 /nfs/dbraw/zinc/64/81/25/562648125.db2.gz YRQAXKFJNYGQKB-LJAQVGFWSA-O 0 1 566.781 6.890 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427372 562648513 /nfs/dbraw/zinc/64/85/13/562648513.db2.gz LWMJQNANBRRULO-HHHXNRCGSA-O 0 1 522.728 7.410 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834217 562650949 /nfs/dbraw/zinc/65/09/49/562650949.db2.gz AQVQDSLQVFJVBW-SANMLTNESA-O 0 1 537.743 6.219 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(O)c([C@H](C)/C=C/c3ccc(OC)c(OC)c3)c2)ccc1O ZINC000044417338 562657094 /nfs/dbraw/zinc/65/70/94/562657094.db2.gz JNTVWGHEMUSWQN-JFQXGJNWSA-N 0 1 558.627 6.204 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=C[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339203 562661530 /nfs/dbraw/zinc/66/15/30/562661530.db2.gz QVYPWFFWLVUYKN-FCHUYYIVSA-N 0 1 515.473 6.241 1 30 KKEFMN N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604952 562665107 /nfs/dbraw/zinc/66/51/07/562665107.db2.gz JVHITIMLGAKDTF-BFDXNPDZSA-N 0 1 713.879 5.300 1 30 KKEFMN CCCCCCCCCCCC[N+](C)(C)CCCCO[P@](=O)([O-])OCCCCCCCCCC ZINC000049694380 562669280 /nfs/dbraw/zinc/66/92/80/562669280.db2.gz PEBFCFJGJGHRMN-UHFFFAOYSA-O 0 1 506.773 9.038 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694905 562669890 /nfs/dbraw/zinc/66/98/90/562669890.db2.gz JGWZSZSEHHNPCR-IUDBTDONSA-N 0 1 588.609 5.663 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694906 562669981 /nfs/dbraw/zinc/66/99/81/562669981.db2.gz JGWZSZSEHHNPCR-AKGWNBJDSA-N 0 1 588.609 5.663 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(O)=CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049746551 562674503 /nfs/dbraw/zinc/67/45/03/562674503.db2.gz AGDQZGDSEGPLAB-FUSUAFTQSA-N 0 1 540.829 8.181 1 30 KKEFMN Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1nccc2N1CCC(C(=O)N2CCCC2)CC1 ZINC000049781139 562682680 /nfs/dbraw/zinc/68/26/80/562682680.db2.gz XQQTVKVOXZGWRV-QRQIAZFYSA-N 0 1 591.672 5.067 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000049802197 562685552 /nfs/dbraw/zinc/68/55/52/562685552.db2.gz VWCDZGNJJXNGRD-CMDGGOBGSA-N 0 1 534.447 6.801 1 30 KKEFMN CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCO)CC4)c(OC)cc32)cc1Cl ZINC000049844746 562688597 /nfs/dbraw/zinc/68/85/97/562688597.db2.gz JKWJAZZKYLYSRL-UHFFFAOYSA-N 0 1 650.249 5.875 1 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000049878146 562690448 /nfs/dbraw/zinc/69/04/48/562690448.db2.gz OWACOCJGOCRHEK-SANMLTNESA-N 0 1 529.946 5.618 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5nccnc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053276568 562697144 /nfs/dbraw/zinc/69/71/44/562697144.db2.gz DRJNNFSFLKDJCA-UHFFFAOYSA-N 0 1 558.608 5.142 1 30 KKEFMN CCCCCCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@](=O)([O-])OCC[N+](C)(C)C)(C3)C2 ZINC000058576242 562699670 /nfs/dbraw/zinc/69/96/70/562699670.db2.gz TWIRSHIUUXCYMS-IQSWHWFKSA-O 0 1 530.751 7.350 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000066066101 562709314 /nfs/dbraw/zinc/70/93/14/562709314.db2.gz IDYZMDYCDHRYEO-SNFDXTDBSA-N 0 1 603.100 6.691 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076759 562710170 /nfs/dbraw/zinc/71/01/70/562710170.db2.gz DMEGNLHGQOTMBB-SNFDXTDBSA-N 0 1 586.645 6.177 1 30 KKEFMN C[C@@H](OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078943 562710508 /nfs/dbraw/zinc/71/05/08/562710508.db2.gz NGYJMTHZTWZBBY-FGMKOQGPSA-N 0 1 543.620 6.467 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1 ZINC000066080544 562710748 /nfs/dbraw/zinc/71/07/48/562710748.db2.gz UWGFVFJXJVGVSC-MBKQNBAOSA-N 0 1 619.703 6.586 1 30 KKEFMN CCCC1=C(O[C@@]2(CCC)C(=O)c3ccccc3-c3nc4ccccc4nc32)C(=O)c2ccccc2C1=O ZINC000072116652 562723214 /nfs/dbraw/zinc/72/32/14/562723214.db2.gz YCKXHAACVZYBEG-JGCGQSQUSA-N 0 1 502.570 6.639 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072122162 562724443 /nfs/dbraw/zinc/72/44/43/562724443.db2.gz MFEQRSOWIITHKN-VVSQSTOOSA-N 0 1 680.680 7.682 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[NH2+]CCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000072128714 562726238 /nfs/dbraw/zinc/72/62/38/562726238.db2.gz SGFJGMGDKZRDPT-DEOSSOPVSA-N 0 1 648.323 5.648 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073169012 562734765 /nfs/dbraw/zinc/73/47/65/562734765.db2.gz OZYGMIKNDZUXKE-DLLFKZJKSA-N 0 1 553.784 7.561 1 30 KKEFMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000073239958 562736865 /nfs/dbraw/zinc/73/68/65/562736865.db2.gz CDZAIKPFDSBGKO-RUZDIDTESA-N 0 1 520.507 6.016 1 30 KKEFMN COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152295 562740056 /nfs/dbraw/zinc/74/00/56/562740056.db2.gz CHMHCJPJPCCBKX-CJIDPTHHSA-N 0 1 566.650 6.486 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CC)CC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732104 562751794 /nfs/dbraw/zinc/75/17/94/562751794.db2.gz FHIBNRLAYRBCMZ-OLRHSRETSA-N 0 1 619.894 5.563 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541435 562756122 /nfs/dbraw/zinc/75/61/22/562756122.db2.gz QZJRHSQLPCOJGA-AZEYWRTOSA-N 0 1 741.601 6.715 1 30 KKEFMN CON=C1C2[C@H](c3cccc(Br)c3)N[C@H](c3cccc(Br)c3)C1[C@@H](c1cccc(Br)c1)N[C@H]2c1cccc(Br)c1 ZINC000095544715 562757836 /nfs/dbraw/zinc/75/78/36/562757836.db2.gz RXHMBJSTQOLVTG-IKTFRGFKSA-N 0 1 789.204 9.443 1 30 KKEFMN C=CCN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544906 562757981 /nfs/dbraw/zinc/75/79/81/562757981.db2.gz ZGONSZXAEKVYEX-UHFFFAOYSA-N 0 1 834.452 6.847 1 30 KKEFMN C=CCN(C(=O)NCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544904 562757994 /nfs/dbraw/zinc/75/79/94/562757994.db2.gz IFRMMJPUCQKGBK-UHFFFAOYSA-N 0 1 795.397 6.993 1 30 KKEFMN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)OC)cc1 ZINC000095548655 562759345 /nfs/dbraw/zinc/75/93/45/562759345.db2.gz WMYKYNOZLFIJJE-MXVPUGLGSA-N 0 1 782.983 5.841 1 30 KKEFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@@H+]1C)C(=O)N(CSCCS)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)[O-])cs1)C(C)C ZINC000095549053 562759719 /nfs/dbraw/zinc/75/97/19/562759719.db2.gz QXGWJIHIGBRRAK-SQDZOXHUSA-N 0 1 836.156 5.784 1 30 KKEFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@H+]1C)C(=O)N(CSCCS)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)[O-])cs1)C(C)C ZINC000095549053 562759720 /nfs/dbraw/zinc/75/97/20/562759720.db2.gz QXGWJIHIGBRRAK-SQDZOXHUSA-N 0 1 836.156 5.784 1 30 KKEFMN CCCC[P+](CCCC)(CCCC)CCCCCCCCCCC1=C([O-])C(=O)c2ccccc2C1=O ZINC000095557910 562762267 /nfs/dbraw/zinc/76/22/67/562762267.db2.gz ANMKNGIEGGHDQM-UHFFFAOYSA-O 0 1 515.739 9.807 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095573976 562769825 /nfs/dbraw/zinc/76/98/25/562769825.db2.gz ZZOKRSQSLSCEAE-XRSDMRJBSA-N 0 1 690.844 8.673 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(=O)N3c4ccccc4N=C4CC(C)(C)CC(=O)C4[C@H]3c3ccccc3)[C@@H]2c2ccccc2)C1 ZINC000095573976 562769826 /nfs/dbraw/zinc/76/98/26/562769826.db2.gz ZZOKRSQSLSCEAE-XRSDMRJBSA-N 0 1 690.844 8.673 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095582290 562772480 /nfs/dbraw/zinc/77/24/80/562772480.db2.gz FKGYMDZLWQLMKI-GCOHFONBSA-N 0 1 547.868 7.673 1 30 KKEFMN CCC[NH+](CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O[C@]123 ZINC000095592938 562776108 /nfs/dbraw/zinc/77/61/08/562776108.db2.gz PNZOPNLJPCGPST-WVPKBBIPSA-N 0 1 549.708 5.539 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(C3CC3)c2c1 ZINC000095593571 562776258 /nfs/dbraw/zinc/77/62/58/562776258.db2.gz UMYCRRLKKNLFAJ-UHFFFAOYSA-N 0 1 572.635 5.562 1 30 KKEFMN C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(C[NH2+]Cc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2 ZINC000095598191 562777382 /nfs/dbraw/zinc/77/73/82/562777382.db2.gz JJZJEXQVGRSUNR-AREMUKBSSA-N 0 1 699.683 5.027 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N[C@@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608036 562783314 /nfs/dbraw/zinc/78/33/14/562783314.db2.gz KHVZJHSTPBSVMD-MJVREFRUSA-N 0 1 759.619 8.145 1 30 KKEFMN Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc(n2)c(-c2c(F)cccc2F)c2ccc1[nH]2 ZINC000095608727 562783669 /nfs/dbraw/zinc/78/36/69/562783669.db2.gz MJRKCZWVXSNSIQ-UHFFFAOYSA-N 0 1 758.672 12.651 1 30 KKEFMN COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCCC[NH3+])CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095612911 562785924 /nfs/dbraw/zinc/78/59/24/562785924.db2.gz FKXZASURJKOHMN-JGCGQSQUSA-N 0 1 761.967 6.931 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(=O)[O-])cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273110 562794406 /nfs/dbraw/zinc/79/44/06/562794406.db2.gz KCLGOJLRKLTZEP-PSAGRBGJSA-N 0 1 587.454 6.325 1 30 KKEFMN C=C(C)COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)[nH+]ccc3c2)n1 ZINC000096283223 562794835 /nfs/dbraw/zinc/79/48/35/562794835.db2.gz SNKHAHPQEKEALR-UHFFFAOYSA-N 0 1 567.646 5.560 1 30 KKEFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302145 562796330 /nfs/dbraw/zinc/79/63/30/562796330.db2.gz CGRQZLLZTBOPHS-UUWRZZSWSA-N 0 1 819.450 7.462 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931380 562803232 /nfs/dbraw/zinc/80/32/32/562803232.db2.gz VVOFUDZBUVHMAQ-WMPKNSHKSA-N 0 1 523.427 6.187 1 30 KKEFMN Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000096934418 562803817 /nfs/dbraw/zinc/80/38/17/562803817.db2.gz RNAUZRKXTSFRFA-VZCXXUHHSA-N 0 1 588.796 5.602 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)CN(C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1OC ZINC000096934422 562803875 /nfs/dbraw/zinc/80/38/75/562803875.db2.gz PCJBCJOFHVRADO-BFWQTCDMSA-N 0 1 665.831 6.259 1 30 KKEFMN CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934431 562803924 /nfs/dbraw/zinc/80/39/24/562803924.db2.gz KSVXPIOPUNEVMI-OOSMWCOGSA-N 0 1 583.679 5.349 1 30 KKEFMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)n1 ZINC000096934995 562803957 /nfs/dbraw/zinc/80/39/57/562803957.db2.gz FVTHFJCMGIYMCE-UHFFFAOYSA-N 0 1 518.546 5.182 1 30 KKEFMN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C(=O)O1 ZINC000100769506 562807842 /nfs/dbraw/zinc/80/78/42/562807842.db2.gz WISKNICWMTXQNX-IPZQJPLYSA-N 0 1 584.738 7.460 1 30 KKEFMN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@H](O)CO)C([O-])=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803891 562812175 /nfs/dbraw/zinc/81/21/75/562812175.db2.gz PTFXIKSSFZFPSE-CPESWEKQSA-N 0 1 587.798 6.004 1 30 KKEFMN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C([O-])=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803899 562812202 /nfs/dbraw/zinc/81/22/02/562812202.db2.gz PTFXIKSSFZFPSE-RKJPZGCHSA-N 0 1 587.798 6.004 1 30 KKEFMN C[C@@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000102156779 562812813 /nfs/dbraw/zinc/81/28/13/562812813.db2.gz NPPMHUYHRRXJOP-VXYWTKDPSA-N 0 1 505.968 5.628 1 30 KKEFMN Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCN(Cc3ccncc3)CC2)nc(Nc2ccc(C#N)cc2)n1 ZINC000103252384 562820423 /nfs/dbraw/zinc/82/04/23/562820423.db2.gz GWZHZHFHNKUNKO-UHFFFAOYSA-N 0 1 530.636 5.844 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)c1 ZINC000103271080 562822999 /nfs/dbraw/zinc/82/29/99/562822999.db2.gz YVGAMOOVAPUGFM-SNFDXTDBSA-N 0 1 586.645 6.177 1 30 KKEFMN CC(C)C[C@H](C(=O)NO)N1CC[C@@](N)(c2ccc(OCc3cc(-c4ccc(Cl)cc4)nc4ccccc34)cc2)C1=O ZINC000136313979 562831136 /nfs/dbraw/zinc/83/11/36/562831136.db2.gz KVPWCWKTDVGCOC-QLWXXVCSSA-N 0 1 573.093 5.441 1 30 KKEFMN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(Cl)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000143740730 562835277 /nfs/dbraw/zinc/83/52/77/562835277.db2.gz HSSHRJYCQSECJO-VWLOTQADSA-N 0 1 514.965 5.429 1 30 KKEFMN COC(=O)N1Cc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)nc2C[C@H]1C ZINC000150058502 562842860 /nfs/dbraw/zinc/84/28/60/562842860.db2.gz NHJFJSNDCFOXAJ-HXUWFJFHSA-N 0 1 511.626 5.098 1 30 KKEFMN N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000169294088 562852218 /nfs/dbraw/zinc/85/22/18/562852218.db2.gz JVHITIMLGAKDTF-LTTJZRQYSA-N 0 1 713.879 5.300 1 30 KKEFMN CC[NH+](CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/[O-])c(OC)c3)c2)cc1 ZINC000169323992 562857230 /nfs/dbraw/zinc/85/72/30/562857230.db2.gz WAUFGNCNZVAMDA-FMFFXOCNSA-N 0 1 550.656 5.942 1 30 KKEFMN C[Si](C)(C)CC[C@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000195251562 562871575 /nfs/dbraw/zinc/87/15/75/562871575.db2.gz XCIBTYSKLIBYCP-NLWGTHIKSA-N 0 1 533.576 7.618 1 30 KKEFMN CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000473131317 562900198 /nfs/dbraw/zinc/90/01/98/562900198.db2.gz ONHJVOVFAJTQMC-FGZHOGPDSA-N 0 1 678.863 8.207 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccc5)cc4nc32)cc1 ZINC000473153396 562901986 /nfs/dbraw/zinc/90/19/86/562901986.db2.gz BIPYJSJOBVZGPF-BHVANESWSA-N 0 1 758.924 6.841 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1ccccc1 ZINC000473154741 562902261 /nfs/dbraw/zinc/90/22/61/562902261.db2.gz LCSHQUPWOQPUJP-VJEKOXQGSA-N 0 1 631.766 8.092 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(OCCCCCCC)c2=O ZINC000653691245 562906735 /nfs/dbraw/zinc/90/67/35/562906735.db2.gz ORASTLVRCFLNPL-UNVMMQEESA-N 0 1 676.803 8.452 1 30 KKEFMN O=C(C=Cc1ccc(OCc2ccc(F)cc2F)cc1)C=C(O)C=Cc1ccc(OCc2ccc(F)cc2F)cc1 ZINC000653691240 562906765 /nfs/dbraw/zinc/90/67/65/562906765.db2.gz NYMSQTDFBPRLNH-NJDSBKIZSA-N 0 1 560.543 7.656 1 30 KKEFMN O=C(C=Cc1ccc(OCc2cccc(F)c2)cc1)C=C(O)C=Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000653706310 562907808 /nfs/dbraw/zinc/90/78/08/562907808.db2.gz FHAMIQUCNOMWEP-PHCGPCCESA-N 0 1 524.563 7.860 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C ZINC000653716314 562908567 /nfs/dbraw/zinc/90/85/67/562908567.db2.gz ZOMGRILLUAFNOQ-XWFCZIMXSA-N 0 1 640.861 10.102 1 30 KKEFMN CC(C)(C)OC(=O)NCCC[NH2+][C@H](c1ccc(Cl)cc1Cl)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653867723 562916288 /nfs/dbraw/zinc/91/62/88/562916288.db2.gz CRCIACHVBCKEIY-HXUWFJFHSA-N 0 1 505.398 5.430 1 30 KKEFMN CC(C)(C)OC(=O)NCCC[NH2+][C@H](c1ccc(Cl)cc1Cl)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000653867723 562916289 /nfs/dbraw/zinc/91/62/89/562916289.db2.gz CRCIACHVBCKEIY-HXUWFJFHSA-N 0 1 505.398 5.430 1 30 KKEFMN CC(C)(C)OC(=O)NCCC[NH2+][C@@H](c1ccc(Cl)cc1Cl)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653867722 562916302 /nfs/dbraw/zinc/91/63/02/562916302.db2.gz CRCIACHVBCKEIY-FQEVSTJZSA-N 0 1 505.398 5.430 1 30 KKEFMN CC(C)(C)OC(=O)NCCC[NH2+][C@@H](c1ccc(Cl)cc1Cl)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000653867722 562916303 /nfs/dbraw/zinc/91/63/03/562916303.db2.gz CRCIACHVBCKEIY-FQEVSTJZSA-N 0 1 505.398 5.430 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn(Cc2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653899227 562917441 /nfs/dbraw/zinc/91/74/41/562917441.db2.gz QOYZUCDHXQGCDG-QCBIVOAOSA-N 0 1 509.654 5.346 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(Cc2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653899227 562917442 /nfs/dbraw/zinc/91/74/42/562917442.db2.gz QOYZUCDHXQGCDG-QCBIVOAOSA-N 0 1 509.654 5.346 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653914335 562917801 /nfs/dbraw/zinc/91/78/01/562917801.db2.gz BNBZDXBWGBHPAJ-UGOBFYTOSA-N 0 1 516.045 5.632 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653914335 562917802 /nfs/dbraw/zinc/91/78/02/562917802.db2.gz BNBZDXBWGBHPAJ-UGOBFYTOSA-N 0 1 516.045 5.632 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840653 571745396 /nfs/dbraw/zinc/74/53/96/571745396.db2.gz NVLXNEISHNIEBO-AREMUKBSSA-N 0 1 537.719 6.805 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@H](C)O ZINC000098207863 717141794 /nfs/dbraw/zinc/14/17/94/717141794.db2.gz HJYAGZCWSLDECN-UIOOFZCWSA-O 0 1 537.743 5.953 1 30 in-vitro KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2)c1 ZINC000085629967 291922091 /nfs/dbraw/zinc/92/20/91/291922091.db2.gz BCHAHRQFLUMPLN-VOTSOKGWSA-N 0 1 516.682 5.864 1 30 biogenic,in-vitro KKEFMN COc1cc(O)c([C@@H](/C=C/c2ccc(O)cc2)C[C@H](O)CCc2ccccc2)c(O)c1C(=O)/C=C\c1ccccc1 ZINC000095909424 291971064 /nfs/dbraw/zinc/97/10/64/291971064.db2.gz HDFKJDLKJINYCG-NGUVSRFFSA-N 0 1 550.651 6.889 1 30 biogenic,in-vitro KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035762 561704865 /nfs/dbraw/zinc/70/48/65/561704865.db2.gz NLYMFKXKPZBKBZ-QBOPWXIISA-N 0 1 575.797 8.434 3 30 KKEFMN CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1 ZINC000013646414 561722563 /nfs/dbraw/zinc/72/25/63/561722563.db2.gz JAEZFUCFEMHOTF-FSGOGVSDSA-N 0 1 522.601 6.075 1 30 KKEFMN COc1cc(C(C)=O)ccc1OCCCN1CCC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824994 561732866 /nfs/dbraw/zinc/73/28/66/561732866.db2.gz RTXXEQYCOOCZNZ-AREMUKBSSA-N 0 1 518.604 6.167 1 30 KKEFMN N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013864326 561735272 /nfs/dbraw/zinc/73/52/72/561735272.db2.gz JJKPSOUEWPDPFS-UHFFFAOYSA-N 0 1 503.593 5.745 1 30 KKEFMN N#Cc1cnc2c(Br)cc(NCc3cnc(-c4ccccc4)[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977471 561752351 /nfs/dbraw/zinc/75/23/51/561752351.db2.gz GZBKHPDSJJYDPP-UHFFFAOYSA-N 0 1 547.819 7.407 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023357862 561761771 /nfs/dbraw/zinc/76/17/71/561761771.db2.gz NPWDRTZQIHHHNK-UHFFFAOYSA-N 0 1 538.504 6.641 1 30 KKEFMN COc1cc(Nc2c3sc(-c4cccc(CN5CCN(C)CC5)n4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357896 561761982 /nfs/dbraw/zinc/76/19/82/561761982.db2.gz BMWQPEVACLMQMF-UHFFFAOYSA-N 0 1 539.492 6.036 1 30 KKEFMN COc1ccc([C@](C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258261 561775107 /nfs/dbraw/zinc/77/51/07/561775107.db2.gz WSNZXUQRDRRYMN-WJOKGBTCSA-N 0 1 532.706 6.379 1 30 KKEFMN COc1ccc([C@](C#N)(CCCN2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258578 561775306 /nfs/dbraw/zinc/77/53/06/561775306.db2.gz NLKKJTURYWKDCH-URAOTHONSA-N 0 1 518.679 6.334 1 30 KKEFMN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(Cc3nn[n-]n3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026402624 561788729 /nfs/dbraw/zinc/78/87/29/561788729.db2.gz CGWJCDGSTFDBEP-KFZUGWGMSA-N 0 1 725.509 5.854 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027180648 561841684 /nfs/dbraw/zinc/84/16/84/561841684.db2.gz IOWSGHOCXOCOON-UUWRZZSWSA-N 0 1 619.784 6.396 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)CN(CC)CC)nc1c2C#N ZINC000027186265 561842547 /nfs/dbraw/zinc/84/25/47/561842547.db2.gz GJNHQDBQPFPVJP-UHFFFAOYSA-N 0 1 508.073 5.291 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)CN(CC)CC)nc1c2Cl ZINC000027186272 561842681 /nfs/dbraw/zinc/84/26/81/561842681.db2.gz XVFSSYSVHOICOH-UHFFFAOYSA-N 0 1 517.508 6.072 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C ZINC000027844245 561885415 /nfs/dbraw/zinc/88/54/15/561885415.db2.gz LYCSRKIBELQQIZ-SWYRRKHMSA-N 0 1 545.509 5.443 1 30 KKEFMN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1 ZINC000028120162 561904383 /nfs/dbraw/zinc/90/43/83/561904383.db2.gz BMAOWXTVCYAPFY-JXMROGBWSA-N 0 1 611.146 6.223 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224430 561907656 /nfs/dbraw/zinc/90/76/56/561907656.db2.gz BNHPIVFPOYQMFP-NDOVAGOESA-N 0 1 669.819 5.917 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224430 561907658 /nfs/dbraw/zinc/90/76/58/561907658.db2.gz BNHPIVFPOYQMFP-NDOVAGOESA-N 0 1 669.819 5.917 1 30 KKEFMN CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224417 561907687 /nfs/dbraw/zinc/90/76/87/561907687.db2.gz BNHPIVFPOYQMFP-YDGBJIGHSA-N 0 1 669.819 5.917 1 30 KKEFMN CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224417 561907689 /nfs/dbraw/zinc/90/76/89/561907689.db2.gz BNHPIVFPOYQMFP-YDGBJIGHSA-N 0 1 669.819 5.917 1 30 KKEFMN NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028397929 561923435 /nfs/dbraw/zinc/92/34/35/561923435.db2.gz YKSKLZDPBLSMIO-UHFFFAOYSA-N 0 1 557.094 5.322 1 30 KKEFMN CC(C)N(CCF)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650007 561945803 /nfs/dbraw/zinc/94/58/03/561945803.db2.gz WBYMJQUHEGVCIO-VBANMALSSA-N 0 1 532.491 6.284 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000029127449 561999835 /nfs/dbraw/zinc/99/98/35/561999835.db2.gz LJJACCSRCFYUJN-BWSGXRDBSA-N 0 1 570.642 5.864 1 30 KKEFMN O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1 ZINC000036222885 562051862 /nfs/dbraw/zinc/05/18/62/562051862.db2.gz OMQQHOOVZKMQNO-UHFFFAOYSA-N 0 1 530.367 6.629 1 30 KKEFMN CCCCCCCCCC(=O)O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271170 562053176 /nfs/dbraw/zinc/05/31/76/562053176.db2.gz IXQPQADYPIEKQC-PSXMRANNSA-N 0 1 620.825 8.504 1 30 KKEFMN COCCNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324431 562055351 /nfs/dbraw/zinc/05/53/51/562055351.db2.gz PTYBAWAKWJULSH-CSEYDVTNSA-N 0 1 564.542 5.950 1 30 KKEFMN CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038143164 562063790 /nfs/dbraw/zinc/06/37/90/562063790.db2.gz MRBWTOADIJUJQN-MHZLTWQESA-O 0 1 540.812 7.836 1 30 KKEFMN FC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c(C2CCC(C(F)(F)F)CC2)c1 ZINC000038157638 562069322 /nfs/dbraw/zinc/06/93/22/562069322.db2.gz NIIAQTBAGJKCOV-UHFFFAOYSA-N 0 1 565.484 7.158 1 30 KKEFMN CC(C)S(=O)(=O)N1CCC2(C[C@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157821 562069396 /nfs/dbraw/zinc/06/93/96/562069396.db2.gz HKIMHHCVNCTDQD-SSEXGKCCSA-N 0 1 596.650 6.770 1 30 KKEFMN N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(CCO)CC3)cc2)c1 ZINC000038157848 562069597 /nfs/dbraw/zinc/06/95/97/562069597.db2.gz UKULPZWRMPMISI-UHFFFAOYSA-N 0 1 520.530 6.149 1 30 KKEFMN N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CCN(C(=O)C4CC4)CC3)cc2)c1 ZINC000038157844 562069622 /nfs/dbraw/zinc/06/96/22/562069622.db2.gz LVYQOLUBUXEEHK-UHFFFAOYSA-N 0 1 544.552 7.094 1 30 KKEFMN CC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1F ZINC000040875809 562082153 /nfs/dbraw/zinc/08/21/53/562082153.db2.gz KVMVGINANFWERF-SSEXGKCCSA-N 0 1 528.624 6.909 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)NCCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043226447 562647127 /nfs/dbraw/zinc/64/71/27/562647127.db2.gz HGARKJQPXZREKL-UHFFFAOYSA-O 0 1 507.717 6.594 1 30 KKEFMN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[nH]n2)n1 ZINC000043273771 562647280 /nfs/dbraw/zinc/64/72/80/562647280.db2.gz XDIKYYFOVGUYKR-DEOSSOPVSA-N 0 1 523.730 6.125 1 30 KKEFMN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366027 562648080 /nfs/dbraw/zinc/64/80/80/562648080.db2.gz DQVVTLBQEYIFRI-CLJLJLNGSA-O 0 1 508.701 6.829 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](OC(C)=O)[C@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043409231 562648284 /nfs/dbraw/zinc/64/82/84/562648284.db2.gz BSTRQKNRIZOUEG-BDYUSTAISA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC ZINC000043411628 562648353 /nfs/dbraw/zinc/64/83/53/562648353.db2.gz ZJDHNOMEMNFHIF-XMMPIXPASA-O 0 1 538.683 5.782 1 30 KKEFMN CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccc(OC(F)F)cc2[nH]1 ZINC000043422846 562648457 /nfs/dbraw/zinc/64/84/57/562648457.db2.gz GVFMUKLWUYYWHU-UHFFFAOYSA-N 0 1 546.768 10.099 1 30 KKEFMN CCCCCCCCCCCCCCCCSC[C@H](CC[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000043872001 562651132 /nfs/dbraw/zinc/65/11/32/562651132.db2.gz VFUBQYOCDHTENH-SANMLTNESA-O 0 1 510.786 7.514 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)CN(C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044305374 562653422 /nfs/dbraw/zinc/65/34/22/562653422.db2.gz HGSUIZSEXOUICE-FMZNEJFNSA-N 0 1 543.663 6.801 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(O)c([C@@H](C)/C=C/c3cc(OC)c(OC)cc3OC)c2)ccc1O ZINC000044351793 562654855 /nfs/dbraw/zinc/65/48/55/562654855.db2.gz FSVGYHVNJVVGFN-YRFFTJPVSA-N 0 1 588.653 6.213 1 30 KKEFMN CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 ZINC000044405405 562656678 /nfs/dbraw/zinc/65/66/78/562656678.db2.gz QXIHRWNPYAGHKM-YWQCZCFRSA-N 0 1 558.509 5.987 1 30 KKEFMN CCCCCCCCCCCCCC[C@@H](COC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000044431150 562657755 /nfs/dbraw/zinc/65/77/55/562657755.db2.gz BRRAOCFWJYNWFK-DQEYMECFSA-O 0 1 512.689 5.310 1 30 KKEFMN N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000049605410 562665870 /nfs/dbraw/zinc/66/58/70/562665870.db2.gz YNOXEAZXTRYBJM-DHZHZOJOSA-N 0 1 548.009 5.380 1 30 KKEFMN COCCNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1 ZINC000049626453 562667244 /nfs/dbraw/zinc/66/72/44/562667244.db2.gz YWMRPGBWDGAIPE-UHFFFAOYSA-N 0 1 574.081 6.337 1 30 KKEFMN CCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762295 562676474 /nfs/dbraw/zinc/67/64/74/562676474.db2.gz OTWPZTWMRCYFEY-UHFFFAOYSA-N 0 1 536.709 8.569 1 30 KKEFMN CCCCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762414 562676533 /nfs/dbraw/zinc/67/65/33/562676533.db2.gz UESVIKXUQPDQCL-UHFFFAOYSA-N 0 1 563.779 8.922 1 30 KKEFMN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(=O)C=C[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049777777 562680539 /nfs/dbraw/zinc/68/05/39/562680539.db2.gz NNBNXABSIDFNHX-PQTLDUSHSA-N 0 1 574.714 5.684 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049780534 562681869 /nfs/dbraw/zinc/68/18/69/562681869.db2.gz NTYZPUMJMCIVES-FNORWQNLSA-N 0 1 541.479 6.690 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[N@H+]1C[C@@H](C)N(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)C[C@@H]1C ZINC000049784920 562683839 /nfs/dbraw/zinc/68/38/39/562683839.db2.gz FDEPNMFPCSRMRB-URLMMPGGSA-N 0 1 568.847 7.750 1 30 KKEFMN CN(Cc1ccccn1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049785935 562684193 /nfs/dbraw/zinc/68/41/93/562684193.db2.gz NCHGUPBSKWZNEA-MNBJERMJSA-N 0 1 642.720 5.499 1 30 KKEFMN C=CCN1CCC(N(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)C(=O)OCc2ccccc2)CC1 ZINC000049942233 562695388 /nfs/dbraw/zinc/69/53/88/562695388.db2.gz KKIYHMXXHRKUEU-HKBQPEDESA-N 0 1 679.677 7.943 1 30 KKEFMN O=C(C=Cc1ccccc1)C=C1N=C(c2ccccc2)N(c2nc3ccc(Sc4ccccc4)cc3[nH]2)C1=O ZINC000051092356 562695853 /nfs/dbraw/zinc/69/58/53/562695853.db2.gz ZXVHHNINDOVVRT-OODLUPFYSA-N 0 1 526.621 6.674 1 30 KKEFMN Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21 ZINC000059769680 562702206 /nfs/dbraw/zinc/70/22/06/562702206.db2.gz BSOYRWMMIWLZGL-UHFFFAOYSA-N 0 1 536.411 7.071 1 30 KKEFMN CCCCCOc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OCCCCC)c(OC)c2)cc1OC ZINC000064426328 562705125 /nfs/dbraw/zinc/70/51/25/562705125.db2.gz KTURVFABRJBUOO-JOBJLJCHSA-N 0 1 508.655 7.097 1 30 KKEFMN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)C[NH3+] ZINC000064539388 562707521 /nfs/dbraw/zinc/70/75/21/562707521.db2.gz PKLLBWYXYIEUSM-MXGNSNOLSA-N 0 1 527.746 5.922 1 30 KKEFMN O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066074014 562709675 /nfs/dbraw/zinc/70/96/75/562709675.db2.gz MGLWDHQYAOYULU-KDBPJZKASA-N 0 1 572.618 5.788 1 30 KKEFMN C[C@H](OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078941 562710543 /nfs/dbraw/zinc/71/05/43/562710543.db2.gz NGYJMTHZTWZBBY-YAZILRTBSA-N 0 1 543.620 6.467 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072126748 562725321 /nfs/dbraw/zinc/72/53/21/562725321.db2.gz LUMJPJWBEVODSH-BPZOKPNZSA-N 0 1 652.729 6.295 1 30 KKEFMN CCCCCCCCCCCCCCCCCCO[C@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000082151123 562739922 /nfs/dbraw/zinc/73/99/22/562739922.db2.gz PDXSGFGFRIPCET-VMPREFPWSA-O 0 1 534.783 8.273 1 30 KKEFMN COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152302 562740037 /nfs/dbraw/zinc/74/00/37/562740037.db2.gz DJTINKKXBIBDGX-ATHMESRBSA-N 0 1 550.651 6.780 1 30 biogenic,in-vitro KKEFMN CC(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2O)cc1 ZINC000084687765 562748988 /nfs/dbraw/zinc/74/89/88/562748988.db2.gz KUGZECDINXUGPV-VGOFMYFVSA-N 0 1 532.438 6.393 1 30 KKEFMN C=CCN(C(=O)Nc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544871 562757976 /nfs/dbraw/zinc/75/79/76/562757976.db2.gz VCKUDWLBUQZBDQ-UHFFFAOYSA-N 0 1 774.350 7.583 1 30 KKEFMN C=CCN(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C)c(F)cc3Cl)CC2)CC1 ZINC000095545349 562758054 /nfs/dbraw/zinc/75/80/54/562758054.db2.gz QQEQAPDANFXSDU-UHFFFAOYSA-N 0 1 811.314 7.101 1 30 KKEFMN C=CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCC[N@@H+]1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)[O-])cs1)C(C)C ZINC000095549110 562759749 /nfs/dbraw/zinc/75/97/49/562759749.db2.gz COUGOXCMDWLIOK-XEXNZUFDSA-N 0 1 784.033 5.739 1 30 KKEFMN C=CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCC[N@H+]1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)[O-])cs1)C(C)C ZINC000095549110 562759750 /nfs/dbraw/zinc/75/97/50/562759750.db2.gz COUGOXCMDWLIOK-XEXNZUFDSA-N 0 1 784.033 5.739 1 30 KKEFMN COc1cc(/C=C/C(=O)OC/C(C)=C/Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)ccc1O ZINC000095557536 562762159 /nfs/dbraw/zinc/76/21/59/562762159.db2.gz OZHIKCIPCFAOPM-LAEAHUGCSA-N 0 1 516.546 5.159 1 30 KKEFMN COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1 ZINC000095574599 562770033 /nfs/dbraw/zinc/77/00/33/562770033.db2.gz GGMRHOZXCIWUMQ-UHFFFAOYSA-N 0 1 591.137 5.062 1 30 KKEFMN Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(C(F)(F)F)cn2)cc1C#N ZINC000095584231 562773185 /nfs/dbraw/zinc/77/31/85/562773185.db2.gz DYQDTPLIGOFYCT-UHFFFAOYSA-N 0 1 534.907 5.014 1 30 KKEFMN CC[NH+]1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1 ZINC000095584843 562773375 /nfs/dbraw/zinc/77/33/75/562773375.db2.gz WXHCJPOGFSZKEX-UHFFFAOYSA-N 0 1 574.610 5.367 1 30 KKEFMN CCNC(=O)c1ccc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)cc1 ZINC000095585110 562773471 /nfs/dbraw/zinc/77/34/71/562773471.db2.gz KIXNTSVRVREMGL-UHFFFAOYSA-N 0 1 516.554 5.102 1 30 KKEFMN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2C#N)cc1 ZINC000095585760 562773714 /nfs/dbraw/zinc/77/37/14/562773714.db2.gz CRHXWMSKZWTNSL-UHFFFAOYSA-N 0 1 581.498 6.467 1 30 KKEFMN C=C(C)n1c2ccccc2n(CCN2CCC(N(C(=O)OCC)c3ccc(Cl)c(Cl)c3)CC2)c1=O ZINC000095593632 562776265 /nfs/dbraw/zinc/77/62/65/562776265.db2.gz QHYUCFPCBINQBH-UHFFFAOYSA-N 0 1 517.457 5.728 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610093 562784190 /nfs/dbraw/zinc/78/41/90/562784190.db2.gz SQNPCQVHVHOWEK-UFDVJVMKSA-N 0 1 754.600 6.079 1 30 KKEFMN COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867174 562789786 /nfs/dbraw/zinc/78/97/86/562789786.db2.gz YTBOMPZNOCTSRG-IASKULOESA-N 0 1 706.909 5.871 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286263 562796118 /nfs/dbraw/zinc/79/61/18/562796118.db2.gz XWNBGDJPEXZSQM-WANLVOGUSA-N 0 1 628.633 6.797 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]([NH3+])Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096902234 562797328 /nfs/dbraw/zinc/79/73/28/562797328.db2.gz CESGTAJRYPBNLY-XCVKZMLLSA-N 0 1 603.888 8.210 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc(C)cc3)c2)cc(Cl)c1O ZINC000096913587 562800326 /nfs/dbraw/zinc/80/03/26/562800326.db2.gz VAAASDNGHKVVMV-UHFFFAOYSA-N 0 1 500.002 6.347 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)N(C[C@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 ZINC000096922499 562801846 /nfs/dbraw/zinc/80/18/46/562801846.db2.gz PXFSPOUKXPESKD-DHUJRADRSA-N 0 1 595.916 11.760 1 30 KKEFMN CN1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934230 562803766 /nfs/dbraw/zinc/80/37/66/562803766.db2.gz PHGAUUZVDGKHDZ-WUYLRVBJSA-N 0 1 557.785 6.347 1 30 KKEFMN Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934417 562803842 /nfs/dbraw/zinc/80/38/42/562803842.db2.gz SEZQFRQWJONHKP-GIKAYFFSSA-N 0 1 575.753 5.687 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934420 562803851 /nfs/dbraw/zinc/80/38/51/562803851.db2.gz QFWIHHFTEQOUPL-IIROPZTFSA-N 0 1 607.751 5.088 1 30 KKEFMN CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12c1ccccc1N(CN1CCN(C)CC1)C2=O ZINC000096934428 562803902 /nfs/dbraw/zinc/80/39/02/562803902.db2.gz HPKUPTMZSBGTGE-REJZOPRKSA-N 0 1 629.632 6.292 1 30 KKEFMN CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934430 562803927 /nfs/dbraw/zinc/80/39/27/562803927.db2.gz ZHNXSOCCIFDPFM-REJZOPRKSA-N 0 1 581.707 6.502 1 30 KKEFMN C=CC[N@@H+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2 ZINC000098209252 562806060 /nfs/dbraw/zinc/80/60/60/562806060.db2.gz BHZUDEPAXPIUNZ-UHFFFAOYSA-N 0 1 594.664 5.838 1 30 in-vitro KKEFMN C=CC[N@H+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2 ZINC000098209252 562806061 /nfs/dbraw/zinc/80/60/61/562806061.db2.gz BHZUDEPAXPIUNZ-UHFFFAOYSA-N 0 1 594.664 5.838 1 30 in-vitro KKEFMN COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)cc2)ccc1O[C@H]1C=C(C)[C@@H](O)C[C@@H]1[C@@H](C)CC(=O)C=C(C)C ZINC000103031297 562814094 /nfs/dbraw/zinc/81/40/94/562814094.db2.gz VLOIRNGZNJWJHV-LXQVCSRVSA-N 0 1 572.698 6.774 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+](C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228668 562818023 /nfs/dbraw/zinc/81/80/23/562818023.db2.gz QJPGJAYOABHBLI-BIZUNTBRSA-N 0 1 536.629 5.470 1 30 KKEFMN Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccncc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103252378 562820430 /nfs/dbraw/zinc/82/04/30/562820430.db2.gz PVIQYTCZPZVYLU-UHFFFAOYSA-N 0 1 519.653 6.281 1 30 KKEFMN N#Cc1c2c(sc1NC(=O)c1cc(OCC[N-]C(=O)C(F)(F)F)ccc1Cl)C[N@H+](Cc1ccccc1)CC2 ZINC000103258789 562821046 /nfs/dbraw/zinc/82/10/46/562821046.db2.gz UPWXBCLSIYAIEY-UHFFFAOYSA-N 0 1 563.001 5.141 1 30 KKEFMN N#Cc1c2c(sc1NC(=O)c1cc(OCC[N-]C(=O)C(F)(F)F)ccc1Cl)C[N@@H+](Cc1ccccc1)CC2 ZINC000103258789 562821047 /nfs/dbraw/zinc/82/10/47/562821047.db2.gz UPWXBCLSIYAIEY-UHFFFAOYSA-N 0 1 563.001 5.141 1 30 KKEFMN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)N1CCNCC1 ZINC000139783579 562832765 /nfs/dbraw/zinc/83/27/65/562832765.db2.gz SZYRPYKICPTEKS-BNWOMLOISA-N 0 1 580.854 6.187 1 30 KKEFMN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C#Cc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)c[nH]1)C(C)C ZINC000150607152 562848067 /nfs/dbraw/zinc/84/80/67/562848067.db2.gz GOWJRPARMDUOAE-CUPIEXAXSA-N 0 1 736.874 5.441 1 30 KKEFMN CC[NH+](CC)CCOc1ccc(C)c(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/[O-])c(OC)c3)c2)c1 ZINC000169324007 562857244 /nfs/dbraw/zinc/85/72/44/562857244.db2.gz JPGKIVLPBZXCEB-KEIPNQJHSA-N 0 1 564.683 6.251 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169323999 562857267 /nfs/dbraw/zinc/85/72/67/562857267.db2.gz NWNMVKAPUWLKJV-FMFFXOCNSA-N 0 1 548.640 5.696 1 30 KKEFMN N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000195244813 562871581 /nfs/dbraw/zinc/87/15/81/562871581.db2.gz JVHITIMLGAKDTF-LJYGITCBSA-N 0 1 713.879 5.300 1 30 KKEFMN CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC)cc3)C3C(=NOC)C2[C@H](c2ccc(OCC)cc2)N[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000195311731 562871653 /nfs/dbraw/zinc/87/16/53/562871653.db2.gz RCWHLIRCAKNUBK-IFPRAJBUSA-N 0 1 649.832 7.988 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccc5)cc4nc32)cc1 ZINC000473153405 562902014 /nfs/dbraw/zinc/90/20/14/562902014.db2.gz BIPYJSJOBVZGPF-PSXMRANNSA-N 0 1 758.924 6.841 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccn5)cc4nc32)cc1 ZINC000473154964 562902288 /nfs/dbraw/zinc/90/22/88/562902288.db2.gz NMOUVAOSEFAXBN-UUWRZZSWSA-N 0 1 759.912 6.236 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473156141 562902471 /nfs/dbraw/zinc/90/24/71/562902471.db2.gz SPMFYUMENBPTJV-GDLZYMKVSA-N 0 1 653.784 5.341 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000653706007 562907688 /nfs/dbraw/zinc/90/76/88/562907688.db2.gz KYFAILDZZVRCNT-JOMNFKBKSA-N 0 1 578.614 5.808 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(F)cc4Cl)nn3)c2)c(OC)c1 ZINC000653731314 562909497 /nfs/dbraw/zinc/90/94/97/562909497.db2.gz ZKNOCYYXWLVXQF-XBXARRHUSA-N 0 1 539.947 5.266 1 30 KKEFMN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630538 565162926 /nfs/dbraw/zinc/16/29/26/565162926.db2.gz KUJGXROLRTYYAR-QURGRASLSA-N 0 1 632.845 8.441 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C(O)=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4nccc(c43)C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631429 565164513 /nfs/dbraw/zinc/16/45/13/565164513.db2.gz IMDFHRRIIPAPIA-MTFQNXCDSA-N 0 1 611.739 5.372 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840736 571745526 /nfs/dbraw/zinc/74/55/26/571745526.db2.gz HEQMDGOBDIGJOC-XMMPIXPASA-N 0 1 509.665 6.025 1 30 endogenous,in-man KKEFMN CCCCCCCCCCC[C@@H](C)CCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148628 717125728 /nfs/dbraw/zinc/12/57/28/717125728.db2.gz FYIGNEKYKBVZFA-VSGBNLITSA-O 0 1 538.771 7.365 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043677249 717129440 /nfs/dbraw/zinc/12/94/40/717129440.db2.gz WDKVCIUTMJTUAM-AREMUKBSSA-O 0 1 510.717 6.587 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC ZINC000059061177 717131087 /nfs/dbraw/zinc/13/10/87/717131087.db2.gz RBJYEKYJPBLOJX-MUUNZHRXSA-O 0 1 594.791 7.343 1 30 in-vitro KKEFMN CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C(F)(F)C(=O)CCCCCCC ZINC000089469728 717137797 /nfs/dbraw/zinc/13/77/97/717137797.db2.gz WCDXHVORDMEIKM-HSZRJFAPSA-O 0 1 530.654 6.384 1 30 KKEFMN C=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188390 717145512 /nfs/dbraw/zinc/14/55/12/717145512.db2.gz SOZUKXUDKQAUFE-HHHXNRCGSA-O 0 1 578.748 6.729 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000299808810 717180448 /nfs/dbraw/zinc/18/04/48/717180448.db2.gz ULLCSSTZNGODKE-YOAXYMDMSA-N 0 1 722.700 5.956 1 30 KKEFMN COc1cc(O)c([C@@H](/C=C/c2ccc(O)cc2)C[C@H](O)CCc2ccccc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000085948883 291971069 /nfs/dbraw/zinc/97/10/69/291971069.db2.gz HDFKJDLKJINYCG-VGCIAUPJSA-N 0 1 550.651 6.889 1 30 biogenic,in-vitro KKEFMN N#Cc1c(=O)[nH]c(-c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000001862571 561679957 /nfs/dbraw/zinc/67/99/57/561679957.db2.gz NMZYLRVTBXWPPS-UHFFFAOYSA-N 0 1 527.462 6.799 1 30 KKEFMN CCCCCCCCCCCCCCC(=O)CCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000014262443 