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]([NH3+])C=O)[C@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@H]3[C@@H]2C1 ZINC000085544824 291892856 /nfs/dbraw/zinc/89/28/56/291892856.db2.gz HHARDSUEXVBOCC-OYRVVFDGSA-N 1 0 505.743 5.810 1 30 biogenic,in-vitro KKEFRO CC1(C)O[C@]23[C@@H]4CC5(CCCC5)C[C@@H]5Cc6ccc(O)cc6CC#C[C@H]2[C@@]([NH3+])(CCO)[C@H]1C[C@@H]3CC[C@@H]54 ZINC000103574101 291915090 /nfs/dbraw/zinc/91/50/90/291915090.db2.gz DBYVTANBKWXNHX-AESMAJGISA-N 1 0 503.727 5.371 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3[C@H](c4cccc(O)c4)C[C@@H](C)C[C@H]3[C@H]2[C@@H]1COC ZINC000085624890 291918896 /nfs/dbraw/zinc/91/88/96/291918896.db2.gz ONPYLRHZLJILLS-PIVRVYFISA-N 1 0 707.956 7.797 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2-c2ccc(O)cc2)c1 ZINC000085629836 291922094 /nfs/dbraw/zinc/92/20/94/291922094.db2.gz KIYZWFSKGIBCGB-VOTSOKGWSA-N 1 0 608.779 7.237 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@@H]1c2cc3cc(CC=O)ccc3cc2CC[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510096 291926369 /nfs/dbraw/zinc/92/63/69/291926369.db2.gz ZVJYRBJAKTZWCO-DGVHQRIDSA-N 1 0 584.785 6.247 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])[C@@H]1CC[NH+]=C(N)N1 ZINC000085510267 291926573 /nfs/dbraw/zinc/92/65/73/291926573.db2.gz UAFAVPVFJCZVHT-FXYYQDEZSA-N 1 0 518.726 6.129 1 30 biogenic,in-vitro KKEFRO C[NH2+]CCOc1cc2c(cc1O)CC#Cc1nc(N)ccc1C[C@H]1CC[C@@]3(C1)Cc1cc(O)cc(OC)c1-c1ccc4c(c13)O[C@H]2[C@H]4COC(C)=O ZINC000085568320 291951983 /nfs/dbraw/zinc/95/19/83/291951983.db2.gz LOYYEMUWMNGGLL-IOTRCBOJSA-N 1 0 701.820 5.874 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@@]3(O)C[C@@H]4C=C[C@]56C=Cc7cc(O)c(O)cc7[C@]57[C@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@]47CCC6)c(CO)cc1O ZINC000085625968 291974983 /nfs/dbraw/zinc/97/49/83/291974983.db2.gz UQDRMIHZLONQLU-LBOFYIOMSA-N 1 0 699.844 5.643 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])N[C@@H](CCO)C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccccc2c1)NC1=[NH+]CC=C1 ZINC000085510205 291989936 /nfs/dbraw/zinc/98/99/36/291989936.db2.gz PUPHWLHKHMHGHT-WGLULWKNSA-N 1 0 604.816 5.837 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35C[C@@H]([C@H](O)CO)[C@@H](C5)C3(C#Cc5c(cc(O)cc5NC[C@H](C)O)C[C@H]4NC(=[NH2+])NC)CCCCC3)s2)s1 ZINC000085592276 517346148 /nfs/dbraw/zinc/34/61/48/517346148.db2.gz HPFYVPMZKAJOFO-IIWRBDPCSA-N 1 0 797.100 6.982 1 30 biogenic,in-vitro KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000003931933 561687646 /nfs/dbraw/zinc/68/76/46/561687646.db2.gz HLOQUFKUYZBZLI-MGBGTMOVSA-N 1 0 560.760 7.159 1 30 investigational KKEFRO C(=C/c1ccnc2ccccc12)\c1ccc(N/C=[NH+]\c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1 ZINC000031749561 553861849 /nfs/dbraw/zinc/86/18/49/553861849.db2.gz NYWLOIFNDMKLCD-KAVGSWPWSA-N 1 0 502.621 8.896 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003994919 561693706 /nfs/dbraw/zinc/69/37/06/561693706.db2.gz GWOIWHSKGRWNPH-TUAVJWHBSA-N 1 0 696.560 8.448 1 30 KKEFRO O=C(c1cccc(F)c1)N1CCC2(CC1)CC[NH+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000004238015 561694543 /nfs/dbraw/zinc/69/45/43/561694543.db2.gz RNQSSMCAOKONQO-UHFFFAOYSA-N 1 0 502.474 6.382 1 30 KKEFRO CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CC[N@@H+]2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035749 561704888 /nfs/dbraw/zinc/70/48/88/561704888.db2.gz GWRCWJOHHUXSOM-BOCLRLRISA-N 1 0 622.807 5.653 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(Cl)nc2)cc1 ZINC000008679905 561706896 /nfs/dbraw/zinc/70/68/96/561706896.db2.gz ORGHGNMHPIIUII-IZSOKLPUSA-N 1 0 578.159 8.962 3 30 KKEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccccc1F)Nc1ccccc1 ZINC000013489679 561715980 /nfs/dbraw/zinc/71/59/80/561715980.db2.gz CTKJZPVXNIQELN-SXOMAYOGSA-N 1 0 531.701 5.325 1 30 KKEFRO CCOc1cc(Nc2c(C#N)cnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559854 561719701 /nfs/dbraw/zinc/71/97/01/561719701.db2.gz WCXVZXSLSCQTGU-UHFFFAOYSA-N 1 0 515.441 6.285 1 30 KKEFRO CN1CCN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)CC1 ZINC000013581438 561720097 /nfs/dbraw/zinc/72/00/97/561720097.db2.gz ZKHGXKXTZSVJCE-UHFFFAOYSA-N 1 0 516.517 5.123 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000013609447 561721868 /nfs/dbraw/zinc/72/18/68/561721868.db2.gz DVSGFQOBLRVWCK-NTEUORMPSA-N 1 0 521.621 5.884 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCCCC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000013644808 561722580 /nfs/dbraw/zinc/72/25/80/561722580.db2.gz GLMNUWUOAPJPMZ-UHFFFAOYSA-N 1 0 523.489 7.880 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc2c1cnn2CC=C ZINC000013759612 561727512 /nfs/dbraw/zinc/72/75/12/561727512.db2.gz YAXXKLQEHSZBIZ-UHFFFAOYSA-N 1 0 519.697 5.099 1 30 KKEFRO C=CCn1cnc2c1nc(N1CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC1)nc2NCCC ZINC000013759622 561727538 /nfs/dbraw/zinc/72/75/38/561727538.db2.gz LKPXXNMNRWSTMM-UHFFFAOYSA-N 1 0 521.713 5.323 1 30 KKEFRO [NH3+]CCCCNC(=S)NCCCN(Cc1cccc2ccccc21)c1ccc(Br)cn1 ZINC000013782016 561729596 /nfs/dbraw/zinc/72/95/96/561729596.db2.gz HJWNVFPJIBHYNM-UHFFFAOYSA-N 1 0 500.510 5.008 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@](=O)c2ccccc21 ZINC000013802013 561730708 /nfs/dbraw/zinc/73/07/08/561730708.db2.gz LAVGUXVQFRRLRA-GUZYMRFCSA-N 1 0 505.083 5.535 1 30 KKEFRO C[N@@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCCc1ccccc1 ZINC000013821737 561732706 /nfs/dbraw/zinc/73/27/06/561732706.db2.gz SYQOWDOOYODMGI-UHFFFAOYSA-N 1 0 515.788 6.837 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CC[NH2+]C3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000013981142 561736016 /nfs/dbraw/zinc/73/60/16/561736016.db2.gz RYPZVGLJDMWATJ-DEOSSOPVSA-N 1 0 521.492 7.360 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCCCC[n+]2cscc2C)O1 ZINC000014089817 561736304 /nfs/dbraw/zinc/73/63/04/561736304.db2.gz QWJSTDIKGPYOTO-JSOSNVBQSA-N 1 0 524.876 8.924 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCC[n+]2cscc2C)O1 ZINC000014089819 561736346 /nfs/dbraw/zinc/73/63/46/561736346.db2.gz QWJSTDIKGPYOTO-IOWSJCHKSA-N 1 0 524.876 8.924 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000014089801 561736347 /nfs/dbraw/zinc/73/63/47/561736347.db2.gz ILABSWSLHAPZFK-MFMCTBQISA-N 1 0 524.832 8.142 1 30 KKEFRO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(C)=N1 ZINC000014096346 561736547 /nfs/dbraw/zinc/73/65/47/561736547.db2.gz JCTVCYAMDFKFLR-PMERELPUSA-N 1 0 564.677 5.541 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000014127899 561736786 /nfs/dbraw/zinc/73/67/86/561736786.db2.gz SJHZTGDJTIZMSK-HOHRNCFUSA-N 1 0 632.657 7.881 1 30 in-vitro KKEFRO CCCCCCCCc1csc(N2CCc3c2cccc3NC(=NC#N)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)n1 ZINC000014128459 561736954 /nfs/dbraw/zinc/73/69/54/561736954.db2.gz BJCLVBBSAUATBV-UMSFTDKQSA-N 1 0 636.870 7.171 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243696 561738400 /nfs/dbraw/zinc/73/84/00/561738400.db2.gz MDVVWKXULLPMCI-SAIUNTKASA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243618 561738412 /nfs/dbraw/zinc/73/84/12/561738412.db2.gz UWHSIAYBLOPFRW-IOWSJCHKSA-N 1 0 563.800 6.719 1 30 KKEFRO CC[NH+](CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=S)NCCCN3CCOCC3)nc2n1 ZINC000014944281 561742356 /nfs/dbraw/zinc/74/23/56/561742356.db2.gz HDKFOWNECFEDEY-UHFFFAOYSA-N 1 0 619.667 5.762 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000014944633 561742531 /nfs/dbraw/zinc/74/25/31/561742531.db2.gz IHWCITLWMVRUQP-UHFFFAOYSA-N 1 0 545.467 6.055 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)c1 ZINC000014947398 561744667 /nfs/dbraw/zinc/74/46/67/561744667.db2.gz PZMSOLAGWTYVMG-FSGOGVSDSA-N 1 0 597.539 7.789 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947407 561744748 /nfs/dbraw/zinc/74/47/48/561744748.db2.gz FMNIEHIAIMPDIG-ZTKZIYFRSA-N 1 0 630.782 7.104 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000014947394 561744801 /nfs/dbraw/zinc/74/48/01/561744801.db2.gz JRUNUWICCWKNEM-XSVYLIDLSA-N 1 0 578.709 7.636 1 30 KKEFRO CC[NH+](CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000017596126 561756817 /nfs/dbraw/zinc/75/68/17/561756817.db2.gz NITOLOILDPZALV-UUWRZZSWSA-N 1 0 576.734 5.243 3 30 KKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938813 561760876 /nfs/dbraw/zinc/76/08/76/561760876.db2.gz YDAKKQICDQDIOC-WQQNLHNWSA-N 1 0 505.747 6.408 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CC[NH+](C)CC5)c(OC)cc4cc32)c(C)cc1Cl ZINC000023254625 561761457 /nfs/dbraw/zinc/76/14/57/561761457.db2.gz FGKLQUDQGKTRSU-UHFFFAOYSA-N 1 0 546.071 5.609 1 30 KKEFRO CCC[NH+]1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000023357812 561761799 /nfs/dbraw/zinc/76/17/99/561761799.db2.gz SUGCHLACYQMXHH-UHFFFAOYSA-N 1 0 558.510 5.971 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH2+]CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357837 561761802 /nfs/dbraw/zinc/76/18/02/561761802.db2.gz OHLKZUDLMAFIQI-UHFFFAOYSA-N 1 0 524.477 6.299 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CC[NH+](C)CC5)cc4cc32)c(Cl)cc1Cl ZINC000023357908 561761991 /nfs/dbraw/zinc/76/19/91/561761991.db2.gz DSTVLBCXNKRDAS-UHFFFAOYSA-N 1 0 566.489 5.953 1 30 KKEFRO CCN1CC[NH+](CCc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3cc(OC)c(Cl)cc3Cl)cc2)CC1 ZINC000023357922 561762000 /nfs/dbraw/zinc/76/20/00/561762000.db2.gz SMWUNPMRSLLCSK-UHFFFAOYSA-N 1 0 560.529 7.012 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258255 561775064 /nfs/dbraw/zinc/77/50/64/561775064.db2.gz WSNZXUQRDRRYMN-HKBQPEDESA-N 1 0 532.706 6.379 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273533 561777696 /nfs/dbraw/zinc/77/76/96/561777696.db2.gz OIGKAIXDCSOHFN-QNGWXLTQSA-N 1 0 640.850 7.426 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275973 561778180 /nfs/dbraw/zinc/77/81/80/561778180.db2.gz KFPYSCPYPALCDC-BHVANESWSA-N 1 0 626.823 7.384 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393826 561786373 /nfs/dbraw/zinc/78/63/73/561786373.db2.gz ZZFJEAWXKJAJIS-AASALYGKSA-N 1 0 677.460 7.529 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394046 561786404 /nfs/dbraw/zinc/78/64/04/561786404.db2.gz CBVMBZMUENWLBJ-AWYXTYMDSA-N 1 0 713.547 5.935 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393720 561786408 /nfs/dbraw/zinc/78/64/08/561786408.db2.gz BGMAFASBOCNMKL-POVZAXFISA-N 1 0 600.431 6.971 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396897 561787325 /nfs/dbraw/zinc/78/73/25/561787325.db2.gz JBKANADLNPFWIK-AZOLFHAMSA-N 1 0 739.629 8.133 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396913 561787329 /nfs/dbraw/zinc/78/73/29/561787329.db2.gz QKYWAGUMOSICDJ-ICYJQEQESA-N 1 0 719.554 7.980 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398009 561787575 /nfs/dbraw/zinc/78/75/75/561787575.db2.gz YRZRPGJWDWZLMN-SZNSTGBYSA-N 1 0 668.550 8.674 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401935 561788621 /nfs/dbraw/zinc/78/86/21/561788621.db2.gz CTKCHHDEEFCGOT-DLQAREQWSA-N 1 0 727.618 7.987 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026502224 561795776 /nfs/dbraw/zinc/79/57/76/561795776.db2.gz OILSIBXMXYJNPI-GDLZYMKVSA-N 1 0 620.772 5.678 1 30 KKEFRO C#Cc1cc2ccccc2c(C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026667229 561811367 /nfs/dbraw/zinc/81/13/67/561811367.db2.gz MLIPSOYNUBZZGG-SFZNCWAWSA-N 1 0 631.669 7.991 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccc(C#N)cc21 ZINC000026669854 561812027 /nfs/dbraw/zinc/81/20/27/561812027.db2.gz OOQKEKFHYLJOKL-HOHRNCFUSA-N 1 0 632.657 7.881 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cc3ccccc3n2)c2ccccc2)CC1 ZINC000026832836 561823342 /nfs/dbraw/zinc/82/33/42/561823342.db2.gz OJCFQEUHBKWABV-NDEPHWFRSA-N 1 0 567.690 6.408 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1 ZINC000026834857 561823982 /nfs/dbraw/zinc/82/39/82/561823982.db2.gz XHCJAKSSSKJHNY-LWQYYNMXSA-N 1 0 633.793 6.094 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026838149 561824952 /nfs/dbraw/zinc/82/49/52/561824952.db2.gz LMLXAFRSRSRFFX-GDLZYMKVSA-N 1 0 522.693 6.499 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026995687 561833278 /nfs/dbraw/zinc/83/32/78/561833278.db2.gz KPCJAWUQEHHLIA-WCTVFOPTSA-N 1 0 512.492 5.433 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027085719 561836151 /nfs/dbraw/zinc/83/61/51/561836151.db2.gz HSYRGALWEJNIRW-DKHFCPMUSA-N 1 0 532.050 7.230 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090915 561837168 /nfs/dbraw/zinc/83/71/68/561837168.db2.gz YUHUYFZEZWKDKH-BFDOTSBXSA-N 1 0 511.280 6.613 1 30 KKEFRO CC[NH+](CC)Cc1cccc(/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)c1 ZINC000027097379 561838155 /nfs/dbraw/zinc/83/81/55/561838155.db2.gz GSPQGCUYEWVCMT-FDPQNNKGSA-N 1 0 568.932 7.892 1 30 KKEFRO CC[NH+](CC)CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098733 561838387 /nfs/dbraw/zinc/83/83/87/561838387.db2.gz NXXMCNDRLHEIMO-VMRBLXROSA-N 1 0 520.888 6.450 1 30 KKEFRO N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1ccc2c(c1)N(c1nc(-c3ccc(OC(F)(F)F)cc3)cs1)CC2 ZINC000027215346 561848109 /nfs/dbraw/zinc/84/81/09/561848109.db2.gz KIXNFVIBTBUZLQ-YTTGMZPUSA-N 1 0 684.748 6.834 1 30 KKEFRO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC4CCCC4)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027316813 561851747 /nfs/dbraw/zinc/85/17/47/561851747.db2.gz KBAZQJWNKNRFAG-UHFFFAOYSA-N 1 0 689.832 7.563 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccc3)n2c1=O ZINC000027321984 561852689 /nfs/dbraw/zinc/85/26/89/561852689.db2.gz SCQZUTFMWNDLMQ-UHFFFAOYSA-N 1 0 652.742 6.852 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2c(F)cccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027322114 561852826 /nfs/dbraw/zinc/85/28/26/561852826.db2.gz CYODUILFLGQJTM-MOADPPEFSA-N 1 0 650.647 8.020 1 30 KKEFRO C[N@H+](CCc1ccccn1)Cc1c(-c2ccc(OC3CCCC3)cc2)c(C#N)c2n1c(=O)c(C(=O)OC1CCCC1)cn2Cc1ccccc1F ZINC000027324574 561853306 /nfs/dbraw/zinc/85/33/06/561853306.db2.gz BJIUDYSNIPRIDK-UHFFFAOYSA-N 1 0 687.816 7.317 1 30 KKEFRO Cc1c(F)cccc1[C@@H](CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027442321 561860959 /nfs/dbraw/zinc/86/09/59/561860959.db2.gz MWWXEEPLVDZLJW-AREMUKBSSA-N 1 0 573.597 6.522 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(C4CC4)nc3C)CC2)CC1 ZINC000027518089 561861822 /nfs/dbraw/zinc/86/18/22/561861822.db2.gz NLVKIVNKNTXIBU-YLHCSOALSA-N 1 0 582.587 5.881 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 ZINC000027518678 561862524 /nfs/dbraw/zinc/86/25/24/561862524.db2.gz AJWURRMFQLSLOO-KRUMMXJUSA-N 1 0 598.369 5.537 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 ZINC000027519403 561863024 /nfs/dbraw/zinc/86/30/24/561863024.db2.gz UCANOSVRVFBCJE-ZXPTYKNPSA-N 1 0 541.534 5.608 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027549618 561867559 /nfs/dbraw/zinc/86/75/59/561867559.db2.gz QRKKPEATNBJFKO-BKKMXZSBSA-N 1 0 682.533 8.058 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555338 561869293 /nfs/dbraw/zinc/86/92/93/561869293.db2.gz HTZLLODPNQCCEG-BKKMXZSBSA-N 1 0 682.533 8.058 1 30 KKEFRO CN(C/C(=N\OCC(N)=O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027891513 561889816 /nfs/dbraw/zinc/88/98/16/561889816.db2.gz HIAJKTDCGCVKRZ-ZYKAFZOCSA-N 1 0 685.480 5.881 1 30 KKEFRO CN(C/C(=N\OCCO)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900151 561890840 /nfs/dbraw/zinc/89/08/40/561890840.db2.gz IHIXHRXOBUMHTB-KUCARPNJSA-N 1 0 672.481 6.388 1 30 KKEFRO CC(C)(C)O/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027903326 561891228 /nfs/dbraw/zinc/89/12/28/561891228.db2.gz