561738760 /nfs/dbraw/zinc/73/87/60/561738760.db2.gz XHRCJQHGNLCWDA-HHHXNRCGSA-O 0 1 538.727 6.298 1 30 KKEFMN COc1cc(Nc2c3sc(-c4ccc(CN5CCN(C)CC5)cn4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357893 561761967 /nfs/dbraw/zinc/76/19/67/561761967.db2.gz IBRPSHUYWHRYQA-UHFFFAOYSA-N 0 1 539.492 6.036 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357931 561761980 /nfs/dbraw/zinc/76/19/80/561761980.db2.gz ADOFRAKFUNLXFZ-UHFFFAOYSA-N 0 1 562.501 5.942 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386815 561784700 /nfs/dbraw/zinc/78/47/00/561784700.db2.gz RLOWWIPAZLWNRL-TUAVJWHBSA-N 0 1 711.575 7.354 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394054 561786352 /nfs/dbraw/zinc/78/63/52/561786352.db2.gz CBVMBZMUENWLBJ-BGOYLOHUSA-N 0 1 713.547 5.935 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396909 561787282 /nfs/dbraw/zinc/78/72/82/561787282.db2.gz QKYWAGUMOSICDJ-SHEWDAGVSA-N 0 1 719.554 7.980 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)NC[C@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398380 561787684 /nfs/dbraw/zinc/78/76/84/561787684.db2.gz FXBKCVLPAPTQEU-HHRVPWHMSA-N 0 1 727.574 6.637 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027097955 561838205 /nfs/dbraw/zinc/83/82/05/561838205.db2.gz HPKCFBBXVSMUKQ-UHFFFAOYSA-N 0 1 635.740 6.108 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@](C)(CC(C)(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109353 561841015 /nfs/dbraw/zinc/84/10/15/561841015.db2.gz AMVRDBMMKMRVFU-BHVANESWSA-N 0 1 647.838 7.174 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C ZINC000027712552 561879878 /nfs/dbraw/zinc/87/98/78/561879878.db2.gz QIZZGWXUNBAICW-UETOGOEVSA-N 0 1 537.626 6.358 1 30 KKEFMN CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)N2CC[NH2+]CC2)(c2ccccc2)OC1=O ZINC000027767194 561884834 /nfs/dbraw/zinc/88/48/34/561884834.db2.gz WUOHYJRFUUNIBQ-LJAQVGFWSA-N 0 1 508.684 5.506 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028087544 561899362 /nfs/dbraw/zinc/89/93/62/561899362.db2.gz JLBKIRLQWICEER-FFPQSLRISA-N 0 1 611.806 6.433 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028087544 561899364 /nfs/dbraw/zinc/89/93/64/561899364.db2.gz JLBKIRLQWICEER-FFPQSLRISA-N 0 1 611.806 6.433 1 30 KKEFMN NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028456247 561923816 /nfs/dbraw/zinc/92/38/16/561923816.db2.gz LWOMEPYLSGEMDX-SSEXGKCCSA-N 0 1 547.099 5.028 1 30 KKEFMN COc1cccc(N=C2C=C(N3CCN(Cc4cc(Cl)ccc4OC)CC3)C3=NO[C@@H]4c5ccccc5C(=O)C2[C@H]34)c1 ZINC000028640439 561942903 /nfs/dbraw/zinc/94/29/03/561942903.db2.gz YGHHTXYMKKFYGD-LXANVCGNSA-N 0 1 583.088 5.679 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000028888028 561977947 /nfs/dbraw/zinc/97/79/47/561977947.db2.gz ZJDFSJYCAFMEGH-UHFFFAOYSA-N 0 1 524.452 5.163 1 30 in-vivo KKEFMN N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)nc1N ZINC000029127013 561999405 /nfs/dbraw/zinc/99/94/05/561999405.db2.gz SUBGOBRHJSIFTB-UHFFFAOYSA-N 0 1 500.606 5.350 1 30 KKEFMN O/N=C(Nc1ccc(-c2ccc(NC(=N/O)/C(=N\O)c3ccccc3)cc2)cc1)\C(=N/O)c1ccccc1 ZINC000031851475 562036467 /nfs/dbraw/zinc/03/64/67/562036467.db2.gz UQUJZHCFKUKAEY-WVMMTVHUSA-N 0 1 508.538 5.510 1 30 KKEFMN CCCCCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@](=O)([O-])O)cc1OC ZINC000036178315 562049670 /nfs/dbraw/zinc/04/96/70/562049670.db2.gz FSCOADFARBASQU-UHFFFAOYSA-N 0 1 508.434 6.025 1 30 KKEFMN CCCCCCCCCCCCCSc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349980 562057980 /nfs/dbraw/zinc/05/79/80/562057980.db2.gz XMOXRGHOOOIJLC-UHFFFAOYSA-N 0 1 501.785 9.099 1 30 KKEFMN CCCCCCCCCCCCC[S@@](=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1 ZINC000036349974 562058026 /nfs/dbraw/zinc/05/80/26/562058026.db2.gz LLAOUPGRBAILMD-BHVANESWSA-N 0 1 517.784 8.114 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN5CCN(C)CC5)cn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858222 562061754 /nfs/dbraw/zinc/06/17/54/562061754.db2.gz QZNLPUUGKSRTEL-UHFFFAOYSA-N 0 1 587.511 5.716 1 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146288 562065208 /nfs/dbraw/zinc/06/52/08/562065208.db2.gz MSDMSQHOLOYMKR-QMRLHJCVSA-N 0 1 600.767 6.685 3 30 KKEFMN Fc1ccc(Cc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc32)cc1F ZINC000038157636 562069248 /nfs/dbraw/zinc/06/92/48/562069248.db2.gz USDZYVNZOTXUIS-UHFFFAOYSA-N 0 1 541.446 6.191 1 30 KKEFMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422351 562075892 /nfs/dbraw/zinc/07/58/92/562075892.db2.gz CNOFNQCCSDASTB-MHZLTWQESA-N 0 1 509.528 5.273 1 30 KKEFMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422134 562075914 /nfs/dbraw/zinc/07/59/14/562075914.db2.gz REJJVGPYBBJSFS-SANMLTNESA-N 0 1 513.491 5.103 1 30 KKEFMN CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C1CCCCC1 ZINC000043060320 562645174 /nfs/dbraw/zinc/64/51/74/562645174.db2.gz AYRLKPIAORWYLE-UHFFFAOYSA-O 0 1 504.757 8.791 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)N(C)C[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000043226778 562647178 /nfs/dbraw/zinc/64/71/78/562647178.db2.gz RBDUYSGXLNQLNB-HHHXNRCGSA-O 0 1 551.770 6.561 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300610 562647434 /nfs/dbraw/zinc/64/74/34/562647434.db2.gz HEGQRCHJCNOFIL-AREMUKBSSA-O 0 1 537.743 6.219 1 30 KKEFMN CCCCCCCCCCCCCCCCCO[C@@H](CNC(=O)CCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043300651 562647537 /nfs/dbraw/zinc/64/75/37/562647537.db2.gz WLKNKSOMISXDOB-NDEPHWFRSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC(C)=O ZINC000043352780 562647953 /nfs/dbraw/zinc/64/79/53/562647953.db2.gz WSVFWYHGDYXRMI-XNMGPUDCSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](OC(C)=O)[C@@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043409227 562648278 /nfs/dbraw/zinc/64/82/78/562648278.db2.gz BSTRQKNRIZOUEG-VPUSJEBWSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834221 562650960 /nfs/dbraw/zinc/65/09/60/562650960.db2.gz AQVQDSLQVFJVBW-AREMUKBSSA-O 0 1 537.743 6.219 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920068 562651250 /nfs/dbraw/zinc/65/12/50/562651250.db2.gz MFNWCMMAUWYLOD-GDLZYMKVSA-O 0 1 550.782 8.190 1 30 KKEFMN Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)N[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044305139 562653348 /nfs/dbraw/zinc/65/33/48/562653348.db2.gz LJXFLWBQBDJZEQ-SGKSMGLDSA-N 0 1 573.736 8.800 1 30 KKEFMN Cc1[nH]n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000044305198 562653370 /nfs/dbraw/zinc/65/33/70/562653370.db2.gz OAWGHDMXHHNCLN-JGCGQSQUSA-N 0 1 587.598 6.756 1 30 KKEFMN Cc1nc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@@H]2c2ccc(OCc3ccccc3)cc2F)cs1 ZINC000044404540 562656459 /nfs/dbraw/zinc/65/64/59/562656459.db2.gz GYIGAWCRGDXXOJ-HKBQPEDESA-N 0 1 583.685 7.332 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(O)c([C@@H](C)/C=C/c3ccc(OC)c(OC)c3)c2)ccc1O ZINC000044417333 562657121 /nfs/dbraw/zinc/65/71/21/562657121.db2.gz JNTVWGHEMUSWQN-WFLIHBRRSA-N 0 1 558.627 6.204 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000045339115 562661532 /nfs/dbraw/zinc/66/15/32/562661532.db2.gz ZACBWFRYQAOOQO-HXUWFJFHSA-N 0 1 503.462 5.859 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339431 562661581 /nfs/dbraw/zinc/66/15/81/562661581.db2.gz ZXVNENVDUDZJOX-FGZHOGPDSA-N 0 1 517.489 6.465 1 30 KKEFMN CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049605167 562665439 /nfs/dbraw/zinc/66/54/39/562665439.db2.gz MNIAYIUILXIONO-DZTJYMNTSA-N 0 1 701.760 9.611 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3ccc(-c4ccc(CN5CCN(C)CC5)cn4)cc32)c(Cl)cc1Cl ZINC000049679533 562668937 /nfs/dbraw/zinc/66/89/37/562668937.db2.gz FKINMQQWMCSSND-UHFFFAOYSA-N 0 1 533.463 5.975 1 30 KKEFMN CCCCCCCCCCCCCCCCNC(=O)[C@H](CSC)NCc1ccc(NC(C)=O)cc1 ZINC000049762077 562676295 /nfs/dbraw/zinc/67/62/95/562676295.db2.gz RKNRTVSHDLQSGU-NDEPHWFRSA-N 0 1 505.813 7.064 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762154 562676377 /nfs/dbraw/zinc/67/63/77/562676377.db2.gz WATYGSXMLVJBSJ-UHFFFAOYSA-N 0 1 564.763 9.349 1 30 KKEFMN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 ZINC000049781175 562682713 /nfs/dbraw/zinc/68/27/13/562682713.db2.gz NAVMROXOMUZBJS-QXUSSCGESA-N 0 1 738.930 5.306 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[N@H+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)[C@@H](C)C1 ZINC000049785038 562683941 /nfs/dbraw/zinc/68/39/41/562683941.db2.gz WOFVAFZQSVMEAF-NDEPHWFRSA-N 0 1 554.820 7.362 1 30 KKEFMN N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)s4)cc3)CC2)nc1 ZINC000049917787 562693878 /nfs/dbraw/zinc/69/38/78/562693878.db2.gz VOBRTDLFNKJHSR-UHFFFAOYSA-N 0 1 544.606 6.566 1 30 KKEFMN CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053243992 562696853 /nfs/dbraw/zinc/69/68/53/562696853.db2.gz AWGQPQQTBVZQGH-UHFFFAOYSA-N 0 1 545.609 5.680 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[NH2+]CCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000058591071 562700391 /nfs/dbraw/zinc/70/03/91/562700391.db2.gz SGFJGMGDKZRDPT-XMMPIXPASA-N 0 1 648.323 5.648 1 30 KKEFMN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@H](NC(=O)C(O)C(F)(F)F)CC(C)(C)O2 ZINC000064474574 562705825 /nfs/dbraw/zinc/70/58/25/562705825.db2.gz CHLLVQZFMABVHW-IRLDBZIGSA-N 0 1 539.381 7.513 1 30 KKEFMN CON=C1C2[C@H](c3ccc(Cl)cc3)N[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 ZINC000064513103 562706311 /nfs/dbraw/zinc/70/63/11/562706311.db2.gz ZOYVCCPWOSGWFJ-IKTFRGFKSA-N 0 1 611.400 9.006 1 30 KKEFMN O=C(/C=C/c1ccccc1Cl)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccccc4Cl)ccc3O)CC2)cc1 ZINC000066074404 562709795 /nfs/dbraw/zinc/70/97/95/562709795.db2.gz DKWCBIKOYHQWNJ-MAEUFBSDSA-N 0 1 597.542 7.813 1 30 KKEFMN N#Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066079920 562710663 /nfs/dbraw/zinc/71/06/63/562710663.db2.gz LUQOKVWRECXXLP-XOIQOYGGSA-N 0 1 619.703 6.395 1 30 KKEFMN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(OCc3ccccc3)cc1)N[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000071317456 562718272 /nfs/dbraw/zinc/71/82/72/562718272.db2.gz OVYLIPNFKQZTKN-XDPXVBSOSA-N 0 1 532.684 7.649 1 30 KKEFMN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122099 562724387 /nfs/dbraw/zinc/72/43/87/562724387.db2.gz JVTWXRYPJBCARC-HJAPBBJSSA-N 0 1 662.743 7.399 1 30 KKEFMN O=C(N[C@@H](CSCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122117 562724400 /nfs/dbraw/zinc/72/44/00/562724400.db2.gz QDFOYTHIYBSDPW-UDSQPJMRSA-N 0 1 708.837 8.090 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122160 562724428 /nfs/dbraw/zinc/72/44/28/562724428.db2.gz ZRCCITPXCNVMEI-MTGWQFNFSA-N 0 1 654.642 7.195 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072123649 562724804 /nfs/dbraw/zinc/72/48/04/562724804.db2.gz VYQKYBSARMHKHV-GDKPVWDHSA-N 0 1 636.652 7.056 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072128661 562726185 /nfs/dbraw/zinc/72/61/85/562726185.db2.gz OPNCJLVXCNERLI-ZYXHGFMWSA-N 0 1 624.907 6.551 1 30 KKEFMN C=CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC=C)cc3)C3C(=NOC)C2[C@H](c2ccc(OCC=C)cc2)N[C@@H]3c2ccc(OCC=C)cc2)cc1 ZINC000072147882 562729949 /nfs/dbraw/zinc/72/99/49/562729949.db2.gz YKPVSBAQZQTZDI-HSKVENIWSA-N 0 1 697.876 8.652 1 30 KKEFMN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc(O)cc(O)c2C(=O)C=Cc2cccc(Br)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170706 562730335 /nfs/dbraw/zinc/73/03/35/562730335.db2.gz GAOHXFQMRGZPCH-GLJHGQBWSA-N 0 1 693.503 5.695 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCc1cn([C@H]2C[C@H]3C=Nc4cc(OCc5ccccc5)c(OC)cc4C(=O)N3C2)nn1 ZINC000072181750 562732785 /nfs/dbraw/zinc/73/27/85/562732785.db2.gz FXDKLLNNEHSECZ-MKIOXTIRSA-N 0 1 685.737 6.227 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc3ccccc3c2)cc1 ZINC000073224431 562736662 /nfs/dbraw/zinc/73/66/62/562736662.db2.gz JJEYLRNMVPXBPE-GDLZYMKVSA-N 0 1 502.570 6.151 1 30 KKEFMN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1 ZINC000073240252 562736840 /nfs/dbraw/zinc/73/68/40/562736840.db2.gz GUEGSLQJUWOOEW-UHFFFAOYSA-N 0 1 579.097 5.434 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)N[C@H]1CCc2cc(O)c(O)c(O)c2-c2ccc(SC)c(=O)cc21 ZINC000073316492 562738061 /nfs/dbraw/zinc/73/80/61/562738061.db2.gz FBZHXZRNIYVAEX-SANMLTNESA-N 0 1 569.808 8.137 1 30 KKEFMN COc1cc(O)c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152305 562740059 /nfs/dbraw/zinc/74/00/59/562740059.db2.gz DJTINKKXBIBDGX-TXUQEAEVSA-N 0 1 550.651 6.780 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCO[C@@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000082152940 562740100 /nfs/dbraw/zinc/74/01/00/562740100.db2.gz PDXSGFGFRIPCET-URLMMPGGSA-O 0 1 534.783 8.273 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)NCCCOc1c(Br)cc(C/C(=N/[O-])C(=O)NCCc2c[nH]c(N)[nH+]2)cc1Br ZINC000095542441 562756751 /nfs/dbraw/zinc/75/67/51/562756751.db2.gz KASOWCQECAIKID-VPSBLXEASA-N 0 1 756.625 7.615 1 30 KKEFMN C=CCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544866 562757978 /nfs/dbraw/zinc/75/79/78/562757978.db2.gz HYXHVVTTXXLAPD-UHFFFAOYSA-N 0 1 824.357 8.462 1 30 KKEFMN COCOc1ccc(/C=C/C(=O)c2c(O)c3c(c4c2O[C@](C)(CCC=C(C)C)C=C4)O[C@@](C)(CCC=C(C)C)C=C3)cc1C(OC)OC ZINC000095589692 562775058 /nfs/dbraw/zinc/77/50/58/562775058.db2.gz XNIKYJHNFKZZHR-RHQKQKGHSA-N 0 1 658.832 9.384 1 30 KKEFMN CCC[NH+](CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc([O-])c(CC=C(C)C)c4O[C@]123 ZINC000095592207 562775854 /nfs/dbraw/zinc/77/58/54/562775854.db2.gz OUGINYRIGWWYBP-WVPKBBIPSA-N 0 1 549.708 5.539 1 30 KKEFMN CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5n[nH]cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000095597123 562777176 /nfs/dbraw/zinc/77/71/76/562777176.db2.gz IVHGBCHHMXTINX-UHFFFAOYSA-N 0 1 558.608 5.254 1 30 KKEFMN CCOC(=O)C1CCN(C(=O)CN2CCN(CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095613393 562786300 /nfs/dbraw/zinc/78/63/00/562786300.db2.gz ARGUIKFIPCGABR-JGVNTJLISA-N 0 1 783.638 7.143 1 30 KKEFMN C=CCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)[nH+]ccc3c2)n1 ZINC000096283224 562794846 /nfs/dbraw/zinc/79/48/46/562794846.db2.gz IIQRNHXHJRSRSM-UHFFFAOYSA-N 0 1 553.619 5.170 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286265 562796090 /nfs/dbraw/zinc/79/60/90/562796090.db2.gz XWNBGDJPEXZSQM-RWCYZESJSA-N 0 1 628.633 6.797 1 30 KKEFMN COc1ccc([C@@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931404 562803226 /nfs/dbraw/zinc/80/32/26/562803226.db2.gz VFAVAUDUAHMOQT-UIOOFZCWSA-N 0 1 534.525 5.241 1 30 KKEFMN COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931407 562803245 /nfs/dbraw/zinc/80/32/45/562803245.db2.gz XMSCMGSFQFTUHZ-SVBPBHIXSA-N 0 1 502.567 5.350 1 30 KKEFMN CN1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCN(C)CC1)C2=O ZINC000096934232 562803769 /nfs/dbraw/zinc/80/37/69/562803769.db2.gz TTYXSPHJZDKSGX-WUYLRVBJSA-N 0 1 572.800 5.109 1 30 KKEFMN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C(=O)O1 ZINC000100769505 562807837 /nfs/dbraw/zinc/80/78/37/562807837.db2.gz WISKNICWMTXQNX-GVYVVWIYSA-N 0 1 584.738 7.460 1 30 KKEFMN CC[C@@H](C)C=CC=CC=CC(O)=CC(=O)C1=C2C=C3C=CN(Cc4ccccc4)C=C3C(=O)[C@]2(C)OC1=O ZINC000102150431 562812736 /nfs/dbraw/zinc/81/27/36/562812736.db2.gz QVHBUTWFXAVRBR-DKCFMEKVSA-N 0 1 509.602 5.747 1 30 KKEFMN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c(C#N)[nH]1 ZINC000147469237 562839385 /nfs/dbraw/zinc/83/93/85/562839385.db2.gz UVNQNQVOCFGZCT-IEZKXTBUSA-N 0 1 607.067 5.932 1 30 KKEFMN CCOC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2C1 ZINC000150223209 562843011 /nfs/dbraw/zinc/84/30/11/562843011.db2.gz UJXTWBDLQAESEI-UHFFFAOYSA-N 0 1 537.664 5.750 1 30 KKEFMN COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc4c3)cc2[nH]1)c1ccccc1 ZINC000150598859 562846937 /nfs/dbraw/zinc/84/69/37/562846937.db2.gz OQYOCXJNKRHPOO-CDBYGCFJSA-N 0 1 778.870 6.361 1 30 KKEFMN CC(C)C#C[C@H](c1ccc(C2(C(F)(F)F)N=N2)cc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169290934 562851841 /nfs/dbraw/zinc/85/18/41/562851841.db2.gz CTIXSYGGXMDSBQ-DQMJNTIXSA-N 0 1 551.531 7.515 1 30 KKEFMN CC(=O)Nc1cccc(C2CCN(Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1 ZINC000169321599 562856671 /nfs/dbraw/zinc/85/66/71/562856671.db2.gz ZVZUAXPVZQOROV-UHFFFAOYSA-N 0 1 557.673 6.965 1 30 KKEFMN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cccc(-c4ncc(-c5cccc(O)c5)o4)c3)ccc2O1 ZINC000169337370 562859988 /nfs/dbraw/zinc/85/99/88/562859988.db2.gz LYNHJTNQYHSIFY-HOQMXEOHSA-N 0 1 533.624 8.227 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000169351874 562863024 /nfs/dbraw/zinc/86/30/24/562863024.db2.gz CYCYTHVGGKTVRT-MXMVYELPSA-N 0 1 671.751 6.013 1 30 KKEFMN CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C[C@]1(C)[C@]2(O)C(C(=O)c1ccccc1)C3=O ZINC000169674470 562864981 /nfs/dbraw/zinc/86/49/81/562864981.db2.gz SEJBFXIKYPRBLV-BIXGDQOPSA-N 0 1 502.695 7.310 1 30 KKEFMN C[Si](C)(C)CC[C@@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000195251549 562871590 /nfs/dbraw/zinc/87/15/90/562871590.db2.gz XCIBTYSKLIBYCP-QWFCFKBJSA-N 0 1 533.576 7.618 1 30 KKEFMN COc1cc(C(=O)O[C@@H](C)OC(=O)NCC(=O)[O-])ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204970005 562874643 /nfs/dbraw/zinc/87/46/43/562874643.db2.gz MOJSOONVBROIBQ-XMXPQZMGSA-N 0 1 761.606 6.554 1 30 KKEFMN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1CN(Cc2ccccc2)[C@]2(c3cccc4cccc(c34)C2=O)[C@]12C(=O)OC[C@H]2O ZINC000205367703 562875270 /nfs/dbraw/zinc/87/52/70/562875270.db2.gz VFLDWUJYKZSUIQ-REECSACCSA-N 0 1 635.801 5.400 1 30 KKEFMN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1nc-2c(C#N)[nH]1 ZINC000223870884 562880204 /nfs/dbraw/zinc/88/02/04/562880204.db2.gz RGSXXHYYBMCKMJ-JHMXWDHMSA-N 0 1 673.073 6.534 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299826320 562883838 /nfs/dbraw/zinc/88/38/38/562883838.db2.gz LOLZQGDDYCKGJI-PZIZLRNASA-N 0 1 605.864 6.483 1 30 KKEFMN COc1cccc(/C=C/C(=O)c2c3c(c(OC)c(C)c2O)[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)C2=O)O3)c1OC ZINC000299839289 562888111 /nfs/dbraw/zinc/88/81/11/562888111.db2.gz SDGCPEHTWUECCG-ITMBBQFKSA-N 0 1 578.621 6.004 1 30 KKEFMN O=C(/C=C/c1cccc(Cl)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1[O-] ZINC000299867236 562894841 /nfs/dbraw/zinc/89/48/41/562894841.db2.gz PZHUIZGODTYVCU-BPWQWNPRSA-N 0 1 602.135 5.149 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)ccc1OCC(=O)Nc1ccccc1 ZINC000299869474 562895323 /nfs/dbraw/zinc/89/53/23/562895323.db2.gz URYCWXMWQPOUPG-FICPWARLSA-N 0 1 634.685 6.476 1 30 KKEFMN CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000377481162 562895896 /nfs/dbraw/zinc/89/58/96/562895896.db2.gz IXLFJLUXTASLGZ-UHFFFAOYSA-O 0 1 579.724 5.084 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000473089066 562897390 /nfs/dbraw/zinc/89/73/90/562897390.db2.gz QSEPGZBCQADHBG-QKMBNCDZSA-N 0 1 703.575 7.783 1 30 KKEFMN C/C1=C\CC(C)(C)/C=C/C(=O)N(Cc2cn(CCOc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)c(O)c3)nn2)/C(C)=C/CC1 ZINC000473168852 562903092 /nfs/dbraw/zinc/90/30/92/562903092.db2.gz LPSMAENIUVTUPX-IMBHLXLESA-N 0 1 622.810 8.027 1 30 KKEFMN CC1(C)O[C@@H]2[C@H](O1)[C@]1(C)C[C@](O)(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCC(C)(C)CC4)c3)C[C@@]2(C)O1 ZINC000473233298 562904569 /nfs/dbraw/zinc/90/45/69/562904569.db2.gz OPOZRFIOYLHLDX-SMVINGRASA-N 0 1 546.668 5.176 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c2)c(OC)c1 ZINC000653724789 562908983 /nfs/dbraw/zinc/90/89/83/562908983.db2.gz UPOZSUJOQQVLKQ-XBXARRHUSA-N 0 1 539.947 5.266 1 30 KKEFMN C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000653846644 562915265 /nfs/dbraw/zinc/91/52/65/562915265.db2.gz YURQYVLOLVWXOA-KQFOGTDGSA-N 0 1 614.590 6.530 1 30 KKEFMN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000653846644 562915266 /nfs/dbraw/zinc/91/52/66/562915266.db2.gz YURQYVLOLVWXOA-KQFOGTDGSA-N 0 1 614.590 6.530 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@H](C(=O)N(CC)CC)C(C)C)nn1)c1ccnc2ccc(OC)cc21 ZINC000653861906 562916052 /nfs/dbraw/zinc/91/60/52/562916052.db2.gz ZATFRZNKJFWJBX-AZNYARLTSA-N 0 1 560.743 5.055 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@H](C(=O)N(CC)CC)C(C)C)nn1)c1ccnc2ccc(OC)cc21 ZINC000653861906 562916053 /nfs/dbraw/zinc/91/60/53/562916053.db2.gz ZATFRZNKJFWJBX-AZNYARLTSA-N 0 1 560.743 5.055 1 30 KKEFMN CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630514 565162861 /nfs/dbraw/zinc/16/28/61/565162861.db2.gz REWIKTMPDQYLDJ-QZQOTICOSA-N 0 1 648.844 7.761 1 30 biogenic,in-vitro KKEFMN C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2)c1)CCc1ccccc1 ZINC000085629952 565163094 /nfs/dbraw/zinc/16/30/94/565163094.db2.gz JXTFQGCRPCDDPK-JAHKIVTCSA-N 0 1 620.834 7.723 1 30 biogenic,in-vitro KKEFMN CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000100781326 574412249 /nfs/dbraw/zinc/41/22/49/574412249.db2.gz WSLGBPCJDUQFND-BBPSKTQQSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000104371414 574412580 /nfs/dbraw/zinc/41/25/80/574412580.db2.gz WSLGBPCJDUQFND-RUCSXZBOSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000082182247 717135396 /nfs/dbraw/zinc/13/53/96/717135396.db2.gz ULLCSSTZNGODKE-WZOHEDGMSA-N 0 1 722.700 5.956 1 30 KKEFMN C=CC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188983 717145510 /nfs/dbraw/zinc/14/55/10/717145510.db2.gz RBNQOFGDVZJUEQ-MUUNZHRXSA-O 0 1 564.765 7.202 1 30 KKEFMN CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2)c1 ZINC000085629962 291931418 /nfs/dbraw/zinc/93/14/18/291931418.db2.gz OJOXKTCFTUPGND-HSDHKRTLSA-N 0 1 586.817 7.671 1 30 biogenic,in-vitro KKEFMN CC(C)(C)c1cc(C=CC(=O)C=C(O)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000001535634 561676805 /nfs/dbraw/zinc/67/68/05/561676805.db2.gz FRLWDHDIQCJLBE-WXUKJITCSA-N 0 1 532.765 8.543 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003936033 561688429 /nfs/dbraw/zinc/68/84/29/561688429.db2.gz AMNMGZROPUZRBO-HXUWFJFHSA-N 0 1 505.478 6.105 1 30 KKEFMN COc1cc(C(C)=O)ccc1OCCCN1CCC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824996 561732837 /nfs/dbraw/zinc/73/28/37/561732837.db2.gz RTXXEQYCOOCZNZ-SANMLTNESA-N 0 1 518.604 6.167 1 30 KKEFMN CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000014947438 561744763 /nfs/dbraw/zinc/74/47/63/561744763.db2.gz YMUNYIHDWCEAKU-UHFFFAOYSA-N 0 1 531.653 6.301 1 30 KKEFMN CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1 ZINC000014947444 561744828 /nfs/dbraw/zinc/74/48/28/561744828.db2.gz OSYZGMFZNVGFEI-UHFFFAOYSA-N 0 1 556.703 7.420 1 30 KKEFMN N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@H](CCc3ccccc3)C2)c(Cl)c1 ZINC000025981851 561763926 /nfs/dbraw/zinc/76/39/26/561763926.db2.gz DZWRYJPRGCJOAS-RUZDIDTESA-N 0 1 532.069 5.147 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026263112 561775787 /nfs/dbraw/zinc/77/57/87/561775787.db2.gz WQZQHTIOKOVIQA-HKBQPEDESA-N 0 1 538.754 7.082 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388052 561784884 /nfs/dbraw/zinc/78/48/84/561784884.db2.gz AIAQAZVHKNKTDU-ONYVQUFMSA-N 0 1 727.574 6.182 1 30 KKEFMN CCOCCCNC(=O)CN1CCN(CC[C@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026401931 561788649 /nfs/dbraw/zinc/78/86/49/561788649.db2.gz PDGGHHMVDHHHGY-BVZFTRBUSA-N 0 1 729.590 6.884 1 30 KKEFMN CCN(CC)CCO/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099669 561838499 /nfs/dbraw/zinc/83/84/99/561838499.db2.gz JNNXNBLIENMIHA-DZFJRQEYSA-N 0 1 522.860 5.992 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)CN(CC)CC)nc1c2Br ZINC000027181104 561841753 /nfs/dbraw/zinc/84/17/53/561841753.db2.gz UKKUUBZCPIEACO-UHFFFAOYSA-N 0 1 561.959 6.182 1 30 KKEFMN CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027320874 561852557 /nfs/dbraw/zinc/85/25/57/561852557.db2.gz HQBZBPOFKJOFHW-UHFFFAOYSA-N 0 1 653.730 6.247 1 30 KKEFMN COc1ccc(-c2c(C#N)c3n(c2CN(C)CCc2ccccn2)c(=O)c(C(=O)OC(C)C)cn3Cc2ccccc2F)cc1 ZINC000027321978 561852755 /nfs/dbraw/zinc/85/27/55/561852755.db2.gz MAZZXZLCOHJYLY-UHFFFAOYSA-N 0 1 607.686 5.470 1 30 KKEFMN [O-]c1c(F)cc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000027877424 561888804 /nfs/dbraw/zinc/88/88/04/561888804.db2.gz ASCFLSSLOPRLGI-UHFFFAOYSA-N 0 1 626.613 6.536 1 30 KKEFMN C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@@]1(C)C5=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C ZINC000028254985 561911339 /nfs/dbraw/zinc/91/13/39/561911339.db2.gz XHQCQLQGORHDHW-RRHRGVEJSA-N 0 1 718.818 7.184 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(O)=CC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000028368771 561917923 /nfs/dbraw/zinc/91/79/23/561917923.db2.gz AYSSFOPFBREXGJ-LTZPMOLBSA-N 0 1 512.775 7.137 1 30 KKEFMN CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OCCN2CCOCC2)oc1=O ZINC000028456281 561923885 /nfs/dbraw/zinc/92/38/85/561923885.db2.gz OLIIPZMNWDUVQC-RXEXTPQTSA-N 0 1 530.662 5.067 1 30 KKEFMN COC(=O)c1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1 ZINC000028818941 561965482 /nfs/dbraw/zinc/96/54/82/561965482.db2.gz FHFNDIVJRLHNNN-UHFFFAOYSA-N 0 1 505.669 5.258 1 30 KKEFMN CN(C)c1nc(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126965 561999192 /nfs/dbraw/zinc/99/91/92/561999192.db2.gz IIHHZZWBKMCFLK-UHFFFAOYSA-N 0 1 528.660 5.833 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000029127260 561999666 /nfs/dbraw/zinc/99/96/66/561999666.db2.gz SBOWTDIQWTXWCU-ZOBSEURRSA-N 0 1 584.669 6.254 1 30 KKEFMN COc1ccccc1CN1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464909 562024092 /nfs/dbraw/zinc/02/40/92/562024092.db2.gz BMFIKSDWRTVGGF-SSEXGKCCSA-N 0 1 732.929 6.144 1 30 KKEFMN CCCCCCCCS(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000036124640 562047465 /nfs/dbraw/zinc/04/74/65/562047465.db2.gz RHGFMQZQYHOZGD-SANMLTNESA-N 0 1 515.716 6.649 1 30 KKEFMN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccc(OC)cc2[nH]1 ZINC000036126970 562047801 /nfs/dbraw/zinc/04/78/01/562047801.db2.gz YTKFYCHTDASIFK-UHFFFAOYSA-N 0 1 524.815 9.896 1 30 KKEFMN CCCCCCCN(CCCCCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331432 562056546 /nfs/dbraw/zinc/05/65/46/562056546.db2.gz RFRIRSXQJRKHGG-UHFFFAOYSA-N 0 1 622.782 8.470 1 30 KKEFMN C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](CO)O1 ZINC000038149170 562065915 /nfs/dbraw/zinc/06/59/15/562065915.db2.gz BFJKGHQRGJNSAY-CATXTZAESA-N 0 1 523.677 5.817 1 30 KKEFMN CN1C[C@H](c2cccc(F)c2)[C@]2(CCC/C(=C\c3cccc(F)c3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000040425437 562076561 /nfs/dbraw/zinc/07/65/61/562076561.db2.gz MJLACLKERGZVIC-BSLASGBDSA-N 0 1 519.591 7.062 1 30 KKEFMN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)C=CN[C@@H]4N)c2)c1 ZINC000103532400 560050956 /nfs/dbraw/zinc/05/09/56/560050956.db2.gz WRTKKIUHOHASEU-RFDDTNRBSA-N 0 1 540.704 6.480 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c2c(=O)cc(O)cc-2o1 ZINC000069482561 560078245 /nfs/dbraw/zinc/07/82/45/560078245.db2.gz QSFMDDWYUYAUEL-UHFFFAOYSA-N 0 1 556.872 11.519 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439653 562648515 /nfs/dbraw/zinc/64/85/15/562648515.db2.gz WBFXLRWAKFNLTK-SANMLTNESA-O 0 1 508.701 7.019 1 30 KKEFMN Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000043199876 562646865 /nfs/dbraw/zinc/64/68/65/562646865.db2.gz UWWUSSGYXCFNCE-LJAQVGFWSA-N 0 1 537.582 6.088 1 30 KKEFMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000043199872 562646883 /nfs/dbraw/zinc/64/68/83/562646883.db2.gz KNYRXFMLHDQTLC-SANMLTNESA-N 0 1 529.946 5.618 1 30 KKEFMN CCCCCCCCCCCCCC[C@H](CSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226655 562647165 /nfs/dbraw/zinc/64/71/65/562647165.db2.gz YHFXIWUSWCMHPO-SXOMAYOGSA-O 0 1 556.811 7.071 1 30 KKEFMN CCCCCCCCCCCCCCCCCO[C@H](CNC(=O)CCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043300653 562647505 /nfs/dbraw/zinc/64/75/05/562647505.db2.gz WLKNKSOMISXDOB-MUUNZHRXSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC ZINC000043307708 562647556 /nfs/dbraw/zinc/64/75/56/562647556.db2.gz FKSJKOCDLVMSAS-NDEPHWFRSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC ZINC000043307710 562647587 /nfs/dbraw/zinc/64/75/87/562647587.db2.gz FKSJKOCDLVMSAS-MUUNZHRXSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCC(=O)N1C(=O)O[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@H]1CCC ZINC000043356579 562647998 /nfs/dbraw/zinc/64/79/98/562647998.db2.gz WDIMHMFQRHBEKD-YADHBBJMSA-O 0 1 507.629 5.263 1 30 KKEFMN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366031 562648055 /nfs/dbraw/zinc/64/80/55/562648055.db2.gz DQVVTLBQEYIFRI-IZZNHLLZSA-O 0 1 508.701 6.829 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@H](C)[N+](C)(C)C)OC ZINC000043379860 562648111 /nfs/dbraw/zinc/64/81/11/562648111.db2.gz WEUZVLQFQLYWEW-NSOVKSMOSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCCO[C@H](C)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409293 562648271 /nfs/dbraw/zinc/64/82/71/562648271.db2.gz KBJYPTKKKLPORU-VPUSJEBWSA-O 0 1 538.727 6.644 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339193 562661557 /nfs/dbraw/zinc/66/15/57/562661557.db2.gz MXMABCVCSRDSMR-LEWJYISDSA-N 0 1 503.462 6.075 1 30 KKEFMN N=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000045496869 562662720 /nfs/dbraw/zinc/66/27/20/562662720.db2.gz ZKGCHTUYVMLBSI-DEOSSOPVSA-N 0 1 519.630 5.066 1 30 KKEFMN N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 ZINC000049605267 562665624 /nfs/dbraw/zinc/66/56/24/562665624.db2.gz BAADBJYUCXFWTI-UHFFFAOYSA-N 0 1 538.577 6.505 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(OCCC=C)c2=O ZINC000049694910 562669963 /nfs/dbraw/zinc/66/99/63/562669963.db2.gz IXTZCPVNWWTXTH-FHPVIJFVSA-N 0 1 642.701 6.912 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(OCCC=C)c2=O ZINC000049694909 562669986 /nfs/dbraw/zinc/66/99/86/562669986.db2.gz IXTZCPVNWWTXTH-SHUZPENHSA-N 0 1 642.701 6.912 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(OCCC=C)c2=O ZINC000049694911 562670020 /nfs/dbraw/zinc/67/00/20/562670020.db2.gz IXTZCPVNWWTXTH-LDNVYYCDSA-N 0 1 642.701 6.912 1 30 KKEFMN CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049723157 562673014 /nfs/dbraw/zinc/67/30/14/562673014.db2.gz REEHVCPDJGTBRM-WOQJSSNBSA-N 0 1 657.880 8.176 1 30 KKEFMN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1 ZINC000049778051 562680869 /nfs/dbraw/zinc/68/08/69/562680869.db2.gz KGRSUMUKTYCXCP-IGMOWHQGSA-N 0 1 751.973 5.225 1 30 in-vitro KKEFMN CN(Cc1cccnc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049785934 562684157 /nfs/dbraw/zinc/68/41/57/562684157.db2.gz FTPSLUIIHZVLSH-LJUMEUDFSA-N 0 1 642.720 5.499 1 30 KKEFMN CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000058492038 562698169 /nfs/dbraw/zinc/69/81/69/562698169.db2.gz DOJHCLMMZBGBQY-DPGDXNODSA-N 0 1 650.824 5.147 1 30 KKEFMN CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000058492038 562698170 /nfs/dbraw/zinc/69/81/70/562698170.db2.gz DOJHCLMMZBGBQY-DPGDXNODSA-N 0 1 650.824 5.147 1 30 KKEFMN C[C@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)cc(-c5cc(F)c(F)c(F)c5)c4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1 ZINC000058669556 562701501 /nfs/dbraw/zinc/70/15/01/562701501.db2.gz DMLPNDZKMRCISV-OLZOCXBDSA-N 0 1 603.489 6.848 1 30 KKEFMN CC(C)N(CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000064470237 562705845 /nfs/dbraw/zinc/70/58/45/562705845.db2.gz PSLHRUILNLJKQN-SNUWEPMUSA-N 0 1 515.048 6.375 1 30 KKEFMN COc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4cc(C(=O)/C=C/c5ccc(OC)cc5)ccc4O)CC3)cc2)cc1 ZINC000066073808 562709560 /nfs/dbraw/zinc/70/95/60/562709560.db2.gz DRHWDGJLEZWABJ-NDILIQOGSA-N 0 1 588.704 6.524 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066074013 562709657 /nfs/dbraw/zinc/70/96/57/562709657.db2.gz BNIVWZDEZCCTSI-KSXKFMOCSA-N 0 1 612.683 6.663 1 30 KKEFMN CCc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066098253 562710912 /nfs/dbraw/zinc/71/09/12/562710912.db2.gz CXMSDVGAPRELOV-FXFMATCTSA-N 0 1 596.709 6.600 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc(C[C@H](O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104432 562711698 /nfs/dbraw/zinc/71/16/98/562711698.db2.gz PLRZDAARMASYET-VWLOTQADSA-N 0 1 520.555 5.419 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066113289 562712213 /nfs/dbraw/zinc/71/22/13/562712213.db2.gz STGWIXIERCOQNX-HFALMFSTSA-N 0 1 623.710 6.465 1 30 KKEFMN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC(O)=NS(C)(=O)=O)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000066114266 562712353 /nfs/dbraw/zinc/71/23/53/562712353.db2.gz XCYGHDKFHXJOSE-IREBYWSLSA-N 0 1 604.854 6.114 1 30 KKEFMN CCCCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2 ZINC000072112597 562722122 /nfs/dbraw/zinc/72/21/22/562722122.db2.gz PQYBXNRMHWLMRW-CZNDPXEESA-N 0 1 632.846 5.412 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121224 562724200 /nfs/dbraw/zinc/72/42/00/562724200.db2.gz IOBRTPZYQGPPNN-SYZVUQBHSA-N 0 1 629.138 7.177 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@@H+](C)CCCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000072129325 562726444 /nfs/dbraw/zinc/72/64/44/562726444.db2.gz IKLNNURAIFQORE-SANMLTNESA-N 0 1 676.377 6.381 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@H+](C)CCCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000072129325 562726443 /nfs/dbraw/zinc/72/64/43/562726443.db2.gz IKLNNURAIFQORE-SANMLTNESA-N 0 1 676.377 6.381 1 30 KKEFMN COc1cc(O)c([C@@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152292 562740031 /nfs/dbraw/zinc/74/00/31/562740031.db2.gz CHMHCJPJPCCBKX-KPCBAFLSSA-N 0 1 566.650 6.486 1 30 KKEFMN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2cc[nH+]c2CC)c1 ZINC000084738812 562751931 /nfs/dbraw/zinc/75/19/31/562751931.db2.gz OTPYHEJTUKIBIA-UHFFFAOYSA-N 0 1 531.700 5.675 1 30 KKEFMN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2cc[nH+]c2CC)c1 ZINC000084738812 562751932 /nfs/dbraw/zinc/75/19/32/562751932.db2.gz OTPYHEJTUKIBIA-UHFFFAOYSA-N 0 1 531.700 5.675 1 30 KKEFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544832 562757920 /nfs/dbraw/zinc/75/79/20/562757920.db2.gz YLMURQOFHMQRRU-PGUFJCEWSA-N 0 1 800.064 7.880 1 30 KKEFMN C=CCN(C(=O)Cc1ccc(C(N)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545347 562758027 /nfs/dbraw/zinc/75/80/27/562758027.db2.gz SYLAELUHIQTVAM-UHFFFAOYSA-N 0 1 798.397 6.080 1 30 KKEFMN O=C(N=S(=O)([O-])c1cccc(Cl)c1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095555808 562761622 /nfs/dbraw/zinc/76/16/22/562761622.db2.gz ZFVQRQOPWCBDOI-UHFFFAOYSA-N 0 1 546.904 5.257 1 30 KKEFMN COCOc1ccc(/C=C/C(=O)c2c(O)c3c(c4c2O[C@@](C)(CCC=C(C)C)C=C4)O[C@](C)(CCC=C(C)C)C=C3)cc1C(OC)OC ZINC000095589693 562775076 /nfs/dbraw/zinc/77/50/76/562775076.db2.gz XNIKYJHNFKZZHR-XUXTWWRISA-N 0 1 658.832 9.384 1 30 KKEFMN CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665540 562788161 /nfs/dbraw/zinc/78/81/61/562788161.db2.gz GCJIQCJGIRTHIS-YNNWKFQXSA-N 0 1 650.845 6.085 1 30 KKEFMN Cc1cnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1 ZINC000096272927 562794359 /nfs/dbraw/zinc/79/43/59/562794359.db2.gz VXKHKPJWTVBJQO-UHFFFAOYSA-N 0 1 500.006 5.322 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286261 562796094 /nfs/dbraw/zinc/79/60/94/562796094.db2.gz XWNBGDJPEXZSQM-QSEFLHEVSA-N 0 1 628.633 6.797 1 30 KKEFMN C[C@]1(CCCC2CCCCC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000096901668 562797117 /nfs/dbraw/zinc/79/71/17/562797117.db2.gz RHVVSBKUUYEASL-NDEPHWFRSA-N 0 1 571.721 5.131 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)c2ccccc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903256 562797890 /nfs/dbraw/zinc/79/78/90/562797890.db2.gz MLYWWRNZSIMANZ-ABJNLAGFSA-N 0 1 598.850 5.221 1 30 KKEFMN C=C1C(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C(C)C1C(=O)CCC(=O)Oc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCC[NH+](C)C)cc2)cc1 ZINC000096910852 562800108 /nfs/dbraw/zinc/80/01/08/562800108.db2.gz LQWRDDJKIBSGJK-MWLOTUDMSA-N 0 1 736.913 9.415 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc(Cl)c1O ZINC000096913589 562800288 /nfs/dbraw/zinc/80/02/88/562800288.db2.gz CSFBOMHDJLGLNE-UHFFFAOYSA-N 0 1 554.865 7.346 1 30 KKEFMN CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928298 562802843 /nfs/dbraw/zinc/80/28/43/562802843.db2.gz HYJUKBJZOYYOGM-UHFFFAOYSA-N 0 1 661.181 7.735 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931406 562803242 /nfs/dbraw/zinc/80/32/42/562803242.db2.gz XMSCMGSFQFTUHZ-MKPDMIMOSA-N 0 1 502.567 5.350 1 30 KKEFMN COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931348 562803247 /nfs/dbraw/zinc/80/32/47/562803247.db2.gz QDCWPWKUIUQGQM-SVBPBHIXSA-N 0 1 504.583 5.442 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931402 562803249 /nfs/dbraw/zinc/80/32/49/562803249.db2.gz VFAVAUDUAHMOQT-CLJLJLNGSA-N 0 1 534.525 5.241 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)c1 ZINC000103271078 562823002 /nfs/dbraw/zinc/82/30/02/562823002.db2.gz YVGAMOOVAPUGFM-AEJPBBMLSA-N 0 1 586.645 6.177 1 30 KKEFMN CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1N=NCc1cccc(C)n1 ZINC000113478333 562826496 /nfs/dbraw/zinc/82/64/96/562826496.db2.gz IWDFRWZGNACPSR-KKVARGDISA-N 0 1 518.609 5.952 1 30 KKEFMN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3ccc(Cl)cc3[nH]2)o1 ZINC000118037631 562830075 /nfs/dbraw/zinc/83/00/75/562830075.db2.gz FGUXNPZAGDXHPG-FQEVSTJZSA-N 0 1 508.987 6.030 1 30 KKEFMN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000226102272 562880985 /nfs/dbraw/zinc/88/09/85/562880985.db2.gz HGVYQVLVRFQQTM-NXQNHFNISA-N 0 1 507.715 6.459 1 30 KKEFMN COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(=O)(=O)c1ccc(C)cc1 ZINC000299826557 562883896 /nfs/dbraw/zinc/88/38/96/562883896.db2.gz NRNDFTUMUBSPDQ-MDWZMJQESA-N 0 1 519.619 5.893 1 30 KKEFMN CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCNCC2)C(=O)C(C)(C)[C@@H]1CC3 