DZDNDBCLUSMOEO-JGVNTJLISA-N 1 0 719.594 9.876 1 30 KKEFRO CN(C/C(=N\OCC#N)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027982448 561891833 /nfs/dbraw/zinc/89/18/33/561891833.db2.gz XRDBPVZKKASWBW-RXQZXAILSA-N 1 0 667.465 6.919 1 30 KKEFRO C=C1CC[C@H](OC(=O)NCC[N+](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000028005008 561895298 /nfs/dbraw/zinc/89/52/98/561895298.db2.gz JPOUFQYDZNUVLL-KOHDIIRPSA-O 1 0 525.842 8.081 1 30 KKEFRO CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028016219 561897453 /nfs/dbraw/zinc/89/74/53/561897453.db2.gz RLMKPCDGHIJQNP-LKQHQURMSA-N 1 0 601.767 5.517 1 30 KKEFRO CCCCCOc1ccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)/C=C/C[NH+](C)C)cc32)cc1Cl ZINC000028111935 561903149 /nfs/dbraw/zinc/90/31/49/561903149.db2.gz GDOJCYYTUJELBC-MDZDMXLPSA-N 1 0 536.076 6.527 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028120333 561904416 /nfs/dbraw/zinc/90/44/16/561904416.db2.gz AILSWWUTQDGMFN-JXMROGBWSA-N 1 0 542.039 6.147 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccncc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028127107 561905051 /nfs/dbraw/zinc/90/50/51/561905051.db2.gz HLVUTYRQJVXXMA-AATRIKPKSA-N 1 0 543.027 6.146 1 30 KKEFRO O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028133733 561906195 /nfs/dbraw/zinc/90/61/95/561906195.db2.gz LDPRUJUFFYEDJC-UHFFFAOYSA-N 1 0 653.770 7.301 1 30 in-vivo KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1O ZINC000028255241 561911396 /nfs/dbraw/zinc/91/13/96/561911396.db2.gz MADBDGLXLCBSPI-UHFFFAOYSA-N 1 0 565.600 6.637 1 30 KKEFRO CC[N@H+](Cc1cccc(-c2ccc(C#N)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1 ZINC000028366744 561917705 /nfs/dbraw/zinc/91/77/05/561917705.db2.gz JXXZCGNZJULUEM-UIOOFZCWSA-N 1 0 519.432 5.964 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)NCc2ccc(-c3ccccc3)nc2)CC1 ZINC000028385288 561920880 /nfs/dbraw/zinc/92/08/80/561920880.db2.gz FJCGGUSGCZXDHJ-UHFFFAOYSA-N 1 0 635.838 6.040 1 30 KKEFRO O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(NCc2cc(F)cc(F)c2)=[NH+]C2CCCCC2)cc1 ZINC000028392687 561922617 /nfs/dbraw/zinc/92/26/17/561922617.db2.gz NCVUUCYJZPFVEV-UHFFFAOYSA-N 1 0 559.488 7.135 1 30 KKEFRO FC(F)(F)c1cccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)c1 ZINC000028456556 561923966 /nfs/dbraw/zinc/92/39/66/561923966.db2.gz NITUILGEMHAMGH-UHFFFAOYSA-N 1 0 525.232 6.108 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000028459114 561924681 /nfs/dbraw/zinc/92/46/81/561924681.db2.gz FNSISEJWJOQAKZ-UHFFFAOYSA-N 1 0 550.600 7.829 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCCC[NH+]2CCCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000028572364 561940032 /nfs/dbraw/zinc/94/00/32/561940032.db2.gz PADYOFAOFXVOGM-ONDZYYNLSA-N 1 0 542.621 6.936 1 30 KKEFRO CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1 ZINC000028643092 561944043 /nfs/dbraw/zinc/94/40/43/561944043.db2.gz PFQDUSAELUDVCK-KZOHAVLASA-N 1 0 522.689 6.216 1 30 KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@@H](C)CO ZINC000028649996 561945795 /nfs/dbraw/zinc/94/57/95/561945795.db2.gz NVOIKGFSSQURNJ-WWSYRUKPSA-N 1 0 527.084 5.786 1 30 KKEFRO CCO/N=C/c1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+](C(C)C)C(C)C)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649978 561945814 /nfs/dbraw/zinc/94/58/14/561945814.db2.gz IMOWHCDISGXWPA-JXIBGYKQSA-N 1 0 557.154 7.313 1 30 KKEFRO CC(C)[N@H+](CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649985 561945853 /nfs/dbraw/zinc/94/58/53/561945853.db2.gz IWMISBWZEWNDJQ-ZQIDGUAPSA-N 1 0 513.057 5.398 1 30 KKEFRO Nc1nc([C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702691 561947160 /nfs/dbraw/zinc/94/71/60/561947160.db2.gz RQJJBNXCBZVBPY-OAQYLSRUSA-N 1 0 589.581 5.514 1 30 KKEFRO O=C(NCCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028869050 561973779 /nfs/dbraw/zinc/97/37/79/561973779.db2.gz WTQXDHIBGXKFOK-UHFFFAOYSA-N 1 0 520.504 6.116 1 30 KKEFRO CC(=O)Oc1cccc2c3ccnc([C@@H]4C=C5CC/C=C\CCCC[N@@H+]6CC[C@H]4[C@]4(C6)C(C(C)=O)=C6C=CCCCCN6[C@H]54)c3[nH]c21 ZINC000029042057 561991356 /nfs/dbraw/zinc/99/13/56/561991356.db2.gz BPMQFJZKLDBULB-HISGNTKOSA-N 1 0 630.833 7.761 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(N2CCCC2)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226620 562008381 /nfs/dbraw/zinc/00/83/81/562008381.db2.gz FXNGKZKTNZFAQF-YCTXJJCUSA-N 1 0 652.667 6.529 1 30 KKEFRO CO/N=C(\COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225006 562007959 /nfs/dbraw/zinc/00/79/59/562007959.db2.gz SGSRPJMSWTTYSL-BKKMXZSBSA-N 1 0 663.486 8.570 1 30 KKEFRO CO/N=C(\COCc1ccccc1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229755 562009148 /nfs/dbraw/zinc/00/91/48/562009148.db2.gz QTUITGBJUCGUKZ-VHPOBXPGSA-N 1 0 541.519 6.670 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cncc(Br)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029231666 562009386 /nfs/dbraw/zinc/00/93/86/562009386.db2.gz FZNRYDBDVZSZBQ-NSVMSHEGSA-N 1 0 648.429 6.383 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029237301 562009720 /nfs/dbraw/zinc/00/97/20/562009720.db2.gz KPOSFDMDKKTTBT-ABASDMJMSA-N 1 0 658.623 6.251 1 30 KKEFRO O=C1CC[C@]2(Cc3ccccc3)Cc3c4c[nH]nc4ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633852 562039403 /nfs/dbraw/zinc/03/94/03/562039403.db2.gz QVVZKGBRCGNLJU-UMSFTDKQSA-N 1 0 517.673 6.487 1 30 KKEFRO C[C@@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@]12C=Cc1ccccc12 ZINC000034804252 562043071 /nfs/dbraw/zinc/04/30/71/562043071.db2.gz PYXASHMZLWIZKY-GOPYVNMYSA-N 1 0 604.610 7.960 1 30 KKEFRO CC[C@@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12 ZINC000034804245 562043075 /nfs/dbraw/zinc/04/30/75/562043075.db2.gz MIEZOKPKWGNDIY-ISXOHIFFSA-N 1 0 618.637 8.350 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1 ZINC000034804265 562043083 /nfs/dbraw/zinc/04/30/83/562043083.db2.gz QQDUSGGWVYDXCA-MHZLTWQESA-N 1 0 592.599 7.633 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCC[NH+]1CCC(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000034804232 562043095 /nfs/dbraw/zinc/04/30/95/562043095.db2.gz IOTQSRHJTHYYHC-NDEPHWFRSA-N 1 0 580.588 7.923 1 30 KKEFRO CCCCCCCCCCS(=O)(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184727 562050275 /nfs/dbraw/zinc/05/02/75/562050275.db2.gz LDYVMIMVUYTDBI-XMMPIXPASA-N 1 0 558.764 5.920 1 30 KKEFRO CCCCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184723 562050289 /nfs/dbraw/zinc/05/02/89/562050289.db2.gz NAUGRKYJCBMFTD-RUZDIDTESA-N 1 0 536.736 6.897 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1C#N ZINC000036184717 562050302 /nfs/dbraw/zinc/05/03/02/562050302.db2.gz IKEMGMSJFAOIEK-DEOSSOPVSA-N 1 0 515.702 5.849 1 30 KKEFRO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000036269723 562053002 /nfs/dbraw/zinc/05/30/02/562053002.db2.gz VOALNYMYZLUFTA-FMXFRXKXSA-N 1 0 529.636 5.525 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)NC(=NC)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284606 562053192 /nfs/dbraw/zinc/05/31/92/562053192.db2.gz OGFKSCGIJWDKGF-IBGZPJMESA-N 1 0 549.529 5.198 1 30 KKEFRO COCC[N@H+](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 562055412 /nfs/dbraw/zinc/05/54/12/562055412.db2.gz OYLSPKHKOGUFDA-LMIIYESCSA-N 1 0 550.515 5.689 1 30 KKEFRO CNC(=O)C[N@H+](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 562055551 /nfs/dbraw/zinc/05/55/51/562055551.db2.gz UHXQQBRUNHWYBZ-XGXIMLBESA-N 1 0 520.489 5.934 1 30 KKEFRO CCCCCCCCCCCC[NH2+]C[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330985 562056122 /nfs/dbraw/zinc/05/61/22/562056122.db2.gz CKOSPXQNTZMPRA-SSEXGKCCSA-N 1 0 521.834 9.349 1 30 KKEFRO CCCCCCCCCCCC[NH2+]C[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330982 562056132 /nfs/dbraw/zinc/05/61/32/562056132.db2.gz CKOSPXQNTZMPRA-PMERELPUSA-N 1 0 521.834 9.349 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000036331735 562056945 /nfs/dbraw/zinc/05/69/45/562056945.db2.gz BSYWZJPBCTYXFK-SAIUNTKASA-O 1 0 618.880 7.624 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(C(F)(F)F)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351668 562058988 /nfs/dbraw/zinc/05/89/88/562058988.db2.gz GCIIFBPDQLNLKS-UHFFFAOYSA-N 1 0 576.638 6.581 1 30 KKEFRO CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@H+](Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858957 562062102 /nfs/dbraw/zinc/06/21/02/562062102.db2.gz MCNILTQMLDZWKD-FREGXXQWSA-N 1 0 556.453 5.850 1 30 KKEFRO CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O ZINC000038149162 562065856 /nfs/dbraw/zinc/06/58/56/562065856.db2.gz DYZHVOPXDKUAEV-RNLSBSPXSA-N 1 0 611.739 5.765 1 30 KKEFRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCC[NH+](C)C)NC(=O)C(C)(C)C ZINC000038156703 562068395 /nfs/dbraw/zinc/06/83/95/562068395.db2.gz RDSRQFIVDVLDIZ-ZLGJCFISSA-N 1 0 511.792 5.813 1 30 KKEFRO CCCCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157359 562068812 /nfs/dbraw/zinc/06/88/12/562068812.db2.gz OMKBLZLUKJRMIL-CDZUIXILSA-N 1 0 552.886 8.922 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)C1 ZINC000038157386 562068888 /nfs/dbraw/zinc/06/88/88/562068888.db2.gz QLAUIMJZDQKTHG-SZAHLOSFSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)NCc2cccc[n+]2CC)C1 ZINC000038157431 562068991 /nfs/dbraw/zinc/06/89/91/562068991.db2.gz AURHGHMHMUQEIH-PQHLKRTFSA-O 1 0 519.791 7.123 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1 ZINC000038157412 562069022 /nfs/dbraw/zinc/06/90/22/562069022.db2.gz QHGXNFJAMNNEHE-CDZUIXILSA-N 1 0 591.854 7.992 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COCCCCCC[n+]2ccsc2)CO1 ZINC000038157444 562069030 /nfs/dbraw/zinc/06/90/30/562069030.db2.gz BTGUHHYBFTWBLP-CONSDPRKSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157467 562069143 /nfs/dbraw/zinc/06/91/43/562069143.db2.gz LYOKDIFTAATQLG-IOWSJCHKSA-N 1 0 508.877 9.279 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157490 562069160 /nfs/dbraw/zinc/06/91/60/562069160.db2.gz CDOHEJMGWWWRPF-XZWHSSHBSA-N 1 0 538.859 8.042 1 30 KKEFRO N#Cc1cccc(-c2ccc(C(c3nc4c(cc(Cl)cc4Cl)[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157861 562069577 /nfs/dbraw/zinc/06/95/77/562069577.db2.gz MJOGIWGSYKYKLG-UHFFFAOYSA-N 1 0 513.472 7.716 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157921 562069834 /nfs/dbraw/zinc/06/98/34/562069834.db2.gz XBKLTZBZGSHVNH-UHFFFAOYSA-N 1 0 580.094 8.593 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CCC)C(C)=O ZINC000038158902 562070241 /nfs/dbraw/zinc/07/02/41/562070241.db2.gz YQYRWIPTCHAMOZ-UHFFFAOYSA-O 1 0 578.815 6.703 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158899 562070251 /nfs/dbraw/zinc/07/02/51/562070251.db2.gz LIJYUVJIZOIKBD-UHFFFAOYSA-O 1 0 562.816 7.467 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCC[S@](=O)CCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158913 562070277 /nfs/dbraw/zinc/07/02/77/562070277.db2.gz ADSJOOBRXFCSDI-VZUYHUTRSA-O 1 0 624.909 6.825 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1 ZINC000038159127 562070431 /nfs/dbraw/zinc/07/04/31/562070431.db2.gz DDJWEZGFEJFJOK-UHFFFAOYSA-N 1 0 549.845 9.025 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cc[n+](C)cc2)C(C)=O)cc1C(C)(C)C ZINC000038361355 562070951 /nfs/dbraw/zinc/07/09/51/562070951.db2.gz BJZNXISSMBJDBJ-UHFFFAOYSA-N 1 0 537.809 8.077 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+]1CCc2ccccc2C1 ZINC000038156546 562068437 /nfs/dbraw/zinc/06/84/37/562068437.db2.gz PGMHROCZQVZYBR-UHFFFAOYSA-N 1 0 581.530 5.265 1 30 KKEFRO C=CC[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040914525 562083754 /nfs/dbraw/zinc/08/37/54/562083754.db2.gz SQUYHZPNXSPNTJ-UHFFFAOYSA-N 1 0 510.638 5.324 1 30 KKEFRO Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)C[N@@H+](C)[C@]21c2cccc3cccc(c23)C1=O ZINC000040977083 562087333 /nfs/dbraw/zinc/08/73/33/562087333.db2.gz XJKVZWIFMNJIAO-YJXWNMHZSA-N 1 0 511.665 7.400 1 30 KKEFRO CC[C@@H](CC=O)CC[C@H](C=CC(=O)C1(Cc2ccc(O)c(OC)c2)CCCC1)Cc1cc(NC(=[NH2+])NC)c(O)c(OC)c1 ZINC000085597056 560063201 /nfs/dbraw/zinc/06/32/01/560063201.db2.gz NPOZVLYQZOOGRM-DGTKBQTJSA-N 1 0 593.765 6.164 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCC2(C[C@H](O)CC(=O)CCc3ccc(OC)c(OC)c3)CCCC2)c1 ZINC000085596181 560063506 /nfs/dbraw/zinc/06/35/06/560063506.db2.gz WGQSUUNBFQUTEC-MUUNZHRXSA-N 1 0 537.745 6.067 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=[NH2+])NC)C[C@@]34CC[C@H](CCCO)C4)s2)s1 ZINC000085592341 560065832 /nfs/dbraw/zinc/06/58/32/560065832.db2.gz LELBGUMURQUGKC-YNYIFFFISA-N 1 0 511.757 5.750 1 30 biogenic,in-vitro KKEFRO CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c(Cc4ccc(C(N)[NH3+])cc4)c3)c2)CCCC1 ZINC000085629946 560068310 /nfs/dbraw/zinc/06/83/10/560068310.db2.gz KGZWTNDOOGQTTQ-LTGZKZEYSA-N 1 0 570.774 7.035 1 30 biogenic,in-vitro KKEFRO COC[C@H](CCCNC(N)=[NH2+])[C@H](CCC(C)=O)c1cc(CCC(=O)C=CCCC2CCCC2)cc(OC2CCCC2)c1O ZINC000085625076 560069460 /nfs/dbraw/zinc/06/94/60/560069460.db2.gz ZSPOKCPJCKGRIQ-JSTKHVNGSA-N 1 0 597.841 6.511 1 30 biogenic,in-vitro KKEFRO CC(C)C[C@@H]1CC[C@]2(C1)C[C@H]1C[C@@H](C2)[C@@]23C[C@@]45CCC[C@@](C)(O2)[C@H]4[C@@]([NH3+])([C@@H](CO)CC5)[C@@H]3C#CCc2cc(O)ccc2C1 ZINC000085543058 560071200 /nfs/dbraw/zinc/07/12/00/560071200.db2.gz PORBXQUAXQEESY-NDYQBHSVSA-N 1 0 585.873 7.177 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COCCCC[n+]1ccsc1)OC(=O)OC ZINC000014953278 560227781 /nfs/dbraw/zinc/22/77/81/560227781.db2.gz IJVVLBWSYSTOTP-LJAQVGFWSA-O 1 0 585.872 7.972 1 30 in-vitro KKEFRO C=CC[N@H+](Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067496 562645429 /nfs/dbraw/zinc/64/54/29/562645429.db2.gz QEGMJVYQPRKQPQ-NDEPHWFRSA-N 1 0 538.982 5.005 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100520 562645924 /nfs/dbraw/zinc/64/59/24/562645924.db2.gz OUZBWMKMLDXBMK-UMSFTDKQSA-N 1 0 546.884 8.725 1 30 KKEFRO O[C@H](C[NH2+]C[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1)C(F)(F)F ZINC000043196021 562646738 /nfs/dbraw/zinc/64/67/38/562646738.db2.gz XNABLSIHRCFANC-FGZHOGPDSA-N 1 0 504.421 5.420 1 30 KKEFRO CCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043334966 562647866 /nfs/dbraw/zinc/64/78/66/562647866.db2.gz HWLWVDPKDQPMPR-UHFFFAOYSA-N 1 0 574.747 7.523 1 30 KKEFRO CCCCCCCCCCCCNC(=O)c1cc([C@H](O)C[NH2+][C@H](C)CCc2ccc3c(c2)OCO3)ccc1O ZINC000043352560 562647919 /nfs/dbraw/zinc/64/79/19/562647919.db2.gz FEDPBPJAPYPAOE-FUFSCUOVSA-N 1 0 540.745 6.416 1 30 KKEFRO O=C1C(=Cc2ccc(-c3cccc4ccccc43)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000043379692 562648118 /nfs/dbraw/zinc/64/81/18/562648118.db2.gz WUPBCGLOAMDTRN-OCNRQEBYSA-N 1 0 555.674 6.039 1 30 KKEFRO CO/N=C1\C[C@]2(C)CC[C@H]3C4=C[C@@H]5O[C@]6(CC(C)(C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@]3(C)[C@@]2(C)C[C@H]1[NH3+] ZINC000043380051 562648134 /nfs/dbraw/zinc/64/81/34/562648134.db2.gz CNONUDYPVLYBEP-NZOKWGINSA-N 1 0 500.724 5.044 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043422727 562648427 /nfs/dbraw/zinc/64/84/27/562648427.db2.gz MUORBRFGLQXDCE-UZNNEEJFSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc(OC)c1 ZINC000044201736 562652570 /nfs/dbraw/zinc/65/25/70/562652570.db2.gz OFNJBPLAPQQPML-UHFFFAOYSA-O 1 0 565.844 8.411 1 30 KKEFRO CCCCCCCCCCOCCCCCCO[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000044201851 562652582 /nfs/dbraw/zinc/65/25/82/562652582.db2.gz OFEACZZUVIJWJJ-IGYGKHONSA-N 1 0 563.800 6.576 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(cccc5Oc5ccccn5)c4)c3s2)C1)N1CCOCC1 ZINC000044350751 562654382 /nfs/dbraw/zinc/65/43/82/562654382.db2.gz IUDNEWGUEHBBOQ-ISKFKSNPSA-N 1 0 592.681 5.326 