ZINC000299841393 562888897 /nfs/dbraw/zinc/88/88/97/562888897.db2.gz ZPAUOAZEFKGGHV-FHZYILRCSA-N 0 1 668.963 8.379 1 30 KKEFMN CCn1ccccc1=NC(=O)c1ccc(NC(=O)c2ccc(C(=O)N=C3C=CC(C(=O)N=c4ccccn4CC)C=C3)cc2)cc1 ZINC000377848833 562896391 /nfs/dbraw/zinc/89/63/91/562896391.db2.gz AZKRPCIFFMAWDX-UHFFFAOYSA-O 0 1 613.698 5.398 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000473083606 562896841 /nfs/dbraw/zinc/89/68/41/562896841.db2.gz BZRVFCKQKGJPNW-VOTNUOTASA-N 0 1 662.739 7.093 1 30 KKEFMN CCCc1cc(C=NN=c2[nH]c3ccccc3s2)cc(C=CC(=O)c2ccc(OC)c(OC)c2)c1O ZINC000473153682 562901999 /nfs/dbraw/zinc/90/19/99/562901999.db2.gz CFZGJVBTRBQPFD-PXEFWWGISA-N 0 1 501.608 6.314 1 30 KKEFMN CCCc1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(C=CC(=O)c2ccc(OC)c(OC)c2)c1O ZINC000473153682 562902000 /nfs/dbraw/zinc/90/20/00/562902000.db2.gz CFZGJVBTRBQPFD-PXEFWWGISA-N 0 1 501.608 6.314 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1cccs1 ZINC000473158369 562902575 /nfs/dbraw/zinc/90/25/75/562902575.db2.gz WEVIFBDWFCTEQZ-NYJIFTTPSA-N 0 1 637.795 8.154 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc(OC)c1OC ZINC000473167937 562903052 /nfs/dbraw/zinc/90/30/52/562903052.db2.gz IRYQUQPAWZECEH-ARHKXJQWSA-N 0 1 670.807 6.930 1 30 KKEFMN COc1ncc(-c2ccc3nccc(C#CC[N@H+]4CCCC[C@@H]4C)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000653691235 562906742 /nfs/dbraw/zinc/90/67/42/562906742.db2.gz MAYAWDJAGLJSLO-FQEVSTJZSA-N 0 1 562.642 5.610 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c(OC)c2)c(OC)c1 ZINC000653729586 562909393 /nfs/dbraw/zinc/90/93/93/562909393.db2.gz KGCUHCVNHXDKJY-ONNFQVAWSA-N 0 1 521.957 5.127 1 30 KKEFMN CC[NH+](CC)CCOC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])c(CC=C(C)C)c5O[C@]431)C2=O ZINC000653757061 562910991 /nfs/dbraw/zinc/91/09/91/562910991.db2.gz DEBASJZOGRXXOJ-ZAOYDLLZSA-N 0 1 729.955 8.070 1 30 KKEFMN C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000653850146 562915465 /nfs/dbraw/zinc/91/54/65/562915465.db2.gz FWJUZWUOETZTNW-USAPXKEJSA-N 0 1 600.563 6.662 1 30 KKEFMN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000653850146 562915466 /nfs/dbraw/zinc/91/54/66/562915466.db2.gz FWJUZWUOETZTNW-USAPXKEJSA-N 0 1 600.563 6.662 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccccc2Cl)nn1)c1ccnc2ccc(OC)cc21 ZINC000653869259 562916344 /nfs/dbraw/zinc/91/63/44/562916344.db2.gz OTMGKLSXPYQLJW-FELKJOBGSA-N 0 1 530.072 5.674 1 30 KKEFMN N#Cc1c2ncnc(N3CCN(Cc4ccccc4)CC3)c2n(C2CCCCCC2)c1C1CCCCCC1 ZINC000653912897 562917745 /nfs/dbraw/zinc/91/77/45/562917745.db2.gz QFADDTASKZIHPQ-UHFFFAOYSA-N 0 1 510.730 6.958 1 30 KKEFMN CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630494 565163052 /nfs/dbraw/zinc/16/30/52/565163052.db2.gz HHRYGWWXKCKYPQ-QYDSVEQESA-N 0 1 690.925 8.440 1 30 biogenic,in-vitro KKEFMN CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000103569922 565197029 /nfs/dbraw/zinc/19/70/29/565197029.db2.gz NPMBGQREVDOWDW-RCFBUISWSA-N 0 1 616.883 8.663 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840681 571745560 /nfs/dbraw/zinc/74/55/60/571745560.db2.gz BVNCTQAYPBVJJU-MUUNZHRXSA-N 0 1 565.773 7.585 1 30 endogenous,in-man KKEFMN CC(C#CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000100781327 574412291 /nfs/dbraw/zinc/41/22/91/574412291.db2.gz WSLGBPCJDUQFND-KSOYIKFVSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000059061169 717131045 /nfs/dbraw/zinc/13/10/45/717131045.db2.gz NYXYISVRSYAJDW-RUZDIDTESA-O 0 1 552.710 6.173 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCC[C@@H](C)COC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731367 717132370 /nfs/dbraw/zinc/13/23/70/717132370.db2.gz CIVAIADZNGBFHP-XRKRLSELSA-O 0 1 566.781 7.282 1 30 in-vitro KKEFMN CCCCCCCCCCCCCC[C@H](COC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000085568789 717136611 /nfs/dbraw/zinc/13/66/11/717136611.db2.gz BRRAOCFWJYNWFK-JWQCQUIFSA-O 0 1 512.689 5.310 1 30 KKEFMN C=CC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100310019 717142999 /nfs/dbraw/zinc/14/29/99/717142999.db2.gz FZTHXYOLVRRAMJ-AREMUKBSSA-O 0 1 536.711 6.422 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC ZINC000102188926 717145486 /nfs/dbraw/zinc/14/54/86/717145486.db2.gz XOMXEVYXKNFHHF-MUUNZHRXSA-O 0 1 566.781 7.426 1 30 KKEFMN CCCCCCCCCCCCCCCCCCO[C@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102189239 717145533 /nfs/dbraw/zinc/14/55/33/717145533.db2.gz VYBWOPPMVACYIJ-HHHXNRCGSA-O 0 1 524.744 7.119 1 30 KKEFMN CCCCCCCCCCCCCCCCOCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014087998 561736106 /nfs/dbraw/zinc/73/61/06/561736106.db2.gz KALMFCKKFCXIIR-HHHXNRCGSA-O 0 1 538.727 6.646 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CCO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014088004 561736128 /nfs/dbraw/zinc/73/61/28/561736128.db2.gz CBKKGTNNESDEPW-HHHXNRCGSA-O 0 1 538.727 6.646 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(OCCCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000014944631 561742521 /nfs/dbraw/zinc/74/25/21/561742521.db2.gz NSUVVSKQZKQXTP-UHFFFAOYSA-N 0 1 531.440 5.665 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(c6ccccc6)CC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014951776 561746255 /nfs/dbraw/zinc/74/62/55/561746255.db2.gz HBMCAYMASSWIBL-UHFFFAOYSA-N 0 1 614.533 7.756 1 30 KKEFMN CN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000019365759 561758579 /nfs/dbraw/zinc/75/85/79/561758579.db2.gz PTXZTKDVPNPMOG-LQKURTRISA-N 0 1 527.481 5.735 1 30 KKEFMN CN1CCN(Cn2nc(COc3ccccc3Cl)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000022033556 561758889 /nfs/dbraw/zinc/75/88/89/561758889.db2.gz GUSWDCBTAXNDPT-FJEPWZHXSA-N 0 1 591.952 6.300 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc32)c(Cl)cc1Cl ZINC000023254623 561761416 /nfs/dbraw/zinc/76/14/16/561761416.db2.gz XYLOWGGIQOWLJG-UHFFFAOYSA-N 0 1 566.489 5.953 1 30 KKEFMN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 ZINC000026375962 561781905 /nfs/dbraw/zinc/78/19/05/561781905.db2.gz FZOPOAUKSIMGRQ-UHFFFAOYSA-N 0 1 594.799 5.248 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026395542 561786767 /nfs/dbraw/zinc/78/67/67/561786767.db2.gz DHQPHHROSYZCMG-ZHIUHAEGSA-N 0 1 713.547 6.200 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Br)c1sc(NC(=O)CN(CC)CC)nc1c2Cl ZINC000027109988 561841419 /nfs/dbraw/zinc/84/14/19/561841419.db2.gz YZGKGEAJWZTAFP-UHFFFAOYSA-N 0 1 561.959 6.182 1 30 KKEFMN O=[N+]([O-])c1c(Cl)c(Cl)n(CC#CI)c1Cc1cc(Cl)cc(Cl)c1O ZINC000027644224 561875685 /nfs/dbraw/zinc/87/56/85/561875685.db2.gz FDIPSEAINOLEEF-UHFFFAOYSA-N 0 1 519.937 5.702 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCCC)c3ccccc3)c2)C[C@H]1C ZINC000027716160 561880242 /nfs/dbraw/zinc/88/02/42/561880242.db2.gz PYRIRIZREDWKPG-SZZWIKJPSA-N 0 1 511.710 6.509 1 30 KKEFMN CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028013327 561896748 /nfs/dbraw/zinc/89/67/48/561896748.db2.gz WWLFYENFGVFYOB-HTGHOQDLSA-N 0 1 571.741 5.509 1 30 KKEFMN CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028013327 561896749 /nfs/dbraw/zinc/89/67/49/561896749.db2.gz WWLFYENFGVFYOB-HTGHOQDLSA-N 0 1 571.741 5.509 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028014840 561897158 /nfs/dbraw/zinc/89/71/58/561897158.db2.gz QXILTVSZVUBYFU-YFWLMSIWSA-N 0 1 585.768 5.899 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028014840 561897160 /nfs/dbraw/zinc/89/71/60/561897160.db2.gz QXILTVSZVUBYFU-YFWLMSIWSA-N 0 1 585.768 5.899 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020265 561898437 /nfs/dbraw/zinc/89/84/37/561898437.db2.gz OLUONKODHNDKJM-HQRWHSCBSA-N 0 1 585.768 5.899 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020265 561898439 /nfs/dbraw/zinc/89/84/39/561898439.db2.gz OLUONKODHNDKJM-HQRWHSCBSA-N 0 1 585.768 5.899 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028097206 561900927 /nfs/dbraw/zinc/90/09/27/561900927.db2.gz JLQAWCSYGCHXFR-XWHDRLKKSA-N 0 1 615.794 5.907 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028097206 561900929 /nfs/dbraw/zinc/90/09/29/561900929.db2.gz JLQAWCSYGCHXFR-XWHDRLKKSA-N 0 1 615.794 5.907 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225580 561908010 /nfs/dbraw/zinc/90/80/10/561908010.db2.gz YFIFXXYJJRIEKS-PHKYHQSDSA-N 0 1 625.766 5.900 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225580 561908012 /nfs/dbraw/zinc/90/80/12/561908012.db2.gz YFIFXXYJJRIEKS-PHKYHQSDSA-N 0 1 625.766 5.900 1 30 KKEFMN Oc1c(I)cc(/C=N/Oc2cc(Cl)cc(Cl)c2)cc1I ZINC000028523044 561929838 /nfs/dbraw/zinc/92/98/38/561929838.db2.gz DNZXGRDNSIMYKB-NGYBGAFCSA-N 0 1 533.918 5.321 1 30 KKEFMN N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1 ZINC000028529469 561934172 /nfs/dbraw/zinc/93/41/72/561934172.db2.gz UJDYILMGWZMRPM-UHFFFAOYSA-N 0 1 535.475 5.638 1 30 KKEFMN COc1cc(Nc2c3sc(-c4ccc(N5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637670 561941785 /nfs/dbraw/zinc/94/17/85/561941785.db2.gz MDUGXRANLRNWJF-UHFFFAOYSA-N 0 1 524.477 6.646 1 30 KKEFMN COc1cc(Nc2c3sc(-c4ccccc4N4CCN(C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637962 561941940 /nfs/dbraw/zinc/94/19/40/561941940.db2.gz YADNNYTWVYDBNX-UHFFFAOYSA-N 0 1 524.477 6.646 1 30 KKEFMN CCOc1cc2c(cc1C#CCCN1CCN(C)CC1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000028888081 561978043 /nfs/dbraw/zinc/97/80/43/561978043.db2.gz VKGWONFLJDZUKM-UHFFFAOYSA-N 0 1 538.479 5.553 1 30 KKEFMN C[C@@H](O[C@@H]1CN(C(=O)NCc2c[nH]nn2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961734 561984452 /nfs/dbraw/zinc/98/44/52/561984452.db2.gz LQPLOBIHGCTPJW-HBUDHLSFSA-N 0 1 545.459 5.437 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000029127448 561999744 /nfs/dbraw/zinc/99/97/44/561999744.db2.gz IFVRGFMZYKIFQI-YUAYGMJFSA-N 0 1 556.615 5.474 1 30 KKEFMN COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC ZINC000029329231 562013590 /nfs/dbraw/zinc/01/35/90/562013590.db2.gz AKLJLFUKFIPLSF-IZLXSDGUSA-N 0 1 573.763 5.203 1 30 KKEFMN CSC(CCCCCCCCCC(=O)CC(C)=C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)(SC)SC ZINC000029342413 562015467 /nfs/dbraw/zinc/01/54/67/562015467.db2.gz IIDAUMFWDDMNJW-GXGKPXFUSA-N 0 1 606.957 6.057 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(C)C ZINC000036176677 562049384 /nfs/dbraw/zinc/04/93/84/562049384.db2.gz VRBRGHOCXOVDKR-SANMLTNESA-O 0 1 521.744 6.838 1 30 KKEFMN CCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@](=O)([O-])O)cc1Br ZINC000036178232 562049675 /nfs/dbraw/zinc/04/96/75/562049675.db2.gz GCTZIVJBMHYJOP-UHFFFAOYSA-N 0 1 515.223 5.608 1 30 KKEFMN O=c1cc(-c2ccccc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1 ZINC000036222898 562051847 /nfs/dbraw/zinc/05/18/47/562051847.db2.gz QWUFMTBYPAMVOW-UHFFFAOYSA-N 0 1 514.418 7.063 1 30 KKEFMN CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C ZINC000036330841 562056053 /nfs/dbraw/zinc/05/60/53/562056053.db2.gz QFDHABIXDNYFTN-UHFFFAOYSA-N 0 1 535.802 7.158 1 30 KKEFMN CCCCCCCCCCCCC[S@](=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1 ZINC000036349977 562057932 /nfs/dbraw/zinc/05/79/32/562057932.db2.gz LLAOUPGRBAILMD-PSXMRANNSA-N 0 1 517.784 8.114 1 30 KKEFMN CCCCCCCCCCCCCCCCSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143141 562063806 /nfs/dbraw/zinc/06/38/06/562063806.db2.gz BXWFBXZXSGLVPU-SANMLTNESA-O 0 1 526.785 7.446 1 30 KKEFMN CCCCCCCCCCC[C@H](C)CCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148629 562065756 /nfs/dbraw/zinc/06/57/56/562065756.db2.gz FYIGNEKYKBVZFA-WUFINQPMSA-O 0 1 538.771 7.365 1 30 KKEFMN CC(C)S(=O)(=O)N1CCC2(C[C@@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157822 562069378 /nfs/dbraw/zinc/06/93/78/562069378.db2.gz HKIMHHCVNCTDQD-PMERELPUSA-N 0 1 596.650 6.770 1 30 KKEFMN CN(C)C(=O)N1CCC2(C[C@@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157826 562069463 /nfs/dbraw/zinc/06/94/63/562069463.db2.gz RDLMPEHXGRIGLG-PMERELPUSA-N 0 1 561.583 6.713 1 30 KKEFMN CC(=O)N1c2cccc(Br)c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Cl)cc1Cl ZINC000040880505 562082583 /nfs/dbraw/zinc/08/25/83/562082583.db2.gz VVIUAAZLFIQDEI-JOCHJYFZSA-N 0 1 508.243 6.919 1 30 KKEFMN CC[NH+]=C(Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccc(C(=O)[O-])cc1 ZINC000040880339 562082630 /nfs/dbraw/zinc/08/26/30/562082630.db2.gz QTONCWQHVNLDEI-UHFFFAOYSA-N 0 1 523.658 7.102 1 30 KKEFMN Cc1cccc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@@H]2c2ccc(OCc3ccccc3)cc2F)n1 ZINC000042803519 562088207 /nfs/dbraw/zinc/08/82/07/562088207.db2.gz QIRFXOXAHTWAEQ-XIFFEERXSA-N 0 1 577.656 7.271 1 30 KKEFMN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4nccc(c43)C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631518 560067966 /nfs/dbraw/zinc/06/79/66/560067966.db2.gz PVPFGEYUBVRBIH-JUKUECOXSA-N 0 1 595.740 6.402 1 30 biogenic,in-vitro KKEFMN CC(C)(O)Cc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(OCCCC(F)(F)F)cc3c2c1 ZINC000043153506 562646424 /nfs/dbraw/zinc/64/64/24/562646424.db2.gz OGFOTZYMNNEYTA-UHFFFAOYSA-N 0 1 542.561 7.314 1 30 KKEFMN Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000043199877 562646858 /nfs/dbraw/zinc/64/68/58/562646858.db2.gz UWWUSSGYXCFNCE-GDLZYMKVSA-N 0 1 537.582 6.088 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCCC[N+](C)(C)C)OC(C)=O ZINC000044280480 562652843 /nfs/dbraw/zinc/65/28/43/562652843.db2.gz IDQJOCIVBCCEKL-MHZLTWQESA-O 0 1 538.727 6.646 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3ccccn3)[C@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044350832 562654392 /nfs/dbraw/zinc/65/43/92/562654392.db2.gz NAKITUDSMWGHOD-YTTGMZPUSA-N 0 1 563.629 6.962 1 30 KKEFMN COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)c([O-])c3)CC2)ccc2c1CCCC2 ZINC000045230567 562659638 /nfs/dbraw/zinc/65/96/38/562659638.db2.gz LXIOIASARXGYCS-UHFFFAOYSA-N 0 1 537.704 6.208 1 30 KKEFMN C=CCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC=C)c(OC)c1)[C@H](CO)O3)c(OCC=C)c2=O ZINC000049695273 562670338 /nfs/dbraw/zinc/67/03/38/562670338.db2.gz KDXYXPWYWXCHPO-BHDXBOSCSA-N 0 1 600.620 5.742 1 30 KKEFMN CN(Cc1ccncc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049793243 562684644 /nfs/dbraw/zinc/68/46/44/562684644.db2.gz ZOQVYJSVLWGTGV-MNBJERMJSA-N 0 1 642.720 5.499 1 30 KKEFMN Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1nccc2N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000049793730 562685120 /nfs/dbraw/zinc/68/51/20/562685120.db2.gz AWYQPFBZFZNCSS-UHBFCERESA-N 0 1 628.693 5.156 1 30 KKEFMN CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C ZINC000049898246 562692334 /nfs/dbraw/zinc/69/23/34/562692334.db2.gz LDPYVKFJOVARIE-XSSVDAJESA-N 0 1 598.872 7.062 1 30 KKEFMN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1 ZINC000049898546 562692639 /nfs/dbraw/zinc/69/26/39/562692639.db2.gz LBDOOMDUIFCAPU-LOTZCKLESA-N 0 1 665.834 8.709 3 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053226403 562696556 /nfs/dbraw/zinc/69/65/56/562696556.db2.gz UACUZFLIYJYCDM-UHFFFAOYSA-N 0 1 545.609 5.680 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@H](C)C[N+](C)(C)C)OC(C)=O ZINC000058487155 562698134 /nfs/dbraw/zinc/69/81/34/562698134.db2.gz LXVWPHASFWIRIS-XNMGPUDCSA-O 0 1 538.727 6.644 1 30 KKEFMN C[C@@H]1CN(c2ncc([C@@H](O)c3ccccc3)cc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)cc(-c3cc(F)c(F)c(F)c3)c2[nH]1 ZINC000058678291 562701529 /nfs/dbraw/zinc/70/15/29/562701529.db2.gz RXMCLQUJNXPEIY-HJWYETAXSA-N 0 1 665.560 7.877 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@H+](C)Cc2ccc([O-])c(I)c2)C(C)C)cc1OC ZINC000064373225 562704861 /nfs/dbraw/zinc/70/48/61/562704861.db2.gz SPNOGNDTROPOFG-DEOSSOPVSA-N 0 1 522.427 5.344 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@@H+](C)Cc2ccc([O-])c(I)c2)C(C)C)cc1OC ZINC000064373225 562704862 /nfs/dbraw/zinc/70/48/62/562704862.db2.gz SPNOGNDTROPOFG-DEOSSOPVSA-N 0 1 522.427 5.344 1 30 KKEFMN O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1O ZINC000064499207 562706004 /nfs/dbraw/zinc/70/60/04/562706004.db2.gz IZZMELFGJZOSLO-DEDYPNTBSA-N 0 1 522.214 5.615 1 30 KKEFMN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccc5c(c4)OCO5)ccc3O)CC2)cc1 ZINC000066073809 562709571 /nfs/dbraw/zinc/70/95/71/562709571.db2.gz JXMMACBMWISWRL-NULWQCFISA-N 0 1 616.670 5.964 1 30 KKEFMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(OCc2ccccc2)c(Cl)c1 ZINC000066073940 562709630 /nfs/dbraw/zinc/70/96/30/562709630.db2.gz KYABFOTZZRQAMR-GDLZYMKVSA-N 0 1 501.026 7.082 1 30 KKEFMN O=C(Nc1ccc(C2SC(=Nc3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000066076761 562710175 /nfs/dbraw/zinc/71/01/75/562710175.db2.gz AZJAWPAXSMFOJB-JGIWYWAVSA-N 0 1 515.566 6.672 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076755 562710181 /nfs/dbraw/zinc/71/01/81/562710181.db2.gz DMEGNLHGQOTMBB-AEJPBBMLSA-N 0 1 586.645 6.177 1 30 KKEFMN C[C@@H](OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078938 562710494 /nfs/dbraw/zinc/71/04/94/562710494.db2.gz NGYJMTHZTWZBBY-KSJPMKFTSA-N 0 1 543.620 6.467 1 30 KKEFMN O=C(/C=C/c1ccco1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccco4)ccc3O)CC2)cc1 ZINC000066078815 562710520 /nfs/dbraw/zinc/71/05/20/562710520.db2.gz TTYDHUAQPUMTSY-IFQMDVHZSA-N 0 1 508.574 5.693 1 30 KKEFMN O=C(CCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078946 562710536 /nfs/dbraw/zinc/71/05/36/562710536.db2.gz FYJAQQRWORNBHT-ZIXXGRHBSA-N 0 1 513.594 6.494 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1 ZINC000066080540 562710752 /nfs/dbraw/zinc/71/07/52/562710752.db2.gz UWGFVFJXJVGVSC-SHSOPIRRSA-N 0 1 619.703 6.586 1 30 KKEFMN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097372 562710795 /nfs/dbraw/zinc/71/07/95/562710795.db2.gz VBIWNEWXJJXTHW-GOQAJJCZSA-N 0 1 596.684 6.095 1 30 KKEFMN Cn1cccc1/C=C/C(=O)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccn4C)ccc3O)CC2)cc1 ZINC000066098200 562710926 /nfs/dbraw/zinc/71/09/26/562710926.db2.gz LEICROFHFSWGQR-WSGPNKEYSA-N 0 1 534.660 5.184 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1 ZINC000066113276 562712175 /nfs/dbraw/zinc/71/21/75/562712175.db2.gz XXMPJCWBUFAROG-LVEJSCQISA-N 0 1 598.660 5.374 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1 ZINC000066113286 562712215 /nfs/dbraw/zinc/71/22/15/562712215.db2.gz JBASSPJAUARRMB-AECXEXDASA-N 0 1 597.672 5.979 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000071294607 562716944 /nfs/dbraw/zinc/71/69/44/562716944.db2.gz QCZWQOGESRTBEL-DAKVPFIOSA-N 0 1 540.833 5.409 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072121229 562724188 /nfs/dbraw/zinc/72/41/88/562724188.db2.gz XWLSKCIPGLJLDY-UNLMAVKKSA-N 0 1 653.761 5.874 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121227 562724196 /nfs/dbraw/zinc/72/41/96/562724196.db2.gz RIHAMLUTADYJPG-LZSLGAFISA-N 0 1 645.741 7.072 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000072129321 562726424 /nfs/dbraw/zinc/72/64/24/562726424.db2.gz XCZSSXHURZNHDW-VWLOTQADSA-N 0 1 662.350 5.991 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(CC(C)C)cc2)cc1 ZINC000073224428 562736642 /nfs/dbraw/zinc/73/66/42/562736642.db2.gz LPLFUPNGUCHTFA-LJAQVGFWSA-N 0 1 508.618 6.196 1 30 KKEFMN CCCCCCCCCCCCCCCCCCNC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cn1 ZINC000073329836 562738124 /nfs/dbraw/zinc/73/81/24/562738124.db2.gz NUIHHPQLONPGFO-JGCGQSQUSA-N 0 1 523.806 7.908 1 30 KKEFMN COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152296 562740034 /nfs/dbraw/zinc/74/00/34/562740034.db2.gz CHMHCJPJPCCBKX-ZMWVNLCDSA-N 0 1 566.650 6.486 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCCN4CCOCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082165299 562741432 /nfs/dbraw/zinc/74/14/32/562741432.db2.gz MKEUGKLYUYKEDF-MQSNAJSOSA-N 0 1 650.857 5.676 1 30 KKEFMN CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000084652158 562746434 /nfs/dbraw/zinc/74/64/34/562746434.db2.gz GCQJMAWCJXPWDH-UHFFFAOYSA-N 0 1 530.665 6.906 1 30 KKEFMN O=C(/C=C/c1c(F)cccc1Cl)c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1O ZINC000084688715 562749252 /nfs/dbraw/zinc/74/92/52/562749252.db2.gz KWFHBHKUICMVMP-ZHACJKMWSA-N 0 1 542.792 6.062 1 30 KKEFMN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@@H](NC(=O)C(O)C(F)(F)F)CC(C)(C)O2 ZINC000089821321 562753672 /nfs/dbraw/zinc/75/36/72/562753672.db2.gz CHLLVQZFMABVHW-RBBKRZOGSA-N 0 1 539.381 7.513 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541432 562756101 /nfs/dbraw/zinc/75/61/01/562756101.db2.gz QZJRHSQLPCOJGA-AGPGCDGQSA-N 0 1 741.601 6.715 1 30 KKEFMN C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544823 562757888 /nfs/dbraw/zinc/75/78/88/562757888.db2.gz XAVAKXBHLNLEGI-UHFFFAOYSA-N 0 1 839.368 8.567 1 30 KKEFMN C=CCN(C(=O)NCc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544872 562757934 /nfs/dbraw/zinc/75/79/34/562757934.db2.gz LFHKWTOUOBLZRV-UHFFFAOYSA-N 0 1 788.377 7.260 1 30 KKEFMN C=CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544864 562757945 /nfs/dbraw/zinc/75/79/45/562757945.db2.gz KDFIICMZEQMNTJ-UHFFFAOYSA-N 0 1 849.463 6.952 1 30 KKEFMN C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544901 562757986 /nfs/dbraw/zinc/75/79/86/562757986.db2.gz APZBZVHKLFMHLS-UHFFFAOYSA-N 0 1 838.384 8.140 1 30 KKEFMN O=C(N=S(=O)([O-])c1ccc(Cl)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095554454 562761324 /nfs/dbraw/zinc/76/13/24/562761324.db2.gz LKFICSFQSQYFJF-UHFFFAOYSA-N 0 1 546.904 5.257 1 30 KKEFMN COCOc1ccc(/C=C/C(=O)c2c(O)c3c(c4c2O[C@@](C)(CCC=C(C)C)C=C4)O[C@@](C)(CCC=C(C)C)C=C3)cc1C(OC)OC ZINC000095589694 562775071 /nfs/dbraw/zinc/77/50/71/562775071.db2.gz XNIKYJHNFKZZHR-KSUYVCCASA-N 0 1 658.832 9.384 1 30 KKEFMN CCCC[NH+](CCCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O[C@]123 ZINC000095591910 562775791 /nfs/dbraw/zinc/77/57/91/562775791.db2.gz WUYJKWZMMYZKMU-HOJSOAMMSA-N 0 1 577.762 6.319 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(-c3ccccc3)c2c1 ZINC000095597554 562777260 /nfs/dbraw/zinc/77/72/60/562777260.db2.gz ZCVSFAMUZKLEDA-UHFFFAOYSA-N 0 1 608.668 6.352 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N[C@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608039 562783303 /nfs/dbraw/zinc/78/33/03/562783303.db2.gz KHVZJHSTPBSVMD-RYOLGZDHSA-N 0 1 759.619 8.145 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(=O)[O-])c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273107 562794398 /nfs/dbraw/zinc/79/43/98/562794398.db2.gz FHYGQTXLSUSDHS-FQFMIMTMSA-N 0 1 604.456 7.069 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273106 562794427 /nfs/dbraw/zinc/79/44/27/562794427.db2.gz ZBFIMRGNCSUEQT-FQFMIMTMSA-N 0 1 604.456 7.069 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)c2ccccc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903280 562797880 /nfs/dbraw/zinc/79/78/80/562797880.db2.gz MLYWWRNZSIMANZ-UQTXBLIXSA-N 0 1 598.850 5.221 1 30 KKEFMN O=C(Cn1c[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc([O-])cc1 ZINC000096915837 562801122 /nfs/dbraw/zinc/80/11/22/562801122.db2.gz HRXMJRBIRXRYPY-UMSFTDKQSA-O 0 1 509.585 7.054 1 30 KKEFMN COc1ccc([C@@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931354 562803234 /nfs/dbraw/zinc/80/32/34/562803234.db2.gz SEGBEXLBZNQFNH-UIOOFZCWSA-N 0 1 534.609 5.451 1 30 KKEFMN N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100764717 562807729 /nfs/dbraw/zinc/80/77/29/562807729.db2.gz MKFMCZXWZFBAFX-VWLOTQADSA-N 0 1 504.608 5.219 1 30 KKEFMN CCOC(=O)/C=C/COc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OC/C=C/C(=O)OCC)c(OC)c2)cc1 ZINC000103030288 562814108 /nfs/dbraw/zinc/81/41/08/562814108.db2.gz KTXLSZKKTIFMNC-JTXOWMSCSA-N 0 1 562.615 5.429 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169323997 562857264 /nfs/dbraw/zinc/85/72/64/562857264.db2.gz CIOXXYOXGNMAOW-KEIPNQJHSA-N 0 1 562.667 6.086 1 30 KKEFMN COc1c(C#CCN(C)C)cc2c(OS(=O)(=O)c3ccc(C)cc3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc2c1C ZINC000169349092 562862437 /nfs/dbraw/zinc/86/24/37/562862437.db2.gz YHXCSHUZYZXCIV-UHFFFAOYSA-N 0 1 644.746 5.455 1 30 KKEFMN N#Cc1ccccc1N1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)nc3c2)CC1 ZINC000169352522 562863135 /nfs/dbraw/zinc/86/31/35/562863135.db2.gz OVAHOTPTGMFMEV-UHFFFAOYSA-N 0 1 511.589 5.677 1 30 KKEFMN O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1[O-] ZINC000299862584 562893600 /nfs/dbraw/zinc/89/36/00/562893600.db2.gz JVFHLKVMCHMMIU-BPWQWNPRSA-N 0 1 635.687 5.514 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000473089616 562897413 /nfs/dbraw/zinc/89/74/13/562897413.db2.gz SGECKCLGAWNGLV-QKMBNCDZSA-N 0 1 670.665 6.755 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccc5)cc4nc32)cc1 ZINC000473153687 562901989 /nfs/dbraw/zinc/90/19/89/562901989.db2.gz CHXYWNDIZQCUPF-HKBQPEDESA-N 0 1 652.796 5.946 1 30 KKEFMN C/C=C/C/C=C(/C)[C@H]1CC[C@](C)(C/C=C(\C)C(=O)c2c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc2=O)O1 ZINC000473159867 562902775 /nfs/dbraw/zinc/90/27/75/562902775.db2.gz XYWIRTVIPUYNFZ-MWVOUPCMSA-N 0 1 527.658 6.468 1 30 KKEFMN O=C(C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)C=C(O)C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1 ZINC000653691241 562906738 /nfs/dbraw/zinc/90/67/38/562906738.db2.gz OKKXVIOMDRYNPN-FACPPWRESA-N 0 1 560.543 7.656 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c2)c(OC)c1 ZINC000653729324 562909395 /nfs/dbraw/zinc/90/93/95/562909395.db2.gz NHSDKERBUQXMRS-YCRREMRBSA-N 0 1 735.531 7.210 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653873407 562916493 /nfs/dbraw/zinc/91/64/93/562916493.db2.gz MKGZZMTWWUOBFZ-VVYIRJGBSA-N 0 1 509.654 5.329 1 30 KKEFMN COc1cc2c(cc1/C=C/CCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000042889524 581097473 /nfs/dbraw/zinc/09/74/73/581097473.db2.gz WXUNOFVLABNPNZ-GQCTYLIASA-N 0 1 574.154 6.047 1 30 KKEFMN CC[C@H](C)C1C(=O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000254081926 717169768 /nfs/dbraw/zinc/16/97/68/717169768.db2.gz ZRUOGCKQVBXKOD-PTOTWVIISA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCCCCCCCCCCO[C@@H](C)[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409286 717128843 /nfs/dbraw/zinc/12/88/43/717128843.db2.gz KBJYPTKKKLPORU-AHKZPQOWSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366033 717128846 /nfs/dbraw/zinc/12/88/46/717128846.db2.gz DQVVTLBQEYIFRI-UIOOFZCWSA-O 0 1 508.701 6.829 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)[C@@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043409229 717128857 /nfs/dbraw/zinc/12/88/57/717128857.db2.gz BSTRQKNRIZOUEG-XNMGPUDCSA-O 0 1 538.727 6.644 1 30 KKEFMN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000082181646 717135510 /nfs/dbraw/zinc/13/55/10/717135510.db2.gz ULLCSSTZNGODKE-SHALQQCKSA-N 0 1 722.700 5.956 1 30 KKEFMN C=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188364 717145471 /nfs/dbraw/zinc/14/54/71/717145471.db2.gz ABBJFAPTMAEFAL-RUZDIDTESA-O 0 1 550.694 5.949 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188563 717145547 /nfs/dbraw/zinc/14/55/47/717145547.db2.gz DQPAVTRNLJKBCW-MUUNZHRXSA-O 0 1 594.791 7.343 1 30 KKEFMN N#Cc1cnc2c(Cl)cc(NCc3cncc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977405 561752334 /nfs/dbraw/zinc/75/23/34/561752334.db2.gz ACNJPHNKOWBIQK-UHFFFAOYSA-N 0 1 604.313 7.615 1 30 KKEFMN CN1CCN(Cn2nc(COc3ccc(Cl)cc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000019366477 561758571 /nfs/dbraw/zinc/75/85/71/561758571.db2.gz ZLGUDHXWPMHDTE-FJEPWZHXSA-N 0 1 591.952 6.300 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccc(F)cc3)c2)C[C@H]1C ZINC000022444815 561759090 /nfs/dbraw/zinc/75/90/90/561759090.db2.gz QPUIXDWUCDQBIH-DUELTEGESA-N 0 1 501.646 5.868 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc32)c(Cl)cc1Cl ZINC000022450531 561759240 /nfs/dbraw/zinc/75/92/40/561759240.db2.gz XRDHKNJEMDHMPU-UHFFFAOYSA-N 0 1 533.463 5.975 1 30 KKEFMN COc1cc(Nc2c3sc(-c4ccsc4CN4CCN(C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357859 561761821 /nfs/dbraw/zinc/76/18/21/561761821.db2.gz QLSJJBDKMGOVET-UHFFFAOYSA-N 0 1 544.533 6.703 1 30 KKEFMN CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)nc2)CC1 ZINC000023357902 561761959 /nfs/dbraw/zinc/76/19/59/561761959.db2.gz SLKOIIGXDPIYBW-UHFFFAOYSA-N 0 1 509.466 6.028 1 30 KKEFMN COc1ccc([C@@](C#N)(CC#CCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258558 561775330 /nfs/dbraw/zinc/77/53/30/561775330.db2.gz NLOFFEPGLYXXTA-XIFFEERXSA-N 0 1 556.728 6.383 1 30 KKEFMN CCCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCC)c3C)cc1 ZINC000026286107 561779818 /nfs/dbraw/zinc/77/98/18/561779818.db2.gz ARDOFRQYQZJOFJ-UHFFFAOYSA-N 0 1 604.777 6.139 1 30 KKEFMN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000026375964 561781852 /nfs/dbraw/zinc/78/18/52/561781852.db2.gz FRPQVLGDJMCCIJ-UHFFFAOYSA-N 0 1 580.772 5.107 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398757 561787784 /nfs/dbraw/zinc/78/77/84/561787784.db2.gz RJJQCAFISBUDKV-NHSOAGNASA-N 0 1 699.520 5.545 1 30 KKEFMN CC(C)(C)NC(O)=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026638622 561806177 /nfs/dbraw/zinc/80/61/77/561806177.db2.gz NEDZZCNAWAJSNV-UHFFFAOYSA-N 0 1 567.711 6.290 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)CN(CC)CC)nc1c2-c1ccccc1 ZINC000027182944 561841974 /nfs/dbraw/zinc/84/19/74/561841974.db2.gz QOLFIIGYJFUWMX-UHFFFAOYSA-N 0 1 559.161 7.086 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)CN(CC)CC)nc1c2C(F)(F)F ZINC000027186278 561842726 /nfs/dbraw/zinc/84/27/26/561842726.db2.gz YKYXIHNMMAXZQI-UHFFFAOYSA-N 0 1 551.060 6.438 1 30 KKEFMN COc1ccc(-c2c(C#N)c3n(c2CN(C)CCc2ccccn2)c(=O)c(C(=O)OC2CCCC2)cn3Cc2ccccc2F)cc1 ZINC000027320384 561852426 /nfs/dbraw/zinc/85/24/26/561852426.db2.gz RSFJYMCZBQYEDZ-UHFFFAOYSA-N 0 1 633.724 6.005 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027320879 561852611 /nfs/dbraw/zinc/85/26/11/561852611.db2.gz XFFFOLDSTZOALD-UHFFFAOYSA-N 0 1 647.776 5.978 1 30 KKEFMN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)CC1 ZINC000028122153 561904522 /nfs/dbraw/zinc/90/45/22/561904522.db2.gz FRHVWTKQTWRREX-RMKNXTFCSA-N 0 1 612.130 6.433 1 30 KKEFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000028603985 561940398 /nfs/dbraw/zinc/94/03/98/561940398.db2.gz GVUHBRBKGLCYFC-SSEXGKCCSA-N 0 1 702.903 6.135 1 30 KKEFMN COc1cccc(N=C2C=C(N3CCN(Cc4cc(Cl)ccc4OC)CC3)C3=NO[C@H]4c5ccccc5C(=O)C2[C@@H]34)c1 ZINC000028640430 561942840 /nfs/dbraw/zinc/94/28/40/561942840.db2.gz YGHHTXYMKKFYGD-DITALETJSA-N 0 1 583.088 5.679 1 30 KKEFMN COc1cccc(N=C2C=C(N3CCN(Cc4cc(Cl)ccc4OC)CC3)C3=NO[C@H]4c5ccccc5C(=O)C2[C@H]34)c1 ZINC000028640433 561942866 /nfs/dbraw/zinc/94/28/66/561942866.db2.gz YGHHTXYMKKFYGD-NDKRRWIDSA-N 0 1 583.088 5.679 1 30 KKEFMN Nc1nc([C@H](CCN2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702693 561947204 /nfs/dbraw/zinc/94/72/04/561947204.db2.gz RQJJBNXCBZVBPY-NRFANRHFSA-N 0 1 589.581 5.514 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000028824571 561969752 /nfs/dbraw/zinc/96/97/52/561969752.db2.gz UJBWRGSHGTTWGX-XMMPIXPASA-N 0 1 522.395 5.287 1 30 KKEFMN N#Cc1ccc(CN2CCC(c3nc(C(=O)N=c4[nH]c5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1 ZINC000028824712 561969978 /nfs/dbraw/zinc/96/99/78/561969978.db2.gz LCGQAPBOFJFILZ-UHFFFAOYSA-N 0 1 546.656 5.176 1 30 KKEFMN Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1 ZINC000028874194 561975067 /nfs/dbraw/zinc/97/50/67/561975067.db2.gz OAZNURNAYMOAOS-UHFFFAOYSA-N 0 1 538.692 5.050 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C ZINC000035835883 562045537 /nfs/dbraw/zinc/04/55/37/562045537.db2.gz MAEMKXZOQHJAPG-MKICQXMISA-N 0 1 504.623 6.649 1 30 KKEFMN O=c1cc(-c2ccoc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1 ZINC000036222902 562051859 /nfs/dbraw/zinc/05/18/59/562051859.db2.gz PUNOGAHUBMXANZ-UHFFFAOYSA-N 0 1 504.379 6.656 1 30 KKEFMN O=c1cc(-c2ccc(F)cc2)c2cc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)ccc2o1 ZINC000036222886 562051878 /nfs/dbraw/zinc/05/18/78/562051878.db2.gz QKMNIOZVBCUHRZ-UHFFFAOYSA-N 0 1 532.408 7.202 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)C(=O)Cc2c[nH]cn2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324423 562055332 /nfs/dbraw/zinc/05/53/32/562055332.db2.gz XIRJXRDKXDGDJL-SBEIQJPNSA-N 0 1 557.510 6.680 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858221 562061740 /nfs/dbraw/zinc/06/17/40/562061740.db2.gz OXTDXIFHYWJIOG-UHFFFAOYSA-N 0 1 532.431 6.030 1 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 ZINC000038146289 562065175 /nfs/dbraw/zinc/06/51/75/562065175.db2.gz OFIQBORHGCOGLD-RQHZICMXSA-N 0 1 584.764 8.898 3 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 ZINC000038149165 562065844 /nfs/dbraw/zinc/06/58/44/562065844.db2.gz ZRXWHIQLFVWXQH-MWOXUXMJSA-N 0 1 573.785 7.409 1 30 KKEFMN Fc1cc(CNc2cc(C(F)(F)F)cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)cc(F)c1F ZINC000038157633 562069209 /nfs/dbraw/zinc/06/92/09/562069209.db2.gz RBGVGWQVZFVNHY-UHFFFAOYSA-N 0 1 574.451 6.352 1 30 KKEFMN FC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)cc1 ZINC000038157647 562069386 /nfs/dbraw/zinc/06/93/86/562069386.db2.gz HNUQQTOMGPCNBP-UHFFFAOYSA-N 0 1 559.436 7.008 1 30 KKEFMN CN(C)C(=O)N1CCC2(C[C@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157825 562069389 /nfs/dbraw/zinc/06/93/89/562069389.db2.gz RDLMPEHXGRIGLG-SSEXGKCCSA-N 0 1 561.583 6.713 1 30 KKEFMN FC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)c1 ZINC000038157645 562069405 /nfs/dbraw/zinc/06/94/05/562069405.db2.gz XYBUBAWPEKATEM-UHFFFAOYSA-N 0 1 575.435 6.888 1 30 KKEFMN N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1 ZINC000038157824 562069440 /nfs/dbraw/zinc/06/94/40/562069440.db2.gz RTXJBKDZSRSMLJ-JGCGQSQUSA-N 0 1 587.621 7.247 1 30 KKEFMN Cn1cccc1C(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157842 562069564 /nfs/dbraw/zinc/06/95/64/562069564.db2.gz AIHZWBYMNAHLJI-UHFFFAOYSA-N 0 1 583.589 7.336 1 30 KKEFMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1 ZINC000040395129 562074344 /nfs/dbraw/zinc/07/43/44/562074344.db2.gz KYABFOTZZRQAMR-LJAQVGFWSA-N 0 1 501.026 7.082 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(Cc2cc(OC)c(OC)c(OC)c2)N1 ZINC000042806311 562089543 /nfs/dbraw/zinc/08/95/43/562089543.db2.gz CIDSVGPICLVWBT-VWLOTQADSA-N 0 1 517.755 6.223 1 30 KKEFMN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCN(C)C)s1 ZINC000040952707 562086333 /nfs/dbraw/zinc/08/63/33/562086333.db2.gz PMRSQJWWRFFSLF-UHFFFAOYSA-N 0 1 516.498 5.260 1 30 KKEFMN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)C[C@@H](C[NH2+]C)[C@]1(O)CC[C@@H](Cc2ccnc(N)c2)C1 ZINC000085492701 560075082 /nfs/dbraw/zinc/07/50/82/560075082.db2.gz FCTDDMSOWFYYLV-RDKSYQSQSA-N 0 1 563.824 5.087 1 30 biogenic,in-vitro KKEFMN CSc1ncc([C@@H]2C(C(=O)Cc3ccccn3)=C(C)NC(C)=C2C(O)=Cc2cccnc2)n1Cc1ccccc1 ZINC000043078478 562645728 /nfs/dbraw/zinc/64/57/28/562645728.db2.gz FXOMOSJNUXSTSU-HKBQPEDESA-N 0 1 549.700 5.302 1 30 KKEFMN CCCCCCCCCCCCCO[C@H](CNC(=O)CCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043307557 562647548 /nfs/dbraw/zinc/64/75/48/562647548.db2.gz SKLPMACMKCGAMO-XMMPIXPASA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCCCC[N+](C)(C)C)OC(C)=O ZINC000043352544 562647931 /nfs/dbraw/zinc/64/79/31/562647931.db2.gz QQZWVMDXUXONSZ-MUUNZHRXSA-O 0 1 552.754 7.036 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@H](C)[N+](C)(C)C)OC ZINC000043379862 562648115 /nfs/dbraw/zinc/64/81/15/562648115.db2.gz WEUZVLQFQLYWEW-WUFINQPMSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC ZINC000043379955 562648158 /nfs/dbraw/zinc/64/81/58/562648158.db2.gz WEUZVLQFQLYWEW-VSGBNLITSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439584 562648505 /nfs/dbraw/zinc/64/85/05/562648505.db2.gz ILLILTKBYHPOIA-HHHXNRCGSA-O 0 1 566.737 6.563 1 30 in-vitro KKEFMN CCCCCCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000043562005 562649695 /nfs/dbraw/zinc/64/96/95/562649695.db2.gz PJQTYGPVOARZQL-UUWRZZSWSA-N 0 1 538.736 6.159 1 30 KKEFMN CCCCCCCCCCCCCCCCOC(C)(C)[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043649707 562650643 /nfs/dbraw/zinc/65/06/43/562650643.db2.gz VWNCYSBSUWHVEY-HHHXNRCGSA-O 0 1 552.754 7.034 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])CC[N+](C)(C)C)OC(C)=O ZINC000043860765 562651077 /nfs/dbraw/zinc/65/10/77/562651077.db2.gz SWGOOUKBMALHER-NDEPHWFRSA-O 0 1 536.755 7.104 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC ZINC000043888632 562651113 /nfs/dbraw/zinc/65/11/13/562651113.db2.gz JKGIBQQWKBVYAZ-WUFINQPMSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCCC[N+](C)(C)C)OC(C)=O ZINC000044280483 562652841 /nfs/dbraw/zinc/65/28/41/562652841.db2.gz IDQJOCIVBCCEKL-HHHXNRCGSA-O 0 1 538.727 6.646 1 30 KKEFMN CCCCCCCCCCCC(=O)N1C(=O)O[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@H]1CCC ZINC000044280490 562652868 /nfs/dbraw/zinc/65/28/68/562652868.db2.gz WDIMHMFQRHBEKD-FGZHOGPDSA-O 0 1 507.629 5.263 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3ccncn3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044280785 562652945 /nfs/dbraw/zinc/65/29/45/562652945.db2.gz YNMWDXQMMUROMD-WJOKGBTCSA-N 0 1 564.617 6.357 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C ZINC000044406763 562656972 /nfs/dbraw/zinc/65/69/72/562656972.db2.gz ZKZYTTYJMLMHMN-MHZLTWQESA-O 0 1 508.745 6.924 1 30 KKEFMN C=CCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC ZINC000044431098 562657740 /nfs/dbraw/zinc/65/77/40/562657740.db2.gz OSQXHDPWJAUAFQ-GDLZYMKVSA-O 0 1 550.782 7.676 1 30 KKEFMN N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604951 562665147 /nfs/dbraw/zinc/66/51/47/562665147.db2.gz JVHITIMLGAKDTF-WMIOPUIYSA-N 0 1 713.879 5.300 1 30 KKEFMN CC(C)(O)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3c2c1 ZINC000049679715 562668956 /nfs/dbraw/zinc/66/89/56/562668956.db2.gz IOSXTTOQIDBRDM-UHFFFAOYSA-N 0 1 570.892 7.868 1 30 KKEFMN