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[N@H+]1CCC[C@H]1[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O ZINC000044351552 562654713 /nfs/dbraw/zinc/65/47/13/562654713.db2.gz LOMASHBXWRAFRC-PIUPXFRZSA-N 1 0 578.539 8.623 1 30 KKEFRO C=Cc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000045188136 562658271 /nfs/dbraw/zinc/65/82/71/562658271.db2.gz JYJCYPHFLLMCLB-UHFFFAOYSA-N 1 0 517.717 7.137 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)C=Cc3cc4cc(Cl)ccc4o3)CC2)ccc2c1CCCC2 ZINC000045195019 562658853 /nfs/dbraw/zinc/65/88/53/562658853.db2.gz LJZHEWHUFRDIIY-JLHYYAGUSA-N 1 0 521.101 7.603 1 30 KKEFRO COc1cc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc(OC)c1 ZINC000045211462 562659374 /nfs/dbraw/zinc/65/93/74/562659374.db2.gz RYTLLOQMNOTOAB-FMIVXFBMSA-N 1 0 501.671 6.593 1 30 KKEFRO CC[N+]1=C(N=c2sc3ccc(Cl)cc3n2C)SC(=CC=C2Sc3ccccc3N2C)C1=O ZINC000045245873 562659737 /nfs/dbraw/zinc/65/97/37/562659737.db2.gz OCAFCQCBYFETLT-YZLQMOBTSA-N 1 0 500.094 5.929 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCCN[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339434 562661576 /nfs/dbraw/zinc/66/15/76/562661576.db2.gz NUPNDTJATGHILB-RTWAWAEBSA-N 1 0 518.477 5.232 1 30 KKEFRO CC[NH+](CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2 ZINC000045366304 562662056 /nfs/dbraw/zinc/66/20/56/562662056.db2.gz BHEFQVICVNMJDR-DFKUXCBWSA-N 1 0 510.722 7.032 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(C#N)c2)nc(=O)c2ccccc21 ZINC000048307309 562662958 /nfs/dbraw/zinc/66/29/58/562662958.db2.gz SYGPDBBFBHIUIR-UHFFFAOYSA-N 1 0 665.760 7.110 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049066567 562663932 /nfs/dbraw/zinc/66/39/32/562663932.db2.gz XTMQXGYZVJVLMD-GQCTYLIASA-N 1 0 526.468 5.825 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c2cc(F)ccc2c(=O)nc1CCc1ccc(F)c(F)c1F ZINC000049605139 562665390 /nfs/dbraw/zinc/66/53/90/562665390.db2.gz CURINRBERBHHAC-UHFFFAOYSA-N 1 0 712.710 7.795 1 30 KKEFRO CC(C)Cn1cc(C2CC[NH+](CCN3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c2ccccc21 ZINC000049605290 562665630 /nfs/dbraw/zinc/66/56/30/562665630.db2.gz KXDBZIGCWOICSU-UHFFFAOYSA-N 1 0 601.839 7.157 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNC(=O)c2cccs2)C1 ZINC000049626306 562667108 /nfs/dbraw/zinc/66/71/08/562667108.db2.gz RYECAVBLJLROOW-UFSNDUKISA-N 1 0 536.569 7.117 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C ZINC000049626871 562667380 /nfs/dbraw/zinc/66/73/80/562667380.db2.gz SNJHNSBIWYFDRH-UHFFFAOYSA-N 1 0 577.813 7.972 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695477 562670581 /nfs/dbraw/zinc/67/05/81/562670581.db2.gz CXCDLXPYSUCCLQ-UHFFFAOYSA-N 1 0 672.295 5.275 1 30 KKEFRO C[C@H]([NH2+]Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695508 562670670 /nfs/dbraw/zinc/67/06/70/562670670.db2.gz BBVCFWJIGUDZPJ-NDEPHWFRSA-N 1 0 672.295 5.494 1 30 KKEFRO N#Cc1cccc(C(=O)N2CCO[C@@](CC[NH+]3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000049746828 562674636 /nfs/dbraw/zinc/67/46/36/562674636.db2.gz GZXPCKXFIIOLCJ-WJOKGBTCSA-N 1 0 548.514 6.503 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748222 562674718 /nfs/dbraw/zinc/67/47/18/562674718.db2.gz ASXZZPJDUJGTRI-TYDCLHAFSA-N 1 0 711.575 7.386 1 30 KKEFRO CC/[NH+]=C(\N1CCOCC1)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1 ZINC000049775570 562679103 /nfs/dbraw/zinc/67/91/03/562679103.db2.gz CKTXRUYJRFXWRI-OMIWLGALSA-N 1 0 672.940 5.086 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc(C[NH+](C)C)ccn4)c(OC)cc32)c(Cl)cc1Cl ZINC000049777378 562679940 /nfs/dbraw/zinc/67/99/40/562679940.db2.gz HOBGKBHHIDPMBD-AATRIKPKSA-N 1 0 534.447 6.801 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(C[NH+](C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000049780256 562681497 /nfs/dbraw/zinc/68/14/97/562681497.db2.gz CCUFJETYIHQVMW-CMDGGOBGSA-N 1 0 533.459 7.406 1 30 KKEFRO N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)s4)c3)CC2)nc1 ZINC000049780370 562681692 /nfs/dbraw/zinc/68/16/92/562681692.db2.gz BOILLRUZCGOCNX-UHFFFAOYSA-N 1 0 544.606 6.566 1 30 KKEFRO Cc1cc(Cl)c(OCCCc2ccc(C[C@H](C[NH3+])C(=O)N(Cc3cc(CCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 ZINC000049780716 562682143 /nfs/dbraw/zinc/68/21/43/562682143.db2.gz QZRDZGGZGABLDM-AREMUKBSSA-N 1 0 613.029 7.732 1 30 KKEFRO CN(Cc1ccccc1)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049781140 562682656 /nfs/dbraw/zinc/68/26/56/562682656.db2.gz VBEXWQUBGCPURE-MZFJOGFUSA-N 1 0 641.732 6.104 1 30 KKEFRO CCN(CC)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049793278 562684682 /nfs/dbraw/zinc/68/46/82/562684682.db2.gz WARFAAVACUFFOT-QRQIAZFYSA-N 1 0 593.688 5.313 1 30 KKEFRO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccc(Br)cc1)[C@]21CN(C)C/C(=C\c2ccc(Br)cc2)C1=O ZINC000049852147 562688849 /nfs/dbraw/zinc/68/88/49/562688849.db2.gz HIJFZXBFIWWZQI-LBOJAEDFSA-N 1 0 635.400 5.697 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCOC[C@@H]2C(F)(F)F)C1 ZINC000049878761 562690770 /nfs/dbraw/zinc/69/07/70/562690770.db2.gz WMVMUQCYXDEMDE-HDAAZOAOSA-N 1 0 548.490 6.092 1 30 KKEFRO N#Cc1cnc2c(Cl)cc(NCc3cn(CC[C@@H]4CCC[NH2+]4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881652 562691019 /nfs/dbraw/zinc/69/10/19/562691019.db2.gz MNOSVXZMVQUZQR-INIZCTEOSA-N 1 0 525.419 5.642 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902494 562693321 /nfs/dbraw/zinc/69/33/21/562693321.db2.gz HLLXSXCPLYJSSX-SNFVSFKRSA-N 1 0 670.522 7.255 1 30 KKEFRO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902351 562693344 /nfs/dbraw/zinc/69/33/44/562693344.db2.gz DIISULLEIDDLEJ-LMQXDLELSA-N 1 0 740.613 8.463 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@H](C#Cc2cc3c(ncnc3Nc3ccc4c(cnn4Cc4ccccc4)c3)s2)C1)N1CCCC1 ZINC000049917874 562694104 /nfs/dbraw/zinc/69/41/04/562694104.db2.gz AVAGAPTVIFQJOY-NOZRDPDXSA-N 1 0 563.687 5.147 1 30 KKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CC[C@H](CN6CCOCC6)[NH2+]5)cc43)cc2Cl)c1 ZINC000049918021 562694341 /nfs/dbraw/zinc/69/43/41/562694341.db2.gz RAMPIWDNTTXPAS-ISKFKSNPSA-N 1 0 578.113 5.611 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053276683 562697107 /nfs/dbraw/zinc/69/71/07/562697107.db2.gz ZRIKPFNXTUUJLL-UHFFFAOYSA-N 1 0 531.582 5.061 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4coc5ccccc45)c3)cc2C(F)(F)F)CC1 ZINC000053276677 562697119 /nfs/dbraw/zinc/69/71/19/562697119.db2.gz OKQSXUSTMWSCFR-UHFFFAOYSA-N 1 0 545.605 6.550 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]c(C)cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053296596 562697387 /nfs/dbraw/zinc/69/73/87/562697387.db2.gz KLTHGYKFLYVINV-UHFFFAOYSA-N 1 0 559.636 5.988 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC2CC[NH+](C4CCOCC4)CC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064261545 562704622 /nfs/dbraw/zinc/70/46/22/562704622.db2.gz DBKHVWOXHXKVIF-WPCVZQFZSA-N 1 0 565.133 6.586 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000064245807 562704636 /nfs/dbraw/zinc/70/46/36/562704636.db2.gz GOODGRVFFQXMQC-QSMQPCCASA-N 1 0 634.592 7.623 1 30 KKEFRO C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCCC1 ZINC000064261547 562704645 /nfs/dbraw/zinc/70/46/45/562704645.db2.gz PFKUHNZWTWSWTG-ZLZBJJAKSA-O 1 0 510.077 6.326 1 30 KKEFRO COc1ccc(OC)c(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)c1 ZINC000064245804 562704658 /nfs/dbraw/zinc/70/46/58/562704658.db2.gz DMYPENUCFBORSK-ZROIWOOFSA-N 1 0 501.671 6.593 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000064474592 562705827 /nfs/dbraw/zinc/70/58/27/562705827.db2.gz KZOZELUNTPCTIL-ICFOKQHNSA-N 1 0 606.638 9.024 1 30 KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@@H](C)CO ZINC000064510451 562706119 /nfs/dbraw/zinc/70/61/19/562706119.db2.gz TXPQYEZOXGNXCS-SXECJPTRSA-N 1 0 544.527 