CC(C)(O)c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3c2c1 ZINC000049679715 562668957 /nfs/dbraw/zinc/66/89/57/562668957.db2.gz IOSXTTOQIDBRDM-UHFFFAOYSA-N 0 1 570.892 7.868 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694907 562670010 /nfs/dbraw/zinc/67/00/10/562670010.db2.gz JGWZSZSEHHNPCR-NSJVFKKDSA-N 0 1 588.609 5.663 1 30 KKEFMN N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)cc3)CC2)nc1 ZINC000049722727 562672459 /nfs/dbraw/zinc/67/24/59/562672459.db2.gz SGPURSDHZADCOL-UHFFFAOYSA-N 0 1 538.577 6.505 1 30 KKEFMN N#Cc1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(Cc4cnc[nH]4)=Cc4cccnc43)CC2)cc1 ZINC000049775252 562678976 /nfs/dbraw/zinc/67/89/76/562678976.db2.gz GIYVRZCQVADCRE-LJAQVGFWSA-N 0 1 536.039 5.366 1 30 KKEFMN C[C@@H]1CN(c2ncc([C@H](O)c3ccccc3)cc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)cc(-c3cc(F)c(F)c(F)c3)c2[nH]1 ZINC000049778142 562680991 /nfs/dbraw/zinc/68/09/91/562680991.db2.gz RXMCLQUJNXPEIY-WVDZOPJMSA-N 0 1 665.560 7.877 1 30 KKEFMN Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1nccc2N1CCC(C(=O)N2CCCCC2)CC1 ZINC000049792438 562684382 /nfs/dbraw/zinc/68/43/82/562684382.db2.gz ZEAJNMSPEUCLGQ-MIXAMLLLSA-N 0 1 605.699 5.457 1 30 KKEFMN N#Cc1c(=O)[nH]c(-c2ccc(N3C(=O)c4ccccc4NC34CCCCC4)cc2)cc1-c1ccccc1O ZINC000049808190 562686577 /nfs/dbraw/zinc/68/65/77/562686577.db2.gz IIPVKZOUOCDFEP-UHFFFAOYSA-N 0 1 502.574 6.019 1 30 KKEFMN C=CCn1c2ccccc2c2c1ccc(C[N@@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC=C)c1O)c2[O-] ZINC000049853446 562688879 /nfs/dbraw/zinc/68/88/79/562688879.db2.gz NPKGUIBGVBOCLW-UHFFFAOYSA-N 0 1 578.716 8.283 1 30 KKEFMN C=CCn1c2ccccc2c2c1ccc(C[N@H+](Cc1ccccn1)Cc1ccc3c(c4ccccc4n3CC=C)c1O)c2[O-] ZINC000049853446 562688880 /nfs/dbraw/zinc/68/88/80/562688880.db2.gz NPKGUIBGVBOCLW-UHFFFAOYSA-N 0 1 578.716 8.283 1 30 KKEFMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000049878634 562690726 /nfs/dbraw/zinc/69/07/26/562690726.db2.gz PHWCUTHHXRDTFZ-AREMUKBSSA-N 0 1 529.946 5.618 1 30 KKEFMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000049878632 562690742 /nfs/dbraw/zinc/69/07/42/562690742.db2.gz PHWCUTHHXRDTFZ-SANMLTNESA-N 0 1 529.946 5.618 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1 ZINC000053247005 562696955 /nfs/dbraw/zinc/69/69/55/562696955.db2.gz NIEOGXWKNYZXLD-UHFFFAOYSA-N 0 1 506.572 5.198 1 30 KKEFMN Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053313952 562697651 /nfs/dbraw/zinc/69/76/51/562697651.db2.gz APNDYFIEHLWGLX-UHFFFAOYSA-N 0 1 531.582 5.061 1 30 KKEFMN COc1ccc([C@](C#N)(CCC[N@@H+](C)Cc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000058604135 562700948 /nfs/dbraw/zinc/70/09/48/562700948.db2.gz QECPWCVGJRGAJS-DEOSSOPVSA-N 0 1 648.323 5.948 1 30 KKEFMN CON=C1C2[C@H](c3cccc(Cl)c3)N[C@H](c3cccc(Cl)c3)C1[C@@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 ZINC000064528480 562707351 /nfs/dbraw/zinc/70/73/51/562707351.db2.gz KYDZWPJADASHKP-IKTFRGFKSA-N 0 1 611.400 9.006 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1 ZINC000066079927 562710670 /nfs/dbraw/zinc/71/06/70/562710670.db2.gz HQJYLQGMUAYPBU-LRLYEXDGSA-N 0 1 626.691 5.809 1 30 KKEFMN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097375 562710819 /nfs/dbraw/zinc/71/08/19/562710819.db2.gz VBIWNEWXJJXTHW-CCRVALSPSA-N 0 1 596.684 6.095 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066113278 562712198 /nfs/dbraw/zinc/71/21/98/562712198.db2.gz AOYMCPBZFOWZTD-RGMZYVBYSA-N 0 1 624.698 5.860 1 30 KKEFMN COc1ccc(C(=O)/C=C/c2ccc(OCCN3CCN(c4ccnc5cc(Cl)ccc54)CC3)c(OC)c2)c(OC)c1 ZINC000071329763 562718963 /nfs/dbraw/zinc/71/89/63/562718963.db2.gz CHNJZOXGWAFGDL-ONNFQVAWSA-N 0 1 588.104 6.011 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072123650 562724775 /nfs/dbraw/zinc/72/47/75/562724775.db2.gz VYQKYBSARMHKHV-SKLYVBAGSA-N 0 1 636.652 7.056 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000072123646 562724785 /nfs/dbraw/zinc/72/47/85/562724785.db2.gz VJRHIMINOJMJPN-MMQFJNOCSA-N 0 1 650.654 7.001 1 30 KKEFMN CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)O[C@H](C(C)(C)C)N2 ZINC000073276374 562737306 /nfs/dbraw/zinc/73/73/06/562737306.db2.gz BRDSRSQOIIUZCM-CYBMUJFWSA-N 0 1 549.396 7.431 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(CC(C)C)cc2)cc1 ZINC000073224427 562736637 /nfs/dbraw/zinc/73/66/37/562736637.db2.gz LPLFUPNGUCHTFA-GDLZYMKVSA-N 0 1 508.618 6.196 1 30 KKEFMN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cn1 ZINC000073329841 562738113 /nfs/dbraw/zinc/73/81/13/562738113.db2.gz NUIHHPQLONPGFO-YTTGMZPUSA-N 0 1 523.806 7.908 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000082154007 562740274 /nfs/dbraw/zinc/74/02/74/562740274.db2.gz URXIFMKQDBISOS-URLMMPGGSA-O 0 1 534.783 8.273 1 30 KKEFMN O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl ZINC000084756689 562752293 /nfs/dbraw/zinc/75/22/93/562752293.db2.gz HRBDGPAYFGMOQZ-UHFFFAOYSA-N 0 1 559.829 7.738 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543934 562757559 /nfs/dbraw/zinc/75/75/59/562757559.db2.gz GYVLRBXEOLZDJP-IUESKSOESA-N 0 1 765.667 8.523 1 30 KKEFMN C=CCN(C(=O)OCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544865 562757974 /nfs/dbraw/zinc/75/79/74/562757974.db2.gz AZQCDWRVDDHOEL-UHFFFAOYSA-N 0 1 796.381 7.420 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@@H]1c1ccccc1)[C@H]2c1ccccc1 ZINC000095573975 562769828 /nfs/dbraw/zinc/76/98/28/562769828.db2.gz ZZOKRSQSLSCEAE-ZAQUEYBZSA-N 0 1 690.844 8.673 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(=O)N3c4ccccc4N=C4CC(C)(C)CC(=O)C4[C@@H]3c3ccccc3)[C@H]2c2ccccc2)C1 ZINC000095573975 562769829 /nfs/dbraw/zinc/76/98/29/562769829.db2.gz ZZOKRSQSLSCEAE-ZAQUEYBZSA-N 0 1 690.844 8.673 1 30 KKEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccc(C(=O)Nc4ccccc4)cc3nc2N2CCCCCC2)c1 ZINC000095585253 562773533 /nfs/dbraw/zinc/77/35/33/562773533.db2.gz TWKTZRQIKMITTE-AREMUKBSSA-N 0 1 548.647 5.195 1 30 KKEFMN CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5n[nH]cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000095597986 562777340 /nfs/dbraw/zinc/77/73/40/562777340.db2.gz QZIPFXBDHNETBC-UHFFFAOYSA-N 0 1 552.988 5.030 1 30 KKEFMN COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867176 562789858 /nfs/dbraw/zinc/78/98/58/562789858.db2.gz YTBOMPZNOCTSRG-NQZBWXRGSA-N 0 1 706.909 5.871 1 30 KKEFMN COc1cc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)[O-] ZINC000096273108 562794402 /nfs/dbraw/zinc/79/44/02/562794402.db2.gz QFSQODXTNHWKSL-LJQIRTBHSA-N 0 1 616.492 6.939 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273112 562794430 /nfs/dbraw/zinc/79/44/30/562794430.db2.gz PNBCSWDIOOLREF-FQFMIMTMSA-N 0 1 586.466 6.930 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccccc3C)c2)cc(Cl)c1O ZINC000096913580 562800250 /nfs/dbraw/zinc/80/02/50/562800250.db2.gz JPWHUXZDSOCAMC-UHFFFAOYSA-N 0 1 500.002 6.347 1 30 KKEFMN CC(C)(C)OC(=O)N1CCC(CCN2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)CC1 ZINC000096913669 562800343 /nfs/dbraw/zinc/80/03/43/562800343.db2.gz DOEBNYWKULKCSL-UHFFFAOYSA-N 0 1 712.722 5.595 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)N(C[C@@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 ZINC000096922498 562801850 /nfs/dbraw/zinc/80/18/50/562801850.db2.gz PXFSPOUKXPESKD-PGUFJCEWSA-N 0 1 595.916 11.760 1 30 KKEFMN CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5ccccn5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928296 562802865 /nfs/dbraw/zinc/80/28/65/562802865.db2.gz BFPSUMVLICHEMB-UHFFFAOYSA-N 0 1 644.179 6.991 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931346 562803267 /nfs/dbraw/zinc/80/32/67/562803267.db2.gz QDCWPWKUIUQGQM-KAYWLYCHSA-N 0 1 504.583 5.442 1 30 KKEFMN COc1cccc(NC/C(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)=N\O)c1 ZINC000096938602 562804545 /nfs/dbraw/zinc/80/45/45/562804545.db2.gz KRLZEFGJJZXLNN-YZSQISJMSA-N 0 1 517.221 6.270 1 30 KKEFMN CN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934425 562803910 /nfs/dbraw/zinc/80/39/10/562803910.db2.gz ORCFWWGMTJADTB-RSMNMKJWSA-N 0 1 545.727 6.224 1 30 KKEFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)n1 ZINC000096934996 562803961 /nfs/dbraw/zinc/80/39/61/562803961.db2.gz AHQVPAGMVXCXII-UHFFFAOYSA-N 0 1 532.573 5.491 1 30 KKEFMN COC[C@@]12CC[C@@](COC)(C[C@@H](c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCC(C)(C)CC4)c3)C1)O2 ZINC000100619441 562807193 /nfs/dbraw/zinc/80/71/93/562807193.db2.gz WIFFVMZBWKVJMC-XYODJKDJSA-N 0 1 518.658 5.585 1 30 KKEFMN CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C3=O ZINC000101585738 562811343 /nfs/dbraw/zinc/81/13/43/562811343.db2.gz SUULLHWCJDOMBX-UHFFFAOYSA-N 0 1 528.733 9.383 1 30 KKEFMN CC[C@H](C)C=CC=CC=CC(O)=CC(=O)C1=C2C=C3C=CN(Cc4ccccc4)C=C3C(=O)[C@]2(C)OC1=O ZINC000102150438 562812719 /nfs/dbraw/zinc/81/27/19/562812719.db2.gz QVHBUTWFXAVRBR-HHLJOIEKSA-N 0 1 509.602 5.747 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228681 562818006 /nfs/dbraw/zinc/81/80/06/562818006.db2.gz UIOHRCJWDPZMDB-FADJLKOXSA-N 0 1 576.694 6.395 1 30 KKEFMN C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@@H](C)CC)c1O)c(O)c(CC=C(C)C)c(O)c3C(=O)[C@@H](C)CC ZINC000113981486 562826924 /nfs/dbraw/zinc/82/69/24/562826924.db2.gz WXPMFVVMYYHSEH-ABSDTBQOSA-N 0 1 552.664 6.854 1 30 KKEFMN O[C@@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115425985 562828869 /nfs/dbraw/zinc/82/88/69/562828869.db2.gz JNNFZUXNUZEADM-IRLDBZIGSA-N 0 1 520.876 6.282 1 30 KKEFMN Cc1cccc(-c2cc(COc3ccc([C@]4(N)CCN([C@H](CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)c1 ZINC000137522962 562831476 /nfs/dbraw/zinc/83/14/76/562831476.db2.gz LWOJAVSLHARKKH-LXANVCGNSA-N 0 1 552.675 5.096 1 30 KKEFMN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(Cl)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000143740957 562835274 /nfs/dbraw/zinc/83/52/74/562835274.db2.gz HSSHRJYCQSECJO-RUZDIDTESA-N 0 1 514.965 5.429 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2[C@H]1C ZINC000150194741 562842945 /nfs/dbraw/zinc/84/29/45/562842945.db2.gz GYTLOWQBQPZVKG-HXUWFJFHSA-N 0 1 511.626 5.271 1 30 KKEFMN COc1c(Br)cc(C/C(=N\[O-])C(=O)NCCC[NH+](C)CCCC[N@H+](C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000162813941 562849320 /nfs/dbraw/zinc/84/93/20/562849320.db2.gz HXWPTNCBCMHDQJ-SDOZPZOWSA-N 0 1 928.356 5.856 1 30 KKEFMN C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@H](c1cccc3ccccc31)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311556 562855172 /nfs/dbraw/zinc/85/51/72/562855172.db2.gz KTHVQFJATFNEQU-SKVNICRRSA-N 0 1 665.793 7.936 1 30 KKEFMN Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000169330008 562858597 /nfs/dbraw/zinc/85/85/97/562858597.db2.gz WBCMQHJYTWOLHI-XUZZJYLKSA-N 0 1 525.024 5.726 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O ZINC000169348587 562862351 /nfs/dbraw/zinc/86/23/51/562862351.db2.gz DYJZWLPHCDNBGR-UTLPMFLDSA-N 0 1 508.655 6.547 1 30 KKEFMN C=C[C@@H]1C[NH+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4C[N@H+]4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357583 562863927 /nfs/dbraw/zinc/86/39/27/562863927.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 0 1 600.807 7.066 1 30 KKEFMN C=C[C@H]1C[N@@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4C[NH+]4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357582 562863937 /nfs/dbraw/zinc/86/39/37/562863937.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 0 1 600.807 7.066 1 30 KKEFMN COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)C3C(=NO)C2[C@H](c2cccc(OC)c2)N[C@@H]3c2cccc(OC)c2)c1 ZINC000195320807 562871676 /nfs/dbraw/zinc/87/16/76/562871676.db2.gz LHYZDRPIWZWMSK-LLSWJAHXSA-N 0 1 579.697 6.255 1 30 KKEFMN CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(C#N)cc2)ccc1[O-] ZINC000207786909 562876799 /nfs/dbraw/zinc/87/67/99/562876799.db2.gz UDAWXAGRJVTXEE-UHFFFAOYSA-N 0 1 535.069 6.143 1 30 KKEFMN N#CCc1ccc(-n2c(=O)[nH]c3c2c2cc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)ccc2oc3=O)cc1 ZINC000210261946 562876984 /nfs/dbraw/zinc/87/69/84/562876984.db2.gz UKQTYWQGSFWVRR-UHFFFAOYSA-N 0 1 566.570 5.098 1 30 KKEFMN N#Cc1cc2c(ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)c2Cl)[nH]1 ZINC000221788622 562879310 /nfs/dbraw/zinc/87/93/10/562879310.db2.gz QOCGVCJRGIQEBR-UHFFFAOYSA-N 0 1 504.969 5.879 1 30 KKEFMN CC(=O)NC[C@]1(C)CCC[C@]2(C)c3cc(/N=C/c4cc(Br)cc(Br)c4O)c(C(C)C)cc3CC[C@@H]12 ZINC000299839891 562888314 /nfs/dbraw/zinc/88/83/14/562888314.db2.gz ZULDCVVQKLTMKB-SKGKZJEYSA-N 0 1 604.427 7.938 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1 ZINC000299852222 562890893 /nfs/dbraw/zinc/89/08/93/562890893.db2.gz PBKLDPNZXURLIL-UHFFFAOYSA-N 0 1 604.681 5.106 1 30 KKEFMN CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2[O-])cc1 ZINC000299860568 562892934 /nfs/dbraw/zinc/89/29/34/562892934.db2.gz GTYFHUIEJZQQGP-GFGCXHSBSA-N 0 1 623.798 5.793 1 30 KKEFMN Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084226 562896891 /nfs/dbraw/zinc/89/68/91/562896891.db2.gz QZKUUTWEUPOQOZ-PGRDOPGGSA-N 0 1 567.465 6.270 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4Cl)nn3)c(OC)c2)c(OC)c1 ZINC000653729571 562909407 /nfs/dbraw/zinc/90/94/07/562909407.db2.gz DJFQNSLJFZZKLH-CSKARUKUSA-N 0 1 521.957 5.127 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)c(OC)c1 ZINC000653733663 562909532 /nfs/dbraw/zinc/90/95/32/562909532.db2.gz CBMOLHDCZQQRHQ-QLKAYGNNSA-N 0 1 699.551 6.932 1 30 KKEFMN C(=NNc1ccccn1)c1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(CN=Nc3ccccn3)n12 ZINC000653831343 562914571 /nfs/dbraw/zinc/91/45/71/562914571.db2.gz UHMJBNJZJPAJCH-JTOYJDTJSA-N 0 1 548.614 5.998 1 30 KKEFMN COc1cc(CN=Nc2nncc3ccccc32)cc(Oc2cc(CN=Nc3nncc4ccccc43)cc(OC)c2O)c1O ZINC000653857925 562915811 /nfs/dbraw/zinc/91/58/11/562915811.db2.gz GFEINLHFGHQPIR-KXJQYHRCSA-N 0 1 602.611 5.686 1 30 KKEFMN C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@@](C)(C=C)CC/C=C(/C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039229 571794361 /nfs/dbraw/zinc/79/43/61/571794361.db2.gz SRYUFQNDYPIUQF-STMGHZQYSA-N 0 1 626.922 12.429 1 30 endogenous,in-man KKEFMN CC[C@H](C)C1C(=O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000254081929 717169941 /nfs/dbraw/zinc/16/99/41/717169941.db2.gz ZRUOGCKQVBXKOD-RUDWDYDBSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCCCCC[C@@H](C)CCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148626 717125652 /nfs/dbraw/zinc/12/56/52/717125652.db2.gz FYIGNEKYKBVZFA-IZLXSDGUSA-O 0 1 538.771 7.365 1 30 KKEFMN CCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C(F)(F)C(=O)CCCCCCC ZINC000089469726 717137823 /nfs/dbraw/zinc/13/78/23/717137823.db2.gz WCDXHVORDMEIKM-QHCPKHFHSA-O 0 1 530.654 6.384 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102189954 717145581 /nfs/dbraw/zinc/14/55/81/717145581.db2.gz XZZSYDYWLNENCT-MUUNZHRXSA-O 0 1 566.781 7.162 1 30 KKEFMN COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc54)cc3)[nH]c(=O)c2C#N)c2ccccc12 ZINC000001862556 561679825 /nfs/dbraw/zinc/67/98/25/561679825.db2.gz JFDBHILMMOEWCY-UHFFFAOYSA-N 0 1 528.999 7.688 1 30 KKEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccc(N2CCCCC2)c(NC(=O)CC[NH+]2CCCCC2)c1 ZINC000013488201 561715531 /nfs/dbraw/zinc/71/55/31/561715531.db2.gz CRTODDYLILELKZ-UHFFFAOYSA-N 0 1 524.669 5.380 1 30 KKEFMN CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CCc3cccs3)CC2)cc1 ZINC000013972868 561735878 /nfs/dbraw/zinc/73/58/78/561735878.db2.gz CTILZUUSPONXEP-IKPAITLHSA-N 0 1 509.119 5.822 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@]1(CO[P@](=O)([O-])OCC[N+](C)(C)C)CCCO1 ZINC000014089620 561736341 /nfs/dbraw/zinc/73/63/41/561736341.db2.gz OEWZGBLJCYAMEG-LJAQVGFWSA-O 0 1 550.782 7.654 1 30 KKEFMN Cc1ccc(C(=O)NCC2CCN(C(=[NH2+])[N-]C(=O)OCc3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000014953578 561746742 /nfs/dbraw/zinc/74/67/42/561746742.db2.gz HBPXQJPXONQAKC-UHFFFAOYSA-N 0 1 597.543 6.017 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(Cl)cc3)c2)C[C@H]1C ZINC000022928132 561760278 /nfs/dbraw/zinc/76/02/78/561760278.db2.gz AISNYCOSKPRJCJ-UETOGOEVSA-N 0 1 504.074 5.992 1 30 KKEFMN COc1ccc([C@](C#N)(CCCCCN2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275979 561778222 /nfs/dbraw/zinc/77/82/22/561778222.db2.gz KFPYSCPYPALCDC-PSXMRANNSA-N 0 1 626.823 7.384 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396535 561787147 /nfs/dbraw/zinc/78/71/47/561787147.db2.gz HCGLONGKSUMFIX-GUWOGTAGSA-N 0 1 683.521 6.620 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)NC[C@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398384 561787647 /nfs/dbraw/zinc/78/76/47/561787647.db2.gz FXBKCVLPAPTQEU-IAIUHQGZSA-N 0 1 727.574 6.637 1 30 KKEFMN O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCc2ccccc2)cc1 ZINC000026649188 561808051 /nfs/dbraw/zinc/80/80/51/561808051.db2.gz SUPSIBIAKFFGJM-UHFFFAOYSA-N 0 1 615.755 6.734 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@](C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027180654 561841746 /nfs/dbraw/zinc/84/17/46/561841746.db2.gz IOWSGHOCXOCOON-UMSFTDKQSA-N 0 1 619.784 6.396 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027322834 561853007 /nfs/dbraw/zinc/85/30/07/561853007.db2.gz YNSNLSWXVAZPET-UHFFFAOYSA-N 0 1 653.730 6.247 1 30 KKEFMN CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027328942 561854413 /nfs/dbraw/zinc/85/44/13/561854413.db2.gz AEDNDIPRPKKLJV-UHFFFAOYSA-N 0 1 611.649 5.221 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccccc2Cl)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027407096 561855629 /nfs/dbraw/zinc/85/56/29/561855629.db2.gz XUIQYWOAESGYMK-UHFFFAOYSA-N 0 1 610.114 5.596 1 30 KKEFMN COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1C ZINC000027518004 561861716 /nfs/dbraw/zinc/86/17/16/561861716.db2.gz RSBHWBYOKNKDRT-HKBQPEDESA-N 0 1 581.742 5.093 1 30 KKEFMN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(=O)C5=C(O)C=C(c6ccc(O)cc6)O[C@H]54)c3)oc2c1 ZINC000028463379 561925780 /nfs/dbraw/zinc/92/57/80/561925780.db2.gz JQFOBPMPFZDXFI-ZWXJPIIXSA-N 0 1 568.534 5.238 1 30 KKEFMN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(=O)C5=C(O)C=C(c6ccc(O)cc6)O[C@H]54)c3)oc2c1 ZINC000028463375 561925803 /nfs/dbraw/zinc/92/58/03/561925803.db2.gz JQFOBPMPFZDXFI-ACHIHNKUSA-N 0 1 568.534 5.238 1 30 KKEFMN N#Cc1cnc2cc(OCCCN3CCOCC3)c(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028604211 561940588 /nfs/dbraw/zinc/94/05/88/561940588.db2.gz FCBPMQZZBISZTL-UHFFFAOYSA-N 0 1 536.011 5.079 1 30 KKEFMN C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1 ZINC000028761185 561958116 /nfs/dbraw/zinc/95/81/16/561958116.db2.gz VYQOBDLPNBDMFR-UUWRZZSWSA-N 0 1 570.778 5.796 1 30 KKEFMN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)/C(=N\O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1 ZINC000029126180 561998520 /nfs/dbraw/zinc/99/85/20/561998520.db2.gz DDCFMVJIAYONGG-GXVXDJONSA-N 0 1 555.679 5.159 1 30 KKEFMN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228667 562008850 /nfs/dbraw/zinc/00/88/50/562008850.db2.gz QTTAKKFGDIMRIK-OCRWKLKLSA-N 0 1 563.790 7.387 1 30 KKEFMN CCCCCCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000034801591 562041258 /nfs/dbraw/zinc/04/12/58/562041258.db2.gz MAOUGGYRHFVTDN-NDEPHWFRSA-N 0 1 563.724 5.311 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330255 562055494 /nfs/dbraw/zinc/05/54/94/562055494.db2.gz SIZJFJCXMDQSRE-SINHWUCRSA-N 0 1 506.462 5.673 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc32)c(Cl)cc1Cl ZINC000037858231 562061887 /nfs/dbraw/zinc/06/18/87/562061887.db2.gz XPYKJCKARIHRRX-UHFFFAOYSA-N 0 1 502.405 6.022 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143152 562063815 /nfs/dbraw/zinc/06/38/15/562063815.db2.gz FSHMOCOVNGAJTL-NDEPHWFRSA-O 0 1 538.771 7.509 1 30 KKEFMN C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)cc(-c3cc(F)c(F)c(F)c3)c2[nH]1 ZINC000038157619 562069311 /nfs/dbraw/zinc/06/93/11/562069311.db2.gz HMULQEIBOXUZNN-GFCCVEGCSA-N 0 1 589.462 6.287 1 30 KKEFMN FC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1 ZINC000038157653 562069363 /nfs/dbraw/zinc/06/93/63/562069363.db2.gz RPRXYBAWGKWROS-UHFFFAOYSA-N 0 1 559.436 7.008 1 30 KKEFMN N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CCN(Cc4nccs4)CC3)cc2)c1 ZINC000038157846 562069571 /nfs/dbraw/zinc/06/95/71/562069571.db2.gz WJTIVJAGYAGNRP-UHFFFAOYSA-N 0 1 573.619 7.814 1 30 KKEFMN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Oc2ccccc2)cc1Cl ZINC000040881275 562082663 /nfs/dbraw/zinc/08/26/63/562082663.db2.gz NUWZEYGRQJGLMU-MUUNZHRXSA-N 0 1 502.998 7.001 1 30 KKEFMN Cc1cccc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@H]2c2ccc(OCc3ccccc3)cc2F)n1 ZINC000042803524 562088238 /nfs/dbraw/zinc/08/82/38/562088238.db2.gz QIRFXOXAHTWAEQ-MGBGTMOVSA-N 0 1 577.656 7.271 1 30 KKEFMN Cc1cc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@H]2c2ccc(OCc3ccccc3)cc2F)no1 ZINC000042806556 562089729 /nfs/dbraw/zinc/08/97/29/562089729.db2.gz WHWBKFIIXPWRLP-WJOKGBTCSA-N 0 1 567.617 6.864 1 30 KKEFMN CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630605 560068074 /nfs/dbraw/zinc/06/80/74/560068074.db2.gz HGRTZXXRMMCKRW-OGLMXYFKSA-N 0 1 558.719 6.019 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCCO)c1 ZINC000085630608 560068189 /nfs/dbraw/zinc/06/81/89/560068189.db2.gz WHGYBKDURXJCTO-WUKNDPDISA-N 0 1 586.773 6.581 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043278706 562647335 /nfs/dbraw/zinc/64/73/35/562647335.db2.gz JHQFITRKCSXTRP-HHHXNRCGSA-O 0 1 508.745 7.883 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300560 562647480 /nfs/dbraw/zinc/64/74/80/562647480.db2.gz KYYBWQLSBFSLQE-MUUNZHRXSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCCCC[N+](C)(C)C)OC(C)=O ZINC000043352541 562647943 /nfs/dbraw/zinc/64/79/43/562647943.db2.gz QQZWVMDXUXONSZ-NDEPHWFRSA-O 0 1 552.754 7.036 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439582 562648524 /nfs/dbraw/zinc/64/85/24/562648524.db2.gz ILLILTKBYHPOIA-MHZLTWQESA-O 0 1 566.737 6.563 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043664074 562650704 /nfs/dbraw/zinc/65/07/04/562650704.db2.gz WDKVCIUTMJTUAM-SANMLTNESA-O 0 1 510.717 6.587 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])CC[N+](C)(C)C)OC(C)=O ZINC000043860767 562651086 /nfs/dbraw/zinc/65/10/86/562651086.db2.gz SWGOOUKBMALHER-MUUNZHRXSA-O 0 1 536.755 7.104 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000044404225 562656370 /nfs/dbraw/zinc/65/63/70/562656370.db2.gz XPESREFDQRQDRB-HHHXNRCGSA-O 0 1 524.744 6.855 1 30 KKEFMN CC(C)(O)Cc1ccc2c3nc(-c4c(C#N)cc(F)cc4C#N)[nH]c3c3ccc(OCCC4CC4)cc3c2c1 ZINC000045245781 562659769 /nfs/dbraw/zinc/65/97/69/562659769.db2.gz PYRKKGOKRMZEIT-UHFFFAOYSA-N 0 1 518.592 6.911 1 30 in-vivo KKEFMN COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049067675 562663962 /nfs/dbraw/zinc/66/39/62/562663962.db2.gz VNXPUSBEJJNEHI-GQCTYLIASA-N 0 1 527.452 6.300 1 30 KKEFMN Cc1ccc(-c2nnc(-c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)o2)cc1Br ZINC000049745512 562673927 /nfs/dbraw/zinc/67/39/27/562673927.db2.gz HIIRAVOQOYEZOJ-UHFFFAOYSA-N 0 1 556.464 5.741 1 30 KKEFMN Oc1ccccc1C=Nc1ccc(-c2nc3ccc(-c4ccc5[nH]c(-c6ccc(N=Cc7ccccc7O)cc6)nc5c4)cc3[nH]2)cc1 ZINC000049746953 562674660 /nfs/dbraw/zinc/67/46/60/562674660.db2.gz GAZHIWSZFDXVDK-GVRDMIKJSA-N 0 1 624.704 9.353 1 30 KKEFMN Oc1ccccc1C=Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(N=Cc7ccccc7O)cc6)[nH]c5c4)cc3[nH]2)cc1 ZINC000049746953 562674661 /nfs/dbraw/zinc/67/46/61/562674661.db2.gz GAZHIWSZFDXVDK-GVRDMIKJSA-N 0 1 624.704 9.353 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049756940 562675348 /nfs/dbraw/zinc/67/53/48/562675348.db2.gz GIBKNSMHWJEAQM-UHFFFAOYSA-N 0 1 592.817 10.129 1 30 KKEFMN CC(C)(C)C#C[C@@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049757058 562675474 /nfs/dbraw/zinc/67/54/74/562675474.db2.gz IALNJMQIZBSHQV-NLWGTHIKSA-N 0 1 513.469 6.939 1 30 KKEFMN CCCCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762292 562676433 /nfs/dbraw/zinc/67/64/33/562676433.db2.gz IBHLXNGSNVBLIQ-UHFFFAOYSA-N 0 1 508.655 7.789 1 30 KKEFMN CC(C)(C)CC[C@@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049767923 562677785 /nfs/dbraw/zinc/67/77/85/562677785.db2.gz MNZOWHRBLOXBBE-NLWGTHIKSA-N 0 1 517.501 7.716 1 30 KKEFMN CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000049833396 562687753 /nfs/dbraw/zinc/68/77/53/562687753.db2.gz MRTIEDLPTXQBSF-SDGNKGAVSA-N 0 1 718.895 7.862 3 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000049878147 562690461 /nfs/dbraw/zinc/69/04/61/562690461.db2.gz OWACOCJGOCRHEK-AREMUKBSSA-N 0 1 529.946 5.618 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4ccc(NC(=O)C5CC5)nc4)c3)cc2C(F)(F)F)CC1 ZINC000053276561 562697124 /nfs/dbraw/zinc/69/71/24/562697124.db2.gz ZRZNXUSXMOAAJR-UHFFFAOYSA-N 0 1 589.662 5.547 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1 ZINC000066079924 562710651 /nfs/dbraw/zinc/71/06/51/562710651.db2.gz HQJYLQGMUAYPBU-RDQNXICKSA-N 0 1 626.691 5.809 1 30 KKEFMN N#Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066079917 562710661 /nfs/dbraw/zinc/71/06/61/562710661.db2.gz LUQOKVWRECXXLP-OTWCMTRNSA-N 0 1 619.703 6.395 1 30 KKEFMN CCc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066097519 562710830 /nfs/dbraw/zinc/71/08/30/562710830.db2.gz XFNDYZTVBQTBBM-NDDDXJTQSA-N 0 1 622.747 7.086 1 30 KKEFMN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097853 562710860 /nfs/dbraw/zinc/71/08/60/562710860.db2.gz YPQAMEFZAOHVMZ-WLTGAWKRSA-N 0 1 628.726 7.203 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000066098423 562710963 /nfs/dbraw/zinc/71/09/63/562710963.db2.gz TVQHFANLISMQNE-ATEAHWRZSA-N 0 1 593.665 5.909 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1 ZINC000066113284 562712188 /nfs/dbraw/zinc/71/21/88/562712188.db2.gz JBASSPJAUARRMB-WCSOOYJJSA-N 0 1 597.672 5.979 1 30 KKEFMN CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1 ZINC000071294716 562717008 /nfs/dbraw/zinc/71/70/08/562717008.db2.gz AXJKUGBCLQDCSZ-UHFFFAOYSA-N 0 1 563.624 5.157 1 30 KKEFMN CCCC1=C(O[C@]2(CCC)C(=O)c3ccccc3-c3nc4ccccc4nc32)C(=O)c2ccccc2C1=O ZINC000072116653 562723224 /nfs/dbraw/zinc/72/32/24/562723224.db2.gz YCKXHAACVZYBEG-YTTGMZPUSA-N 0 1 502.570 6.639 1 30 KKEFMN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000072118018 562723377 /nfs/dbraw/zinc/72/33/77/562723377.db2.gz VQGVGZYZNGJUPH-UHFFFAOYSA-N 0 1 658.688 7.758 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121231 562724174 /nfs/dbraw/zinc/72/41/74/562724174.db2.gz HEGFMPSINPWMPL-OWXZAQHDSA-N 0 1 679.799 6.360 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072122157 562724461 /nfs/dbraw/zinc/72/44/61/562724461.db2.gz BKNDHGQSWJFQKC-ZBXJUECWSA-N 0 1 662.690 7.543 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178731 562732167 /nfs/dbraw/zinc/73/21/67/562732167.db2.gz BDXXIIXFACUISH-ZCUZSRHZSA-N 0 1 665.747 6.046 1 30 KKEFMN COc1cc(O)c([C@@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152299 562740044 /nfs/dbraw/zinc/74/00/44/562740044.db2.gz DJTINKKXBIBDGX-ABBSEULXSA-N 0 1 550.651 6.780 1 30 KKEFMN CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCN1CCCCC1)C4=O)C3=O ZINC000082164825 562741224 /nfs/dbraw/zinc/74/12/24/562741224.db2.gz PPPYEXJLRAIHIL-MJQRFYOKSA-N 0 1 739.950 8.184 1 30 KKEFMN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)cc1 ZINC000095535730 562753777 /nfs/dbraw/zinc/75/37/77/562753777.db2.gz DEHZYGZYHJBCHG-BJKOEGOMSA-N 0 1 809.021 5.680 1 30 KKEFMN C=CCN(C(=O)Cc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545343 562758034 /nfs/dbraw/zinc/75/80/34/562758034.db2.gz HOLOGRXWKROPFQ-UHFFFAOYSA-N 0 1 773.362 7.120 1 30 KKEFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3nc3cc(Cl)ccc3c4Nc3ccc(S(=O)(=O)N=C(N)N)cc3)cc2)n1 ZINC000095550269 562760067 /nfs/dbraw/zinc/76/00/67/562760067.db2.gz HIPRVNZZYDXAJO-UHFFFAOYSA-N 0 1 730.232 5.207 1 30 KKEFMN O=C(N=S(=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095557649 562762223 /nfs/dbraw/zinc/76/22/23/562762223.db2.gz AQIZHUDMGJRAMJ-UHFFFAOYSA-N 0 1 580.456 5.623 1 30 KKEFMN C[C@@H]1COCC[N@H+]1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(C[NH2+]Cc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2 ZINC000095594900 562776546 /nfs/dbraw/zinc/77/65/46/562776546.db2.gz GOWDSSOIXLHAHJ-AREMUKBSSA-N 0 1 671.673 6.094 1 30 KKEFMN O=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCC[NH+]2CCOCC2)cc1 ZINC000095598247 562777348 /nfs/dbraw/zinc/77/73/48/562777348.db2.gz UBSFAVKXLJBOBS-NUOLXNBNSA-N 0 1 588.789 5.889 1 30 KKEFMN CCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000095601748 562779772 /nfs/dbraw/zinc/77/97/72/562779772.db2.gz PDOBCFGGVXQZBF-AOYPEHQESA-O 0 1 506.685 6.629 1 30 KKEFMN CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC[NH2+][C@H](C(=O)C(F)(F)F)C(C)C)C1Cc2ccccc2C1 ZINC000095606045 562781849 /nfs/dbraw/zinc/78/18/49/562781849.db2.gz PAIVHDUYAANXEC-CONSDPRKSA-N 0 1 749.252 5.530 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCc3ccccc3C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610345 562784350 /nfs/dbraw/zinc/78/43/50/562784350.db2.gz KLFRSZNXCXNAGN-QIWYVNICSA-N 0 1 759.619 7.926 1 30 KKEFMN COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867177 562789876 /nfs/dbraw/zinc/78/98/76/562789876.db2.gz YTBOMPZNOCTSRG-FYCCZCGVSA-N 0 1 706.909 5.871 1 30 KKEFMN CC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000096168488 562790710 /nfs/dbraw/zinc/79/07/10/562790710.db2.gz IJHJSHFKVNEYSN-UHFFFAOYSA-N 0 1 508.688 5.977 1 30 KKEFMN N#Cc1cnc2sc3c(c2c1Nc1ccc(Cl)c(Cl)c1)CCN(C(=O)/C=C/CN1CCCOCC1)C3 ZINC000096172267 562791321 /nfs/dbraw/zinc/79/13/21/562791321.db2.gz JMUZSSQPGDQMCG-HNQUOIGGSA-N 0 1 542.492 5.382 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000096302083 562796211 /nfs/dbraw/zinc/79/62/11/562796211.db2.gz FXLAPFPCYPOHJC-YFWLMSIWSA-N 0 1 585.768 5.899 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000096302083 562796212 /nfs/dbraw/zinc/79/62/12/562796212.db2.gz FXLAPFPCYPOHJC-YFWLMSIWSA-N 0 1 585.768 5.899 1 30 KKEFMN O=C(Cn1c[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc([O-])cc1 ZINC000096915838 562801115 /nfs/dbraw/zinc/80/11/15/562801115.db2.gz HRXMJRBIRXRYPY-UUWRZZSWSA-O 0 1 509.585 7.054 1 30 KKEFMN COc1cc(C=CC(=O)C(=NNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000096927059 562802554 /nfs/dbraw/zinc/80/25/54/562802554.db2.gz NHMAURMQXYNGDW-SRDWQIAHSA-N 0 1 657.705 6.172 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931400 562803229 /nfs/dbraw/zinc/80/32/29/562803229.db2.gz VFAVAUDUAHMOQT-WMPKNSHKSA-N 0 1 534.525 5.241 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000096934421 562803863 /nfs/dbraw/zinc/80/38/63/562803863.db2.gz IRQKRXKRBZMPQF-WJBJUIIOSA-N 0 1 620.794 5.003 1 30 KKEFMN COC[C@@]12CC[C@@](COC)(C[C@H](c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCC(C)(C)CC4)c3)C1)O2 ZINC000100619442 562807170 /nfs/dbraw/zinc/80/71/70/562807170.db2.gz WIFFVMZBWKVJMC-QCNSNUBNSA-N 0 1 518.658 5.585 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(-n3cnc4ccccc43)c(OC)c2)ccc1-n1cnc2ccccc21 ZINC000102821500 562813391 /nfs/dbraw/zinc/81/33/91/562813391.db2.gz KGZCITSCSCDVLP-CDJDTEHISA-N 0 1 568.633 7.119 1 30 KKEFMN CC1(C)CC(=O)C(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)=C(Nc2ccc(Cl)c(Cl)c2)C1 ZINC000103188606 562815569 /nfs/dbraw/zinc/81/55/69/562815569.db2.gz ZUTLJJATCJOTMM-UHFFFAOYSA-N 0 1 508.254 6.755 1 30 KKEFMN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3ccc(Cl)cc3[nH]2)o1 ZINC000118037628 562830066 /nfs/dbraw/zinc/83/00/66/562830066.db2.gz FGUXNPZAGDXHPG-HXUWFJFHSA-N 0 1 508.987 6.030 1 30 KKEFMN CC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C3CC3)[nH]c2C1 ZINC000150183652 562842951 /nfs/dbraw/zinc/84/29/51/562842951.db2.gz ZJKNPKSFRIKOBX-UHFFFAOYSA-N 0 1 507.638 5.059 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2C1 ZINC000150290428 562843040 /nfs/dbraw/zinc/84/30/40/562843040.db2.gz FHQVCDFJKIZSNR-UHFFFAOYSA-N 0 1 541.627 5.441 1 30 KKEFMN N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000150587987 562845951 /nfs/dbraw/zinc/84/59/51/562845951.db2.gz ATXFDEZDKGANIZ-UHFFFAOYSA-N 0 1 659.676 7.153 1 30 KKEFMN CC(C)(C[N@H+]1C[C@H]2OC(C)(C)O[C@H]2C1)c1ccc(NC(=O)c2ncc(C#N)[n-]2)c(C2=CCC(C)(C)CC2)c1 ZINC000169701090 562867939 /nfs/dbraw/zinc/86/79/39/562867939.db2.gz SWFQNHQEKMAWNJ-PLQXJYEYSA-N 0 1 517.674 5.240 1 30 KKEFMN CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC)cc3)C3C(=NO)C2[C@H](c2ccc(OCC)cc2)N[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000195311025 562871655 /nfs/dbraw/zinc/87/16/55/562871655.db2.gz WYTVGMZOVMTUKQ-CLBVNFDJSA-N 0 1 635.805 7.815 1 30 KKEFMN CCCOc1ccc([C@@H]2N[C@H](c3ccc(OCCC)cc3)C3C(=NO)C2[C@H](c2ccc(OCCC)cc2)N[C@@H]3c2ccc(OCCC)cc2)cc1 ZINC000195312364 562871667 /nfs/dbraw/zinc/87/16/67/562871667.db2.gz XNEOTQSAZVCUQJ-QNNVMWSQSA-N 0 1 691.913 9.376 1 30 KKEFMN O=C(NCCCCCCNC(=O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\[O-] ZINC000299867964 562894961 /nfs/dbraw/zinc/89/49/61/562894961.db2.gz YYSOMFDLOQBYAD-CSMBQKPMSA-N 0 1 650.776 6.083 1 30 KKEFMN O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1[O-] ZINC000299868968 562895223 /nfs/dbraw/zinc/89/52/23/562895223.db2.gz SWECYKHLBLVOBD-SKSVOVKDSA-N 0 1 636.580 5.802 1 30 KKEFMN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)N(C)CCN(C)C ZINC000299870535 562895475 /nfs/dbraw/zinc/89/54/75/562895475.db2.gz WIONGVWNIASUQO-KANAAYPNSA-N 0 1 596.897 6.775 1 30 KKEFMN Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084224 562896883 /nfs/dbraw/zinc/89/68/83/562896883.db2.gz QZKUUTWEUPOQOZ-GCJKJVERSA-N 0 1 567.465 6.270 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1ccco1 ZINC000473154517 562902155 /nfs/dbraw/zinc/90/21/55/562902155.db2.gz IFIAIGWZAJCDHM-NYJIFTTPSA-N 0 1 621.727 7.685 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@@](C)(OC)c1ccccc1 ZINC000473154509 562902190 /nfs/dbraw/zinc/90/21/90/562902190.db2.gz IDZZHPZLWUVPAS-KNMMNNHNSA-N 0 1 689.846 8.340 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473156142 562902476 /nfs/dbraw/zinc/90/24/76/562902476.db2.gz SPMFYUMENBPTJV-LJAQVGFWSA-N 0 1 653.784 5.341 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H]1CC[C@](C)(C/C=C(\C)C(=O)c2c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc2=O)O1 ZINC000473159866 562902750 /nfs/dbraw/zinc/90/27/50/562902750.db2.gz XYWIRTVIPUYNFZ-DKQVIKBRSA-N 0 1 527.658 6.468 1 30 KKEFMN COc1ccc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc1OCCCN1CCOCC1 ZINC000473171764 562903283 /nfs/dbraw/zinc/90/32/83/562903283.db2.gz VNYXZCOJHTZKIT-BSBHRCSMSA-N 0 1 753.941 7.014 1 30 KKEFMN C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473248647 562905062 /nfs/dbraw/zinc/90/50/62/562905062.db2.gz PNELRAOCEOQJMK-HXPUERGNSA-N 0 1 645.863 8.037 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(CCCc2ccccc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653861828 562916034 /nfs/dbraw/zinc/91/60/34/562916034.db2.gz UZFCNSRGNUWCND-PKEWHSBVSA-N 0 1 537.708 5.665 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(CCCc2ccccc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653861828 562916035 /nfs/dbraw/zinc/91/60/35/562916035.db2.gz UZFCNSRGNUWCND-PKEWHSBVSA-N 0 1 537.708 5.665 1 30 KKEFMN CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2cnc(N)cc2CCc2cccc(CCc3ccccc3)c2)CCCC1 ZINC000085630502 565163154 /nfs/dbraw/zinc/16/31/54/565163154.db2.gz WWMPXTTWHYGJKI-QZQOTICOSA-N 0 1 686.937 9.612 1 30 biogenic,in-vitro KKEFMN C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@](C)(C=C)CC/C=C(/C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039221 571794337 /nfs/dbraw/zinc/79/43/37/571794337.db2.gz SRYUFQNDYPIUQF-VPVQQXMTSA-N 0 1 626.922 12.429 1 30 endogenous,in-man KKEFMN CC(C#CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000104371419 574412574 /nfs/dbraw/zinc/41/25/74/574412574.db2.gz WSLGBPCJDUQFND-FHMDHYLQSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN N#Cc1ccc(S(=O)(=O)Cc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100904955 581101137 /nfs/dbraw/zinc/10/11/37/581101137.db2.gz QSNLPOUOPUCCQP-AREMUKBSSA-N 0 1 503.620 5.392 1 30 KKEFMN CC[C@@H](C)[C@@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000254081921 717169809 /nfs/dbraw/zinc/16/98/09/717169809.db2.gz ZRUOGCKQVBXKOD-DHNOTBDOSA-N 0 1 680.663 5.736 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000254081924 717169943 /nfs/dbraw/zinc/16/99/43/717169943.db2.gz ZRUOGCKQVBXKOD-JDRFZWGMSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188886 717145543 /nfs/dbraw/zinc/14/55/43/717145543.db2.gz HHOGWFNRRRCYSF-RUZDIDTESA-O 0 1 510.673 5.866 1 30 in-vitro KKEFMN C=CO[C@H](COCCCCCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102189509 717145556 /nfs/dbraw/zinc/14/55/56/717145556.db2.gz HRYNGJPIAIGCEO-MUUNZHRXSA-O 0 1 536.755 7.633 1 30 KKEFMN COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)c(Cc2cnc(N)cc2CCc2ccccc2)cc1O ZINC000085630676 291967241 /nfs/dbraw/zinc/96/72/41/291967241.db2.gz LAYLWWRXCYSGFO-GHVJWSGMSA-N 0 1 618.818 8.269 1 30 biogenic,in-vitro KKEFMN N#Cc1cccc(-c2ccc(N(CCN3CC[C@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000013648107 561722797 /nfs/dbraw/zinc/72/27/97/561722797.db2.gz GWJDUOBMDIOPJP-QHCPKHFHSA-N 0 1 512.507 5.488 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCC(O)CC5)cc4cc32)c(Cl)cc1Cl ZINC000014945440 561743126 /nfs/dbraw/zinc/74/31/26/561743126.db2.gz SHXDIAJEJCIDRW-UHFFFAOYSA-N 0 1 567.473 6.163 1 30 KKEFMN COc1cc(Nc2c3sc(-c4cccc(CN5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357878 561761816 /nfs/dbraw/zinc/76/18/16/561761816.db2.gz LKFMKDARNQZUTE-UHFFFAOYSA-N 0 1 538.504 6.641 1 30 KKEFMN COc1ccc([C@](C#N)(CCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259947 561775455 /nfs/dbraw/zinc/77/54/55/561775455.db2.gz