5.696 1 30 KKEFRO C=CCc1ccccc1OC[C@H](O)C[NH2+]C1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000064539774 562707593 /nfs/dbraw/zinc/70/75/93/562707593.db2.gz KKPXMOIIKXJFCJ-XMMPIXPASA-N 1 0 500.668 5.085 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H]([NH3+])C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540168 562707701 /nfs/dbraw/zinc/70/77/01/562707701.db2.gz CMHQSZGZHCBTQY-HNDHONNRSA-N 1 0 530.484 5.671 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)C=Cc3cc4cc(Cl)ccc4o3)CC2)ccc2c1CCCC2 ZINC000064600038 562708854 /nfs/dbraw/zinc/70/88/54/562708854.db2.gz LJZHEWHUFRDIIY-RAXLEYEMSA-N 1 0 521.101 7.603 1 30 KKEFRO FC(F)(F)c1ccc(CN[C@@H]2CCCC[C@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074803 562709892 /nfs/dbraw/zinc/70/98/92/562709892.db2.gz LJFMMJXJRLTLPY-WOJBJXKFSA-N 1 0 566.430 7.952 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[NH3+])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 ZINC000068202600 562716010 /nfs/dbraw/zinc/71/60/10/562716010.db2.gz OBLQKZJTZKUVKP-IFDXBLLESA-N 1 0 598.869 6.194 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@@H](C)CCNC(=O)c2c(Cl)cncc2Cl)CC1 ZINC000071316289 562717918 /nfs/dbraw/zinc/71/79/18/562717918.db2.gz SFNBJUQRXFWUQL-BQMVIJPOSA-N 1 0 556.332 5.812 1 30 KKEFRO COc1cc(C[NH2+][C@H]2CC[C@H](OCC#Cc3c4ccccc4oc3-c3ccccc3)O[C@H]2C)cc(OC)c1OC ZINC000071341653 562720025 /nfs/dbraw/zinc/72/00/25/562720025.db2.gz SYDUOLSRDPDELK-WMVDTGQWSA-N 1 0 541.644 6.177 1 30 KKEFRO CCCCCCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 ZINC000072113002 562722262 /nfs/dbraw/zinc/72/22/62/562722262.db2.gz NSARZFFFTZIWQA-UHFFFAOYSA-N 1 0 556.686 10.982 1 30 KKEFRO CC(C)[NH+]1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)CC1 ZINC000072118687 562723612 /nfs/dbraw/zinc/72/36/12/562723612.db2.gz WCFJJKGZIPPAIX-UHFFFAOYSA-N 1 0 534.546 5.377 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122048 562724348 /nfs/dbraw/zinc/72/43/48/562724348.db2.gz MQEINKICQAEAMJ-ILBGXUMGSA-N 1 0 614.678 5.267 1 30 KKEFRO CC(C)Cc1cc(C(=O)NCC2(C#N)CC[NH+](CC3=Cc4ccccc4OC3(C)C)CC2)nn1-c1ccccc1 ZINC000072123342 562724712 /nfs/dbraw/zinc/72/47/12/562724712.db2.gz LSHUNKMXYGEGKQ-UHFFFAOYSA-N 1 0 537.708 5.661 1 30 KKEFRO Cn1cc(Cl)c(C(=O)N2CCC(CC[NH+]3CCC(N(C(=O)NCc4ccc(C#N)cc4)c4cccc(F)c4)CC3)(c3cccc(F)c3)CC2)n1 ZINC000072149405 562730036 /nfs/dbraw/zinc/73/00/36/562730036.db2.gz MDDKSAGDXKIGLA-UHFFFAOYSA-N 1 0 700.234 6.668 1 30 KKEFRO C=CC1=C(CC)[C@H]2/C=c3\[nH]/c(c(CC)c3CC)=C\C3=N/C(=C\c4[nH]c(c(CC)c4CC)/C=C/1[NH2+]2)C(=O)C3(CC)CC ZINC000072170162 562730287 /nfs/dbraw/zinc/73/02/87/562730287.db2.gz XBGWONBYRWAOAM-VQQAYMQKSA-N 1 0 550.791 6.244 1 30 KKEFRO C[NH2+]CCN(C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181772 562732780 /nfs/dbraw/zinc/73/27/80/562732780.db2.gz WXDAOZFUGCCMAH-SFTDATJTSA-N 1 0 688.513 7.147 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccncc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073220451 562736244 /nfs/dbraw/zinc/73/62/44/562736244.db2.gz SIBCKUSTTDOGRO-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(C[NH+]2CCCC2)s1 ZINC000073223834 562736520 /nfs/dbraw/zinc/73/65/20/562736520.db2.gz KERGPNUFPFTXOL-UHFFFAOYSA-N 1 0 534.060 6.352 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@@H]([NH3+])C(C)C)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073224106 562736577 /nfs/dbraw/zinc/73/65/77/562736577.db2.gz JYPOOMGURMWGKB-QFNGUXMISA-N 1 0 593.765 5.064 1 30 KKEFRO c1ccc(C2=NN(c3ccc(C4=[S+]C(c5ccccc5)(c5ccccc5)c5ccccc54)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000073242547 562736951 /nfs/dbraw/zinc/73/69/51/562736951.db2.gz BVZOPMRWQSZOJV-KDXMTYKHSA-N 1 0 583.780 10.009 1 30 KKEFRO COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCC[NH+]2CCCCC2)cc1 ZINC000082156181 562740695 /nfs/dbraw/zinc/74/06/95/562740695.db2.gz IFZUYYWATSUAQC-WUVHBKSUSA-N 1 0 511.597 6.293 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc(O)c(OCc3ccccc3)cc1CC2 ZINC000084587235 562743486 /nfs/dbraw/zinc/74/34/86/562743486.db2.gz DBGLFMCOAZMUDD-UHFFFAOYSA-O 1 0 526.697 7.555 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084732412 562751834 /nfs/dbraw/zinc/75/18/34/562751834.db2.gz ZRPPCOJKMQDRCQ-UHFFFAOYSA-N 1 0 608.884 9.326 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)C[NH2+]C3CCCCC3)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084742249 562752240 /nfs/dbraw/zinc/75/22/40/562752240.db2.gz AQAGOMGSQJVYSZ-ZZRYPECRSA-N 1 0 645.932 6.144 1 30 KKEFRO CCCCCCC[C@H](OC(N)=O)c1cccc(C[NH+]2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084759178 562752807 /nfs/dbraw/zinc/75/28/07/562752807.db2.gz BHIKKFCVIBCSOD-XIFFEERXSA-N 1 0 591.192 8.359 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544831 562757893 /nfs/dbraw/zinc/75/78/93/562757893.db2.gz YLMURQOFHMQRRU-DHUJRADRSA-N 1 0 800.064 7.880 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(=O)OC)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544907 562757982 /nfs/dbraw/zinc/75/79/82/562757982.db2.gz DGJOXPXKQXPVLK-UHFFFAOYSA-N 1 0 828.423 6.908 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c(F)ccc(S(N)(=O)=O)c4F)CC3)CC2)cc1 ZINC000095544880 562758005 /nfs/dbraw/zinc/75/80/05/562758005.db2.gz KQMZGRPZCYISSF-UHFFFAOYSA-N 1 0 776.857 6.207 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@@H](CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095547584 562758820 /nfs/dbraw/zinc/75/88/20/562758820.db2.gz WFZIEDGDQLUGRH-LLYJILDSSA-N 1 0 750.652 9.475 1 30 KKEFRO CC(C)[C@H]1C[N@H+](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 562759753 /nfs/dbraw/zinc/75/97/53/562759753.db2.gz GIKGILWDETZVHR-XWDCEDKXSA-N 1 0 812.981 8.178 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@@H](Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558040 562762339 /nfs/dbraw/zinc/76/23/39/562762339.db2.gz PTVMHGRZRNZSJJ-JQKHXEGXSA-N 1 0 786.685 9.917 1 30 KKEFRO COc1cc(OC)cc(C2=Cc3ccccc3[C@@H](CC(C)=O)N2c2ccc(C#CC3([NH3+])CCCCC3)cc2)c1 ZINC000095569327 562767364 /nfs/dbraw/zinc/76/73/64/562767364.db2.gz DSDKNDDMNGETNK-MGBGTMOVSA-N 1 0 520.673 6.755 3 30 KKEFRO COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(NC(=O)C[NH2+]Cc3ccccc3)c(Cl)c2)cc1 ZINC000095575084 562770201 /nfs/dbraw/zinc/77/02/01/562770201.db2.gz BSBBRLXXCIAXFD-UHFFFAOYSA-N 1 0 611.555 5.407 1 30 KKEFRO C=C(C)n1c2ccccc2n(CC[NH+]2CCC(N(C(=O)CC)c3cc(Cl)ccc3Cl)CC2)c1=O ZINC000095593297 562776197 /nfs/dbraw/zinc/77/61/97/562776197.db2.gz DPGPXZCLSCXCQW-UHFFFAOYSA-N 1 0 501.458 5.508 1 30 KKEFRO NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095594212 562776423 /nfs/dbraw/zinc/77/64/23/562776423.db2.gz QGHYOERHLJYUNO-UHFFFAOYSA-N 1 0 687.697 6.062 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N[C@@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608037 562783299 /nfs/dbraw/zinc/78/32/99/562783299.db2.gz KHVZJHSTPBSVMD-VAAFTEDLSA-N 1 0 759.619 8.145 1 30 KKEFRO Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(C#N)c(OCC[NH+]4CCCC4)c3)nc12 ZINC000096167727 562790502 /nfs/dbraw/zinc/79/05/02/562790502.db2.gz IDDBPTKRFSEWHH-UHFFFAOYSA-N 1 0 519.436 6.397 1 30 KKEFRO COCC[NH+]1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1 ZINC000096175772 562791976 /nfs/dbraw/zinc/79/19/76/562791976.db2.gz MRYCMFQHJCHTFW-UHFFFAOYSA-N 1 0 581.746 5.306 1 30 KKEFRO COc1cncc(-c2ccccc2CN2c3ccc(N4CC[NH2+]CC4)cc3Cc3cc(-c4ccc(C#N)cc4)oc3C2=O)c1 ZINC000096270548 562793273 /nfs/dbraw/zinc/79/32/73/562793273.db2.gz JSGDYRNNHHJYEH-UHFFFAOYSA-N 1 0 581.676 6.050 1 30 KKEFRO C#CC1=CC[C@@H]([N@@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1 ZINC000096272462 562794128 /nfs/dbraw/zinc/79/41/28/562794128.db2.gz HKOJNCZKZSYFEQ-GDLZYMKVSA-N 1 0 549.760 5.433 1 30 KKEFRO CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc31)[C@@H]1CCCC[N@@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272745 562794245 /nfs/dbraw/zinc/79/42/45/562794245.db2.gz MLXQRLPYDUPYCL-UCFFMQAZSA-N 1 0 638.811 8.774 1 30 KKEFRO CCCCCCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3c(=O)n(CCCCCC)c4ccccc4n23)c1 ZINC000096911156 562800174 /nfs/dbraw/zinc/80/01/74/562800174.db2.gz NXWRNTPZGOGVQP-UHFFFAOYSA-N 1 0 549.783 8.602 1 30 KKEFRO O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1ccn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 ZINC000096915786 562801104 /nfs/dbraw/zinc/80/11/04/562801104.db2.gz OIMZETADMNVFSE-OIDHKYIRSA-N 1 0 519.624 7.785 1 30 KKEFRO O=C(Cn1cc[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccc(Br)cc1 ZINC000096915774 562801118 /nfs/dbraw/zinc/80/11/18/562801118.db2.gz OZCKMWPHWHOEIB-PMERELPUSA-N 1 0 522.422 6.958 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(F)c(Cl)c4)cc3)cc2)CC1 ZINC000096928300 562802858 /nfs/dbraw/zinc/80/28/58/562802858.db2.gz TUWKAINTBNFPSS-UHFFFAOYSA-N 1 0 555.057 6.156 1 30 KKEFRO 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]([NH+](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 562803382 /nfs/dbraw/zinc/80/33/82/562803382.db2.gz HHFOSUMOAUYJJT-DBLBHWASSA-N 1 0 831.879 5.412 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1OC ZINC000096934424 562803867 /nfs/dbraw/zinc/80/38/67/562803867.db2.gz ZVGFTTYSLCFYOM-BFWQTCDMSA-N 1 0 680.846 5.020 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCc3cc(F)ccc32)C1 ZINC000096937801 562804365 /nfs/dbraw/zinc/80/43/65/562804365.db2.gz PESAPWUXLOXUHU-VTZPFEBOSA-N 1 0 530.528 6.952 1 30 KKEFRO N=C(Nc1cccc(COC[C@H](C[NH3+])OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 ZINC000098208576 562806006 /nfs/dbraw/zinc/80/60/06/562806006.db2.gz KEUPBLDQGUHFOB-QHCPKHFHSA-N 1 0 519.696 5.345 1 30 in-vitro KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000098209597 562806098 /nfs/dbraw/zinc/80/60/98/562806098.db2.gz YVZYKXDSCCZVEP-PSXMRANNSA-N 1 0 779.001 7.802 1 30 in-vitro KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)Nc2ccc(-c3ccccc3)nc2)CC1 ZINC000100057601 562806471 /nfs/dbraw/zinc/80/64/71/562806471.db2.gz UXHUNXDZZALRBJ-UHFFFAOYSA-N 1 0 621.811 6.171 1 30 KKEFRO C[C@H]1/C(=N\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884437 562808419 /nfs/dbraw/zinc/80/84/19/562808419.db2.gz HWFIHJYSLNQOAT-XXJZPHQBSA-N 1 0 506.861 5.916 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\O)c3ccc(Br)cc3)CC2)CC1 ZINC000100970622 562808556 /nfs/dbraw/zinc/80/85/56/562808556.db2.gz KCYWZQVQSDYWBO-GNVQSUKOSA-N 1 0 512.492 5.651 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000103293906 562824399 /nfs/dbraw/zinc/82/43/99/562824399.db2.gz QKVMDNANTZQTDO-XDXGNBCUSA-N 1 0 500.721 5.213 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000101362435 562810412 /nfs/dbraw/zinc/81/04/12/562810412.db2.gz JGKFTLRIOJCQTP-SDUKJWIDSA-N 1 0 606.758 5.194 1 30 KKEFRO CCCCCCCCCCC[C@]1(CCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969709 562812397 /nfs/dbraw/zinc/81/23/97/562812397.db2.gz DJMWNZBCHGFZKA-GDLZYMKVSA-N 1 0 562.773 7.865 1 30 KKEFRO CCCCCCCC[C@@]1(CCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973723 562812420 /nfs/dbraw/zinc/81/24/20/562812420.db2.gz FNPRWSQBCJYINU-LJAQVGFWSA-N 1 0 562.773 7.865 1 30 KKEFRO CCCCCCCCCCCCC[C@]1(CCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973715 562812426 /nfs/dbraw/zinc/81/24/26/562812426.db2.gz ZKOHDTVXQCOZKM-GDLZYMKVSA-N 1 0 562.773 7.865 1 30 KKEFRO CN(C)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248555 562820092 /nfs/dbraw/zinc/82/00/92/562820092.db2.gz RIFNFKMDIZEHMV-SLEBQGDGSA-N 1 0 575.753 7.890 1 30 KKEFRO O=C1c2ccc(OCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)cc2OC/C1=C\c1ccc(F)cc1 ZINC000103248557 562820103 /nfs/dbraw/zinc/82/01/03/562820103.db2.gz UEPKIBDCMASFAW-NJNXFGOHSA-N 1 0 550.674 7.963 1 30 KKEFRO C=CC[N@H+](C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345171 562827983 /nfs/dbraw/zinc/82/79/83/562827983.db2.gz JQTUGUXQKTXVPW-RUZDIDTESA-N 1 0 573.495 5.405 1 30 KKEFRO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CC[N@@H+](C)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150169079 562842918 /nfs/dbraw/zinc/84/29/18/562842918.db2.gz UQTNQMJWSOYGEZ-UHFFFAOYSA-N 1 0 525.672 5.656 1 30 KKEFRO N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F ZINC000150587991 562845943 /nfs/dbraw/zinc/84/59/43/562845943.db2.gz QEDTXKBIJYHOLR-HKBQPEDESA-N 1 0 694.121 7.806 1 30 KKEFRO COc1ccc(C(C(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1 ZINC000150611423 562848477 /nfs/dbraw/zinc/84/84/77/562848477.db2.gz RBRDQAJOBKZMHD-DBEAWWPQSA-N 1 0 699.841 6.554 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614633 562848781 /nfs/dbraw/zinc/84/87/81/562848781.db2.gz WOHMJNKGVJONJX-QNOJQDENSA-N 1 0 720.904 7.281 1 30 KKEFRO Cc1nc2nc(-c3ccc(C[NH+]4CCC(c5nc6cc(C#N)ccc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1 ZINC000166557152 562850423 /nfs/dbraw/zinc/85/04/23/562850423.db2.gz QNKSHJLUHFJEQZ-UHFFFAOYSA-N 1 0 524.632 5.894 1 30 KKEFRO CCCCCCC[NH2+]C[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000169335696 562859691 /nfs/dbraw/zinc/85/96/91/562859691.db2.gz CZBPDPPBWLGNCK-AREMUKBSSA-N 1 0 524.549 8.047 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1 ZINC000169335809 562859718 /nfs/dbraw/zinc/85/97/18/562859718.db2.gz IGGRUTYURDGGOQ-XIFFEERXSA-N 1 0 522.724 8.970 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)sc21 ZINC000169336037 562859793 /nfs/dbraw/zinc/85/97/93/562859793.db2.gz WRXBCRUKZXAEST-SANMLTNESA-N 1 0 542.151 10.003 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccsc2c2cc(Br)ccc21 ZINC000169336969 562859902 /nfs/dbraw/zinc/85/99/02/562859902.db2.gz NNINPYGLHYXAQF-HHHXNRCGSA-N 1 0 518.605 9.093 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2ncccc12 ZINC000169336904 562859903 /nfs/dbraw/zinc/85/99/03/562859903.db2.gz KWBUVDWQXYSQNX-NDEPHWFRSA-N 1 0 503.558 8.971 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccc(OC)cc21 ZINC000169338124 562860193 /nfs/dbraw/zinc/86/01/93/562860193.db2.gz RAVSBUXBQQULFL-UMSFTDKQSA-N 1 0 587.676 10.274 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2ccc3c4ccccc4cc(Br)c3c21 ZINC000169338038 562860213 /nfs/dbraw/zinc/86/02/13/562860213.db2.gz CLUURSNRGXBHEF-YTTGMZPUSA-N 1 0 562.636 10.185 1 30 KKEFRO CCCCCCCCC[NH+](CCCCCCCCC)CC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338194 562860232 /nfs/dbraw/zinc/86/02/32/562860232.db2.gz WHPONARSFRMBSD-DHUJRADRSA-N 1 0 639.809 12.257 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1 ZINC000169338239 562860238 /nfs/dbraw/zinc/86/02/38/562860238.db2.gz JMKOPSBNZZFZKZ-MGBGTMOVSA-N 1 0 644.536 10.217 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339340 562860387 /nfs/dbraw/zinc/86/03/87/562860387.db2.gz IGMYYAHTABEVHS-SSEXGKCCSA-N 1 0 570.567 10.595 1 30 KKEFRO O=[N+](Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)c1ccccc1 ZINC000169339632 562860408 /nfs/dbraw/zinc/86/04/08/562860408.db2.gz QRDZTGAQPLTJRB-LJRWBCFHSA-N 1 0 634.290 6.939 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000169339515 562860415 /nfs/dbraw/zinc/86/04/15/562860415.db2.gz OTZAEHVSFOJCDE-SSEXGKCCSA-N 1 0 502.570 9.576 1 30 KKEFRO NC(=NNC1=CC(=Nc2cccc(Cl)c2)C(Nc2cccc(Cl)c2)=NC1=O)SCc1ccccc1 ZINC000169341103 562860714 /nfs/dbraw/zinc/86/07/14/562860714.db2.gz BNHVMYIWSOCCNL-JDCMOKTRSA-N 1 0 523.449 5.944 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704489 562869009 /nfs/dbraw/zinc/86/90/09/562869009.db2.gz SPIHCIMUNAGKPZ-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@@H]1c1cccc(F)c1 ZINC000169704529 562869010 /nfs/dbraw/zinc/86/90/10/562869010.db2.gz WVTGBALXTIANOJ-RUZDIDTESA-N 1 0 579.516 7.013 3 30 KKEFRO CCc1ccc([C@@H]2N[C@H](c3ccc(CC)cc3)C3C(=NOC)C2[C@H](c2ccc(CC)cc2)[NH2+][C@@H]3c2ccc(CC)cc2)cc1 