PHKCANZMBIZCFV-JGCGQSQUSA-N 0 1 546.733 6.769 1 30 KKEFMN COc1ccc([C@](C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273479 561777550 /nfs/dbraw/zinc/77/75/50/561777550.db2.gz WSYQXCUIGUQRGH-JGCGQSQUSA-N 0 1 546.733 7.117 1 30 KKEFMN COc1ccc([C@](C#N)(Cc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273778 561777711 /nfs/dbraw/zinc/77/77/11/561777711.db2.gz NOHMNIUJOQDSKP-PSXMRANNSA-N 0 1 594.777 7.342 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388037 561784908 /nfs/dbraw/zinc/78/49/08/561784908.db2.gz AIAQAZVHKNKTDU-RUHSALIPSA-N 0 1 727.574 6.182 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026395546 561786784 /nfs/dbraw/zinc/78/67/84/561786784.db2.gz DHQPHHROSYZCMG-BKKMXZSBSA-N 0 1 713.547 6.200 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396530 561787127 /nfs/dbraw/zinc/78/71/27/561787127.db2.gz HCGLONGKSUMFIX-YPBWTSSOSA-N 0 1 683.521 6.620 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401939 561788635 /nfs/dbraw/zinc/78/86/35/561788635.db2.gz CTKCHHDEEFCGOT-ZZICDDFFSA-N 0 1 727.618 7.987 1 30 KKEFMN CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC2CCCCC2)cc1 ZINC000026642822 561806994 /nfs/dbraw/zinc/80/69/94/561806994.db2.gz BEIVIEJLXARNLI-UHFFFAOYSA-N 0 1 580.751 5.325 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CC(C)(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109350 561840995 /nfs/dbraw/zinc/84/09/95/561840995.db2.gz AMVRDBMMKMRVFU-PSXMRANNSA-N 0 1 647.838 7.174 1 30 KKEFMN CN(C[C@@H](CCN1CCC(c2c(F)cccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027322105 561852804 /nfs/dbraw/zinc/85/28/04/561852804.db2.gz CYODUILFLGQJTM-WWUDGXSDSA-N 0 1 650.647 8.020 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027327233 561853926 /nfs/dbraw/zinc/85/39/26/561853926.db2.gz SQCUQSFCCBSBQM-UHFFFAOYSA-N 0 1 611.649 5.221 1 30 KKEFMN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)C=CCc1cnc[nH]1 ZINC000028119987 561904338 /nfs/dbraw/zinc/90/43/38/561904338.db2.gz QIHBCJUYVFGGLJ-UXBLZVDNSA-N 0 1 579.060 6.942 1 30 KKEFMN CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225577 561907915 /nfs/dbraw/zinc/90/79/15/561907915.db2.gz YFIFXXYJJRIEKS-AXPNXWCZSA-N 0 1 625.766 5.900 1 30 KKEFMN CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225577 561907917 /nfs/dbraw/zinc/90/79/17/561907917.db2.gz YFIFXXYJJRIEKS-AXPNXWCZSA-N 0 1 625.766 5.900 1 30 KKEFMN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(=O)C5=C(O)C=C(c6ccc(O)cc6)O[C@@H]54)c3)oc2c1 ZINC000028463371 561925743 /nfs/dbraw/zinc/92/57/43/561925743.db2.gz JQFOBPMPFZDXFI-ROJLCIKYSA-N 0 1 568.534 5.238 1 30 KKEFMN CC(=O)Nc1nc([C@H](CCN2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702741 561947200 /nfs/dbraw/zinc/94/72/00/561947200.db2.gz KWKOKANAOOZMKQ-QHCPKHFHSA-N 0 1 631.618 5.891 1 30 KKEFMN N#Cc1ccc(CN2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1 ZINC000028824664 561969843 /nfs/dbraw/zinc/96/98/43/561969843.db2.gz WYYWZHFAMLRDTM-UHFFFAOYSA-N 0 1 539.627 5.376 1 30 KKEFMN N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl ZINC000029127015 561999382 /nfs/dbraw/zinc/99/93/82/561999382.db2.gz LUUUTKDUZFFBKA-UHFFFAOYSA-N 0 1 520.036 6.421 1 30 KKEFMN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCc2ccc(F)c(F)c2F)cc1 ZINC000029130191 562002412 /nfs/dbraw/zinc/00/24/12/562002412.db2.gz BVZZQNZVAJXFFB-UHFFFAOYSA-N 0 1 555.000 6.313 1 30 KKEFMN CCCCCCCCc1csc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)n1 ZINC000034801604 562041227 /nfs/dbraw/zinc/04/12/27/562041227.db2.gz FKDJBADMHRTTEX-HKBQPEDESA-N 0 1 592.831 6.775 1 30 KKEFMN CC(C)(O)Cc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(OCCC4CC4)cc3c2c1 ZINC000035261448 562044972 /nfs/dbraw/zinc/04/49/72/562044972.db2.gz AGIXODHJAQQLTA-UHFFFAOYSA-N 0 1 500.602 6.772 1 30 KKEFMN CCCCCCCCS(=O)(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184728 562050399 /nfs/dbraw/zinc/05/03/99/562050399.db2.gz ULHQGMNUDAHQAP-JOCHJYFZSA-N 0 1 530.710 5.140 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324453 562055519 /nfs/dbraw/zinc/05/55/19/562055519.db2.gz NWGYXBHPLFBXGE-LMIIYESCSA-N 0 1 534.516 6.276 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324462 562055549 /nfs/dbraw/zinc/05/55/49/562055549.db2.gz BBCKQZTZCGMHOM-NUYCEAJWSA-N 0 1 576.553 6.046 1 30 KKEFMN CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330798 562055941 /nfs/dbraw/zinc/05/59/41/562055941.db2.gz VNKSKEFWZZAVHU-UHFFFAOYSA-N 0 1 605.799 8.550 1 30 KKEFMN C[C@H](O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351633 562058773 /nfs/dbraw/zinc/05/87/73/562058773.db2.gz TVYAGYAFMIHBHE-FQEVSTJZSA-N 0 1 549.502 5.658 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN5CCN(C)CC5)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858223 562061757 /nfs/dbraw/zinc/06/17/57/562061757.db2.gz VVGAJRGGBSETMW-UHFFFAOYSA-N 0 1 587.511 5.716 1 30 KKEFMN CCCCCCCCCCCCCCCCSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143140 562063783 /nfs/dbraw/zinc/06/37/83/562063783.db2.gz BXWFBXZXSGLVPU-AREMUKBSSA-O 0 1 526.785 7.446 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143153 562063830 /nfs/dbraw/zinc/06/38/30/562063830.db2.gz FSHMOCOVNGAJTL-MUUNZHRXSA-O 0 1 538.771 7.509 1 30 KKEFMN CCN(CC)C(=O)N1CCC2(C[C@@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157820 562069460 /nfs/dbraw/zinc/06/94/60/562069460.db2.gz KNDXJRKXDSPRCP-YTTGMZPUSA-N 0 1 589.637 7.493 1 30 KKEFMN C=C(C)[C@H]1Cc2c(O)c3c(=O)c4c(c(C/C=C(\C)CCC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000085739881 560066842 /nfs/dbraw/zinc/06/68/42/560066842.db2.gz RCSUVVNGRJMHQT-ZVYKEMNCSA-N 0 1 570.682 7.918 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631523 560067882 /nfs/dbraw/zinc/06/78/82/560067882.db2.gz UKFHVIAWFWKYKY-VBTAUBHQSA-N 0 1 574.742 5.613 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043300466 562647426 /nfs/dbraw/zinc/64/74/26/562647426.db2.gz KXNVHAWTIHPXHW-NDEPHWFRSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834332 562650976 /nfs/dbraw/zinc/65/09/76/562650976.db2.gz XCVSPJXNXIEEIB-DEOSSOPVSA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920066 562651264 /nfs/dbraw/zinc/65/12/64/562651264.db2.gz MFNWCMMAUWYLOD-LJAQVGFWSA-O 0 1 550.782 8.190 1 30 KKEFMN Cc1[nH]n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000044305195 562653407 /nfs/dbraw/zinc/65/34/07/562653407.db2.gz OAWGHDMXHHNCLN-YTTGMZPUSA-N 0 1 587.598 6.756 1 30 KKEFMN C=CCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC ZINC000044431096 562657746 /nfs/dbraw/zinc/65/77/46/562657746.db2.gz OSQXHDPWJAUAFQ-LJAQVGFWSA-O 0 1 550.782 7.676 1 30 KKEFMN N#Cc1ccc(CN2CCC(NC(=O)c3ccc(-c4nnc(-c5cccc6ccccc65)o4)cc3)CC2)cc1 ZINC000045302597 562660706 /nfs/dbraw/zinc/66/07/06/562660706.db2.gz VPAVFUDHJJFJQB-UHFFFAOYSA-N 0 1 513.601 5.823 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694904 562669895 /nfs/dbraw/zinc/66/98/95/562669895.db2.gz JGWZSZSEHHNPCR-GMCHKSTQSA-N 0 1 588.609 5.663 1 30 KKEFMN CCCCCCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCCN1CCN(C)CC1)C2=O ZINC000049761905 562676222 /nfs/dbraw/zinc/67/62/22/562676222.db2.gz ZFSDCFXXDBECLI-UHFFFAOYSA-N 0 1 520.762 6.406 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[N@H+]1C[C@H](C)N(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)C[C@@H]1C ZINC000049784919 562683853 /nfs/dbraw/zinc/68/38/53/562683853.db2.gz FDEPNMFPCSRMRB-VMPREFPWSA-N 0 1 568.847 7.750 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCCCCCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049785026 562683894 /nfs/dbraw/zinc/68/38/94/562683894.db2.gz PYCPJIWELLKLKR-ZRDIBKRKSA-N 0 1 611.614 8.640 1 30 KKEFMN CN(C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)c1cccnc1 ZINC000049785936 562684166 /nfs/dbraw/zinc/68/41/66/562684166.db2.gz OGXPPOYMNJGVMW-LQNQUEJISA-N 0 1 628.693 5.503 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)[nH]n1 ZINC000049802210 562685541 /nfs/dbraw/zinc/68/55/41/562685541.db2.gz UKCLCLYZNAHSFL-UHFFFAOYSA-N 0 1 517.736 7.954 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1 ZINC000053229146 562696624 /nfs/dbraw/zinc/69/66/24/562696624.db2.gz XIXZEORNMNADGH-UHFFFAOYSA-N 0 1 545.609 5.451 1 30 KKEFMN Cc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053276462 562697094 /nfs/dbraw/zinc/69/70/94/562697094.db2.gz MTFOFJIZLSONJH-UHFFFAOYSA-N 0 1 568.603 6.095 1 30 KKEFMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053313612 562697667 /nfs/dbraw/zinc/69/76/67/562697667.db2.gz MCFGKFVUYVDWJD-UHFFFAOYSA-N 0 1 531.582 5.061 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[N@H+](C)CCCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000058592675 562700633 /nfs/dbraw/zinc/70/06/33/562700633.db2.gz IKLNNURAIFQORE-AREMUKBSSA-N 0 1 676.377 6.381 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000058592675 562700634 /nfs/dbraw/zinc/70/06/34/562700634.db2.gz IKLNNURAIFQORE-AREMUKBSSA-N 0 1 676.377 6.381 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000058592259 562700559 /nfs/dbraw/zinc/70/05/59/562700559.db2.gz 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ZINC000150241326 562842986 /nfs/dbraw/zinc/84/29/86/562842986.db2.gz AUMMSWKMTZHLEG-UHFFFAOYSA-N 0 1 501.606 5.421 1 30 KKEFMN CC(C)=CCC/C(C)=C/C[C@@]12C(=O)[C@@](C/C=C(\C)CCC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2[O-] ZINC000150550157 562844540 /nfs/dbraw/zinc/84/45/40/562844540.db2.gz WREZSWUOQLQNBT-CIOIVYTLSA-N 0 1 670.931 10.785 1 30 KKEFMN CO[C@H]1/C=C\C(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O ZINC000169309212 562854251 /nfs/dbraw/zinc/85/42/51/562854251.db2.gz GIKGLKPLCJNLSS-XZRUNHJOSA-N 0 1 768.823 5.226 1 30 KKEFMN Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000169330006 562858635 /nfs/dbraw/zinc/85/86/35/562858635.db2.gz WBCMQHJYTWOLHI-URXFXBBRSA-N 0 1 525.024 5.726 1 30 KKEFMN COc1ccc(CSC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1 ZINC000169701087 562867977 /nfs/dbraw/zinc/86/79/77/562867977.db2.gz 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COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4Cl)nn3)c(OC)c2)c(OC)c1 ZINC000653727860 562909249 /nfs/dbraw/zinc/90/92/49/562909249.db2.gz AJMNDRYXEUIPRT-XBXARRHUSA-N 0 1 539.947 5.266 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)c(OC)c1 ZINC000653729346 562909375 /nfs/dbraw/zinc/90/93/75/562909375.db2.gz UGQFNINAERKBSQ-ONNFQVAWSA-N 0 1 521.957 5.127 1 30 KKEFMN Cc1c2cc(C#N)[nH]c2cc([O-])c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653729618 562909386 /nfs/dbraw/zinc/90/93/86/562909386.db2.gz XBRNYGKXUKOOSW-UHFFFAOYSA-N 0 1 500.550 5.240 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000653846646 562915248 /nfs/dbraw/zinc/91/52/48/562915248.db2.gz YURQYVLOLVWXOA-QSCAOHDJSA-N 0 1 614.590 6.530 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(Cl)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653873389 562916495 /nfs/dbraw/zinc/91/64/95/562916495.db2.gz LFNNHFWNTAWSGC-FELKJOBGSA-N 0 1 530.072 5.674 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(Cl)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653873389 562916496 /nfs/dbraw/zinc/91/64/96/562916496.db2.gz LFNNHFWNTAWSGC-FELKJOBGSA-N 0 1 530.072 5.674 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOCCOCCO[P@](=O)([O-])OCC[N+]1(C)CCCC1 ZINC000042921507 717128070 /nfs/dbraw/zinc/12/80/70/717128070.db2.gz PZQCIMODLNONHB-UHFFFAOYSA-O 0 1 550.782 7.655 1 30 KKEFMN CC[C@@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000082182246 717135254 /nfs/dbraw/zinc/13/52/54/717135254.db2.gz ULLCSSTZNGODKE-JPRVNOSKSA-N 0 1 722.700 5.956 1 30 KKEFMN CC[C@@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000082182245 717135370 /nfs/dbraw/zinc/13/53/70/717135370.db2.gz ULLCSSTZNGODKE-HOSLQCRUSA-N 0 1 722.700 5.956 1 30 KKEFMN CC[C@@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000082191233 717135449 /nfs/dbraw/zinc/13/54/49/717135449.db2.gz ZRUOGCKQVBXKOD-TZVBHKLMSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)O[C@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188836 717145506 /nfs/dbraw/zinc/14/55/06/717145506.db2.gz CKGYHPCQZHSHKS-XMMPIXPASA-O 0 1 510.673 5.866 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102190275 717145522 /nfs/dbraw/zinc/14/55/22/717145522.db2.gz GZGHIJOEOOMFMM-MUUNZHRXSA-O 0 1 538.771 7.245 1 30 KKEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000013589502 561721365 /nfs/dbraw/zinc/72/13/65/561721365.db2.gz WBKRBGCANDALOX-MHZLTWQESA-N 0 1 516.432 5.358 1 30 KKEFMN N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 ZINC000013641318 561722112 /nfs/dbraw/zinc/72/21/12/561722112.db2.gz HQHBDTOJHLOXRD-HSZRJFAPSA-N 0 1 512.507 5.488 1 30 KKEFMN CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000013646417 561722569 /nfs/dbraw/zinc/72/25/69/561722569.db2.gz KMSYVNUQWIRJRE-FSGOGVSDSA-N 0 1 522.601 6.075 1 30 KKEFMN COc1cc(C(C)=O)ccc1OCCCN1CC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825005 561732889 /nfs/dbraw/zinc/73/28/89/561732889.db2.gz UOQLSPFWTCFDKF-VWLOTQADSA-N 0 1 504.577 5.777 1 30 KKEFMN C[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000014177021 561737302 /nfs/dbraw/zinc/73/73/02/561737302.db2.gz OVXGKBLDYDDKIK-PURRSMJYSA-N 0 1 570.646 5.609 1 30 KKEFMN CCCCCCCCCCCC(=O)CCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000014262449 561738755 /nfs/dbraw/zinc/73/87/55/561738755.db2.gz QOSOYUYUIGBXTE-MHZLTWQESA-O 0 1 538.727 6.298 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388048 561784925 /nfs/dbraw/zinc/78/49/25/561784925.db2.gz AIAQAZVHKNKTDU-AQOTXWRISA-N 0 1 727.574 6.182 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394502 561786578 /nfs/dbraw/zinc/78/65/78/561786578.db2.gz VCWSHBPPIYZVOZ-XMWBVFOMSA-N 0 1 664.478 7.336 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398753 561787777 /nfs/dbraw/zinc/78/77/77/561787777.db2.gz RJJQCAFISBUDKV-RIGYWIICSA-N 0 1 699.520 5.545 1 30 KKEFMN C[C@H](NC(O)=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)c1ccccc1 ZINC000026650425 561808344 /nfs/dbraw/zinc/80/83/44/561808344.db2.gz PSUDCTAAYXAZSG-SANMLTNESA-N 0 1 615.755 7.253 1 30 KKEFMN O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCCc2ccccc2)cc1 ZINC000026651452 561808446 /nfs/dbraw/zinc/80/84/46/561808446.db2.gz ZCOHPOWCSRHBRU-UHFFFAOYSA-N 0 1 629.782 7.124 1 30 KKEFMN CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c(Br)c2s1 ZINC000027181825 561841900 /nfs/dbraw/zinc/84/19/00/561841900.db2.gz VZDPIIIAPBGJLE-UHFFFAOYSA-N 0 1 527.514 5.528 1 30 KKEFMN C(=NN=c1[nH]c2ccccc2s1)c1c2ccccc2c(C=NNc2nc3ccccc3s2)c2ccccc12 ZINC000027562926 561871228 /nfs/dbraw/zinc/87/12/28/561871228.db2.gz CHBLYFIGRVDSTN-LTTYKRRRSA-N 0 1 528.666 8.104 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C ZINC000027715691 561880183 /nfs/dbraw/zinc/88/01/83/561880183.db2.gz JDHACWXTMJXQFV-UETOGOEVSA-N 0 1 514.626 5.247 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028013633 561896814 /nfs/dbraw/zinc/89/68/14/561896814.db2.gz WSCADJXHCWOAEO-XSKWXTHNSA-N 0 1 696.752 8.065 1 30 KKEFMN CC[C@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028013633 561896816 /nfs/dbraw/zinc/89/68/16/561896816.db2.gz WSCADJXHCWOAEO-XSKWXTHNSA-N 0 1 696.752 8.065 1 30 KKEFMN CC(C)CCCCCCCCCCCC(=O)NCCCOc1c(Br)cc(C/C(=N/[O-])C(=O)NCCc2c[nH]c(N)[nH+]2)cc1Br ZINC000028570006 561938480 /nfs/dbraw/zinc/93/84/80/561938480.db2.gz KEIQTUCBMDEBLZ-VDMDNSBISA-N 0 1 742.598 7.081 1 30 KKEFMN CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000028712456 561952973 /nfs/dbraw/zinc/95/29/73/561952973.db2.gz VAOONXAHSRQBMT-CVKSISIWSA-N 0 1 521.543 5.121 1 30 KKEFMN C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1 ZINC000028761183 561958062 /nfs/dbraw/zinc/95/80/62/561958062.db2.gz VYQOBDLPNBDMFR-UMSFTDKQSA-N 0 1 570.778 5.796 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000028824572 561969764 /nfs/dbraw/zinc/96/97/64/561969764.db2.gz UJBWRGSHGTTWGX-DEOSSOPVSA-N 0 1 522.395 5.287 1 30 KKEFMN COc1nc(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126920 561999166 /nfs/dbraw/zinc/99/91/66/561999166.db2.gz FRBARNOCQLXUDO-UHFFFAOYSA-N 0 1 515.617 5.776 1 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)COCc1ccco1 ZINC000034149295 562038332 /nfs/dbraw/zinc/03/83/32/562038332.db2.gz RUUFDFCYQIPWGE-XPVDCPGKSA-N 0 1 525.649 5.727 1 30 KKEFMN CS(=O)(=O)N1CCC(CN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351857 562059279 /nfs/dbraw/zinc/05/92/79/562059279.db2.gz TWFUCQZIGXSGMC-PFPZSTESSA-N 0 1 556.107 5.215 1 30 KKEFMN CC1=C(CCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858539 562062076 /nfs/dbraw/zinc/06/20/76/562062076.db2.gz ZTZPCRFGJFGTFI-UHFFFAOYSA-N 0 1 708.900 5.529 1 30 KKEFMN CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O ZINC000038149163 562065871 /nfs/dbraw/zinc/06/58/71/562065871.db2.gz DYZHVOPXDKUAEV-SISPYIJRSA-N 0 1 611.739 5.765 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[NH2+]C(C)C)OCC ZINC000038155782 562067961 /nfs/dbraw/zinc/06/79/61/562067961.db2.gz QYZIFENMIRZXEQ-AREMUKBSSA-N 0 1 509.709 7.021 1 30 KKEFMN N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](CC(=O)[O-])CC4)cc2)c1 ZINC000038157828 562069382 /nfs/dbraw/zinc/06/93/82/562069382.db2.gz XPPOJACWEWZEPW-GDLZYMKVSA-N 0 1 548.540 6.116 1 30 KKEFMN CS(=O)(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157839 562069589 /nfs/dbraw/zinc/06/95/89/562069589.db2.gz USSYDUMONYMLCI-UHFFFAOYSA-N 0 1 554.569 6.117 1 30 KKEFMN CC(C)S(=O)(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157838 562069600 /nfs/dbraw/zinc/06/96/00/562069600.db2.gz LTECCXMPHSQXLK-UHFFFAOYSA-N 0 1 582.623 6.895 1 30 KKEFMN N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CCN(CC(N)=O)CC3)cc2)c1 ZINC000038157847 562069606 /nfs/dbraw/zinc/06/96/06/562069606.db2.gz SKYQKCDVSYMICA-UHFFFAOYSA-N 0 1 533.529 5.642 1 30 KKEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4c3C(=C[C@@]2(CO)Cc2ccc[nH]2)CCN4)c1 ZINC000085631506 560067873 /nfs/dbraw/zinc/06/78/73/560067873.db2.gz IYHPXUGITCFMJU-JUKUECOXSA-N 0 1 598.764 6.297 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631520 560067904 /nfs/dbraw/zinc/06/79/04/560067904.db2.gz QVPDBSVUTWHWLI-VBTAUBHQSA-N 0 1 572.726 5.693 1 30 biogenic,in-vitro KKEFMN CSc1ncc([C@H]2C(C(=O)Cc3ccccn3)=C(C)NC(C)=C2C(O)=Cc2cccnc2)n1Cc1ccccc1 ZINC000043078481 562645758 /nfs/dbraw/zinc/64/57/58/562645758.db2.gz FXOMOSJNUXSTSU-WJOKGBTCSA-N 0 1 549.700 5.302 1 30 KKEFMN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[nH]n2)n1 ZINC000043273769 562647265 /nfs/dbraw/zinc/64/72/65/562647265.db2.gz XDIKYYFOVGUYKR-XMMPIXPASA-N 0 1 523.730 6.125 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043278704 562647367 /nfs/dbraw/zinc/64/73/67/562647367.db2.gz JHQFITRKCSXTRP-MHZLTWQESA-O 0 1 508.745 7.883 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307767 562647585 /nfs/dbraw/zinc/64/75/85/562647585.db2.gz CHIOONRQPADCGE-DEOSSOPVSA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300608 562647436 /nfs/dbraw/zinc/64/74/36/562647436.db2.gz HEGQRCHJCNOFIL-SANMLTNESA-O 0 1 537.743 6.219 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC(C)=O ZINC000043352462 562647917 /nfs/dbraw/zinc/64/79/17/562647917.db2.gz LXVWPHASFWIRIS-AHKZPQOWSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+]1(C)CCCC1)OC ZINC000043379775 562648099 /nfs/dbraw/zinc/64/80/99/562648099.db2.gz ARAODYUNJXCABR-GDLZYMKVSA-O 0 1 550.782 7.654 1 30 KKEFMN CCCCCCCCCCCCCCCCO[C@H](C)[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409288 562648280 /nfs/dbraw/zinc/64/82/80/562648280.db2.gz KBJYPTKKKLPORU-XNMGPUDCSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC ZINC000043463026 562648616 /nfs/dbraw/zinc/64/86/16/562648616.db2.gz NEASSLYLGKYZRB-UHFFFAOYSA-N 0 1 522.682 8.561 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC ZINC000043462797 562648634 /nfs/dbraw/zinc/64/86/34/562648634.db2.gz FUMWLOYUEIVWAI-UHFFFAOYSA-N 0 1 550.736 9.341 1 30 KKEFMN O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCCC(=Cc2ccccc2Cl)C1=O ZINC000044351729 562654834 /nfs/dbraw/zinc/65/48/34/562654834.db2.gz MTIGDRNTDVVTCC-AEFWWWAKSA-N 0 1 614.572 9.490 1 30 KKEFMN Cc1nc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@H]2c2ccc(OCc3ccccc3)cc2F)cs1 ZINC000044404543 562656477 /nfs/dbraw/zinc/65/64/77/562656477.db2.gz GYIGAWCRGDXXOJ-WJOKGBTCSA-N 0 1 583.685 7.332 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[N@H+](C)Cc2ccc([O-])c(I)c2)C(C)C)cc1OC ZINC000058584059 562700232 /nfs/dbraw/zinc/70/02/32/562700232.db2.gz SPNOGNDTROPOFG-XMMPIXPASA-N 0 1 522.427 5.344 1 30 KKEFMN COc1ccc([C@@](C#N)(CCC[N@@H+](C)Cc2ccc([O-])c(I)c2)C(C)C)cc1OC ZINC000058584059 562700233 /nfs/dbraw/zinc/70/02/33/562700233.db2.gz SPNOGNDTROPOFG-XMMPIXPASA-N 0 1 522.427 5.344 1 30 KKEFMN CN1CCN(Cc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3ccc(Cl)cc3Cl)nc2)CC1 ZINC000045244922 562659676 /nfs/dbraw/zinc/65/96/76/562659676.db2.gz PUPJNCZQOQCZBP-UHFFFAOYSA-N 0 1 503.437 5.966 1 30 KKEFMN N=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000045496867 562662718 /nfs/dbraw/zinc/66/27/18/562662718.db2.gz ZKGCHTUYVMLBSI-XMMPIXPASA-N 0 1 519.630 5.066 1 30 KKEFMN O=C(C=Cc1ccc(OC(=O)c2ccccc2)cc1)C=C(O)C=Cc1ccc(OC(=O)c2ccccc2)cc1 ZINC000049068445 562663997 /nfs/dbraw/zinc/66/39/97/562663997.db2.gz GPELDDFWTOTDLP-JYFOCSDGSA-N 0 1 516.549 6.380 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCSCC5)cn4)ccc32)c(Cl)cc1Cl ZINC000049678566 562668581 /nfs/dbraw/zinc/66/85/81/562668581.db2.gz INUBRMUVKLXYCK-UHFFFAOYSA-N 0 1 536.488 6.776 1 30 KKEFMN C=CCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(OCCC=C)c2=O ZINC000049694908 562670016 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KKEFMN C[C@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000102156774 562812763 /nfs/dbraw/zinc/81/27/63/562812763.db2.gz NPPMHUYHRRXJOP-NQGDQHGFSA-N 0 1 505.968 5.628 1 30 KKEFMN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944639 562813686 /nfs/dbraw/zinc/81/36/86/562813686.db2.gz OELAZIOOJNXHDH-RWMTUNIVSA-N 0 1 527.882 5.677 1 30 KKEFMN O=[N+]([O-])c1cc(C(F)(F)F)c(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000103295549 562824524 /nfs/dbraw/zinc/82/45/24/562824524.db2.gz LQRQYSQBLVAFKW-UHFFFAOYSA-N 0 1 560.688 6.612 1 30 KKEFMN Cc1cc(C2CCC2)c(-c2nnc([C@@H]3CCCO3)[nH]2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000149996398 562842776 /nfs/dbraw/zinc/84/27/76/562842776.db2.gz BQPZXHDOOPTVKR-SANMLTNESA-N 0 1 513.617 5.872 1 30 KKEFMN CCN(Cc1ccccc1)Cc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC2=O)C3=O)cc1 ZINC000150542954 562844290 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CFSLAOSSBLNXQG-SMVZJLNCSA-N 0 1 594.756 7.212 1 30 KKEFMN COc1cc(C[N@@H+](C[C@H]2CC[C@H](C(=O)[O-])CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1C#CCN1C(=O)CCC1=O ZINC000473228801 562904326 /nfs/dbraw/zinc/90/43/26/562904326.db2.gz OSWXACCASYMKLW-MCEYFSPLSA-N 0 1 551.083 5.303 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000653706006 562907745 /nfs/dbraw/zinc/90/77/45/562907745.db2.gz KYFAILDZZVRCNT-DLFZDVPBSA-N 0 1 578.614 5.808 1 30 KKEFMN O=C(C=Cc1ccc(OCc2ccc(F)cc2)cc1)C=C(O)C=Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000653706329 562907855 /nfs/dbraw/zinc/90/78/55/562907855.db2.gz MHVGZCPKGHQGTC-MOEUFCPGSA-N 0 1 524.563 7.860 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840768 571745439 /nfs/dbraw/zinc/74/54/39/571745439.db2.gz NYSQCLMCGRAJJQ-AREMUKBSSA-N 0 1 537.719 6.805 1 30 endogenous,in-man KKEFMN CC(C#CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100781324 574412253 /nfs/dbraw/zinc/41/22/53/574412253.db2.gz WSLGBPCJDUQFND-HSOWOJDGSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCC[C@@H](CSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226653 717128482 /nfs/dbraw/zinc/12/84/82/717128482.db2.gz YHFXIWUSWCMHPO-SVBPBHIXSA-O 0 1 556.811 7.071 1 30 KKEFMN CCCCCCCCCCCCCCCCCCO[C@H](COC(C)=O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102189118 717145560 /nfs/dbraw/zinc/14/55/60/717145560.db2.gz JUWCSFLOVIGUFS-MUUNZHRXSA-O 0 1 552.754 7.036 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000254201601 717170175 /nfs/dbraw/zinc/17/01/75/717170175.db2.gz ULLCSSTZNGODKE-FJNDRGIHSA-N 0 1 722.700 5.956 1 30 KKEFMN CC[C@@H](C)[C@@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N@@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000254201612 717170194 /nfs/dbraw/zinc/17/01/94/717170194.db2.gz ULLCSSTZNGODKE-WYCDKRIISA-N 0 1 722.700 5.956 1 30 KKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@@H](N)C=O ZINC000085544915 291892845 /nfs/dbraw/zinc/89/28/45/291892845.db2.gz GNMRHYDYGAFNLI-NKQIOYEVSA-N 0 1 502.787 7.626 1 30 biogenic,in-vitro KKEFMN Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000003979291 561692194 /nfs/dbraw/zinc/69/21/94/561692194.db2.gz SQCNBRHPDWAEHY-UHFFFAOYSA-N 0 1 519.689 5.604 1 30 KKEFMN N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000003979960 561692405 /nfs/dbraw/zinc/69/24/05/561692405.db2.gz GWJDUOBMDIOPJP-HSZRJFAPSA-N 0 1 512.507 5.488 1 30 KKEFMN CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@H]1O[C@H](c3ccccc3)C=C[C@@H]1Oc1ccc(OC)cc1)C2 ZINC000008035748 561704840 /nfs/dbraw/zinc/70/48/40/561704840.db2.gz FAYBCRHOKZVQOA-ZZTVCBIESA-N 0 1 569.746 6.500 3 30 KKEFMN COC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475837 561714735 /nfs/dbraw/zinc/71/47/35/561714735.db2.gz ARWPPVOVOQJACY-UHFFFAOYSA-N 0 1 500.574 5.583 1 30 KKEFMN C[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000018066489 561758062 /nfs/dbraw/zinc/75/80/62/561758062.db2.gz OVXGKBLDYDDKIK-VKDIHFDUSA-N 0 1 570.646 5.609 1 30 KKEFMN Cc1cc(OCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl ZINC000022026635 561758860 /nfs/dbraw/zinc/75/88/60/561758860.db2.gz ZBNBYGOMIPZQBJ-IBBHUPRXSA-N 0 1 605.979 6.609 1 30 KKEFMN N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@@H](CCc3ccccc3)C2)c(Cl)c1 ZINC000025981859 561764025 /nfs/dbraw/zinc/76/40/25/561764025.db2.gz DZWRYJPRGCJOAS-VWLOTQADSA-N 0 1 532.069 5.147 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCN2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258571 561775327 /nfs/dbraw/zinc/77/53/27/561775327.db2.gz NLKKJTURYWKDCH-JRPXNJEYSA-N 0 1 518.679 6.334 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386810 561784525 /nfs/dbraw/zinc/78/45/25/561784525.db2.gz BIAFEJMLZNVRCH-BKKMXZSBSA-N 0 1 697.548 6.964 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394042 561786341 /nfs/dbraw/zinc/78/63/41/561786341.db2.gz CBVMBZMUENWLBJ-VQESQPHDSA-N 0 1 713.547 5.935 1 30 KKEFMN CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC(C)(C)C)cc1 ZINC000026720055 561815020 /nfs/dbraw/zinc/81/50/20/561815020.db2.gz WZKRVEFOLSRJOQ-UHFFFAOYSA-N 0 1 629.705 6.102 1 30 KKEFMN CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027319759 561852476 /nfs/dbraw/zinc/85/24/76/561852476.db2.gz YBCJKXKWUVGLAZ-UHFFFAOYSA-N 0 1 635.740 6.251 1 30 KKEFMN CCOC(=O)c1cn(Cc2cccc(F)c2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027323091 561852994 /nfs/dbraw/zinc/85/29/94/561852994.db2.gz FWLMUNVFNJJEDY-UHFFFAOYSA-N 0 1 611.649 5.221 1 30 KKEFMN CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027323989 561853149 /nfs/dbraw/zinc/85/31/49/561853149.db2.gz PCMRBIWLTCACTF-UHFFFAOYSA-N 0 1 611.649 5.221 1 30 KKEFMN C[C@@H](O[C@H]1OCCN(Cc2nn[n-]c2C[NH3+])[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027426070 561858425 /nfs/dbraw/zinc/85/84/25/561858425.db2.gz RZHUUXCHZATEMA-BGUDKVOASA-N 0 1 547.475 5.118 1 30 KKEFMN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCSCC1 ZINC000028113736 561903430 /nfs/dbraw/zinc/90/34/30/561903430.db2.gz DVUATEKKQZRNJW-RMKNXTFCSA-N 0 1 614.171 7.025 1 30 KKEFMN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1 ZINC000028124363 561904780 /nfs/dbraw/zinc/90/47/80/561904780.db2.gz QWYNDGPXFFALKC-UXBLZVDNSA-N 0 1 568.077 6.682 1 30 KKEFMN CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)[C@@]1(C)C4=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c3CC ZINC000028256893 561911595 /nfs/dbraw/zinc/91/15/95/561911595.db2.gz GBLNHZPKBBAAEG-PSXMRANNSA-N 0 1 604.762 8.017 1 30 KKEFMN CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@]1(C)C5=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c4CC)c(C)c3CC ZINC000028256893 561911597 /nfs/dbraw/zinc/91/15/97/561911597.db2.gz GBLNHZPKBBAAEG-PSXMRANNSA-N 0 1 604.762 8.017 1 30 KKEFMN O=C(C=N[N-]c1nc(-c2cccs2)ns1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028379565 561919877 /nfs/dbraw/zinc/91/98/77/561919877.db2.gz QLOZVXUIMJMQES-MUFRIFMGSA-N 0 1 528.107 6.045 1 30 KKEFMN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570431 561938715 /nfs/dbraw/zinc/93/87/15/561938715.db2.gz BVLMVGJWTZPXLY-BCAQGFRRSA-N 0 1 715.739 6.718 1 30 KKEFMN COc1cc(Nc2c3sc(-c4cccc(N5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637791 561941859 /nfs/dbraw/zinc/94/18/59/561941859.db2.gz QXTAARZFNDYHCI-UHFFFAOYSA-N 0 1 524.477 6.646 1 30 KKEFMN COc1cccc(N=C2C=C(N3CCN(Cc4cc(Cl)ccc4OC)CC3)C3=NO[C@@H]4c5ccccc5C(=O)C2[C@@H]34)c1 ZINC000028640436 561942882 /nfs/dbraw/zinc/94/28/82/561942882.db2.gz YGHHTXYMKKFYGD-BZKUTMRRSA-N 0 1 583.088 5.679 1 30 KKEFMN CC(C)N(CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650000 561945868 /nfs/dbraw/zinc/94/58/68/561945868.db2.gz PSLHRUILNLJKQN-ZQIDGUAPSA-N 0 1 515.048 6.375 1 30 KKEFMN CC(C)CCC1(CCC(C)C)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882548 561977094 /nfs/dbraw/zinc/97/70/94/561977094.db2.gz ZKURZKGNDGLFCJ-UHFFFAOYSA-N 0 1 573.737 5.233 1 30 KKEFMN CNc1nc(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126966 561999234 /nfs/dbraw/zinc/99/92/34/561999234.db2.gz QCVUEIXWZKWEDT-UHFFFAOYSA-N 0 1 514.633 5.809 1 30 KKEFMN CCCCCCCCS(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000036124643 562047520 /nfs/dbraw/zinc/04/75/20/562047520.db2.gz RHGFMQZQYHOZGD-AREMUKBSSA-N 0 1 515.716 6.649 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cncc(CN(C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858224 562061776 /nfs/dbraw/zinc/06/17/76/562061776.db2.gz QODMEQPQFDPNFK-UHFFFAOYSA-N 0 1 532.431 6.030 1 30 KKEFMN CCCCCCCCCCCCCCCCCCS(=O)(=O)C[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143166 562063775 /nfs/dbraw/zinc/06/37/75/562063775.db2.gz SSDWNZLAZQZHGA-NDEPHWFRSA-O 0 1 586.837 6.908 1 30 KKEFMN CCCCCCCCCCC[C@H](C)CCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148627 562065781 /nfs/dbraw/zinc/06/57/81/562065781.db2.gz FYIGNEKYKBVZFA-NSOVKSMOSA-O 0 1 538.771 7.365 1 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21 ZINC000038149164 562065924 /nfs/dbraw/zinc/06/59/24/562065924.db2.gz AMLSPZMXNWHYNG-XHIXVEKRSA-N 0 1 587.812 7.800 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[NH2+]C(C)(C)C)OCC ZINC000038155779 562067975 /nfs/dbraw/zinc/06/79/75/562067975.db2.gz HCUVQEZTXHVJHO-SANMLTNESA-N 0 1 523.736 7.411 1 30 KKEFMN C[C@@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)cc(-c5cc(F)c(F)c(F)c5)c4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1 ZINC000038157614 562069233 /nfs/dbraw/zinc/06/92/33/562069233.db2.gz DMLPNDZKMRCISV-CHWSQXEVSA-N 0 1 603.489 6.848 1 30 KKEFMN CCN(CC)C(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157840 562069602 /nfs/dbraw/zinc/06/96/02/562069602.db2.gz GNPDSBVWZVKOBO-UHFFFAOYSA-N 0 1 575.610 7.619 1 30 KKEFMN N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CCN(C(=O)c4cccs4)CC3)cc2)c1 ZINC000038157843 562069617 /nfs/dbraw/zinc/06/96/17/562069617.db2.gz PEBKTIURWUXCGV-UHFFFAOYSA-N 0 1 586.614 8.059 1 30 KKEFMN N#Cc1cccc(-c2ccc([C@@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157872 562069703 /nfs/dbraw/zinc/06/97/03/562069703.db2.gz JFMIBDAAZFALFW-UUWRZZSWSA-N 0 1 608.117 7.774 1 30 KKEFMN CC(C)c1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040949556 562085871 /nfs/dbraw/zinc/08/58/71/562085871.db2.gz IBAZJLFDEONECU-NDEPHWFRSA-N 0 1 523.555 5.779 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@](C)(CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000042784532 562087760 /nfs/dbraw/zinc/08/77/60/562087760.db2.gz KJGDUNACKSGMJN-HHHXNRCGSA-O 0 1 538.727 6.646 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3cscn3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000042805273 562089001 /nfs/dbraw/zinc/08/90/01/562089001.db2.gz KAMRNILTBNVHMB-SSEXGKCCSA-N 0 1 569.658 7.024 1 30 KKEFMN C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2)c1 ZINC000085629918 560068314 /nfs/dbraw/zinc/06/83/14/560068314.db2.gz SXQHLWDEAAUFFT-YFTVHVBSSA-N 0 1 560.735 5.615 1 30 biogenic,in-vitro KKEFMN C=CCN(Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067493 562645407 /nfs/dbraw/zinc/64/54/07/562645407.db2.gz QEGMJVYQPRKQPQ-MUUNZHRXSA-N 0 1 538.982 5.005 1 30 KKEFMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000043199873 562646840 /nfs/dbraw/zinc/64/68/40/562646840.db2.gz KNYRXFMLHDQTLC-AREMUKBSSA-N 0 1 529.946 5.618 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+]1(C)CCOCC1)OC ZINC000043379716 562648123 /nfs/dbraw/zinc/64/81/23/562648123.db2.gz YRQAXKFJNYGQKB-GDLZYMKVSA-O 0 1 566.781 6.890 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@H](C)C[N+](C)(C)C)OC ZINC000043379678 562648128 /nfs/dbraw/zinc/64/81/28/562648128.db2.gz JKGIBQQWKBVYAZ-VSGBNLITSA-O 0 1 538.771 7.508 1 30 KKEFMN CCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043860635 562651030 /nfs/dbraw/zinc/65/10/30/562651030.db2.gz MMUBSBFVWSIVGG-DEOSSOPVSA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCC1CCC(OCCO[P@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000043947509 562651316 /nfs/dbraw/zinc/65/13/16/562651316.db2.gz PFJDMPHCFZXDLC-UHFFFAOYSA-O 0 1 506.729 7.493 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3ccncn3)[C@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044280782 562652934 /nfs/dbraw/zinc/65/29/34/562652934.db2.gz YNMWDXQMMUROMD-HKBQPEDESA-N 0 1 564.617 6.357 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3nccs3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044306854 562653828 /nfs/dbraw/zinc/65/38/28/562653828.db2.gz PADXTVXIXFXYEJ-GDLZYMKVSA-N 0 1 569.658 7.024 1 30 KKEFMN Oc1c(Br)cc(Br)cc1CN=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000049679607 562668898 /nfs/dbraw/zinc/66/88/98/562668898.db2.gz IJZOGGRPJDTPNZ-AERZKKPOSA-N 0 1 522.049 6.794 1 30 KKEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CCN(c4ccccn4)CC3)ccc2o1 ZINC000049695409 562670522 /nfs/dbraw/zinc/67/05/22/562670522.db2.gz FAQJIZKBJRQPIA-UHFFFAOYSA-N 0 1 539.643 6.617 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[N@H+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)[C@H](C)C1 ZINC000049785037 562683903 /nfs/dbraw/zinc/68/39/03/562683903.db2.gz WOFVAFZQSVMEAF-MUUNZHRXSA-N 0 1 554.820 7.362 1 30 KKEFMN COC(=O)CCC#Cc1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1 ZINC000049872152 562689795 /nfs/dbraw/zinc/68/97/95/562689795.db2.gz PKMFIBDBCFDEMP-UHFFFAOYSA-N 0 1 535.800 7.396 1 30 KKEFMN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)cc3)oc1-2 ZINC000064490610 562705919 /nfs/dbraw/zinc/70/59/19/562705919.db2.gz FWHCEMZIZYPTOT-ACVGDBMHSA-N 0 1 558.715 8.350 1 30 KKEFMN C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066075583 562709988 /nfs/dbraw/zinc/70/99/88/562709988.db2.gz RTUQYAUUALKUBW-FQLAIMDPSA-N 0 1 556.619 5.680 1 30 KKEFMN COC(=O)CCCC(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078947 562710534 /nfs/dbraw/zinc/71/05/34/562710534.db2.gz MWVVUNLXBKCZNL-QNGMXQGTSA-N 0 1 509.559 5.205 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1 ZINC000066113273 562712186 /nfs/dbraw/zinc/71/21/86/562712186.db2.gz XXMPJCWBUFAROG-BCQPYYSESA-N 0 1 598.660 5.374 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066113281 562712207 /nfs/dbraw/zinc/71/22/07/562712207.db2.gz AOYMCPBZFOWZTD-LAFQKVLBSA-N 0 1 624.698 5.860 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072122158 562724439 /nfs/dbraw/zinc/72/44/39/562724439.db2.gz BKNDHGQSWJFQKC-FNHFJFMBSA-N 0 1 662.690 7.543 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072122161 562724451 /nfs/dbraw/zinc/72/44/51/562724451.db2.gz MFEQRSOWIITHKN-WDKMKQSKSA-N 0 1 680.680 7.682 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc3ccccc3c2)cc1 ZINC000073224432 562736652 /nfs/dbraw/zinc/73/66/52/562736652.db2.gz JJEYLRNMVPXBPE-LJAQVGFWSA-N 0 1 502.570 6.151 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCC[NH+]4CCN(C)CC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164895 562741310 /nfs/dbraw/zinc/74/13/10/562741310.db2.gz OJQZXWZEAZCJHU-MQSNAJSOSA-N 0 1 649.873 5.201 1 30 KKEFMN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCN(C)CC1 ZINC000084617321 562744842 /nfs/dbraw/zinc/74/48/42/562744842.db2.gz JSXROUZOPILBLB-GGAORHGYSA-N 0 1 723.645 5.782 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000084668567 562747649 /nfs/dbraw/zinc/74/76/49/562747649.db2.gz UHLASYTWKFUFRO-WNAAXNPUSA-N 0 1 508.743 9.634 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N[C@@H](CO)C(=O)OC ZINC000084670507 562748262 /nfs/dbraw/zinc/74/82/62/562748262.db2.gz RFSYRWYGDFUKGR-VXKWHMMOSA-N 0 1 650.106 5.249 1 30 KKEFMN C/C(=N\OC(=O)c1ccc(CN2CCN(C)CC2)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084672157 562748725 /nfs/dbraw/zinc/74/87/25/562748725.db2.gz USSIUCIUWMIZAP-YMRSEKIJSA-N 0 1 545.768 6.115 1 30 KKEFMN O=C(/C=C/c1cccc2ccccc12)c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1O ZINC000084688110 562749093 /nfs/dbraw/zinc/74/90/93/562749093.db2.gz ACFMRLABNZMZOQ-XNTDXEJSSA-N 0 1 540.417 6.423 1 30 KKEFMN O=C(/C=C/c1ccc(Br)cc1)c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1O ZINC000084688398 562749169 /nfs/dbraw/zinc/74/91/69/562749169.db2.gz KCJHHOYAAMORCT-LFYBBSHMSA-N 0 1 569.253 6.032 1 30 KKEFMN C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544844 562757932 /nfs/dbraw/zinc/75/79/32/562757932.db2.gz VRFHJXIDGMXTSZ-UHFFFAOYSA-N 0 1 823.369 8.000 1 30 KKEFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544917 562757996 /nfs/dbraw/zinc/75/79/96/562757996.db2.gz FWJCVFIDEYATTJ-MGBGTMOVSA-N 0 1 813.446 8.455 1 30 KKEFMN Cc1cc(CC2(NC([O-])=NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O ZINC000095547766 562758839 /nfs/dbraw/zinc/75/88/39/562758839.db2.gz LKOISZAXLYFGBX-UHFFFAOYSA-N 0 1 757.109 7.207 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@H]1c1ccccc1)[C@H]2c1ccccc1 ZINC000095571648 562769145 /nfs/dbraw/zinc/76/91/45/562769145.db2.gz ZZOKRSQSLSCEAE-LQDDJWCHSA-N 0 1 690.844 8.673 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095571648 562769146 /nfs/dbraw/zinc/76/91/46/562769146.db2.gz ZZOKRSQSLSCEAE-LQDDJWCHSA-N 0 1 690.844 8.673 1 30 KKEFMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3N=C3CC(C)(C)CC(=O)C3[C@@H]1c1ccccc1)C2 ZINC000095578655 562771334 /nfs/dbraw/zinc/77/13/34/562771334.db2.gz UYLMAOOKHVVQNI-UMSFTDKQSA-N 0 1 614.746 6.932 1 30 KKEFMN COCOc1ccc(/C=C/C(=O)c2c(O)c3c(c4c2O[C@](C)(CCC=C(C)C)C=C4)O[C@](C)(CCC=C(C)C)C=C3)cc1C(OC)OC ZINC000095589691 562775042 /nfs/dbraw/zinc/77/50/42/562775042.db2.gz XNIKYJHNFKZZHR-NKWDXDMASA-N 0 1 658.832 9.384 1 30 KKEFMN CCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000095604148 562780878 /nfs/dbraw/zinc/78/08/78/562780878.db2.gz XLAQPDKNKWNNLF-XRKRLSELSA-O 0 1 548.766 7.800 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610091 562784194 /nfs/dbraw/zinc/78/41/94/562784194.db2.gz SQNPCQVHVHOWEK-MVFPUZIOSA-N 0 1 754.600 6.079 1 30 KKEFMN CN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)[C@]2(C1)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272747 562794212 /nfs/dbraw/zinc/79/42/12/562794212.db2.gz DIZCMXPQOXLSEP-OYCZYRLKSA-N 0 1 676.471 9.081 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc3cc(C(=O)[O-])ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273109 562794412 /nfs/dbraw/zinc/79/44/12/562794412.db2.gz UMMYJMRFNJKFMP-QGHWIGIDSA-N 0 1 636.526 8.083 1 30 KKEFMN C=C1C(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C(C)C1C(=O)CCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000096910855 562800113 /nfs/dbraw/zinc/80/01/13/562800113.db2.gz BWQZGMATTMGURQ-UKRDRLCBSA-N 0 1 619.762 7.530 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccccc3Cl)c2)cc(Cl)c1O ZINC000096913581 562800258 /nfs/dbraw/zinc/80/02/58/562800258.db2.gz PGRMQYPDFIJMBR-UHFFFAOYSA-N 0 1 520.420 6.692 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931344 562803272 /nfs/dbraw/zinc/80/32/72/562803272.db2.gz QDCWPWKUIUQGQM-MKPDMIMOSA-N 0 1 504.583 5.442 1 30 KKEFMN Oc1ccccc1/C=N/n1c(=S)n(CN2CCN(Cc3ccccc3)CC2)nc1C12CC3CC(CC(C3)C1)C2 ZINC000096937737 562804320 /nfs/dbraw/zinc/80/43/20/562804320.db2.gz GSFOKJACESFECC-UZWMFBFFSA-N 0 1 542.753 5.245 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)c(C)cc3C3CCC3)[nH]c2C1 ZINC000150189500 562842961 /nfs/dbraw/zinc/84/29/61/562842961.db2.gz ITMFQCBXXFMUPN-UHFFFAOYSA-N 0 1 555.654 5.750 1 30 KKEFMN COC(=O)C[C@@H]1CC[N@@H+]([C@@H](C#CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291050 562851854 /nfs/dbraw/zinc/85/18/54/562851854.db2.gz LQLIXLQXXVQGEH-GJYUMDJZSA-N 0 1 820.901 7.960 1 30 KKEFMN COC(=O)C[C@@H]1CCN([C@@H](C#CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291050 562851855 /nfs/dbraw/zinc/85/18/55/562851855.db2.gz LQLIXLQXXVQGEH-GJYUMDJZSA-N 0 1 820.901 7.960 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCCC[NH+](C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169323995 562857220 /nfs/dbraw/zinc/85/72/20/562857220.db2.gz COXUWUFDUXATHC-BIZUNTBRSA-N 0 1 536.629 5.552 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+](C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169323989 562857235 /nfs/dbraw/zinc/85/72/35/562857235.db2.gz GRPUGDNPNSIBGT-FDAWAROLSA-N 0 1 522.602 5.162 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3cc(OCCC[NH+](C)C)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169324009 562857252 /nfs/dbraw/zinc/85/72/52/562857252.db2.gz IEYNATCRRJSZQE-FMFFXOCNSA-N 0 1 550.656 5.861 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000169351875 562863034 /nfs/dbraw/zinc/86/30/34/562863034.db2.gz CYCYTHVGGKTVRT-ZHHCVGHRSA-N 0 1 671.751 6.013 1 30 KKEFMN N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CCN2CCC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000169361577 562864219 /nfs/dbraw/zinc/86/42/19/562864219.db2.gz NFQYIJFUVNMCIC-FVBUEAAESA-N 0 1 511.041 5.152 1 30 KKEFMN COc1cc(C(=O)OCOC(=O)NCC(=O)[O-])ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204971305 562874673 /nfs/dbraw/zinc/87/46/73/562874673.db2.gz IBPCCKABOONOOP-IDHDNVRGSA-N 0 1 747.579 6.166 1 30 KKEFMN CCOc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000221786118 562879259 /nfs/dbraw/zinc/87/92/59/562879259.db2.gz BAOZMBPXQIZDNW-UHFFFAOYSA-N 0 1 514.577 5.624 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC3CCCCC3)c(OC)c2)ccc1OCC(=O)NC1CCCCC1 ZINC000473089548 562897429 /nfs/dbraw/zinc/89/74/29/562897429.db2.gz RTDGGSSIINKIJI-FICPWARLSA-N 0 1 646.781 6.097 1 30 KKEFMN CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)C(/C=[NH+]/CCCC[C@H](NC(C)=O)C(=O)[O-])=CC[C@H]32)O1 ZINC000473114981 562898985 /nfs/dbraw/zinc/89/89/85/562898985.db2.gz QBMIDLDNKXTGNJ-QJFXYEDNSA-N 0 1 570.771 5.040 1 30 KKEFMN CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000473131319 562900165 /nfs/dbraw/zinc/90/01/65/562900165.db2.gz ONHJVOVFAJTQMC-YADHBBJMSA-N 0 1 678.863 8.207 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(C)=O ZINC000473156046 562902439 /nfs/dbraw/zinc/90/24/39/562902439.db2.gz SHVLWVMPAQFDRW-QIOFRXPHSA-N 0 1 569.695 6.799 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)CCCCCCCCC ZINC000473161079 562902789 /nfs/dbraw/zinc/90/27/89/562902789.db2.gz ZRIVGSVCMNRMIH-JCEVFCMISA-N 0 1 681.911 9.919 1 30 KKEFMN C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473248430 562905033 /nfs/dbraw/zinc/90/50/33/562905033.db2.gz NZJNFVRPSDCMNG-AETRBLLXSA-N 0 1 725.924 9.376 1 30 KKEFMN O=C(C=Cc1ccc(OCc2ccc(F)cc2F)cc1)C=C(O)C=Cc1ccc(OCc2ccc(F)cc2F)cc1 ZINC000653703934 562907648 /nfs/dbraw/zinc/90/76/48/562907648.db2.gz JNJLIKNJRLIHNE-OWFWYVCQSA-N 0 1 560.543 8.139 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4F)nn3)c(OCc3cn(-c4ccc(F)cc4F)nn3)c2)c(OC)c1 ZINC000653729320 562909390 /nfs/dbraw/zinc/90/93/90/562909390.db2.gz LOKKWZASVFDPKI-YCRREMRBSA-N 0 1 702.621 6.181 1 30 KKEFMN CCCCCCCCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1 ZINC000653850982 562915561 /nfs/dbraw/zinc/91/55/61/562915561.db2.gz LCGADEKYBYILKU-FBMGVBCBSA-N 0 1 537.494 8.369 1 30 KKEFMN CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OCO)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630452 565163123 /nfs/dbraw/zinc/16/31/23/565163123.db2.gz HRRFAFCMUNIBDE-HPNXWYHWSA-N 0 1 678.870 7.124 1 30 biogenic,in-vitro KKEFMN C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)c1cc(O)c(O)c(Oc2cc([C@](C)(C=C)CC/C=C(/C)CCC=C(C)C)ccc2O)c1 ZINC000086039226 571794263 /nfs/dbraw/zinc/79/42/63/571794263.db2.gz SRYUFQNDYPIUQF-MYDVLMIXSA-N 0 1 626.922 12.429 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCC[C@@H](CSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226650 717128561 /nfs/dbraw/zinc/12/85/61/717128561.db2.gz YHFXIWUSWCMHPO-RRPNLBNLSA-O 0 1 556.811 7.071 1 30 KKEFMN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@@]2([C@@H](C)CC)C(=O)N1O ZINC000082191235 717135263 /nfs/dbraw/zinc/13/52/63/717135263.db2.gz ZRUOGCKQVBXKOD-IKBHANTDSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(=O)C(F)(F)CCCCCC ZINC000089469740 717137743 /nfs/dbraw/zinc/13/77/43/717137743.db2.gz RDVQEKAXYPFFSQ-JOCHJYFZSA-O 0 1 544.637 5.911 1 30 KKEFMN CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188534 717145481 /nfs/dbraw/zinc/14/54/81/717145481.db2.gz ZSEVSMVTTKNKHN-MUUNZHRXSA-O 0 1 580.764 6.953 1 30 KKEFMN CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188282 717145554 /nfs/dbraw/zinc/14/55/54/717145554.db2.gz ZEECREVTOCXSIM-HSZRJFAPSA-O 0 1 510.629 5.002 1 30 KKEFMN C=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188455 717145576 /nfs/dbraw/zinc/14/55/76/717145576.db2.gz RWCWDKDUSFBMHO-HHHXNRCGSA-O 0 1 578.748 6.729 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC(=O)N1CCC(CO[P@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000137220729 717151348 /nfs/dbraw/zinc/15/13/48/717151348.db2.gz KNVHLUCROWURAO-UHFFFAOYSA-O 0 1 577.808 7.936 1 30 investigational KKEFMN Cc1ccccc1-c1nc2c(C#N)c3n(c2c(N2CCN(CCc4ccc(F)c(F)c4)CC2)n1)CCCC3 ZINC000013559640 561719598 /nfs/dbraw/zinc/71/95/98/561719598.db2.gz IFLDIDBOMYRTRZ-UHFFFAOYSA-N 0 1 512.608 5.258 1 30 KKEFMN Cc1ccc(-c2cc(COc3ccc([C@]4(N)CCN([C@H](CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1 ZINC000014210750 561737967 /nfs/dbraw/zinc/73/79/67/561737967.db2.gz FMJMCCCTQPXQFS-LXANVCGNSA-N 0 1 552.675 5.096 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCN(C)CC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026148018 561767453 /nfs/dbraw/zinc/76/74/53/561767453.db2.gz LSTCMOOVQGRKHL-UHFFFAOYSA-N 0 1 538.504 6.641 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259942 561775508 /nfs/dbraw/zinc/77/55/08/561775508.db2.gz PHKCANZMBIZCFV-YTTGMZPUSA-N 0 1 546.733 6.769 1 30 KKEFMN COc1ccc([C@@](C#N)(Cc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273773 561777765 /nfs/dbraw/zinc/77/77/65/561777765.db2.gz NOHMNIUJOQDSKP-BHVANESWSA-N 0 1 594.777 7.342 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386818 561784670 /nfs/dbraw/zinc/78/46/70/561784670.db2.gz RLOWWIPAZLWNRL-FFEXHNSESA-N 0 1 711.575 7.354 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)NC[C@@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398375 561787652 /nfs/dbraw/zinc/78/76/52/561787652.db2.gz FXBKCVLPAPTQEU-VWQVLJIFSA-N 0 1 727.574 6.637 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)NC[C@@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398371 561787668 /nfs/dbraw/zinc/78/76/68/561787668.db2.gz FXBKCVLPAPTQEU-NOURIHGSSA-N 0 1 727.574 6.637 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398097 561787677 /nfs/dbraw/zinc/78/76/77/561787677.db2.gz UVOAJCZYUXEUOW-NHSOAGNASA-N 0 1 683.521 6.574 1 30 KKEFMN CCCc1nc(SC)c(C(=O)CC#N)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577583 561801902 /nfs/dbraw/zinc/80/19/02/561801902.db2.gz OGJSSLKTKNZGFF-UHFFFAOYSA-N 0 1 601.754 5.762 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@](C)(C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109344 561840986 /nfs/dbraw/zinc/84/09/86/561840986.db2.gz CZYNCIXDZFOXDH-WJVKJDHCSA-N 0 1 633.811 6.784 1 30 KKEFMN CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2c(C)c2sc(NC(=O)CN(CC)CC)nc21 ZINC000027179615 561841480 /nfs/dbraw/zinc/84/14/80/561841480.db2.gz SIEKKPSEPFMYGM-UHFFFAOYSA-N 0 1 534.708 5.251 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccncc3)n2c1=O ZINC000027311537 561850733 /nfs/dbraw/zinc/85/07/33/561850733.db2.gz BYLUGJPYXQURNV-UHFFFAOYSA-N 0 1 653.730 6.247 1 30 KKEFMN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1ccccc1Cl)Cc1c2ccccc2n(Cc2ccccc2Cl)c1[C@@H]3O5 ZINC000027623290 561872791 /nfs/dbraw/zinc/87/27/91/561872791.db2.gz HTYQJEUASZFXBU-QJMCPCMJSA-N 0 1 649.618 8.402 1 30 KKEFMN Oc1c(I)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1I ZINC000028522345 561929415 /nfs/dbraw/zinc/92/94/15/561929415.db2.gz PDDFPWUCCBRYAF-IFRROFPPSA-N 0 1 533.025 5.033 1 30 KKEFMN CC(=O)Nc1nc([C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702739 561947223 /nfs/dbraw/zinc/94/72/23/561947223.db2.gz KWKOKANAOOZMKQ-HSZRJFAPSA-N 0 1 631.618 5.891 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000029126778 561998894 /nfs/dbraw/zinc/99/88/94/561998894.db2.gz AKDHCVUHTNCVLX-FIUWIIBXSA-N 0 1 600.668 5.490 1 30 KKEFMN CSC(CCCCCCCCCC(=O)CC(C)=C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)(SC)SC ZINC000029342415 562015463 /nfs/dbraw/zinc/01/54/63/562015463.db2.gz IIDAUMFWDDMNJW-BCASOEALSA-N 0 1 606.957 6.057 1 30 KKEFMN O=c1cc(-c2ccc(Cl)cc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1 ZINC000036222900 562051885 /nfs/dbraw/zinc/05/18/85/562051885.db2.gz CDYGFQRKMFZWKB-UHFFFAOYSA-N 0 1 548.863 7.716 1 30 KKEFMN CC(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351658 562058961 /nfs/dbraw/zinc/05/89/61/562058961.db2.gz JRWYVJHQUYCIQI-HKBQPEDESA-N 0 1 561.513 6.328 1 30 KKEFMN CC(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351657 562058967 /nfs/dbraw/zinc/05/89/67/562058967.db2.gz JRWYVJHQUYCIQI-WJOKGBTCSA-N 0 1 561.513 6.328 1 30 KKEFMN N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](CC(=O)[O-])CC4)cc2)c1 ZINC000038157827 562069392 /nfs/dbraw/zinc/06/93/92/562069392.db2.gz XPPOJACWEWZEPW-LJAQVGFWSA-N 0 1 548.540 6.116 1 30 KKEFMN CC(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157845 562069604 /nfs/dbraw/zinc/06/96/04/562069604.db2.gz DQRDAEGIDASIQJ-UHFFFAOYSA-N 0 1 518.514 6.704 1 30 KKEFMN N#Cc1cccc(-c2ccc([C@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157873 562069744 /nfs/dbraw/zinc/06/97/44/562069744.db2.gz JFMIBDAAZFALFW-UMSFTDKQSA-N 0 1 608.117 7.774 1 30 KKEFMN CC(=O)N1c2cccc(Br)c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Cl)cc1Cl ZINC000040880501 562082566 /nfs/dbraw/zinc/08/25/66/562082566.db2.gz VVIUAAZLFIQDEI-QFIPXVFZSA-N 0 1 508.243 6.919 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@](C)(CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000042784531 562087738 /nfs/dbraw/zinc/08/77/38/562087738.db2.gz KJGDUNACKSGMJN-MHZLTWQESA-O 0 1 538.727 6.646 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3cscn3)[C@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000042805267 562089056 /nfs/dbraw/zinc/08/90/56/562089056.db2.gz KAMRNILTBNVHMB-PMERELPUSA-N 0 1 569.658 7.024 1 30 KKEFMN O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1)[C@]21CCC/C(=C\c2ccccc2)C1=O ZINC000042806721 562089822 /nfs/dbraw/zinc/08/98/22/562089822.db2.gz KYDWUOGAEQRZMB-KYMYMVILSA-N 0 1 545.682 8.183 1 30 KKEFMN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631536 560067816 /nfs/dbraw/zinc/06/78/16/560067816.db2.gz BXBOVOAJINEMQH-JQJBXXCASA-N 0 1 576.758 5.859 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630662 560068231 /nfs/dbraw/zinc/06/82/31/560068231.db2.gz VKSGOERHMFZJJK-WUKNDPDISA-N 0 1 528.693 6.656 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)CCCO)OC ZINC000043226657 562647187 /nfs/dbraw/zinc/64/71/87/562647187.db2.gz WJJUTXFKJFDTCE-NDEPHWFRSA-O 0 1 581.796 5.972 1 30 KKEFMN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043273887 562647305 /nfs/dbraw/zinc/64/73/05/562647305.db2.gz PVYFVRFKELNBRY-DHUJRADRSA-N 0 1 640.781 7.997 1 30 KKEFMN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccc(C)cc2[nH]1 ZINC000043422717 562648422 /nfs/dbraw/zinc/64/84/22/562648422.db2.gz FPVZETWRMUTBMS-UHFFFAOYSA-N 0 1 508.816 10.196 1 30 KKEFMN CCCCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427370 562648503 /nfs/dbraw/zinc/64/85/03/562648503.db2.gz LWMJQNANBRRULO-MHZLTWQESA-O 0 1 522.728 7.410 1 30 KKEFMN CCCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439655 562648533 /nfs/dbraw/zinc/64/85/33/562648533.db2.gz WBFXLRWAKFNLTK-AREMUKBSSA-O 0 1 508.701 7.019 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C ZINC000044404508 562656475 /nfs/dbraw/zinc/65/64/75/562656475.db2.gz ZKZYTTYJMLMHMN-HHHXNRCGSA-O 0 1 508.745 6.924 1 30 KKEFMN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cc(Cl)cc(Cl)c3O)nc(Nc3ccccc3)n2)cc1 ZINC000045302691 562660640 /nfs/dbraw/zinc/66/06/40/562660640.db2.gz XXARSXYTCIJXTA-BRJLIKDPSA-N 0 1 511.329 5.725 1 30 KKEFMN N#Cc1cnc2cc(-c3cnc(CNCCN4CCOCC4)s3)ccc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000049604955 562665101 /nfs/dbraw/zinc/66/51/01/562665101.db2.gz LOFHUTAPDUVXDT-UHFFFAOYSA-N 0 1 562.699 6.188 1 30 KKEFMN CCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762251 562676393 /nfs/dbraw/zinc/67/63/93/562676393.db2.gz OEJNEVMDTBUXDF-UHFFFAOYSA-N 0 1 507.671 7.362 1 30 KKEFMN C=CCN1CCC(N(CCC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)C(=O)OCc2ccccc2)CC1 ZINC000049780076 562681307 /nfs/dbraw/zinc/68/13/07/562681307.db2.gz MCNZXXWEAVVBTD-YTTGMZPUSA-N 0 1 693.704 8.333 1 30 KKEFMN CCN1CC[NH+](CC/C=C/c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000049780387 562681676 /nfs/dbraw/zinc/68/16/76/562681676.db2.gz YSOWEAROBZXTGU-FNORWQNLSA-N 0 1 540.495 6.215 1 30 KKEFMN Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3C)nc(N3CCOCC3)n2)c1 ZINC000049832315 562687225 /nfs/dbraw/zinc/68/72/25/562687225.db2.gz ZKZGOFJNOZLGMC-RPPGKUMJSA-N 0 1 591.308 5.054 1 30 KKEFMN CN1C[C@H](c2ccc(Cl)cc2)[C@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000049878009 562690430 /nfs/dbraw/zinc/69/04/30/562690430.db2.gz HUBSLFYEIIIZQB-NAPBLXKWSA-N 0 1 552.501 8.090 1 30 KKEFMN CC[N@@H+](C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053226573 562696507 /nfs/dbraw/zinc/69/65/07/562696507.db2.gz ROUOGAJBAYYYSR-UHFFFAOYSA-N 0 1 527.556 5.258 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]cnc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053229843 562696627 /nfs/dbraw/zinc/69/66/27/562696627.db2.gz QEMPRORXWCBTHS-UHFFFAOYSA-N 0 1 546.597 5.075 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4ccc(NC(C)=O)nc4)c3)cc2C(F)(F)F)CC1 ZINC000053314053 562697679 /nfs/dbraw/zinc/69/76/79/562697679.db2.gz WNFBBDLOTGPTSS-UHFFFAOYSA-N 0 1 563.624 5.157 1 30 KKEFMN O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076488 562710121 /nfs/dbraw/zinc/71/01/21/562710121.db2.gz JKBMUTRKHMTSAZ-KMQKRRGUSA-N 0 1 610.711 6.485 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cccnc3)C2=O)cc1 ZINC000066076864 562710202 /nfs/dbraw/zinc/71/02/02/562710202.db2.gz TXVAPQYRPLJCJE-WCSOOYJJSA-N 0 1 597.672 5.979 1 30 KKEFMN C[C@H](OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078937 562710532 /nfs/dbraw/zinc/71/05/32/562710532.db2.gz NGYJMTHZTWZBBY-JOFALOEGSA-N 0 1 543.620 6.467 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000066098422 562710967 /nfs/dbraw/zinc/71/09/67/562710967.db2.gz TVQHFANLISMQNE-XYLRDMDMSA-N 0 1 593.665 5.909 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc(NC[C@H](O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104442 562711710 /nfs/dbraw/zinc/71/17/10/562711710.db2.gz FLILCMVWRWFVSR-VWLOTQADSA-N 0 1 535.570 5.289 1 30 KKEFMN CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072106734 562721098 /nfs/dbraw/zinc/72/10/98/562721098.db2.gz REEHVCPDJGTBRM-DPVRLLIJSA-N 0 1 657.880 8.176 1 30 KKEFMN S=C1N=NC(c2cccnc2)N1N=Cc1ccccc1OCCCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1cccnc1 ZINC000072114013 562722581 /nfs/dbraw/zinc/72/25/81/562722581.db2.gz CVYNSXPKKCOZCA-XCUVAWFXSA-N 0 1 634.751 5.557 1 30 KKEFMN CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122174 562724542 /nfs/dbraw/zinc/72/45/42/562724542.db2.gz FYRASVZYPIAAJY-HFALMFSTSA-N 0 1 658.752 6.972 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000072123645 562724779 /nfs/dbraw/zinc/72/47/79/562724779.db2.gz VJRHIMINOJMJPN-PLCIKHDHSA-N 0 1 650.654 7.001 1 30 KKEFMN Nc1cc(Cn2c3ccc(Cl)cc3c(-c3ccc[nH]c3=O)c2C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)cc[nH+]1 ZINC000073220723 562736298 /nfs/dbraw/zinc/73/62/98/562736298.db2.gz JYZOTSYIQBHNNL-UHFFFAOYSA-N 0 1 568.442 5.022 1 30 KKEFMN CCCCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000073224425 562736667 /nfs/dbraw/zinc/73/66/67/562736667.db2.gz UMHJRBMXJPPVOD-GDLZYMKVSA-N 0 1 508.618 6.340 1 30 KKEFMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000073239960 562736852 /nfs/dbraw/zinc/73/68/52/562736852.db2.gz CDZAIKPFDSBGKO-VWLOTQADSA-N 0 1 520.507 6.016 1 30 KKEFMN CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)CCCC[C@@H]2CC(=C(C)O)C(=O)O2)O1 ZINC000073389918 562738562 /nfs/dbraw/zinc/73/85/62/562738562.db2.gz MQBRFDUVPJNHBO-IDOFVEFTSA-N 0 1 580.847 7.168 1 30 KKEFMN CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C1CC(C)(C)N(O)C(C)(C)C1 ZINC000073409668 562738726 /nfs/dbraw/zinc/73/87/26/562738726.db2.gz ARWNQZLAJQUWHK-UHFFFAOYSA-O 0 1 549.798 8.089 1 30 KKEFMN CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084587672 562743556 /nfs/dbraw/zinc/74/35/56/562743556.db2.gz RDTANKKXEPUITL-HQRWHSCBSA-N 0 1 585.768 5.899 1 30 KKEFMN CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084587672 562743557 /nfs/dbraw/zinc/74/35/57/562743557.db2.gz RDTANKKXEPUITL-HQRWHSCBSA-N 0 1 585.768 5.899 1 30 KKEFMN N#Cc1c(=O)[nH]c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(Cl)cc1 ZINC000084671454 562748593 /nfs/dbraw/zinc/74/85/93/562748593.db2.gz UAROVTJRYSCVJA-UHFFFAOYSA-N 0 1 639.908 5.832 1 30 KKEFMN CSc1ccccc1CN1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544824 562757918 /nfs/dbraw/zinc/75/79/18/562757918.db2.gz QSDXQZWJLWBNKS-PMERELPUSA-N 0 1 748.997 6.857 1 30 KKEFMN CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095549123 562759761 /nfs/dbraw/zinc/75/97/61/562759761.db2.gz GIKGILWDETZVHR-YSJGZBICSA-N 0 1 812.981 8.178 1 30 KKEFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(=O)(=O)N=C(N)N)cc5)cccc43)cc2)n1 ZINC000095550475 562760227 /nfs/dbraw/zinc/76/02/27/562760227.db2.gz PESIWVWBLGVFQM-UHFFFAOYSA-N 0 1 730.232 5.207 1 30 KKEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccc(C(=O)Nc4ccccc4)cc3nc2N2CCCCCC2)c1 ZINC000095585252 562773518 /nfs/dbraw/zinc/77/35/18/562773518.db2.gz TWKTZRQIKMITTE-SANMLTNESA-N 0 1 548.647 5.195 1 30 KKEFMN CCCC[NH+](CCCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc([O-])c(CC=C(C)C)c4O[C@]123 ZINC000095592796 562776044 /nfs/dbraw/zinc/77/60/44/562776044.db2.gz APPMUNLLBSTIHM-HOJSOAMMSA-N 0 1 577.762 6.319 1 30 KKEFMN COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCCC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606812 562782430 /nfs/dbraw/zinc/78/24/30/562782430.db2.gz HCRVHCSWPNGASC-UUWRZZSWSA-N 0 1 790.021 7.533 1 30 KKEFMN CCOC(=O)C1CCN(C(=O)CN2CCN(CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095613394 562786271 /nfs/dbraw/zinc/78/62/71/562786271.db2.gz ARGUIKFIPCGABR-YBFIFXMCSA-N 0 1 783.638 7.143 1 30 KKEFMN CC1(C)CC=C(c2nc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000096168487 562790695 /nfs/dbraw/zinc/79/06/95/562790695.db2.gz XAHCYEBHJYPIDD-UHFFFAOYSA-N 0 1 509.676 5.372 1 30 KKEFMN COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@H+](C4CC(c5ccc(F)c(C#N)c5)C4)C[C@@H]3C(=O)[O-])c2c1 ZINC000096905549 562798520 /nfs/dbraw/zinc/79/85/20/562798520.db2.gz MKCZIUZRIDIWGC-VIATWDCUSA-N 0 1 517.601 5.037 1 30 KKEFMN CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)cc1 ZINC000096928302 562802862 /nfs/dbraw/zinc/80/28/62/562802862.db2.gz SQJMEIRFCPTONA-UHFFFAOYSA-N 0 1 544.659 5.566 1 30 KKEFMN COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931384 562803269 /nfs/dbraw/zinc/80/32/69/562803269.db2.gz VVOFUDZBUVHMAQ-UIOOFZCWSA-N 0 1 523.427 6.187 1 30 KKEFMN Cc1nn(-c2ccccc2)c2nc(-n3[nH]c(=O)c(C#N)c3-c3cccs3)nc(-c3ccc(Cl)cc3)c12 ZINC000103221354 562817480 /nfs/dbraw/zinc/81/74/80/562817480.db2.gz PIZPCYAXOGDILY-UHFFFAOYSA-N 0 1 509.982 5.524 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228683 562817994 /nfs/dbraw/zinc/81/79/94/562817994.db2.gz MFEYQWIMJUBGDR-KEIPNQJHSA-N 0 1 562.667 6.005 1 30 KKEFMN CC[NH+](CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/[O-])c(OC)c3)c2)c(C)c1 ZINC000103228671 562818026 /nfs/dbraw/zinc/81/80/26/562818026.db2.gz TZHSPIZFGQCCHE-KEIPNQJHSA-N 0 1 564.683 6.251 1 30 KKEFMN O=C(Cc1ccccc1)N1CCC[C@@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000136916073 562831278 /nfs/dbraw/zinc/83/12/78/562831278.db2.gz VBIWNEWXJJXTHW-VCCBQJGDSA-N 0 1 596.684 6.095 1 30 KKEFMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000143327163 562834914 /nfs/dbraw/zinc/83/49/14/562834914.db2.gz YURQYVLOLVWXOA-CTOUCQIYSA-N 0 1 614.590 6.530 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21 ZINC000143327163 562834915 /nfs/dbraw/zinc/83/49/15/562834915.db2.gz YURQYVLOLVWXOA-CTOUCQIYSA-N 0 1 614.590 6.530 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2C1 ZINC000150244639 562842993 /nfs/dbraw/zinc/84/29/93/562842993.db2.gz MZGCCZIDMPGXJT-UHFFFAOYSA-N 0 1 523.637 5.360 1 30 KKEFMN CC(=O)c1ccc(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)c(C(C)C)c5c(c4O)C(=CNc4ccc(C(C)=O)cc4)C(=O)C(O)=C5)c([O-])c32)cc1 ZINC000150547422 562844488 /nfs/dbraw/zinc/84/44/88/562844488.db2.gz QEZKWINZGDYEMM-NBDJWBGESA-N 0 1 752.864 9.806 1 30 KKEFMN CC1(C)CC(=O)C(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000150578770 562845420 /nfs/dbraw/zinc/84/54/20/562845420.db2.gz SHTFODYPPUYQKZ-UHFFFAOYSA-N 0 1 642.462 8.216 1 30 KKEFMN COc1cc([C@H](C#CC(C)C)[N@H+]2CC[C@@H](CC(=O)[O-])C[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1 ZINC000169291213 562851881 /nfs/dbraw/zinc/85/18/81/562851881.db2.gz MFXXCQOJSTXKBJ-AEAGWUPHSA-N 0 1 553.625 6.837 1 30 KKEFMN CC(C)C[C@H](C(=O)NO)N1CC[C@@](N)(c2ccc(OCc3cc(C4CCCCC4)nc4ccccc34)cc2)C1=O ZINC000169329933 562858617 /nfs/dbraw/zinc/85/86/17/562858617.db2.gz SSSWULJHUZDXQI-QLWXXVCSSA-N 0 1 544.696 5.168 1 30 KKEFMN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cccc(-c4ncc(-c5cccc(O)c5)o4)c3)ccc2O1 ZINC000169337372 562859985 /nfs/dbraw/zinc/85/99/85/562859985.db2.gz LYNHJTNQYHSIFY-LWENYGCDSA-N 0 1 533.624 8.227 1 30 KKEFMN COc1cc(F)c(-c2ccc(-c3n[nH]c(=O)o3)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169687796 562865115 /nfs/dbraw/zinc/86/51/15/562865115.db2.gz FPSNIIBETVCUSI-LHHUKBANSA-N 0 1 727.633 9.563 1 30 KKEFMN COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(C#CC#Cc3ccc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3)cc2[nH]1)C(C)C ZINC000223252689 562880133 /nfs/dbraw/zinc/88/01/33/562880133.db2.gz WXROTVREXKJLCZ-PADFDGBLSA-N 0 1 762.912 5.423 1 30 KKEFMN Cc1ccsc1C(=CCC[N@H+]1CCN(CCON=C(c2ccccc2)c2ccccc2)C[C@H](C(=O)[O-])C1)c1sccc1C ZINC000299860005 562892865 /nfs/dbraw/zinc/89/28/65/562892865.db2.gz GGISDZXAUGEXSU-SSEXGKCCSA-N 0 1 613.849 7.036 1 30 KKEFMN CCCCCCCCCCCCCCCC[NH+]=C1C=CC(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C=C1 ZINC000377847125 562896369 /nfs/dbraw/zinc/89/63/69/562896369.db2.gz RUIGCPFEGJUYSX-UHFFFAOYSA-N 0 1 514.776 8.091 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)Nc3cccc4ccccc43)c(OC)c2)ccc1OCC(=O)Nc1cccc2ccccc21 ZINC000473087667 562897233 /nfs/dbraw/zinc/89/72/33/562897233.db2.gz LKSMJMKTPYQMFV-UJVIJXTRSA-N 0 1 734.805 8.783 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)N(C)c3ccccc3)c(OC)c2)ccc1OCC(=O)N(C)c1ccccc1 ZINC000473089542 562897443 /nfs/dbraw/zinc/89/74/43/562897443.db2.gz RNGSMDGNEKEHAV-XMZJFRRESA-N 0 1 662.739 6.525 1 30 KKEFMN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)CCC(=O)N5CCNCC5)CC[C@@]34C)[C@@H]2C1 ZINC000473117390 562899160 /nfs/dbraw/zinc/89/91/60/562899160.db2.gz ZFCLLTFVAYDKKW-QDEIUGLVSA-N 0 1 652.917 6.264 1 30 KKEFMN C/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C\C=C(/C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O ZINC000473154240 562902077 /nfs/dbraw/zinc/90/20/77/562902077.db2.gz FPBHSTHTCPCNBS-KLVYFJPZSA-N 0 1 527.658 6.228 1 30 KKEFMN O=C(C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)C=C(O)C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1 ZINC000653706331 562907842 /nfs/dbraw/zinc/90/78/42/562907842.db2.gz NELFPAAIIPLLNO-IPARUQOGSA-N 0 1 560.543 8.139 1 30 KKEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631473 565164624 /nfs/dbraw/zinc/16/46/24/565164624.db2.gz GRXFVTPBBIOPJM-JUKUECOXSA-N 0 1 600.780 6.256 1 30 biogenic,in-vitro KKEFMN CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C=C(O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100781320 574412259 /nfs/dbraw/zinc/41/22/59/574412259.db2.gz WSLGBPCJDUQFND-XIZQVAFWSA-N 0 1 598.868 9.139 1 30 endogenous,in-man KKEFMN CC[C@H](C)C1=C(OC(C)=O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000254078454 717169935 /nfs/dbraw/zinc/16/99/35/717169935.db2.gz PXGYYRKCFYOWID-GYPBXALBSA-N 0 1 764.737 5.961 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)[C@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043409233 717128837 /nfs/dbraw/zinc/12/88/37/717128837.db2.gz BSTRQKNRIZOUEG-AHKZPQOWSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCCO[C@@H](C)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409291 717128894 /nfs/dbraw/zinc/12/88/94/717128894.db2.gz KBJYPTKKKLPORU-BDYUSTAISA-O 0 1 538.727 6.644 1 30 KKEFMN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000082178628 717135345 /nfs/dbraw/zinc/13/53/45/717135345.db2.gz ZRUOGCKQVBXKOD-RXSNDSLRSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(=O)C(F)(F)CCCCCC ZINC000089469742 717137837 /nfs/dbraw/zinc/13/78/37/717137837.db2.gz RDVQEKAXYPFFSQ-QFIPXVFZSA-O 0 1 544.637 5.911 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000102188969 717145490 /nfs/dbraw/zinc/14/54/90/717145490.db2.gz UCCSHQOAOHRIDB-MUUNZHRXSA-O 0 1 566.781 7.426 1 30 KKEFMN CCCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102189018 717145565 /nfs/dbraw/zinc/14/55/65/717145565.db2.gz WEBYRFPRCUWIME-GDLZYMKVSA-O 0 1 566.781 7.426 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000169311065 717155498 /nfs/dbraw/zinc/15/54/98/717155498.db2.gz ZRUOGCKQVBXKOD-NTUYGVJYSA-N 0 1 680.663 5.736 1 30 KKEFMN C=C(C)[C@@H]1Cc2c(O)c3c(=O)c4c(c(CC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000013373232 561711689 /nfs/dbraw/zinc/71/16/89/561711689.db2.gz IGNKZOMBJGAKHN-KRWDZBQOSA-N 0 1 502.563 6.191 1 30 endogenous,in-man KKEFMN Cc1c(CCN2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)/C=C\c3ccccc3)cc3c2n1CCC3 ZINC000013740431 561726056 /nfs/dbraw/zinc/72/60/56/561726056.db2.gz BMLOOALXKYLMRW-ZHACJKMWSA-N 0 1 504.678 5.860 1 30 KKEFMN Cc1c(CCN2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3 ZINC000013740431 561726057 /nfs/dbraw/zinc/72/60/57/561726057.db2.gz BMLOOALXKYLMRW-ZHACJKMWSA-N 0 1 504.678 5.860 1 30 KKEFMN Cn1cncc1[C@H](OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc21)c1ccc(C#N)cc1 ZINC000014952446 561746378 /nfs/dbraw/zinc/74/63/78/561746378.db2.gz AKKQWZHJOANNGA-SSEXGKCCSA-N 0 1 533.613 5.424 1 30 KKEFMN COc1ccc([C@@](C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273474 561777593 /nfs/dbraw/zinc/77/75/93/561777593.db2.gz WSYQXCUIGUQRGH-YTTGMZPUSA-N 0 1 546.733 7.117 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388042 561784965 /nfs/dbraw/zinc/78/49/65/561784965.db2.gz AIAQAZVHKNKTDU-WCPRHLJJSA-N 0 1 727.574 6.182 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390555 561785650 /nfs/dbraw/zinc/78/56/50/561785650.db2.gz MSMBJZMONMUMMG-PPLUJJJLSA-N 0 1 727.574 6.325 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390559 561785686 /nfs/dbraw/zinc/78/56/86/561785686.db2.gz MSMBJZMONMUMMG-MHYJNGTISA-N 0 1 727.574 6.325 1 30 KKEFMN CN(CCc1ccccc1)C(O)=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026642237 561806756 /nfs/dbraw/zinc/80/67/56/561806756.db2.gz LBGFGHRPRLDYOY-UHFFFAOYSA-N 0 1 629.782 7.076 1 30 KKEFMN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109337 561841004 /nfs/dbraw/zinc/84/10/04/561841004.db2.gz CZYNCIXDZFOXDH-JADSYQMUSA-N 0 1 633.811 6.784 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3cccnc3)n2c1=O ZINC000027322766 561852998 /nfs/dbraw/zinc/85/29/98/561852998.db2.gz LDMUORPNCGWILW-UHFFFAOYSA-N 0 1 653.730 6.247 1 30 KKEFMN CC(C)N(Cc1n[nH]nc1CN1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1)C(C)C ZINC000027428817 561858948 /nfs/dbraw/zinc/85/89/48/561858948.db2.gz UENVXBNURKGZEE-KHWNGSORSA-N 0 1 631.637 7.278 1 30 KKEFMN CCc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)[C@]1(CC)C4=CCC(C#N)(C#N)C1(C#N)C#N)c(CC)c3CC ZINC000028251775 561911042 /nfs/dbraw/zinc/91/10/42/561911042.db2.gz PRBSAHLEOONKMA-WBCKFURZSA-N 0 1 660.870 9.169 1 30 KKEFMN CCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)c(CC)c4CC)[C@]1(CC)C3=CCC(C#N)(C#N)C1(C#N)C#N ZINC000028251775 561911044 /nfs/dbraw/zinc/91/10/44/561911044.db2.gz PRBSAHLEOONKMA-WBCKFURZSA-N 0 1 660.870 9.169 1 30 KKEFMN Oc1c(I)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1I ZINC000028523901 561930602 /nfs/dbraw/zinc/93/06/02/561930602.db2.gz RTARACCTAXNPAT-IFRROFPPSA-N 0 1 533.025 5.033 1 30 KKEFMN CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1 ZINC000028529692 561934282 /nfs/dbraw/zinc/93/42/82/561934282.db2.gz AKGIRNJXSHNYDR-UHFFFAOYSA-N 0 1 549.502 6.330 1 30 KKEFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 ZINC000028655633 561946669 /nfs/dbraw/zinc/94/66/69/561946669.db2.gz ACGVFMBQNSCSQI-SANMLTNESA-N 0 1 541.652 5.128 1 30 KKEFMN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228677 562008875 /nfs/dbraw/zinc/00/88/75/562008875.db2.gz QTTAKKFGDIMRIK-CEYGFPBPSA-N 0 1 563.790 7.387 1 30 KKEFMN CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1 ZINC000029470167 562025438 /nfs/dbraw/zinc/02/54/38/562025438.db2.gz MFBRLBRAUDQILR-MJPNWULPSA-N 0 1 536.642 6.126 1 30 KKEFMN CCCCCCCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000034801590 562041215 /nfs/dbraw/zinc/04/12/15/562041215.db2.gz QGNFYGRRQURMKJ-LJAQVGFWSA-N 0 1 577.751 5.701 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858219 562061821 /nfs/dbraw/zinc/06/18/21/562061821.db2.gz VZCDAZGPTQWPQE-UHFFFAOYSA-N 0 1 532.431 6.030 1 30 KKEFMN CCCCCCCCCCCCCCCCC(=O)COC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148625 562065785 /nfs/dbraw/zinc/06/57/85/562065785.db2.gz SJXVJSLBUVHEFI-HHHXNRCGSA-O 0 1 538.727 6.298 1 30 KKEFMN CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(C[S@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000038150239 562066307 /nfs/dbraw/zinc/06/63/07/562066307.db2.gz NDGZCXONAFXCEW-FMARWTIOSA-N 0 1 627.744 7.244 1 30 KKEFMN FC(F)(F)c1ccc(CNc2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1 ZINC000038157652 562069475 /nfs/dbraw/zinc/06/94/75/562069475.db2.gz YXRZIOJHLXKSAB-UHFFFAOYSA-N 0 1 588.478 6.953 1 30 KKEFMN FC(F)(F)c1ccc(CNc2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1 ZINC000038157652 562069477 /nfs/dbraw/zinc/06/94/77/562069477.db2.gz YXRZIOJHLXKSAB-UHFFFAOYSA-N 0 1 588.478 6.953 1 30 KKEFMN C=C(C)CC[C@]1(CCC(=C)CCC=C(C)C)C(=O)C2=C(O[C@H](C)[C@@H](C)C2=O)C([C@@H](CCC)CC(C)=O)C1=O ZINC000095912344 560057281 /nfs/dbraw/zinc/05/72/81/560057281.db2.gz RYCDSNOPINAKES-BEXWAKDESA-N 0 1 524.742 8.080 1 30 biogenic,in-vitro KKEFMN C[C@H](Cc1ccccc1)[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3ccnc(N)c3)c2)[C@@H](O)CCCC1 ZINC000085632063 560067626 /nfs/dbraw/zinc/06/76/26/560067626.db2.gz QHOAWMIHOGOVJS-KYVFHZRVSA-N 0 1 570.774 6.114 1 30 biogenic,in-vitro KKEFMN CC(C)(C)CC[C@H](CCC(F)(F)F)[N@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000043194397 562646681 /nfs/dbraw/zinc/64/66/81/562646681.db2.gz MNZOWHRBLOXBBE-QWFCFKBJSA-N 0 1 517.501 7.716 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300558 562647458 /nfs/dbraw/zinc/64/74/58/562647458.db2.gz KYYBWQLSBFSLQE-NDEPHWFRSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834337 562650963 /nfs/dbraw/zinc/65/09/63/562650963.db2.gz XCVSPJXNXIEEIB-XMMPIXPASA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCCCOC(C)(C)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043649711 562650636 /nfs/dbraw/zinc/65/06/36/562650636.db2.gz VWNCYSBSUWHVEY-MHZLTWQESA-O 0 1 552.754 7.034 1 30 KKEFMN CCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043860637 562651024 /nfs/dbraw/zinc/65/10/24/562651024.db2.gz MMUBSBFVWSIVGG-XMMPIXPASA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1 ZINC000044387577 562656139 /nfs/dbraw/zinc/65/61/39/562656139.db2.gz WUHDFSDEMJXQKB-UHFFFAOYSA-N 0 1 509.698 8.459 1 30 KKEFMN CCCCCCCCCCCCCC[C@H](COC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000044431152 562657761 /nfs/dbraw/zinc/65/77/61/562657761.db2.gz BRRAOCFWJYNWFK-LOSJGSFVSA-O 0 1 512.689 5.310 1 30 KKEFMN CC(C)CCOc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(CC(C)(C)O)cc3c2c1 ZINC000045257665 562659930 /nfs/dbraw/zinc/65/99/30/562659930.db2.gz NFIWTFUHOYGDPB-UHFFFAOYSA-N 0 1 502.618 7.018 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339191 562661550 /nfs/dbraw/zinc/66/15/50/562661550.db2.gz MXMABCVCSRDSMR-NHCUHLMSSA-N 0 1 503.462 6.075 1 30 KKEFMN N#CCN(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1 ZINC000049033252 562663433 /nfs/dbraw/zinc/66/34/33/562663433.db2.gz KBDYJFNXFJPZLV-UHFFFAOYSA-N 0 1 532.635 5.614 1 30 KKEFMN C=CCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC=C)c(OC)c1)[C@H](CO)O3)c(OCC=C)c2=O ZINC000049695274 562670361 /nfs/dbraw/zinc/67/03/61/562670361.db2.gz KDXYXPWYWXCHPO-NYDCQLBNSA-N 0 1 600.620 5.742 1 30 KKEFMN CC(N=Nc1ccc(I)cn1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2 ZINC000049745220 562673773 /nfs/dbraw/zinc/67/37/73/562673773.db2.gz ZADIWYPHRKHAFC-QEQPGMSJSA-N 0 1 629.296 6.840 1 30 KKEFMN CCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049763300 562676952 /nfs/dbraw/zinc/67/69/52/562676952.db2.gz ZWDVFZPEKBMXHF-UHFFFAOYSA-N 0 1 535.725 8.142 1 30 KKEFMN S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1N=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000049793778 562685169 /nfs/dbraw/zinc/68/51/69/562685169.db2.gz XEUVVKQFOHWUHF-AMVVHIIESA-N 0 1 561.454 7.308 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[nH]n1 ZINC000049802296 562685640 /nfs/dbraw/zinc/68/56/40/562685640.db2.gz QJUGOOPECIZKFV-UHFFFAOYSA-N 0 1 511.707 7.893 1 30 KKEFMN O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O ZINC000049881847 562691229 /nfs/dbraw/zinc/69/12/29/562691229.db2.gz SRLAZVAJADSVCJ-SAOSFIDQSA-N 0 1 581.662 8.461 1 30 KKEFMN CCCCCCCCCCCCCC(=O)NCCCOc1c(Br)cc(C/C(=N/[O-])C(=O)NCCc2c[nH]c(N)[nH+]2)cc1Br ZINC000049937622 562694946 /nfs/dbraw/zinc/69/49/46/562694946.db2.gz GKUJVGYRWHGSBN-NOACJBATSA-N 0 1 728.571 6.835 1 30 KKEFMN CCCCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@](=O)([O-])OCC[N+](C)(C)C)(C3)C2 ZINC000058590874 562700356 /nfs/dbraw/zinc/70/03/56/562700356.db2.gz VRIDWIMDCZMQNU-HTTSFZEZSA-O 0 1 502.697 6.570 1 30 KKEFMN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1Br ZINC000053293470 562697160 /nfs/dbraw/zinc/69/71/60/562697160.db2.gz QLLSKLPCLTYSAW-UHFFFAOYSA-N 0 1 517.431 5.468 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053295473 562697329 /nfs/dbraw/zinc/69/73/29/562697329.db2.gz BPUFQNUDSHDPKZ-UHFFFAOYSA-N 0 1 531.582 5.371 1 30 KKEFMN CCN1CC[NH+](Cc2cccc(-c3cc(-c4ccc(F)cc4[O-])nc(NC(=O)c4ccco4)c3C#N)c2)CC1 ZINC000053314543 562697684 /nfs/dbraw/zinc/69/76/84/562697684.db2.gz JLOUFXQEQKGJOU-UHFFFAOYSA-N 0 1 525.584 5.115 1 30 KKEFMN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@@H](NC(=O)C(O)C(F)(F)F)CC(C)(C)O2 ZINC000064474573 562705812 /nfs/dbraw/zinc/70/58/12/562705812.db2.gz CHLLVQZFMABVHW-UNMCSNQZSA-N 0 1 539.381 7.513 1 30 KKEFMN O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076491 562710143 /nfs/dbraw/zinc/71/01/43/562710143.db2.gz JKBMUTRKHMTSAZ-FZJIPRQGSA-N 0 1 610.711 6.485 1 30 KKEFMN COC(=O)CCCC(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078950 562710500 /nfs/dbraw/zinc/71/05/00/562710500.db2.gz MWVVUNLXBKCZNL-OWGOKANHSA-N 0 1 509.559 5.205 1 30 KKEFMN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078953 562710511 /nfs/dbraw/zinc/71/05/11/562710511.db2.gz DMEGNLHGQOTMBB-PWPFCPJYSA-N 0 1 586.645 6.177 1 30 KKEFMN C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097380 562710797 /nfs/dbraw/zinc/71/07/97/562710797.db2.gz YQFPSOWBOQRCKA-RDQNXICKSA-N 0 1 584.673 5.999 1 30 KKEFMN C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097381 562710807 /nfs/dbraw/zinc/71/08/07/562710807.db2.gz YQFPSOWBOQRCKA-LRLYEXDGSA-N 0 1 584.673 5.999 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000066097511 562710811 /nfs/dbraw/zinc/71/08/11/562710811.db2.gz DODQILWSNBZPKL-KHBDYWRFSA-N 0 1 590.677 5.562 1 30 KKEFMN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097849 562710876 /nfs/dbraw/zinc/71/08/76/562710876.db2.gz YPQAMEFZAOHVMZ-KMMXJTROSA-N 0 1 628.726 7.203 1 30 KKEFMN Cc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4cc(C(=O)/C=C/c5ccc(C)o5)ccc4O)CC3)cc2)o1 ZINC000066098206 562710894 /nfs/dbraw/zinc/71/08/94/562710894.db2.gz JZXSHUSIUVOYQQ-WSGPNKEYSA-N 0 1 536.628 6.309 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc(C[C@@H](O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104434 562711724 /nfs/dbraw/zinc/71/17/24/562711724.db2.gz PLRZDAARMASYET-RUZDIDTESA-N 0 1 520.555 5.419 1 30 KKEFMN CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)=N\[O-] ZINC000071317596 562718249 /nfs/dbraw/zinc/71/82/49/562718249.db2.gz OVHRAKAWLQRSHS-IWFGRPCPSA-N 0 1 500.643 5.223 1 30 KKEFMN CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122175 562724536 /nfs/dbraw/zinc/72/45/36/562724536.db2.gz FYRASVZYPIAAJY-YNQSDSNASA-N 0 1 658.752 6.972 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072126749 562725344 /nfs/dbraw/zinc/72/53/44/562725344.db2.gz LUMJPJWBEVODSH-IVRJLPLHSA-N 0 1 652.729 6.295 1 30 KKEFMN O=C1c2ccccc2[C@]2(O)N3C[C@]4(C(=O)/C(=C/c5cccc6ccccc56)C3)[C@@H](c3cccc5ccccc53)[C@@H]3CCCN3[C@@]124 ZINC000072174801 562731135 /nfs/dbraw/zinc/73/11/35/562731135.db2.gz MWBGOWFRPRXURP-QTDMJQBRSA-N 0 1 588.707 6.303 1 30 KKEFMN Oc1c(Br)cc(Br)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000072179498 562732352 /nfs/dbraw/zinc/73/23/52/562732352.db2.gz QLJRKLTVYNDGNO-FSJBWODESA-N 0 1 505.235 6.477 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072181500 562732773 /nfs/dbraw/zinc/73/27/73/562732773.db2.gz BPDDHMZGAHCLSN-DWOOMVRVSA-N 0 1 637.693 5.266 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073162884 562734178 /nfs/dbraw/zinc/73/41/78/562734178.db2.gz ISEQNYHFMBKSNB-HOXVFRLBSA-N 0 1 525.730 6.781 1 30 KKEFMN CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)O[C@](c1ccccc1)(C(C)(C)C)N2 ZINC000073371184 562738450 /nfs/dbraw/zinc/73/84/50/562738450.db2.gz MVWZIZIAULTPQD-HSZRJFAPSA-N 0 1 625.494 8.957 1 30 KKEFMN CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084595488 562743603 /nfs/dbraw/zinc/74/36/03/562743603.db2.gz VWCSGFVUTGZUSN-HWCFGDHISA-N 0 1 615.794 5.907 1 30 KKEFMN CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084595488 562743602 /nfs/dbraw/zinc/74/36/02/562743602.db2.gz VWCSGFVUTGZUSN-HWCFGDHISA-N 0 1 615.794 5.907 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541434 562756111 /nfs/dbraw/zinc/75/61/11/562756111.db2.gz QZJRHSQLPCOJGA-PWPDTINHSA-N 0 1 741.601 6.715 1 30 KKEFMN C=CCN(C(=O)OCc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544828 562757886 /nfs/dbraw/zinc/75/78/86/562757886.db2.gz ZCMLFWNNIBNHTF-UHFFFAOYSA-N 0 1 789.361 7.687 1 30 KKEFMN C=CCN(C(=O)OCc1ccc(C(=O)OC)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544830 562757902 /nfs/dbraw/zinc/75/79/02/562757902.db2.gz CXTYCVTVZHPFQN-UHFFFAOYSA-N 0 1 829.407 7.335 1 30 KKEFMN COC(=O)C[C@@H]1CCN([C@@H](C#CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095554583 562761294 /nfs/dbraw/zinc/76/12/94/562761294.db2.gz LQLIXLQXXVQGEH-QKYFPKMVSA-N 0 1 820.901 7.960 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(F)(F)C(=O)N3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)[C@H]3c3ccccc3)[C@@H]2c2ccccc2)C1 ZINC000095575118 562770211 /nfs/dbraw/zinc/77/02/11/562770211.db2.gz PJVQXDSKKPSYQW-XRSDMRJBSA-N 0 1 740.851 9.308 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)C(F)(F)C(=O)N3c4ccccc4N=C4CC(C)(C)CC(=O)C4[C@H]3c3ccccc3)[C@@H]2c2ccccc2)C1 ZINC000095575118 562770212 /nfs/dbraw/zinc/77/02/12/562770212.db2.gz PJVQXDSKKPSYQW-XRSDMRJBSA-N 0 1 740.851 9.308 1 30 KKEFMN CN(C)CC#Cc1cccc(-c2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665526 562788210 /nfs/dbraw/zinc/78/82/10/562788210.db2.gz ZTBPCZMKKHZXLN-RKCQUONGSA-N 0 1 620.819 6.282 1 30 KKEFMN COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@H+](C4CC(c5cc(C#N)ccc5F)C4)C[C@@H]3C(=O)[O-])c2c1 ZINC000096905569 562798549 /nfs/dbraw/zinc/79/85/49/562798549.db2.gz BKFPSRKQQPSRMK-ALKSUCKLSA-N 0 1 517.601 5.037 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3cccc(OC)c3)c2)cc(Cl)c1O ZINC000096913583 562800272 /nfs/dbraw/zinc/80/02/72/562800272.db2.gz PQGKCNDCMONNHF-UHFFFAOYSA-N 0 1 516.001 6.048 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc(OC)cc3)c2)cc(Cl)c1O ZINC000096913586 562800324 /nfs/dbraw/zinc/80/03/24/562800324.db2.gz BTPRTBTXVUSNLX-UHFFFAOYSA-N 0 1 516.001 6.048 1 30 KKEFMN Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)n1 ZINC000096921661 562801523 /nfs/dbraw/zinc/80/15/23/562801523.db2.gz KPRRUCOFESFWGU-KPGMTVGESA-N 0 1 567.111 6.691 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O ZINC000096928442 562802886 /nfs/dbraw/zinc/80/28/86/562802886.db2.gz IOFXSNNIVTWGOH-UTLPMFLDSA-N 0 1 504.623 6.387 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931350 562803239 /nfs/dbraw/zinc/80/32/39/562803239.db2.gz SEGBEXLBZNQFNH-WMPKNSHKSA-N 0 1 534.609 5.451 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096934419 562803826 /nfs/dbraw/zinc/80/38/26/562803826.db2.gz BLWXQMFGFDPBKH-WJBJUIIOSA-N 0 1 605.779 6.241 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C3CC3)[nH]c2C1 ZINC000098185391 562805905 /nfs/dbraw/zinc/80/59/05/562805905.db2.gz JSQSTBVSEYJBFD-UHFFFAOYSA-N 0 1 523.637 5.279 1 30 KKEFMN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C(=O)O1 ZINC000100769508 562807846 /nfs/dbraw/zinc/80/78/46/562807846.db2.gz WISKNICWMTXQNX-MYVCOICNSA-N 0 1 584.738 7.460 1 30 KKEFMN COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O[C@]3(C)C=C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]3O)cc2)ccc1O ZINC000103025621 562814057 /nfs/dbraw/zinc/81/40/57/562814057.db2.gz GZXCSJUAXCKPKE-PQDYMIOBSA-N 0 1 572.698 6.774 1 30 KKEFMN Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000103230440 562818205 /nfs/dbraw/zinc/81/82/05/562818205.db2.gz CGAKILQULRJJKC-UHFFFAOYSA-N 0 1 501.543 5.860 1 30 KKEFMN O=C(Cc1ccccc1)N1CCC[C@@H]1C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000136916119 562831269 /nfs/dbraw/zinc/83/12/69/562831269.db2.gz VBIWNEWXJJXTHW-WCOZXQIRSA-N 0 1 596.684 6.095 1 30 KKEFMN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@@H](c3cccc(Cl)c3)OC1=O)c1nc-2c(C#N)[nH]1 ZINC000147469442 562839388 /nfs/dbraw/zinc/83/93/88/562839388.db2.gz UVNQNQVOCFGZCT-ZODMCCGTSA-N 0 1 607.067 5.932 1 30 KKEFMN COC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2[C@@H]1C ZINC000150194518 562842935 /nfs/dbraw/zinc/84/29/35/562842935.db2.gz GYTLOWQBQPZVKG-FQEVSTJZSA-N 0 1 511.626 5.271 1 30 KKEFMN COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2[nH]1)C(C)C ZINC000150605288 562847759 /nfs/dbraw/zinc/84/77/59/562847759.db2.gz PCMPANVBPPRKDX-OXTACIITSA-N 0 1 821.017 7.148 1 30 KKEFMN COC(=O)C[C@@H]1CC[N@@H+]([C@H](C#CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291051 562851864 /nfs/dbraw/zinc/85/18/64/562851864.db2.gz LQLIXLQXXVQGEH-JXIXQXSKSA-N 0 1 820.901 7.960 1 30 KKEFMN COC(=O)C[C@@H]1CCN([C@H](C#CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291051 562851865 /nfs/dbraw/zinc/85/18/65/562851865.db2.gz LQLIXLQXXVQGEH-JXIXQXSKSA-N 0 1 820.901 7.960 1 30 KKEFMN COC(=O)C[C@@H]1CCN([C@@H](C#CC(C)C)c2ccc(-n3cnc(C)c3)c(OC)c2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291210 562851887 /nfs/dbraw/zinc/85/18/87/562851887.db2.gz JXTAMIXHZPMMRQ-FNHKZSGOSA-N 0 1 567.652 6.925 1 30 KKEFMN CCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCCCNC(C)=O)N[C@@]21c2ccccc2N(Cc2ccc(C(C)(C)C)cc2)C1=O ZINC000169294686 562852283 /nfs/dbraw/zinc/85/22/83/562852283.db2.gz PTYYCKAVMVESTQ-HBOAWYQJSA-N 0 1 656.912 6.746 1 30 KKEFMN C=C1C(=O)C(CCCCCCCCCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C(=O)C1OC ZINC000169307504 562853857 /nfs/dbraw/zinc/85/38/57/562853857.db2.gz CGBONOKNAQZGGS-UHFFFAOYSA-N 0 1 570.774 7.011 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cc(F)c(F)c(F)c3)C2=O)cc1 ZINC000169351876 562863022 /nfs/dbraw/zinc/86/30/22/562863022.db2.gz OVHAIWNMWMNECG-MMQFJNOCSA-N 0 1 650.654 7.001 1 30 KKEFMN COc1cc(C(=O)O[C@H](C)OC(=O)NCC(=O)[O-])ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204969984 562874656 /nfs/dbraw/zinc/87/46/56/562874656.db2.gz MOJSOONVBROIBQ-FKIWDGQVSA-N 0 1 761.606 6.554 1 30 KKEFMN CC(C)=CCC/C(C)=C/Cc1c(O)c(C/C=C(/C)CCC=C(C)C)cc(C(=O)/C=C/c2ccc(O)cc2)c1O ZINC000299855611 562891727 /nfs/dbraw/zinc/89/17/27/562891727.db2.gz AZJYCSHTSBMARY-HIRKKJAXSA-N 0 1 528.733 9.170 1 30 KKEFMN CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000377465524 562895859 /nfs/dbraw/zinc/89/58/59/562895859.db2.gz VSKYLFXFBOLELE-UHFFFAOYSA-O 0 1 607.778 6.206 1 30 KKEFMN COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(OC)c1OC ZINC000473112426 562898707 /nfs/dbraw/zinc/89/87/07/562898707.db2.gz CVJOIBIAYDRFPV-WUXMJOGZSA-N 0 1 522.406 5.716 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H]1CC[C@@](C)(C/C=C(\C)C(=O)c2c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc2=O)O1 ZINC000473160477 562902780 /nfs/dbraw/zinc/90/27/80/562902780.db2.gz XYWIRTVIPUYNFZ-NYTRTATCSA-N 0 1 527.658 6.468 1 30 KKEFMN COc1ccccc1/C=C/C(=O)c1ccc(OCCn2cc(CN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)nn2)cc1O ZINC000473168091 562903086 /nfs/dbraw/zinc/90/30/86/562903086.db2.gz KACPIBSMMPGEJX-FFAOWXMBSA-N 0 1 610.755 6.912 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000653706005 562907752 /nfs/dbraw/zinc/90/77/52/562907752.db2.gz KYFAILDZZVRCNT-DHIFEGFHSA-N 0 1 578.614 5.808 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccccc4Cl)nn3)c2)c(OC)c1 ZINC000653726395 562909100 /nfs/dbraw/zinc/90/91/00/562909100.db2.gz PTEFDTFCVOJPIL-CSKARUKUSA-N 0 1 521.957 5.127 1 30 KKEFMN CCCCCCCC[C@@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1cnc[nH]1 ZINC000653796576 562913179 /nfs/dbraw/zinc/91/31/79/562913179.db2.gz FSDYFPQUTSURIM-NVQXNPDNSA-N 0 1 525.756 5.886 1 30 KKEFMN C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1 ZINC000085629788 565162229 /nfs/dbraw/zinc/16/22/29/565162229.db2.gz SGDUCDSIXXZUCO-WZSLKZGSSA-N 0 1 652.832 6.988 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840796 571745455 /nfs/dbraw/zinc/74/54/55/571745455.db2.gz OYIDIWMHAJCRKH-MUUNZHRXSA-N 0 1 565.773 7.585 1 30 endogenous,in-man KKEFMN C=C[C@](C)(CC/C=C(/C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@](C)(C=C)CC/C=C(/C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039212 571794252 /nfs/dbraw/zinc/79/42/52/571794252.db2.gz SRYUFQNDYPIUQF-LEPWXYIESA-N 0 1 626.922 12.429 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCCCCOCC(CO[P@](=O)([O-])OCC[N+](C)(C)C)(OC)OC ZINC000043683117 717129190 /nfs/dbraw/zinc/12/91/90/717129190.db2.gz VCOAOWGTPUSGOW-UHFFFAOYSA-O 0 1 526.716 6.313 1 30 KKEFMN CC[C@@H](C)[C@]12Oc3cc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)ccc3O[N+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000049889551 717130612 /nfs/dbraw/zinc/13/06/12/717130612.db2.gz ULLCSSTZNGODKE-FPIRXGCNSA-N 0 1 722.700 5.956 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC ZINC000059061174 717131121 /nfs/dbraw/zinc/13/11/21/717131121.db2.gz FFLOXQLYEUNLJS-AREMUKBSSA-O 0 1 566.737 6.563 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000102188451 717145531 /nfs/dbraw/zinc/14/55/31/717145531.db2.gz BTUFMQGOQOCKKM-HHHXNRCGSA-O 0 1 580.764 6.953 1 30 KKEFMN CC[C@H](C)C1C(=O)[N@+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000254201608 717170234 /nfs/dbraw/zinc/17/02/34/717170234.db2.gz ULLCSSTZNGODKE-KRNPDVCNSA-N 0 1 722.700 5.956 1 30 KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)CCN[C@@H]4N)c2)c1 ZINC000085629982 291922100 /nfs/dbraw/zinc/92/21/00/291922100.db2.gz GLBNXWXJFLQDMX-RFDDTNRBSA-N 0 1 542.720 6.051 1 30 biogenic,in-vitro KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CCN5CCOCC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945453 561743147 /nfs/dbraw/zinc/74/31/47/561743147.db2.gz USDCHIMLKWYBFE-UHFFFAOYSA-N 0 1 563.485 6.716 1 30 KKEFMN CN1CCN(CCN(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000022933836 561760512 /nfs/dbraw/zinc/76/05/12/561760512.db2.gz WZTUZQBTOLXMEM-UHFFFAOYSA-N 0 1 525.550 5.669 1 30 KKEFMN COc1cc(Nc2c3sc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357840 561761794 /nfs/dbraw/zinc/76/17/94/561761794.db2.gz UMSARDQQPLVVRZ-UHFFFAOYSA-N 0 1 568.530 6.004 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCSCC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026162404 561768709 /nfs/dbraw/zinc/76/87/09/561768709.db2.gz IPFLCNKMDFMNRR-UHFFFAOYSA-N 0 1 541.529 7.443 1 30 KKEFMN COc1ccc([C@](C#N)(CCCCCN2Cc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026263118 561775830 /nfs/dbraw/zinc/77/58/30/561775830.db2.gz WQZQHTIOKOVIQA-WJOKGBTCSA-N 0 1 538.754 7.082 1 30 KKEFMN CCCc1nc(SC)c(C(=O)CSc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578235 561802903 /nfs/dbraw/zinc/80/29/03/561802903.db2.gz MRNHGYATSMCARX-UHFFFAOYSA-N 0 1 684.909 7.640 1 30 KKEFMN COc1ccc(-c2c(C#N)c3n(c2CN(C)CCc2ccccn2)c(=O)c(C(=O)OC(C2CC2)C2CC2)cn3Cc2ccccc2F)cc1 ZINC000027320378 561852410 /nfs/dbraw/zinc/85/24/10/561852410.db2.gz CSEQSALABAVZMY-UHFFFAOYSA-N 0 1 659.762 6.251 1 30 KKEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000027870256 561888225 /nfs/dbraw/zinc/88/82/25/561888225.db2.gz WBKRBGCANDALOX-HHHXNRCGSA-N 0 1 516.432 5.358 1 30 KKEFMN CC[C@@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028085507 561898980 /nfs/dbraw/zinc/89/89/80/561898980.db2.gz QXILTVSZVUBYFU-TWNSHOTESA-N 0 1 585.768 5.899 1 30 KKEFMN CC[C@@H](C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028085507 561898981 /nfs/dbraw/zinc/89/89/81/561898981.db2.gz QXILTVSZVUBYFU-TWNSHOTESA-N 0 1 585.768 5.899 1 30 KKEFMN CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028094316 561900543 /nfs/dbraw/zinc/90/05/43/561900543.db2.gz GLLOSAKUXNYYDK-YAFDPGIASA-N 0 1 682.725 7.675 1 30 KKEFMN CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028094316 561900545 /nfs/dbraw/zinc/90/05/45/561900545.db2.gz GLLOSAKUXNYYDK-YAFDPGIASA-N 0 1 682.725 7.675 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225573 561907958 /nfs/dbraw/zinc/90/79/58/561907958.db2.gz YFIFXXYJJRIEKS-CGQYIYCSSA-N 0 1 625.766 5.900 1 30 KKEFMN CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225573 561907959 /nfs/dbraw/zinc/90/79/59/561907959.db2.gz YFIFXXYJJRIEKS-CGQYIYCSSA-N 0 1 625.766 5.900 1 30 KKEFMN N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1 ZINC000028529531 561934187 /nfs/dbraw/zinc/93/41/87/561934187.db2.gz FQWZEXWDQQKQLD-UHFFFAOYSA-N 0 1 521.448 5.595 1 30 KKEFMN Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C(F)(F)F)CC2)c2ccc(C)cc2)cc1 ZINC000029395938 562018480 /nfs/dbraw/zinc/01/84/80/562018480.db2.gz ORUJCINTLKUHJM-UHFFFAOYSA-N 0 1 533.638 6.518 1 30 KKEFMN CCCCCCCCCC(=O)O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271169 562053093 /nfs/dbraw/zinc/05/30/93/562053093.db2.gz IXQPQADYPIEKQC-BHVANESWSA-N 0 1 620.825 8.504 1 30 KKEFMN Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc(F)c1F ZINC000036322368 562055259 /nfs/dbraw/zinc/05/52/59/562055259.db2.gz DMVKBKUYHCUYLK-UHFFFAOYSA-N 0 1 571.447 6.920 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)CCO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324351 562055404 /nfs/dbraw/zinc/05/54/04/562055404.db2.gz FYOURDLECHXYOY-CSEYDVTNSA-N 0 1 564.542 5.638 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)cn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858220 562061698 /nfs/dbraw/zinc/06/16/98/562061698.db2.gz ZRZFICFXWBONCR-UHFFFAOYSA-N 0 1 532.431 6.030 1 30 KKEFMN CCCCCCCCCCCCCCCCCCSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038143163 562063779 /nfs/dbraw/zinc/06/37/79/562063779.db2.gz MRBWTOADIJUJQN-HHHXNRCGSA-O 0 1 540.812 7.836 1 30 KKEFMN CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(C[S@@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000038150238 562066268 /nfs/dbraw/zinc/06/62/68/562066268.db2.gz NDGZCXONAFXCEW-DZUVLVPSSA-N 0 1 627.744 7.244 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[NH2+]C(C)(C)C)OCC ZINC000038155780 562067953 /nfs/dbraw/zinc/06/79/53/562067953.db2.gz HCUVQEZTXHVJHO-AREMUKBSSA-N 0 1 523.736 7.411 1 30 KKEFMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422353 562075864 /nfs/dbraw/zinc/07/58/64/562075864.db2.gz CNOFNQCCSDASTB-HHHXNRCGSA-N 0 1 509.528 5.273 1 30 KKEFMN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000040880724 562082651 /nfs/dbraw/zinc/08/26/51/562082651.db2.gz VZBRCRRODKYBEF-LJAQVGFWSA-N 0 1 517.025 6.788 1 30 in-vitro KKEFMN COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C\c1ccccc1 ZINC000095909423 560059823 /nfs/dbraw/zinc/05/98/23/560059823.db2.gz DJTINKKXBIBDGX-UJMVSVITSA-N 0 1 550.651 6.780 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1 ZINC000085631561 560067852 /nfs/dbraw/zinc/06/78/52/560067852.db2.gz ATZWVVYAHUKRDY-DLLPINGYSA-N 0 1 548.704 5.296 1 30 biogenic,in-vitro KKEFMN COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)c(Cc2cnc(N)cc2CCc2ccccc2)cc1O ZINC000085630687 560068225 /nfs/dbraw/zinc/06/82/25/560068225.db2.gz DTVCOLOOISDMRE-QZQOTICOSA-N 0 1 598.828 8.462 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCC(=O)N(C)C[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000043226776 562647202 /nfs/dbraw/zinc/64/72/02/562647202.db2.gz RBDUYSGXLNQLNB-MHZLTWQESA-O 0 1 551.770 6.561 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)CCCO)OC ZINC000043226659 562647204 /nfs/dbraw/zinc/64/72/04/562647204.db2.gz WJJUTXFKJFDTCE-MUUNZHRXSA-O 0 1 581.796 5.972 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307614 562647544 /nfs/dbraw/zinc/64/75/44/562647544.db2.gz VOQLMLYESBTNRB-AREMUKBSSA-O 0 1 537.743 6.219 1 30 KKEFMN CCCCCCCCCCCCCO[C@@H](CNC(=O)CCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043307555 562647576 /nfs/dbraw/zinc/64/75/76/562647576.db2.gz SKLPMACMKCGAMO-DEOSSOPVSA-O 0 1 509.689 5.439 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+]1(C)CCCC1)OC ZINC000043379773 562648096 /nfs/dbraw/zinc/64/80/96/562648096.db2.gz ARAODYUNJXCABR-LJAQVGFWSA-O 0 1 550.782 7.654 1 30 KKEFMN CCCCCCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000043562004 562649719 /nfs/dbraw/zinc/64/97/19/562649719.db2.gz PJQTYGPVOARZQL-UMSFTDKQSA-N 0 1 538.736 6.159 1 30 KKEFMN O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044281168 562653043 /nfs/dbraw/zinc/65/30/43/562653043.db2.gz RBJAZOOXHYZDMX-SAOSFIDQSA-N 0 1 614.572 9.490 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=C[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339201 562661545 /nfs/dbraw/zinc/66/15/45/562661545.db2.gz QVYPWFFWLVUYKN-FGZHOGPDSA-N 0 1 515.473 6.241 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339433 562661596 /nfs/dbraw/zinc/66/15/96/562661596.db2.gz ZXVNENVDUDZJOX-FCHUYYIVSA-N 0 1 517.489 6.465 1 30 KKEFMN C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCOCC4)cc3C2=O)cc1 ZINC000045358947 562662011 /nfs/dbraw/zinc/66/20/11/562662011.db2.gz KXGKXFKSSKOSEP-MWAVMZGNSA-N 0 1 510.678 5.632 1 30 KKEFMN CCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCCCNC(C)=O)N[C@]21c2ccccc2N(Cc2ccc(C(C)(C)C)cc2)C1=O ZINC000049604909 562665062 /nfs/dbraw/zinc/66/50/62/562665062.db2.gz PTYYCKAVMVESTQ-ZHSLTGLZSA-N 0 1 656.912 6.746 1 30 KKEFMN N#Cc1ccc(N2CCN(Cc3cccc(-c4cccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)c4)c3)CC2)nc1 ZINC000049626868 562667413 /nfs/dbraw/zinc/66/74/13/562667413.db2.gz BYCZZYSZPSFYFF-UHFFFAOYSA-N 0 1 538.577 6.505 1 30 KKEFMN CCN(CCNC(=NC(=O)c1ccccc1)Oc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000049694686 562669655 /nfs/dbraw/zinc/66/96/55/562669655.db2.gz BNVUKRIQSUQTEQ-UHFFFAOYSA-N 0 1 594.115 7.024 1 30 KKEFMN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[N@@H+](C(C)C)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000049723218 562673089 /nfs/dbraw/zinc/67/30/89/562673089.db2.gz OVBURPTZGUQJFX-RVCAHYAYSA-N 0 1 735.948 5.084 1 30 KKEFMN OCC1CCN(Cc2cccc(C#Cc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)n2)CC1 ZINC000049918095 562694432 /nfs/dbraw/zinc/69/44/32/562694432.db2.gz CFJUYSRMZVYHHE-UHFFFAOYSA-N 0 1 614.146 6.806 1 30 KKEFMN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1Br ZINC000053276472 562697092 /nfs/dbraw/zinc/69/70/92/562697092.db2.gz SVFUFLWHAVXRLA-UHFFFAOYSA-N 0 1 517.431 5.468 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000066075586 562710017 /nfs/dbraw/zinc/71/00/17/562710017.db2.gz GEHNNSMTSGEDPS-JOMZQFRJSA-N 0 1 582.657 6.166 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc([C@@H](O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066077556 562710313 /nfs/dbraw/zinc/71/03/13/562710313.db2.gz FOYBKQDGIVBTPS-SANMLTNESA-N 0 1 520.555 5.939 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000066097506 562710803 /nfs/dbraw/zinc/71/08/03/562710803.db2.gz DODQILWSNBZPKL-DBWJFVDUSA-N 0 1 590.677 5.562 1 30 KKEFMN O=C(COCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097899 562710841 /nfs/dbraw/zinc/71/08/41/562710841.db2.gz IDTJJANPYSJOJG-UQCAAUIWSA-N 0 1 529.593 6.078 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066113293 562712204 /nfs/dbraw/zinc/71/22/04/562712204.db2.gz STGWIXIERCOQNX-YNQSDSNASA-N 0 1 623.710 6.465 1 30 KKEFMN S=C1N=NC(c2cccnc2)N1N=Cc1ccccc1OCCOCCOCCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1cccnc1 ZINC000072119066 562723794 /nfs/dbraw/zinc/72/37/94/562723794.db2.gz VUPYNPKFKONHKT-PXDBBHOGSA-N 0 1 708.830 5.200 1 30 KKEFMN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3O)CC2)cc1 ZINC000072122132 562724402 /nfs/dbraw/zinc/72/44/02/562724402.db2.gz MCCWJGKAPAONSN-BYDSPXIWSA-N 0 1 666.432 9.120 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122159 562724448 /nfs/dbraw/zinc/72/44/48/562724448.db2.gz ZRCCITPXCNVMEI-QDKQGIKWSA-N 0 1 654.642 7.195 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072123647 562724790 /nfs/dbraw/zinc/72/47/90/562724790.db2.gz OWMAKUBUVXVPGM-HSOPDTQHSA-N 0 1 676.692 7.487 1 30 KKEFMN CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1 ZINC000072136872 562728195 /nfs/dbraw/zinc/72/81/95/562728195.db2.gz FXTAYCDVJNAKHY-UHFFFAOYSA-N 0 1 642.682 6.290 3 30 KKEFMN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc(O)cc(O)c2C(=O)C=Cc2cccc(Br)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170705 562730361 /nfs/dbraw/zinc/73/03/61/562730361.db2.gz GAOHXFQMRGZPCH-QVUHDTGZSA-N 0 1 693.503 5.695 1 30 KKEFMN COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178730 562732152 /nfs/dbraw/zinc/73/21/52/562732152.db2.gz KMUSZFHAVLGOED-PUHSMXRQSA-N 0 1 651.720 5.656 1 30 KKEFMN CCCCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073169014 562734770 /nfs/dbraw/zinc/73/47/70/562734770.db2.gz QCDWZKNKEIEYII-QOEFJPBVSA-N 0 1 607.876 8.897 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(-c3ccccc3)cc2)cc1 ZINC000073224429 562736650 /nfs/dbraw/zinc/73/66/50/562736650.db2.gz SGWSAAHJKGKEIS-WJOKGBTCSA-N 0 1 528.608 6.665 1 30 KKEFMN CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)O[C@@H](C(C)(C)C)N2 ZINC000073276368 562737296 /nfs/dbraw/zinc/73/72/96/562737296.db2.gz BRDSRSQOIIUZCM-ZDUSSCGKSA-N 0 1 549.396 7.431 1 30 KKEFMN CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)O[C@@](c1ccccc1)(C(C)(C)C)N2 ZINC000073371187 562738438 /nfs/dbraw/zinc/73/84/38/562738438.db2.gz MVWZIZIAULTPQD-QHCPKHFHSA-N 0 1 625.494 8.957 1 30 KKEFMN COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000082152304 562740078 /nfs/dbraw/zinc/74/00/78/562740078.db2.gz DJTINKKXBIBDGX-SVQXNTIBSA-N 0 1 550.651 6.780 1 30 KKEFMN CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C#N)c[nH]4)c3)cc(C(F)(F)F)c2)CC1 ZINC000084705509 562749897 /nfs/dbraw/zinc/74/98/97/562749897.db2.gz YNADGIAXXBCSQT-MWLSYYOVSA-N 0 1 611.628 6.146 1 30 KKEFMN C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCC)CCC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732110 562751774 /nfs/dbraw/zinc/75/17/74/562751774.db2.gz XZNSZFOZGVALPP-MTLDBKEKSA-N 0 1 647.948 6.343 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541433 562756113 /nfs/dbraw/zinc/75/61/13/562756113.db2.gz QZJRHSQLPCOJGA-AOFYLMAESA-N 0 1 741.601 6.715 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541949 562756410 /nfs/dbraw/zinc/75/64/10/562756410.db2.gz PXOYMRRBWTYUBA-FSYKJDDGSA-N 0 1 740.573 5.818 1 30 KKEFMN C=CCN(C(=O)NCc1ccc(C(N)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544842 562757925 /nfs/dbraw/zinc/75/79/25/562757925.db2.gz HROBPSVSUBFHCQ-UHFFFAOYSA-N 0 1 813.412 6.220 1 30 KKEFMN C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545346 562758051 /nfs/dbraw/zinc/75/80/51/562758051.db2.gz DECOIPDSXHSLKC-UHFFFAOYSA-N 0 1 839.368 7.879 1 30 KKEFMN O=C([O-])C[C@@H]1CC[N@@H+]([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095554528 562761328 /nfs/dbraw/zinc/76/13/28/562761328.db2.gz MVXLOAFTFDPCPK-BJINHMPWSA-N 0 1 807.858 8.298 1 30 KKEFMN O=C1c2ccccc2C(=O)C(CCCCCCCCCC[P+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)=C1[O-] ZINC000095559810 562762895 /nfs/dbraw/zinc/76/28/95/562762895.db2.gz LQQWYSIVYKYHML-UHFFFAOYSA-O 0 1 617.790 11.007 1 30 KKEFMN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4[nH+]ccn4c3cc1OC)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095564005 562764154 /nfs/dbraw/zinc/76/41/54/562764154.db2.gz NRWOZMXWHTZHDO-QGJPYHKQSA-N 0 1 818.994 5.392 1 30 KKEFMN CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 ZINC000095581690 562772278 /nfs/dbraw/zinc/77/22/78/562772278.db2.gz IJRHHLNXDXEDAA-UHFFFAOYSA-N 0 1 531.491 5.588 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2n[nH]cc2c1 ZINC000095594908 562776609 /nfs/dbraw/zinc/77/66/09/562776609.db2.gz MEIGAGGFRISEMW-UHFFFAOYSA-N 0 1 531.582 5.290 1 30 KKEFMN COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606830 562782454 /nfs/dbraw/zinc/78/24/54/562782454.db2.gz ODNXRXAXPHKAQQ-JGCGQSQUSA-N 0 1 761.967 6.753 1 30 KKEFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4N4CCOCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095612742 562785792 /nfs/dbraw/zinc/78/57/92/562785792.db2.gz ATBNCVGFQYBJBN-MGBGTMOVSA-N 0 1 788.009 5.972 1 30 KKEFMN COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)cc4c3[C@@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867175 562789823 /nfs/dbraw/zinc/78/98/23/562789823.db2.gz YTBOMPZNOCTSRG-DQUZMXRDSA-N 0 1 706.909 5.871 1 30 KKEFMN CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO ZINC000095867145 562789827 /nfs/dbraw/zinc/78/98/27/562789827.db2.gz VUKKQKWUKXUOKX-HZPSQHKISA-N 0 1 652.905 6.386 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3cnc4ccccc4c3)c2)cc(Cl)c1O ZINC000096913594 562800328 /nfs/dbraw/zinc/80/03/28/562800328.db2.gz DGOAZVSOUXTJNT-UHFFFAOYSA-N 0 1 537.023 6.587 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931408 562803258 /nfs/dbraw/zinc/80/32/58/562803258.db2.gz XMSCMGSFQFTUHZ-KAYWLYCHSA-N 0 1 502.567 5.350 1 30 KKEFMN Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096933796 562803698 /nfs/dbraw/zinc/80/36/98/562803698.db2.gz XGUQGRIMPQZQHP-VZCXXUHHSA-N 0 1 573.781 6.841 1 30 KKEFMN CN1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934426 562803916 /nfs/dbraw/zinc/80/39/16/562803916.db2.gz ZKXRUYBBIZVVIO-WEWGFSBGSA-N 0 1 547.699 5.070 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3ccc(OCCC[NH+](C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228677 562818000 /nfs/dbraw/zinc/81/80/00/562818000.db2.gz OGODQKJBENIMOR-FMFFXOCNSA-N 0 1 550.656 5.861 1 30 KKEFMN Cc1cc(C)c(Nc2cc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103241222 562819542 /nfs/dbraw/zinc/81/95/42/562819542.db2.gz QKJQNOAIQIBWTB-UHFFFAOYSA-N 0 1 596.761 5.485 1 30 KKEFMN CN1CCN(c2ccc(N(C(=O)c3ccc(C(F)(F)F)cc3)c3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 ZINC000103269217 562822745 /nfs/dbraw/zinc/82/27/45/562822745.db2.gz HZWWCPLFNYEADZ-UHFFFAOYSA-N 0 1 601.633 5.527 1 30 KKEFMN O[C@@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115424813 562828909 /nfs/dbraw/zinc/82/89/09/562828909.db2.gz XBROGAQWWPPLOD-XXBNENTESA-N 0 1 568.892 6.500 1 30 KKEFMN OC1(C(F)(F)F)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1 ZINC000136918838 562831343 /nfs/dbraw/zinc/83/13/43/562831343.db2.gz VNXUKSFLBZQILZ-UHFFFAOYSA-N 0 1 500.948 5.570 1 30 KKEFMN Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)C(=O)C(=O)C3=CNc1ccccn1)C(=CNc1ccccn1)C(=O)C(=O)C2C(C)C ZINC000150578006 562845407 /nfs/dbraw/zinc/84/54/07/562845407.db2.gz LFSUEEBUCHJGCP-CDSIFPFTSA-N 0 1 638.768 8.682 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cc(F)c(F)c(F)c3)C2=O)cc1 ZINC000169351877 562863013 /nfs/dbraw/zinc/86/30/13/562863013.db2.gz OVHAIWNMWMNECG-PLCIKHDHSA-N 0 1 650.654 7.001 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12 ZINC000299850686 562890659 /nfs/dbraw/zinc/89/06/59/562890659.db2.gz CSLXWXSYBCBLKZ-UHFFFAOYSA-N 0 1 731.824 5.707 1 30 KKEFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12 ZINC000299851974 562890799 /nfs/dbraw/zinc/89/07/99/562890799.db2.gz LNLJMGHNVYZKPU-UHFFFAOYSA-N 0 1 616.692 5.250 1 30 KKEFMN CCOC(=O)CCCOc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OCCCC(=O)OCC)c(OC)c2)cc1OC ZINC000299858302 562892423 /nfs/dbraw/zinc/89/24/23/562892423.db2.gz DPECOBOYEMWSBC-DNXGVPOFSA-N 0 1 596.673 5.886 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299865462 562894376 /nfs/dbraw/zinc/89/43/76/562894376.db2.gz TXUPXPHLKSBIPH-MXPLWLCUSA-N 0 1 595.909 7.869 1 30 KKEFMN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccc(O)c(Br)c1 ZINC000473105910 562898226 /nfs/dbraw/zinc/89/82/26/562898226.db2.gz TZNZKXRPUMQNBZ-OZEOTOAESA-N 0 1 526.383 5.836 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1ccc(F)cc1 ZINC000473155233 562902374 /nfs/dbraw/zinc/90/23/74/562902374.db2.gz QOGNVCUCKCQSOQ-INSCVMTNSA-N 0 1 649.756 8.232 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(OCCCCCCC)c2=O ZINC000653691246 562906727 /nfs/dbraw/zinc/90/67/27/562906727.db2.gz ORASTLVRCFLNPL-ZLHGTEGGSA-N 0 1 676.803 8.452 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4Cl)nn3)c(OCc3cn(-c4ccc(F)cc4Cl)nn3)c2)c(OC)c1 ZINC000653729303 562909357 /nfs/dbraw/zinc/90/93/57/562909357.db2.gz GOYJBRKAOVFUOG-YCRREMRBSA-N 0 1 735.531 7.210 1 30 KKEFMN Cc1c2cc(C#N)n(Cc3cn[nH]c3)c2cc([O-])c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653733702 562909536 /nfs/dbraw/zinc/90/95/36/562909536.db2.gz MJIOPEYNMSKHNT-UHFFFAOYSA-N 0 1 580.640 5.484 1 30 KKEFMN N#Cc1ccc(S(=O)(=O)Cc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100904953 581101009 /nfs/dbraw/zinc/10/10/09/581101009.db2.gz QSNLPOUOPUCCQP-SANMLTNESA-N 0 1 503.620 5.392 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000059723350 717132095 /nfs/dbraw/zinc/13/20/95/717132095.db2.gz KDXVSDQFHRZPKV-RUZDIDTESA-O 0 1 538.683 5.782 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC(C)=O ZINC000043352778 717128911 /nfs/dbraw/zinc/12/89/11/717128911.db2.gz WSVFWYHGDYXRMI-VPUSJEBWSA-O 0 1 538.727 6.644 1 30 KKEFMN CCCCCCCCCCCCCCCCSC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043683165 717129492 /nfs/dbraw/zinc/12/94/92/717129492.db2.gz CTGXNLQQXGCVHS-MHZLTWQESA-O 0 1 540.812 7.836 1 30 KKEFMN CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000085480335 717136414 /nfs/dbraw/zinc/13/64/14/717136414.db2.gz ZAOLUUYNQPAHMS-HHHXNRCGSA-O 0 1 566.737 6.563 1 30 KKEFMN CC[C@H](C)C1=C(OC(C)=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(OC(C)=O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000085846097 717137372 /nfs/dbraw/zinc/13/73/72/717137372.db2.gz PXGYYRKCFYOWID-UJDMIEGDSA-N 0 1 764.737 5.961 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC=O ZINC000102188897 717145497 /nfs/dbraw/zinc/14/54/97/717145497.db2.gz BBASNTQPDXPDFB-RUZDIDTESA-O 0 1 510.673 5.866 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188429 717145504 /nfs/dbraw/zinc/14/55/04/717145504.db2.gz LWDJUBRBHIVQQB-AREMUKBSSA-O 0 1 552.710 6.173 1 30 KKEFMN CC(C)=CCOc1ccc(C=CC(=O)c2ccccc2O)cc1-c1cc(CCC(=O)c2ccccc2O)ccc1OCC=C(C)C ZINC000095912876 291911243 /nfs/dbraw/zinc/91/12/43/291911243.db2.gz ATJDLCGPDFHQQI-GHRIWEEISA-N 0 1 616.754 9.166 1 30 biogenic,in-vitro KKEFMN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035756 561704847 /nfs/dbraw/zinc/70/48/47/561704847.db2.gz MRTIEDLPTXQBSF-DTIBNGPASA-N 0 1 718.895 7.862 1 30 KKEFMN Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/[O-])c3ccc(Br)cc3)CC2)CC1 ZINC000013474987 561714612 /nfs/dbraw/zinc/71/46/12/561714612.db2.gz KCYWZQVQSDYWBO-XLVZBRSZSA-N 0 1 512.492 5.651 1 30 KKEFMN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1cccc(F)c1)Nc1ccccc1 ZINC000013489680 561715974 /nfs/dbraw/zinc/71/59/74/561715974.db2.gz WXQHHWNBEINPKT-IZLXSDGUSA-N 0 1 531.701 5.325 1 30 KKEFMN COc1cc(C(C)=O)ccc1OCCCN1CC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825003 561732851 /nfs/dbraw/zinc/73/28/51/561732851.db2.gz UOQLSPFWTCFDKF-RUZDIDTESA-N 0 1 504.577 5.777 1 30 KKEFMN CCCCCCCCCCCC(=O)N1C(=O)O[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@@H]1CCC ZINC000014096118 561736412 /nfs/dbraw/zinc/73/64/12/561736412.db2.gz WDIMHMFQRHBEKD-FCHUYYIVSA-O 0 1 507.629 5.263 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc32)c(Cl)cc1C ZINC000014945446 561743166 /nfs/dbraw/zinc/74/31/66/561743166.db2.gz RPEJFDATCICOSJ-UHFFFAOYSA-N 0 1 547.055 5.818 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc32)c(Cl)cc1Cl ZINC000023357865 561761750 /nfs/dbraw/zinc/76/17/50/561761750.db2.gz JIHWYZNENLBYIH-UHFFFAOYSA-N 0 1 538.504 6.641 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390550 561785699 /nfs/dbraw/zinc/78/56/99/561785699.db2.gz MSMBJZMONMUMMG-LNKYELFASA-N 0 1 727.574 6.325 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394050 561786369 /nfs/dbraw/zinc/78/63/69/561786369.db2.gz CBVMBZMUENWLBJ-CLGWIKJLSA-N 0 1 713.547 5.935 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396901 561787305 /nfs/dbraw/zinc/78/73/05/561787305.db2.gz JBKANADLNPFWIK-FLMHUIBVSA-N 0 1 739.629 8.133 1 30 KKEFMN CCOCCCNC(=O)CN1CCN(CC[C@@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026401928 561788673 /nfs/dbraw/zinc/78/86/73/561788673.db2.gz PDGGHHMVDHHHGY-JOYRINLYSA-N 0 1 729.590 6.884 1 30 KKEFMN CN(C)CCO/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12 ZINC000026740592 561818018 /nfs/dbraw/zinc/81/80/18/561818018.db2.gz IKUVLHPTCPSEIE-ZWWQSBRASA-N 0 1 596.732 6.298 1 30 KKEFMN CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027081030 561835041 /nfs/dbraw/zinc/83/50/41/561835041.db2.gz DOJHCLMMZBGBQY-MUQYBZNMSA-N 0 1 650.824 5.147 1 30 KKEFMN CCN(CC)CCO/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099671 561838477 /nfs/dbraw/zinc/83/84/77/561838477.db2.gz JNNXNBLIENMIHA-QWGNJLLNSA-N 0 1 522.860 5.992 1 30 KKEFMN CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O ZINC000027407821 561855876 /nfs/dbraw/zinc/85/58/76/561855876.db2.gz CVOBQYJEMLBSKG-UHFFFAOYSA-N 0 1 593.659 5.082 1 30 KKEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877509 561888774 /nfs/dbraw/zinc/88/87/74/561888774.db2.gz XDXQZGILJBYQMV-MUUNZHRXSA-N 0 1 530.459 5.353 1 30 KKEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877516 561888790 /nfs/dbraw/zinc/88/87/90/561888790.db2.gz XDXQZGILJBYQMV-NDEPHWFRSA-N 0 1 530.459 5.353 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020497 561898393 /nfs/dbraw/zinc/89/83/93/561898393.db2.gz UTVKHQZZUQTDQT-HTGHOQDLSA-N 0 1 571.741 5.509 1 30 KKEFMN CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020497 561898395 /nfs/dbraw/zinc/89/83/95/561898395.db2.gz UTVKHQZZUQTDQT-HTGHOQDLSA-N 0 1 571.741 5.509 1 30 KKEFMN CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224427 561907613 /nfs/dbraw/zinc/90/76/13/561907613.db2.gz BNHPIVFPOYQMFP-UWFHWKMJSA-N 0 1 669.819 5.917 1 30 KKEFMN CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028224427 561907615 /nfs/dbraw/zinc/90/76/15/561907615.db2.gz BNHPIVFPOYQMFP-UWFHWKMJSA-N 0 1 669.819 5.917 1 30 KKEFMN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(=O)C5=C(O)C=C(c6ccc(O)cc6)O[C@@H]54)c3)oc2c1 ZINC000028463367 561925769 /nfs/dbraw/zinc/92/57/69/561925769.db2.gz JQFOBPMPFZDXFI-AJQTZOPKSA-N 0 1 568.534 5.238 1 30 KKEFMN C=CC[C@@H](N[C@@H](CO)c1ccccc1)c1cn(Cc2ccccc2Cl)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000028646689 561945280 /nfs/dbraw/zinc/94/52/80/561945280.db2.gz RGCWMUIONDSNMA-IZLXSDGUSA-N 0 1 550.486 5.354 1 30 KKEFMN O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000028869033 561973789 /nfs/dbraw/zinc/97/37/89/561973789.db2.gz ZIKUCFMJOFSODY-UHFFFAOYSA-N 0 1 520.504 6.116 1 30 KKEFMN COc1ccccc1[C@H]1C(C(=O)OCCN(C)C)=C(C(=O)c2ccccc2)N=C2SC(c3c(Cl)cccc3Cl)=CN21 ZINC000029341759 562015372 /nfs/dbraw/zinc/01/53/72/562015372.db2.gz NGXHQBDFQRAXJY-NDEPHWFRSA-N 0 1 608.547 6.702 1 30 KKEFMN COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029345774 562016262 /nfs/dbraw/zinc/01/62/62/562016262.db2.gz MQBFVOJTCPVYPE-IZLXSDGUSA-N 0 1 543.737 5.194 1 30 KKEFMN COc1ccccc1CN1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464904 562024052 /nfs/dbraw/zinc/02/40/52/562024052.db2.gz BMFIKSDWRTVGGF-PMERELPUSA-N 0 1 732.929 6.144 1 30 KKEFMN Cc1ccc(C2(c3ccc(C)cc3)OC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000029570910 562035559 /nfs/dbraw/zinc/03/55/59/562035559.db2.gz PSJOYKASTCTBMB-UHFFFAOYSA-N 0 1 521.661 5.782 1 30 KKEFMN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccc(F)cc1 ZINC000034804174 562042945 /nfs/dbraw/zinc/04/29/45/562042945.db2.gz DMOJSPBEGXJTSX-NRFANRHFSA-N 0 1 505.478 5.296 1 30 KKEFMN COCCN(C)C(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324427 562055301 /nfs/dbraw/zinc/05/53/01/562055301.db2.gz RUTKNWZWCDYBRI-NUYCEAJWSA-N 0 1 578.569 6.292 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2nnc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330256 562055481 /nfs/dbraw/zinc/05/54/81/562055481.db2.gz DWOYLZPGCVPOFQ-XGXIMLBESA-N 0 1 530.488 6.506 1 30 KKEFMN C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330253 562055503 /nfs/dbraw/zinc/05/55/03/562055503.db2.gz XPVWAIADFDEAFW-NUYCEAJWSA-N 0 1 560.554 6.810 1 30 KKEFMN CCOc1cc2c(cc1C#Cc1cccc(CN(C)C)n1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000037858230 562061717 /nfs/dbraw/zinc/06/17/17/562061717.db2.gz VVOBMXWTLSJAEY-UHFFFAOYSA-N 0 1 546.458 6.421 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[NH2+]C(C)C)OCC ZINC000038155781 562067950 /nfs/dbraw/zinc/06/79/50/562067950.db2.gz QYZIFENMIRZXEQ-SANMLTNESA-N 0 1 509.709 7.021 1 30 KKEFMN Fc1cc(-c2cc(C(F)(F)F)cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)cc(F)c1F ZINC000038157646 562069432 /nfs/dbraw/zinc/06/94/32/562069432.db2.gz TVGAJVWISKWMLL-UHFFFAOYSA-N 0 1 545.409 6.406 1 30 KKEFMN CN(C)C(=O)N1CCC(=C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157841 562069594 /nfs/dbraw/zinc/06/95/94/562069594.db2.gz VNXCIXBMWXYBGT-UHFFFAOYSA-N 0 1 547.556 6.839 1 30 KKEFMN CC/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O ZINC000038806793 562072429 /nfs/dbraw/zinc/07/24/29/562072429.db2.gz XWTHWSMCSBXZRJ-ZCMQOGSASA-N 0 1 541.685 6.618 1 30 KKEFMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422136 562075921 /nfs/dbraw/zinc/07/59/21/562075921.db2.gz REJJVGPYBBJSFS-AREMUKBSSA-N 0 1 513.491 5.103 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3cccc(F)n3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000042806320 562089537 /nfs/dbraw/zinc/08/95/37/562089537.db2.gz YGWUKDVAGFGHCB-JGCGQSQUSA-N 0 1 581.619 7.101 1 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040951831 562086134 /nfs/dbraw/zinc/08/61/34/562086134.db2.gz QQMPSNBXVVTBPN-SANMLTNESA-N 0 1 501.549 5.092 1 30 KKEFMN CCc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040951874 562086173 /nfs/dbraw/zinc/08/61/73/562086173.db2.gz CWKSSAUPQAOVRF-HHHXNRCGSA-N 0 1 509.528 5.218 1 30 KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3CCCOC)c2)c1 ZINC000085629907 560068319 /nfs/dbraw/zinc/06/83/19/560068319.db2.gz NQHURHIOZAGEPL-JXMROGBWSA-N 0 1 588.789 6.443 1 30 biogenic,in-vitro KKEFMN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](C[NH2+]CC)[C@H](Cc2ccnc(N)c2)C1 ZINC000085492708 560075088 /nfs/dbraw/zinc/07/50/88/560075088.db2.gz DYMDZXBKDPGGPA-HJLDSJLWSA-N 0 1 577.851 5.477 1 30 biogenic,in-vitro KKEFMN C=C(C)[C@@H](CC)CC=C(C)Cc1c(O)cc(OCC)c2c1[C@@H](O)C(c1ccc(O)cc1OCC)C(=O)C2=O ZINC000059588893 560082471 /nfs/dbraw/zinc/08/24/71/560082471.db2.gz FGGYWPKFUDLOBP-DLSJESMQSA-N 0 1 522.638 6.575 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043300468 562647476 /nfs/dbraw/zinc/64/74/76/562647476.db2.gz KXNVHAWTIHPXHW-MUUNZHRXSA-O 0 1 565.797 6.999 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307612 562647558 /nfs/dbraw/zinc/64/75/58/562647558.db2.gz VOQLMLYESBTNRB-SANMLTNESA-O 0 1 537.743 6.219 1 30 KKEFMN OCCOCCNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1 ZINC000049604971 562665136 /nfs/dbraw/zinc/66/51/36/562665136.db2.gz JNODBROLUCYUGC-UHFFFAOYSA-N 0 1 604.107 5.700 1 30 KKEFMN OC(c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(Br)cc3c2c1)(C(F)(F)F)C(F)(F)F ZINC000049745427 562673846 /nfs/dbraw/zinc/67/38/46/562673846.db2.gz IKPRIIGXZJXYGU-UHFFFAOYSA-N 0 1 591.708 8.404 1 30 KKEFMN OC(c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1)(C(F)(F)F)C(F)(F)F ZINC000049745427 562673847 /nfs/dbraw/zinc/67/38/47/562673847.db2.gz IKPRIIGXZJXYGU-UHFFFAOYSA-N 0 1 591.708 8.404 1 30 KKEFMN O=C([O-])C[C@@H]1CC[N@@H+]([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000049746587 562674510 /nfs/dbraw/zinc/67/45/10/562674510.db2.gz PQIDERMUNFVUOD-QOFFVNHYSA-N 0 1 590.486 8.155 1 30 KKEFMN CCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000049781487 562683101 /nfs/dbraw/zinc/68/31/01/562683101.db2.gz SNZQGOITPSNFNN-HSZRJFAPSA-O 0 1 528.713 5.165 1 30 KKEFMN C[N@H+]1CCC[C@H]1CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053226371 562696564 /nfs/dbraw/zinc/69/65/64/562696564.db2.gz LZGZYNBMJGXMSV-NRFANRHFSA-N 0 1 539.567 5.400 1 30 KKEFMN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[N@@H+](C)[C@H](C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000058583150 562700023 /nfs/dbraw/zinc/70/00/23/562700023.db2.gz GXDJTFLAAFVTKV-QXXPRVDVSA-N 0 1 751.991 5.394 1 30 KKEFMN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(OC)cc3)oc1-2 ZINC000064746427 562709095 /nfs/dbraw/zinc/70/90/95/562709095.db2.gz JRLMFRUUUBKLAT-WQISXHOSSA-N 0 1 572.742 8.653 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc([C@H](O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066077555 562710317 /nfs/dbraw/zinc/71/03/17/562710317.db2.gz FOYBKQDGIVBTPS-AREMUKBSSA-N 0 1 520.555 5.939 1 30 KKEFMN CCc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066097514 562710813 /nfs/dbraw/zinc/71/08/13/562710813.db2.gz XFNDYZTVBQTBBM-CWKOMKHZSA-N 0 1 622.747 7.086 1 30 KKEFMN O=C(/C=C/c1cccnc1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)ccc3O)CC2)cc1 ZINC000066098867 562710982 /nfs/dbraw/zinc/71/09/82/562710982.db2.gz REAPIBQFQMGVIZ-BYDSPXIWSA-N 0 1 530.628 5.297 1 30 KKEFMN C/C=C/C/C=C(\C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O ZINC000066122855 562712391 /nfs/dbraw/zinc/71/23/91/562712391.db2.gz FPBHSTHTCPCNBS-OVMFAOIWSA-N 0 1 527.658 6.228 1 30 KKEFMN CC(=NN=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)S1)c1[nH]c(-c2ccccc2)nc1C ZINC000071340456 562719768 /nfs/dbraw/zinc/71/97/68/562719768.db2.gz VHQJGFXNSQSCTJ-BCATVOSTSA-N 0 1 583.677 6.968 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121225 562724176 /nfs/dbraw/zinc/72/41/76/562724176.db2.gz IOBRTPZYQGPPNN-YSOQVHQNSA-N 0 1 629.138 7.177 1 30 KKEFMN CC(C)Cc1cc(C(=O)NCC2(C#N)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1 ZINC000072122743 562724638 /nfs/dbraw/zinc/72/46/38/562724638.db2.gz CCKOLCBISKCUQA-UHFFFAOYSA-N 0 1 523.603 5.625 1 30 KKEFMN CN1CCN(CCNC(=O)c2ccc(C(=O)/C(=C\c3ccc(F)c([N+](=O)[O-])c3)SCc3ccc(Br)cc3)cc2)CC1 ZINC000072174749 562731153 /nfs/dbraw/zinc/73/11/53/562731153.db2.gz BIXQXDFSCQWEKU-TURZUDJPSA-N 0 1 641.563 5.631 1 30 KKEFMN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCc1nn[nH]n1 ZINC000084619471 562745258 /nfs/dbraw/zinc/74/52/58/562745258.db2.gz GWPJCNACWLRZCK-AEFFLSMTSA-N 0 1 693.535 5.291 1 30 KKEFMN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@H](NC(=O)C(O)C(F)(F)F)CC(C)(C)O2 ZINC000089821322 562753663 /nfs/dbraw/zinc/75/36/63/562753663.db2.gz CHLLVQZFMABVHW-IFMALSPDSA-N 0 1 539.381 7.513 1 30 KKEFMN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nccs2)cc1 ZINC000095538364 562754729 /nfs/dbraw/zinc/75/47/29/562754729.db2.gz VYZJXKKUIBNHGT-MXVPUGLGSA-N 0 1 822.045 6.916 1 30 KKEFMN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544916 562758002 /nfs/dbraw/zinc/75/80/02/562758002.db2.gz FWJCVFIDEYATTJ-XIFFEERXSA-N 0 1 813.446 8.455 1 30 KKEFMN C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545345 562758025 /nfs/dbraw/zinc/75/80/25/562758025.db2.gz WNMZFHHBLYXUSV-UHFFFAOYSA-N 0 1 833.464 6.384 1 30 KKEFMN Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cn2)cc1C#N ZINC000095583830 562773050 /nfs/dbraw/zinc/77/30/50/562773050.db2.gz DUCBQAJWGOFSHY-UHFFFAOYSA-N 0 1 533.919 5.619 1 30 KKEFMN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 ZINC000095584365 562773262 /nfs/dbraw/zinc/77/32/62/562773262.db2.gz DKSXBWOVROCANY-UHFFFAOYSA-N 0 1 531.491 5.588 1 30 KKEFMN COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606831 562782466 /nfs/dbraw/zinc/78/24/66/562782466.db2.gz ODNXRXAXPHKAQQ-YTTGMZPUSA-N 0 1 761.967 6.753 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N[C@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608038 562783280 /nfs/dbraw/zinc/78/32/80/562783280.db2.gz KHVZJHSTPBSVMD-KLCDOJLMSA-N 0 1 759.619 8.145 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CCc3ccccc3C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610346 562784336 /nfs/dbraw/zinc/78/43/36/562784336.db2.gz KLFRSZNXCXNAGN-UOLRIMNXSA-N 0 1 759.619 7.926 1 30 KKEFMN COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095612946 562785950 /nfs/dbraw/zinc/78/59/50/562785950.db2.gz OVYKEJLIVZMZRM-MGBGTMOVSA-N 0 1 775.994 7.143 1 30 KKEFMN CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665558 562788179 /nfs/dbraw/zinc/78/81/79/562788179.db2.gz GCJIQCJGIRTHIS-VTQLKRFVSA-N 0 1 650.845 6.085 1 30 KKEFMN CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273111 562794418 /nfs/dbraw/zinc/79/44/18/562794418.db2.gz MEPKPTIQIKKNNL-FQFMIMTMSA-N 0 1 586.466 6.930 1 30 KKEFMN COc1ccc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 ZINC000096931352 562803276 /nfs/dbraw/zinc/80/32/76/562803276.db2.gz SEGBEXLBZNQFNH-CLJLJLNGSA-N 0 1 534.609 5.451 1 30 KKEFMN COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)CN(C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1OC ZINC000096934423 562803878 /nfs/dbraw/zinc/80/38/78/562803878.db2.gz HBHXUMCLVUNDCP-JBTDRHFTSA-N 0 1 667.803 5.105 1 30 KKEFMN Cc1cc(C)c(-c2nc3c([nH]2)CN(C(=O)C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000098185504 562805926 /nfs/dbraw/zinc/80/59/26/562805926.db2.gz PSGZURYASXZQKS-UHFFFAOYSA-N 0 1 509.654 5.126 1 30 KKEFMN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C(=O)O1 ZINC000100769509 562807848 /nfs/dbraw/zinc/80/78/48/562807848.db2.gz WISKNICWMTXQNX-XQJOSWFISA-N 0 1 584.738 7.460 1 30 KKEFMN CCCCCCCCCCCCCC(O)=CC(=O)O[C@H]1C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O[C@@]2(CCC3(C=CC(=O)C=C3)O2)C1 ZINC000101678192 562811707 /nfs/dbraw/zinc/81/17/07/562811707.db2.gz UYLMEGFVLFSAEF-QWIOGEQOSA-N 0 1 622.799 7.250 1 30 KKEFMN COc1ccc(C(=N)NOC(=O)C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118921601 562830998 /nfs/dbraw/zinc/83/09/98/562830998.db2.gz MQWIHLVDIVGGPU-OPXRDTOJSA-N 0 1 506.643 5.290 1 30 KKEFMN CCc1cc(C2CC2)c(-c2nc3c([nH]2)CN(C(=O)OC)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150188189 562842966 /nfs/dbraw/zinc/84/29/66/562842966.db2.gz BQVMFOBTDLQGOW-UHFFFAOYSA-N 0 1 537.664 5.532 1 30 KKEFMN CC(C)=CCC/C(C)=C/C[C@@]12C[C@@H](CC=C(C)C)[C@](C)(CCC=C(C)C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000150550161 562844549 /nfs/dbraw/zinc/84/45/49/562844549.db2.gz OSSJVFXAWCBSKC-FALAYOTDSA-N 0 1 670.931 10.785 1 30 KKEFMN COc1cc(-c2cc(NC(=O)Nc3cc(OCC[NH+]4CCCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169324013 562857273 /nfs/dbraw/zinc/85/72/73/562857273.db2.gz FQCYGORZADKSSD-KEIPNQJHSA-N 0 1 562.667 6.005 1 30 KKEFMN CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCCO)[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1 ZINC000169327626 562858134 /nfs/dbraw/zinc/85/81/34/562858134.db2.gz ICESTUDHXOWBEJ-VNAWGFGGSA-N 0 1 502.486 5.204 1 30 KKEFMN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC[C@@]34C)[C@@H]2C1 ZINC000169330338 562858691 /nfs/dbraw/zinc/85/86/91/562858691.db2.gz FORHQGHRNXAAOJ-QBFWGTNXSA-N 0 1 613.836 6.244 1 30 KKEFMN COc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(c7ccccc7C#N)CC6)ccc5[nH]4)cc3[nH]2)cc1OC ZINC000169352831 562863265 /nfs/dbraw/zinc/86/32/65/562863265.db2.gz URYZXCZEVVHLFE-UHFFFAOYSA-N 0 1 555.642 5.989 1 30 KKEFMN CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169368153 562864605 /nfs/dbraw/zinc/86/46/05/562864605.db2.gz IAJYOYSKGCFTOX-NEGZROFASA-N 0 1 823.924 6.383 1 30 KKEFMN N#Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 ZINC000169701283 562868002 /nfs/dbraw/zinc/86/80/02/562868002.db2.gz LAAMLAXDYTXZKI-GKIKGMKOSA-N 0 1 592.965 6.464 1 30 KKEFMN N#C[C@H]1C[C@H](NCc2c(F)cccc2F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221889724 562879352 /nfs/dbraw/zinc/87/93/52/562879352.db2.gz KTIPICJJKGYUJY-SRVWHDFXSA-N 0 1 518.490 5.046 1 30 KKEFMN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1[O-] ZINC000299863110 562893788 /nfs/dbraw/zinc/89/37/88/562893788.db2.gz KQTPGINGQCKWDP-NLICZUPQSA-N 0 1 602.135 5.149 1 30 KKEFMN Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084214 562896871 /nfs/dbraw/zinc/89/68/71/562896871.db2.gz QZKUUTWEUPOQOZ-AVRDEDQJSA-N 0 1 567.465 6.270 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)COC(C)=O ZINC000473154218 562902065 /nfs/dbraw/zinc/90/20/65/562902065.db2.gz FIVJWFFZBPXRSB-RQRICKJYSA-N 0 1 627.731 6.342 1 30 KKEFMN C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@](C)(OC)c1ccccc1 ZINC000473154510 562902147 /nfs/dbraw/zinc/90/21/47/562902147.db2.gz IDZZHPZLWUVPAS-KQPXLJNMSA-N 0 1 689.846 8.340 1 30 KKEFMN CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2NCCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccn5)cc4nc32)cc1 ZINC000473154963 562902275 /nfs/dbraw/zinc/90/22/75/562902275.db2.gz NMOUVAOSEFAXBN-UMSFTDKQSA-N 0 1 759.912 6.236 1 30 KKEFMN C/C=C/C/C=C(/C)CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O ZINC000473159223 562902727 /nfs/dbraw/zinc/90/27/27/562902727.db2.gz XBYLKVPPVUSZLM-CLZMAYNNSA-N 0 1 511.659 7.257 1 30 KKEFMN COc1cccc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)c1 ZINC000473172453 562903317 /nfs/dbraw/zinc/90/33/17/562903317.db2.gz WUBMAKLJCXYHRB-QMPFFALOSA-N 0 1 610.755 6.912 1 30 KKEFMN C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1 ZINC000473247407 562904978 /nfs/dbraw/zinc/90/49/78/562904978.db2.gz CQNLBGSXUTULGK-YQCHCMBFSA-N 0 1 623.838 6.812 1 30 KKEFMN CCCCCCCOc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(OCCCCCCC)c2=O ZINC000653691243 562906762 /nfs/dbraw/zinc/90/67/62/562906762.db2.gz ORASTLVRCFLNPL-BLPFIKBVSA-N 0 1 676.803 8.452 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c(OC)c2)c(OC)c1 ZINC000653729601 562909381 /nfs/dbraw/zinc/90/93/81/562909381.db2.gz QOPMUTSXARYMQW-XBXARRHUSA-N 0 1 539.947 5.266 1 30 KKEFMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4Cl)nn3)c(OCc3cn(-c4ccccc4Cl)nn3)c2)c(OC)c1 ZINC000653733708 562909555 /nfs/dbraw/zinc/90/95/55/562909555.db2.gz NBHQQDLCZIYBHV-ACCUITESSA-N 0 1 699.551 6.932 1 30 KKEFMN CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1 ZINC000085629832 565162142 /nfs/dbraw/zinc/16/21/42/565162142.db2.gz IYPCPWXGYDRQMI-GHGCAVAYSA-N 0 1 678.914 9.043 1 30 biogenic,in-vitro KKEFMN CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630481 565163026 /nfs/dbraw/zinc/16/30/26/565163026.db2.gz CRHBGXLUWAOKLR-GOJREDGKSA-N 0 1 662.871 7.804 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043683163 717129297 /nfs/dbraw/zinc/12/92/97/717129297.db2.gz CTGXNLQQXGCVHS-HHHXNRCGSA-O 0 1 540.812 7.836 1 30 KKEFMN CCCCCCCCCCCCCCCC[C@H](C)COC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731364 717132501 /nfs/dbraw/zinc/13/25/01/717132501.db2.gz CIVAIADZNGBFHP-YTMVLYRLSA-O 0 1 566.781 7.282 1 30 in-vitro KKEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000085576526 717136618 /nfs/dbraw/zinc/13/66/18/717136618.db2.gz AEGNMLQHVFYYLW-XMMPIXPASA-O 0 1 510.673 5.866 1 30 in-vitro KKEFMN CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C3=O ZINC000015215608 291910231 /nfs/dbraw/zinc/91/02/31/291910231.db2.gz SJEQJMPZRHDLDB-UHFFFAOYSA-N 0 1 528.733 9.227 1 30 biogenic,in-vitro KKEFMN CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c(Cc4ccc(C(N)N)cc4)c3-c3ccc(O)cc3)c2)CCCC1 ZINC000085629795 291922865 /nfs/dbraw/zinc/92/28/65/291922865.db2.gz VRJDLPSWYYDVQJ-LKUDQCMESA-N 0 1 662.871 8.407 1 30 biogenic,in-vitro KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CCCOC)c3ccc(C(N)N)cc3)c2)c1 ZINC000085629915 291922233 /nfs/dbraw/zinc/92/22/33/291922233.db2.gz NAKSBIUGWFHAPC-LCPOEGHPSA-N 0 1 588.789 6.832 1 30 biogenic,in-vitro KKEFMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cccc(Cl)c2)c(C)c1 ZINC000013135925 561711438 /nfs/dbraw/zinc/71/14/38/561711438.db2.gz NTIYTXBBSMHRRX-UHFFFAOYSA-N 0 1 506.009 5.391 3 30 aggregator KKEFMN COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)[nH]c(=O)c2C#N)cc1 ZINC000013219400 561711558 /nfs/dbraw/zinc/71/15/58/561711558.db2.gz RXRFMMVIMXXEFU-UHFFFAOYSA-N 0 1 512.491 6.900 1 30 KKEFMN C=C(C)[C@H]1Cc2c(O)c3c(=O)c4c(c(CC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000013373233 561711725 /nfs/dbraw/zinc/71/17/25/561711725.db2.gz IGNKZOMBJGAKHN-QGZVFWFLSA-N 0 1 502.563 6.191 1 30 endogenous,in-man KKEFMN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc(F)cc1)Nc1ccccc1 ZINC000013489681 561715963 /nfs/dbraw/zinc/71/59/63/561715963.db2.gz BUPYUYBVAZOJLA-IZLXSDGUSA-N 0 1 531.701 5.325 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4CN4CCOCC4)ccc32)c(Cl)cc1Cl ZINC000013819362 561732440 /nfs/dbraw/zinc/73/24/40/561732440.db2.gz PRRFDTPNYZHVRD-UHFFFAOYSA-N 0 1 519.432 6.665 1 30 KKEFMN CCCCCCCCCCCCCCCCOC[C@H](CCO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014088006 561736108 /nfs/dbraw/zinc/73/61/08/561736108.db2.gz CBKKGTNNESDEPW-MHZLTWQESA-O 0 1 538.727 6.646 1 30 KKEFMN CCCCCCCCCCCCCCCCCCOC[C@@]1(CO[P@](=O)([O-])OCC[N+](C)(C)C)CCCO1 ZINC000014089618 561736325 /nfs/dbraw/zinc/73/63/25/561736325.db2.gz OEWZGBLJCYAMEG-GDLZYMKVSA-O 0 1 550.782 7.654 1 30 KKEFMN CCCCCCCCCCCC(=O)N1C(=O)O[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@@H]1CCC ZINC000014096120 561736434 /nfs/dbraw/zinc/73/64/34/561736434.db2.gz WDIMHMFQRHBEKD-VXKWHMMOSA-O 0 1 507.629 5.263 1 30 KKEFMN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN5CCOCC5)cc4)ccc32)c(Cl)cc1Cl ZINC000014945457 561743158 /nfs/dbraw/zinc/74/31/58/561743158.db2.gz QMVFBVREBZUIDM-UHFFFAOYSA-N 0 1 533.459 6.707 1 30 KKEFMN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc21)c1ccc(C#N)cc1 ZINC000014952441 561746402 /nfs/dbraw/zinc/74/64/02/561746402.db2.gz AKKQWZHJOANNGA-PMERELPUSA-N 0 1 533.613 5.424 1 30 KKEFMN CCCc1nc(SC)c(C(C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577916 561802538 /nfs/dbraw/zinc/80/25/38/561802538.db2.gz WRVXFOMNFITHLZ-UHFFFAOYSA-N 0 1 576.744 5.868 1 30 KKEFMN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090908 561837181 /nfs/dbraw/zinc/83/71/81/561837181.db2.gz YUHUYFZEZWKDKH-CTROIIRISA-N 0 1 511.280 6.613 1 30 KKEFMN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091443 561837255 /nfs/dbraw/zinc/83/72/55/561837255.db2.gz KSWLOMZLHFMSKS-OPBKRJIVSA-N 0 1 510.387 6.325 1 30 KKEFMN CN(C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091450 561837323 /nfs/dbraw/zinc/83/73/23/561837323.db2.gz KSWLOMZLHFMSKS-WGGIXONOSA-N 0 1 510.387 6.325 1 30 KKEFMN C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)c2)C[C@H]1C ZINC000027716639 561880225 /nfs/dbraw/zinc/88/02/25/561880225.db2.gz BJPIPSKGIBDMDN-ULPIOCOXSA-N 0 1 515.673 6.258 1 30 KKEFMN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C ZINC000027761934 561884091 /nfs/dbraw/zinc/88/40/91/561884091.db2.gz LYCSRKIBELQQIZ-YZIHRLCOSA-N 0 1 545.509 5.443 1 30 KKEFMN CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225567 561907973 /nfs/dbraw/zinc/90/79/73/561907973.db2.gz YFIFXXYJJRIEKS-RJKGHIAFSA-N 0 1 625.766 5.900 1 30 KKEFMN CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCOCCO/N=C/c2ccc([O-])c(C(N)=O)c2)cc1 ZINC000028225567 561907974 /nfs/dbraw/zinc/90/79/74/561907974.db2.gz YFIFXXYJJRIEKS-RJKGHIAFSA-N 0 1 625.766 5.900 1 30 KKEFMN C=C(C)[C@@H]1CC[C@]2(C(O)=CC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028368764 561917955 /nfs/dbraw/zinc/91/79/55/561917955.db2.gz AYSSFOPFBREXGJ-HOISVVJDSA-N 0 1 512.775 7.137 1 30 KKEFMN C/C(CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1 ZINC000028570537 561938915 /nfs/dbraw/zinc/93/89/15/561938915.db2.gz GVSFXLQJDMIWHM-PPMPQVTDSA-N 0 1 667.695 6.080 1 30 KKEFMN C=CC[C@H](N[C@H](CO)c1ccccc1)c1cn(Cc2ccccc2Cl)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000028646695 561945259 /nfs/dbraw/zinc/94/52/59/561945259.db2.gz RGCWMUIONDSNMA-WUFINQPMSA-N 0 1 550.486 5.354 1 30 KKEFMN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCc2ccc(O)c(OC)c2)cc1 ZINC000029130118 562002252 /nfs/dbraw/zinc/00/22/52/562002252.db2.gz LAZRAJWJPCBIIB-UHFFFAOYSA-N 0 1 547.055 5.610 1 30 KKEFMN COc1ccccc1[C@@H]1C(C(=O)OCCN(C)C)=C(C(=O)c2ccccc2)N=C2SC(c3c(Cl)cccc3Cl)=CN21 ZINC000029341756 562015379 /nfs/dbraw/zinc/01/53/79/562015379.db2.gz NGXHQBDFQRAXJY-MUUNZHRXSA-N 0 1 608.547 6.702 1 30 KKEFMN CCCCCCCCc1ncc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)o1 ZINC000034801592 562041219 /nfs/dbraw/zinc/04/12/19/562041219.db2.gz WGYKISBFGGKWPU-PMERELPUSA-N 0 1 576.763 6.306 1 30 KKEFMN C[C@@H](O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351634 562058828 /nfs/dbraw/zinc/05/88/28/562058828.db2.gz TVYAGYAFMIHBHE-HXUWFJFHSA-N 0 1 549.502 5.658 1 30 KKEFMN C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146291 562065146 /nfs/dbraw/zinc/06/51/46/562065146.db2.gz MSDMSQHOLOYMKR-RWMGWMAGSA-N 0 1 600.767 6.685 3 30 KKEFMN N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1 ZINC000038157823 562069374 /nfs/dbraw/zinc/06/93/74/562069374.db2.gz RTXJBKDZSRSMLJ-YTTGMZPUSA-N 0 1 587.621 7.247 1 30 KKEFMN CCN(CC)C(=O)N1CCC2(C[C@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157819 562069417 /nfs/dbraw/zinc/06/94/17/562069417.db2.gz KNDXJRKXDSPRCP-JGCGQSQUSA-N 0 1 589.637 7.493 1 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC1(CCC1)C2 ZINC000040422140 562075869 /nfs/dbraw/zinc/07/58/69/562075869.db2.gz DVUAYTZAKOHYQP-MHZLTWQESA-N 0 1 507.512 5.108 1 30 KKEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC1(CCC1)C2 ZINC000040422142 562075880 /nfs/dbraw/zinc/07/58/80/562075880.db2.gz DVUAYTZAKOHYQP-HHHXNRCGSA-N 0 1 507.512 5.108 1 30 KKEFMN CC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1F ZINC000040875806 562082150 /nfs/dbraw/zinc/08/21/50/562082150.db2.gz KVMVGINANFWERF-PMERELPUSA-N 0 1 528.624 6.909 1 30 KKEFMN Cc1nc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@@H]2c2ccc(OCc3ccccc3)cc2F)c(C)o1 ZINC000042805645 562089260 /nfs/dbraw/zinc/08/92/60/562089260.db2.gz CFUGIIBOYXFYRK-YTTGMZPUSA-N 0 1 581.644 7.172 1 30 in-vivo KKEFMN CCc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040951872 562086154 /nfs/dbraw/zinc/08/61/54/562086154.db2.gz CWKSSAUPQAOVRF-MHZLTWQESA-N 0 1 509.528 5.218 1 30 KKEFMN Cc1cc(C(=O)N2c3cccc(O)c3N=C3CC(C)(C)CC(=O)C3[C@@H]2c2ccc(OCc3ccccc3)cc2F)no1 ZINC000042806551 562089752 /nfs/dbraw/zinc/08/97/52/562089752.db2.gz WHWBKFIIXPWRLP-HKBQPEDESA-N 0 1 567.617 6.864 1 30 KKEFMN CC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCCCc4ccnc(N)c4)c3)[C@@H](O)[C@@H](CCC1)CC2 ZINC000085632051 560067602 /nfs/dbraw/zinc/06/76/02/560067602.db2.gz VZCDYFRTNLCASH-YVPJPYGASA-N 0 1 506.687 5.035 1 30 biogenic,in-vitro KKEFMN CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2cnc(N)cc2CCc2ccccc2)CCCC1 ZINC000085630640 560068165 /nfs/dbraw/zinc/06/81/65/560068165.db2.gz XABOIYOCKCACEO-FOCLMDBBSA-N 0 1 582.785 7.826 1 30 biogenic,in-vitro KKEFMN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c(O)c(-c3cc(O)c4c(c3CC=C(C)C)C=CC(C)(C)O4)oc1-2 ZINC000013379921 560215816 /nfs/dbraw/zinc/21/58/16/560215816.db2.gz FAVGADQXPDBFQP-UHFFFAOYSA-N 0 1 504.579 6.439 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCN=C(Nc1nccs1)Nc1cc(C)nc2ccccc21 ZINC000043226365 562647162 /nfs/dbraw/zinc/64/71/62/562647162.db2.gz NTPCUOYQTPUXOR-UHFFFAOYSA-N 0 1 535.846 9.950 1 30 KKEFMN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043273885 562647292 /nfs/dbraw/zinc/64/72/92/562647292.db2.gz PVYFVRFKELNBRY-PGUFJCEWSA-N 0 1 640.781 7.997 1 30 KKEFMN CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC ZINC000043411626 562648372 /nfs/dbraw/zinc/64/83/72/562648372.db2.gz ZJDHNOMEMNFHIF-DEOSSOPVSA-O 0 1 538.683 5.782 1 30 KKEFMN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccc(OC(F)F)cc2[nH]1 ZINC000043422851 562648441 /nfs/dbraw/zinc/64/84/41/562648441.db2.gz BCTWKCAGYHCLGB-UHFFFAOYSA-N 0 1 560.795 10.489 1 30 KKEFMN CCCCCCCCCCCCCCCCCCSC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439632 562648508 /nfs/dbraw/zinc/64/85/08/562648508.db2.gz DZOMRYLZWBYFLF-MUUNZHRXSA-O 0 1 568.822 7.753 1 30 KKEFMN CC1(C)CC(=O)C2C(=Nc3c(O)cccc3N(C(=O)c3nccs3)[C@H]2c2ccc(OCc3ccccc3)cc2F)C1 ZINC000044306850 562653832 /nfs/dbraw/zinc/65/38/32/562653832.db2.gz PADXTVXIXFXYEJ-LJAQVGFWSA-N 0 1 569.658 7.024 1 30 KKEFMN COc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(O)c([C@H](C)/C=C/c3cc(OC)c(OC)cc3OC)c2)ccc1O ZINC000044351795 562654853 /nfs/dbraw/zinc/65/48/53/562654853.db2.gz FSVGYHVNJVVGFN-NQFKQPMLSA-N 0 1 588.653 6.213 1 30 KKEFMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCN[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339436 562661610 /nfs/dbraw/zinc/66/16/10/562661610.db2.gz NUPNDTJATGHILB-NHCUHLMSSA-N 0 1 518.477 5.232 1 30 KKEFMN C=C(C)[C@@H](O)Cc1ccc(-c2oc3c4c(c(CC=C(C)C)c(O)c3c(=O)c2O)OC(C)(C)CC4)cc1O ZINC000045497512 562662754 /nfs/dbraw/zinc/66/27/54/562662754.db2.gz LGOMXMSCNFANHV-NRFANRHFSA-N 0 1 506.595 5.669 1 30 in-vitro KKEFMN C=C(C)[C@@H]1CC[C@]2(C(O)=CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049762421 562676508 /nfs/dbraw/zinc/67/65/08/562676508.db2.gz BYEVDFCWRXPYLX-PSOVWFQBSA-N 0 1 568.839 8.098 1 30 KKEFMN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1N ZINC000049777162 562679731 /nfs/dbraw/zinc/67/97/31/562679731.db2.gz BCLLZPYAYAMHNT-FSEITFBQSA-N 0 1 723.919 5.349 1 30 KKEFMN CC[N@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNc1ccnc2cc(Cl)ccc21 ZINC000049823166 562687045 /nfs/dbraw/zinc/68/70/45/562687045.db2.gz PXZTYPFBWYKTQW-UHFFFAOYSA-N 0 1 688.863 7.953 1 30 KKEFMN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc(O)c2c(c1)oc(-c1ccc(OC)cc1)c(O)c2=O ZINC000064490696 562705908 /nfs/dbraw/zinc/70/59/08/562705908.db2.gz YMJPZUWJEJPLIE-NPUADACXSA-N 0 1 572.742 8.784 1 30 KKEFMN O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066074015 562709693 /nfs/dbraw/zinc/70/96/93/562709693.db2.gz MGLWDHQYAOYULU-GNKBXCKMSA-N 0 1 572.618 5.788 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000066075587 562710015 /nfs/dbraw/zinc/71/00/15/562710015.db2.gz GEHNNSMTSGEDPS-GFBWSUJZSA-N 0 1 582.657 6.166 1 30 KKEFMN O=C(CCc1ccccc1)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078945 562710527 /nfs/dbraw/zinc/71/05/27/562710527.db2.gz FYJAQQRWORNBHT-UQCAAUIWSA-N 0 1 513.594 6.494 1 30 KKEFMN O=C(/C=C/c1ccccc1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccccc4)ccc3O)CC2)cc1 ZINC000066098198 562710922 /nfs/dbraw/zinc/71/09/22/562710922.db2.gz MQDKXHJLHZEKHK-GDAWTGGTSA-N 0 1 528.652 6.507 1 30 KKEFMN Cc1cc(C#N)cc2nc(-c3ccc(NC[C@@H](O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104444 562711728 /nfs/dbraw/zinc/71/17/28/562711728.db2.gz FLILCMVWRWFVSR-RUZDIDTESA-N 0 1 535.570 5.289 1 30 KKEFMN Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1 ZINC000071282153 562716747 /nfs/dbraw/zinc/71/67/47/562716747.db2.gz MLDMZRRMABLBQC-FITHBNAOSA-N 0 1 619.832 5.405 1 30 KKEFMN CC(=NN=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccs2)S1)c1[nH]c(-c2ccccc2)nc1C ZINC000071331283 562719262 /nfs/dbraw/zinc/71/92/62/562719262.db2.gz RCFSOXCGLMZNDB-SVHDCRPRSA-N 0 1 549.685 6.283 1 30 KKEFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072121228 562724205 /nfs/dbraw/zinc/72/42/05/562724205.db2.gz XWLSKCIPGLJLDY-ULBRIDPBSA-N 0 1 653.761 5.874 1 30 KKEFMN O=C(N[C@@H](CSCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122118 562724418 /nfs/dbraw/zinc/72/44/18/562724418.db2.gz QDFOYTHIYBSDPW-SCLNSHRESA-N 0 1 708.837 8.090 1 30 KKEFMN O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072123648 562724758 /nfs/dbraw/zinc/72/47/58/562724758.db2.gz OWMAKUBUVXVPGM-IHQKDNRASA-N 0 1 676.692 7.487 1 30 KKEFMN CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072177798 562731879 /nfs/dbraw/zinc/73/18/79/562731879.db2.gz MNIAYIUILXIONO-HBAMXUDRSA-N 0 1 701.760 9.611 1 30 KKEFMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(-c3ccccc3)cc2)cc1 ZINC000073224430 562736644 /nfs/dbraw/zinc/73/66/44/562736644.db2.gz SGWSAAHJKGKEIS-HKBQPEDESA-N 0 1 528.608 6.665 1 30 KKEFMN COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)[nH]c(=O)c2C#N)c2ccccc12 ZINC000073296774 562737745 /nfs/dbraw/zinc/73/77/45/562737745.db2.gz HUSMBRHIKDYFGB-UHFFFAOYSA-N 0 1 562.551 8.053 1 30 KKEFMN O=S(=O)(N=C([O-])Nc1cc(Cl)ccc1Cl)c1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000084632246 562745489 /nfs/dbraw/zinc/74/54/89/562745489.db2.gz YSUYYUNXJLWLFZ-UHFFFAOYSA-N 0 1 500.448 5.353 1 30 KKEFMN O=C([N-]S(=O)(=O)c1ccc(OCCCC[NH+]2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl ZINC000084632246 562745490 /nfs/dbraw/zinc/74/54/90/562745490.db2.gz YSUYYUNXJLWLFZ-UHFFFAOYSA-N 0 1 500.448 5.353 1 30 KKEFMN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2CCCC)c1 ZINC000084731799 562751729 /nfs/dbraw/zinc/75/17/29/562751729.db2.gz WGQFSHZMUMLLBX-UHFFFAOYSA-N 0 1 531.744 6.620 1 30 KKEFMN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2CCCC)c1 ZINC000084731799 562751730 /nfs/dbraw/zinc/75/17/30/562751730.db2.gz WGQFSHZMUMLLBX-UHFFFAOYSA-N 0 1 531.744 6.620 1 30 KKEFMN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2CC)c1 ZINC000084731798 562751747 /nfs/dbraw/zinc/75/17/47/562751747.db2.gz HKYGKKNDQNPHOX-UHFFFAOYSA-N 0 1 503.690 5.840 1 30 KKEFMN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2CC)c1 ZINC000084731798 562751748 /nfs/dbraw/zinc/75/17/48/562751748.db2.gz HKYGKKNDQNPHOX-UHFFFAOYSA-N 0 1 503.690 5.840 1 30 KKEFMN CSc1ccccc1CN1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544825 562757912 /nfs/dbraw/zinc/75/79/12/562757912.db2.gz QSDXQZWJLWBNKS-SSEXGKCCSA-N 0 1 748.997 6.857 1 30 KKEFMN CCCCN(C(=O)NCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544834 562757916 /nfs/dbraw/zinc/75/79/16/562757916.db2.gz VFBJZRYULVHBCK-UHFFFAOYSA-N 0 1 811.440 7.607 1 30 KKEFMN C=CCN(C(=O)Nc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544903 562758007 /nfs/dbraw/zinc/75/80/07/562758007.db2.gz XYEPVVHWYTWZCA-UHFFFAOYSA-N 0 1 781.370 7.315 1 30 KKEFMN O=C([O-])C[C@@H]1CC[N@@H+]([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095555108 562761475 /nfs/dbraw/zinc/76/14/75/562761475.db2.gz RXRSCJCBYDKOQS-BJINHMPWSA-N 0 1 767.833 8.136 1 30 KKEFMN N#Cc1ccc2nc(-c3ccc(CN4CCC(n5c6ccccc6[nH]c5=O)CC4)cc3)c(-c3ccccc3)nc2c1 ZINC000095565659 562764719 /nfs/dbraw/zinc/76/47/19/562764719.db2.gz VTRSTVAEWHDNRR-UHFFFAOYSA-N 0 1 536.639 6.728 3 30 KKEFMN CC(C)[C@@H]([NH2+]CCN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F ZINC000095606046 562781857 /nfs/dbraw/zinc/78/18/57/562781857.db2.gz PAIVHDUYAANXEC-JSOSNVBQSA-N 0 1 749.252 5.530 1 30 KKEFMN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610094 562784183 /nfs/dbraw/zinc/78/41/83/562784183.db2.gz SQNPCQVHVHOWEK-IAPKVFQHSA-N 0 1 754.600 6.079 1 30 KKEFMN CN(C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665556 562788182 /nfs/dbraw/zinc/78/81/82/562788182.db2.gz GCJIQCJGIRTHIS-WKXDFKECSA-N 0 1 650.845 6.085 1 30 KKEFMN CN(C)CC#Cc1cccc(-c2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665528 562788205 /nfs/dbraw/zinc/78/82/05/562788205.db2.gz ZTBPCZMKKHZXLN-OXCVABKISA-N 0 1 620.819 6.282 1 30 KKEFMN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO ZINC000095867144 562789800 /nfs/dbraw/zinc/78/98/00/562789800.db2.gz VUKKQKWUKXUOKX-RRWSSTOASA-N 0 1 652.905 6.386 1 30 KKEFMN CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3cccc(C)c3)c2)cc(Cl)c1O ZINC000096913584 562800268 /nfs/dbraw/zinc/80/02/68/562800268.db2.gz PHXGOHKXSKJUEI-UHFFFAOYSA-N 0 1 500.002 6.347 1 30 KKEFMN CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CCN(C)CC1)C2=O ZINC000096934416 562803806 /nfs/dbraw/zinc/80/38/06/562803806.db2.gz ZAJXTBMOYZKICU-REJZOPRKSA-N 0 1 596.722 5.264 1 30 KKEFMN C[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C([O-])=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803895 562812178 /nfs/dbraw/zinc/81/21/78/562812178.db2.gz PTFXIKSSFZFPSE-LQJQRVQGSA-N 0 1 587.798 6.004 1 30 KKEFMN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944635 562813667 /nfs/dbraw/zinc/81/36/67/562813667.db2.gz OELAZIOOJNXHDH-BCVGDKJSSA-N 0 1 527.882 5.677 1 30 KKEFMN C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c(cc(OCC=C(C)C)c5c4C=CC(C)(C)O5)c3oc21 ZINC000103203503 562816285 /nfs/dbraw/zinc/81/62/85/562816285.db2.gz TVLDODQYCCAAQZ-UHFFFAOYSA-N 0 1 502.563 7.096 1 30 KKEFMN O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115425988 562828902 /nfs/dbraw/zinc/82/89/02/562828902.db2.gz JNNFZUXNUZEADM-UNMCSNQZSA-N 0 1 520.876 6.282 1 30 KKEFMN COc1ccc(C(=N)NOC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118921491 562831004 /nfs/dbraw/zinc/83/10/04/562831004.db2.gz SOUJSTIQSQOKSU-MAGPSZRDSA-N 0 1 508.659 5.369 1 30 KKEFMN CC(=O)N1Cc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)nc2C(C)(C)C1 ZINC000143599173 562835224 /nfs/dbraw/zinc/83/52/24/562835224.db2.gz RWHROOHKBUGCOV-UHFFFAOYSA-N 0 1 509.654 5.225 1 30 KKEFMN N#Cc1ccc([C@@H]2C[C@H](N3CCOCC3)CC[C@H]2C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 ZINC000169701285 562867994 /nfs/dbraw/zinc/86/79/94/562867994.db2.gz IJXHXOIPPCMUSL-NLDZOOGBSA-N 0 1 515.604 5.327 1 30 KKEFMN COC(=O)Nc1ccc2c(c1)NCCCCC[C@H](NC(=O)C=Cc1c(F)c(Cl)ccc1C(C)=O)c1nc-2c(C#N)[nH]1 ZINC000230572628 562881081 /nfs/dbraw/zinc/88/10/81/562881081.db2.gz HSXNDLIJOGZQED-YUAYGMJFSA-N 0 1 579.032 5.978 1 30 KKEFMN CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(C/C=C(\C)CCC=C(C)C)c1O ZINC000473081246 562896601 /nfs/dbraw/zinc/89/66/01/562896601.db2.gz AZJYCSHTSBMARY-GVNKHHDKSA-N 0 1 528.733 9.170 1 30 KKEFMN CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NCc1ccc(C(F)(F)F)cc1 ZINC000473090280 562897503 /nfs/dbraw/zinc/89/75/03/562897503.db2.gz NYJJEDZAPVQCSV-UHFFFAOYSA-N 0 1 529.559 5.565 1 30 KKEFMN CCCCCCCC[C@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1cnc[nH]1 ZINC000653796575 562913174 /nfs/dbraw/zinc/91/31/74/562913174.db2.gz FSDYFPQUTSURIM-GJZUVCINSA-N 0 1 525.756 5.886 1 30 KKEFMN CCCCCCCCCC[NH2+][C@H](c1cc(Br)ccc1O)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000653864013 562916113 /nfs/dbraw/zinc/91/61/13/562916113.db2.gz CFJNUDIVPMUIBJ-XMMPIXPASA-N 0 1 514.460 6.817 1 30 KKEFMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(OC)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653882128 562916754 /nfs/dbraw/zinc/91/67/54/562916754.db2.gz ILPUMPZNKGAZNB-GTQLOLIKSA-N 0 1 525.653 5.030 1 30 KKEFMN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)CCN[C@H]4N)c2-c2ccc(O)cc2)c1 ZINC000085629843 565162207 /nfs/dbraw/zinc/16/22/07/565162207.db2.gz FTNIORMEYNKANM-VASLLSHASA-N 0 1 634.817 7.424 1 30 biogenic,in-vitro KKEFMN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)C=CN[C@@H]4N)c2-c2ccc(O)cc2)c1 ZINC000103532338 565194601 /nfs/dbraw/zinc/19/46/01/565194601.db2.gz DVAJZHFNRWVXEL-VALOMYSASA-N 0 1 632.801 7.852 1 30 biogenic,in-vitro KKEFMN CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840621 571745424 /nfs/dbraw/zinc/74/54/24/571745424.db2.gz QEQAJJJSRGAOOG-XMMPIXPASA-N 0 1 509.665 6.025 1 30 endogenous,in-man KKEFMN CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366029 717128924 /nfs/dbraw/zinc/12/89/24/717128924.db2.gz DQVVTLBQEYIFRI-FTJBHMTQSA-O 0 1 508.701 6.829 1 30 KKEFMN CCCCCCCCCCCCCCCC[C@H](C)COC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731370 717132435 /nfs/dbraw/zinc/13/24/35/717132435.db2.gz CIVAIADZNGBFHP-LMSSTIIKSA-O 0 1 566.781 7.282 1 30 in-vitro KKEFMN CC[C@@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000082191230 717135529 /nfs/dbraw/zinc/13/55/29/717135529.db2.gz ZRUOGCKQVBXKOD-MORZDHSYSA-N 0 1 680.663 5.736 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC ZINC000085604081 717136965 /nfs/dbraw/zinc/13/69/65/717136965.db2.gz GJOJUVBYCFSGJT-HHHXNRCGSA-O 0 1 580.764 6.953 1 30 in-vitro KKEFMN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(OC(C)=O)c(OC(C)=O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000085846120 717137302 /nfs/dbraw/zinc/13/73/02/717137302.db2.gz NIJUMNIVPAYPKO-UJDMIEGDSA-N 0 1 764.737 6.175 1 30 KKEFMN CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188571 717145484 /nfs/dbraw/zinc/14/54/84/717145484.db2.gz PVODPSJSZFZOGP-HHHXNRCGSA-O 0 1 580.764 6.953 1 30 KKEFMN