ZINC000195311337 562871661 /nfs/dbraw/zinc/87/16/61/562871661.db2.gz UONIUQMJSWZFAA-IFPRAJBUSA-N 1 0 585.836 8.642 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cccc4cccc(c34)C2=O)[C@]12C(=O)OC[C@H]2O ZINC000205367684 562875251 /nfs/dbraw/zinc/87/52/51/562875251.db2.gz VFLDWUJYKZSUIQ-MLYMEUDASA-N 1 0 635.801 5.400 1 30 KKEFRO C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@H](c1cccc3ccccc31)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221469001 562878990 /nfs/dbraw/zinc/87/89/90/562878990.db2.gz KTHVQFJATFNEQU-CDGPCMHWSA-N 1 0 665.793 7.936 1 30 KKEFRO C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)[N@@H+]1Cc1ccc2c(c1)OCO2 ZINC000221437614 562879009 /nfs/dbraw/zinc/87/90/09/562879009.db2.gz IJCLLFSQOMIXGM-JCGRVDTESA-N 1 0 520.500 8.794 1 30 KKEFRO C#[N+]c1ccc([C@@H]2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)c(C)c1 ZINC000230576793 562881119 /nfs/dbraw/zinc/88/11/19/562881119.db2.gz XZSCIWBDQSNTCS-SSEXGKCCSA-N 1 0 536.035 7.447 1 30 KKEFRO COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1O ZINC000299824260 562883200 /nfs/dbraw/zinc/88/32/00/562883200.db2.gz KVPQYLHKTIJOEY-GXDHUFHOSA-O 1 0 516.614 5.201 1 30 KKEFRO Cn1cncc1[C@](O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1 ZINC000299835525 562886879 /nfs/dbraw/zinc/88/68/79/562886879.db2.gz WHRLSFGQEUBSBY-WJOKGBTCSA-N 1 0 590.569 5.186 1 30 KKEFRO COc1ccc2c(c1)CCOC21CC[NH+](CC[C@@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1 ZINC000473086045 562897003 /nfs/dbraw/zinc/89/70/03/562897003.db2.gz ADRICAJEEHMWMJ-MUUNZHRXSA-N 1 0 638.624 7.226 1 30 KKEFRO C[NH+](C)CCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc(-c2ccc3c(c2)OCO3)c1C#N ZINC000473135480 562900757 /nfs/dbraw/zinc/90/07/57/562900757.db2.gz IKNHDBHKHFJHNT-UHFFFAOYSA-N 1 0 551.097 5.209 1 30 KKEFRO C#CCCCCCCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000473167992 562903053 /nfs/dbraw/zinc/90/30/53/562903053.db2.gz IYJAAOHJSFVWHK-UHFFFAOYSA-N 1 0 574.773 7.658 1 30 KKEFRO C=CCCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCCC=C)[C@@](O)(CC[NH+](C)C)c1ccc(Br)cc1 ZINC000653699600 562907244 /nfs/dbraw/zinc/90/72/44/562907244.db2.gz KNMXVWXMVVIKDE-KXQOOQHDSA-N 1 0 666.660 8.427 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653754044 562910818 /nfs/dbraw/zinc/91/08/18/562910818.db2.gz ZGUNTZKJIWJKEH-GSZYCOFVSA-N 1 0 572.794 6.083 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653783772 562912237 /nfs/dbraw/zinc/91/22/37/562912237.db2.gz NNBMDATTXUDJHG-NOCHOARKSA-N 1 0 529.664 5.239 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653792959 562912795 /nfs/dbraw/zinc/91/27/95/562912795.db2.gz SPYFGNXXKYYAOU-UWXQCODUSA-N 1 0 599.755 5.974 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653793916 562912850 /nfs/dbraw/zinc/91/28/50/562912850.db2.gz KTLXVLOWASWEKM-ZPGRZCPFSA-N 1 0 634.598 6.419 1 30 KKEFRO CCCCCCCCCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000653889611 562917103 /nfs/dbraw/zinc/91/71/03/562917103.db2.gz RVBKROJWNDWDAP-UHFFFAOYSA-N 1 0 592.832 8.825 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@@H](Cc4cc(O)cc(O)c4)NC(=[NH2+])NC)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592322 565146991 /nfs/dbraw/zinc/14/69/91/565146991.db2.gz SWPXLALKIDITFL-ZOROSQJXSA-N 1 0 621.828 5.330 1 30 biogenic,in-vitro KKEFRO COc1cc(CCC(=O)C=C[C@H](Cc2cc(NC(=[NH2+])NC3CCCCC3)c(O)c(OC)c2)[C@H](C)CCCC(C)C)ccc1O ZINC000085597072 565156749 /nfs/dbraw/zinc/15/67/49/565156749.db2.gz CXHWHTCKCWGHBZ-OFTRUNOUSA-N 1 0 607.836 7.763 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@H](C)C[C@H]3[C@@H]2[C@H]1COC)CO ZINC000085624888 565157972 /nfs/dbraw/zinc/15/79/72/565157972.db2.gz XYLRYOHYPLVNAI-DBZZLTKQSA-N 1 0 645.885 6.060 1 30 biogenic,in-vitro KKEFRO COc1cc([C@@H]2CC(=O)C[C@@]3(O)CC[C@]45CCC[C@@H]6C=Cc7cc(O)c(O)cc7[C@@]64[C@H]3[C@H](C#C[C@@H]2Cc2ccccc2)C[NH2+]5)c(CO)cc1O ZINC000085625990 565159487 /nfs/dbraw/zinc/15/94/87/565159487.db2.gz LWUBQAGNWQGZIB-AERAGTCWSA-N 1 0 675.822 5.477 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H]([C@H](CCO)CCc1ccccc1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631202 565163761 /nfs/dbraw/zinc/16/37/61/565163761.db2.gz NIAQVGFQZNMVJP-LLOAIQRVSA-N 1 0 629.838 5.519 1 30 biogenic,in-vitro KKEFRO CC[C@@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771546 571813977 /nfs/dbraw/zinc/81/39/77/571813977.db2.gz BZZQDUJJXJCFBF-AOBSXNKRSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000015906305 717112289 /nfs/dbraw/zinc/11/22/89/717112289.db2.gz LJKFYGXKWRCRGW-OOMJOHQJSA-O 1 0 509.457 5.903 1 30 KKEFRO C=C(C)[C@H]1[C@H](c2cc(CC[N+](C)(C)[O-])ccc2OC)CC(C)=C[C@H]1c1cc(CC[NH+](C)C)ccc1OC ZINC000033830398 717122008 /nfs/dbraw/zinc/12/20/08/717122008.db2.gz HUPAPCVPQTYIST-LYVYPOQBSA-N 1 0 506.731 6.334 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc21 ZINC000038158719 717125679 /nfs/dbraw/zinc/12/56/79/717125679.db2.gz MERAXBYJOYQTOA-GXDYWCDVSA-N 1 0 617.898 9.708 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000253690047 717167939 /nfs/dbraw/zinc/16/79/39/717167939.db2.gz QNWNXTPVUIEJEZ-VDPBNORESA-N 1 0 557.799 7.492 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@@+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000254005511 717169368 /nfs/dbraw/zinc/16/93/68/717169368.db2.gz DMYVLBXBDYFNPK-PJKFIHJXSA-N 1 0 605.864 7.443 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(CC)CC3)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 ZINC000299876631 717181989 /nfs/dbraw/zinc/18/19/89/717181989.db2.gz GAJTXKJCAZLPNN-PGRHPPGSSA-N 1 0 565.907 7.522 1 30 KKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1C=C[C@@H]2C[C@H](CNc3ccccc3)C[C@@H]2C1 ZINC000085544844 291892833 /nfs/dbraw/zinc/89/28/33/291892833.db2.gz CCSCZBXQVMLTQZ-HFARNNMRSA-N 1 0 512.782 7.258 1 30 biogenic,in-vitro KKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1C=C[C@@H]2C[C@H](CNc3ccccc3)C[C@@H]2C1 ZINC000085544847 291892847 /nfs/dbraw/zinc/89/28/47/291892847.db2.gz DWLKLHTUUZIQCO-AOCZNDLPSA-N 1 0 526.809 7.648 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)C[C@@]34CCC3(CCCC3)C4)s2)s1 ZINC000085592306 291899060 /nfs/dbraw/zinc/89/90/60/291899060.db2.gz WAYTZOZPJQQGCI-NTDDEDPHSA-N 1 0 686.988 8.031 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=[NH2+])NC4CCCCC4)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592343 291898706 /nfs/dbraw/zinc/89/87/06/291898706.db2.gz RUVZHQNFLJHXOA-MBOHLOIDSA-N 1 0 567.824 6.011 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](c1cccc(O)c1)[C@H](NC(N)=[NH2+])CC[C@H](COC)C2 ZINC000085625070 291918984 /nfs/dbraw/zinc/91/89/84/291918984.db2.gz KRXAHXOTVHLDFK-GFLOWTTFSA-N 1 0 601.788 5.653 1 30 biogenic,in-vitro KKEFRO CCCCCC/C=C\CCC[C@]1(C[NH2+]C)CC[C@@H](Cc2ccccc2)[C@H]([C@H](C(=O)[O-])[C@H](C)O)[C@@H]1CC[NH3+] ZINC000085505715 291923272 /nfs/dbraw/zinc/92/32/72/291923272.db2.gz ZOELOHSXSOWIEQ-SIGJUOBCSA-N 1 0 514.795 6.205 1 30 biogenic,in-vitro KKEFRO CCCCCc1c(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4CC#CO2)c3)cccc1NC(=[NH2+])NC ZINC000085596090 291935102 /nfs/dbraw/zinc/93/51/02/291935102.db2.gz BSBQHFVAPTVEOG-LHEWISCISA-N 1 0 731.978 9.809 1 30 biogenic,in-vitro KKEFRO CCCC[C@H](O)CCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])c1ccc2ccccc2c1 ZINC000085510215 291936807 /nfs/dbraw/zinc/93/68/07/291936807.db2.gz DATWEGBSIAIIHL-KRVOVQORSA-N 1 0 532.709 5.304 1 30 biogenic,in-vitro KKEFRO CCC[C@H]1[C@@]23C=C[C@@H]4C#CC[C@H]([C@]56C=CC=C[C@H]5CCC6)C/C=C(\OC2=O)[C@@]3(C4)[C@]12OC(=O)c1c2cccc1CCC[NH3+] ZINC000103572931 291938239 /nfs/dbraw/zinc/93/82/39/291938239.db2.gz MVBHQIQVVTYIQQ-FBWMUICKSA-N 1 0 575.749 6.689 1 30 biogenic,in-vitro KKEFRO CNC1=Nc2cc(cc(O[C@@]3(C[NH2+]C)CC[C@@H](C[C@H](O)OC)C3)c2O)C2(CC=CC(=O)[C@]3(Cc4ccc(O)c(OC)c4)CCC[C@H]3CC=C=N1)CCCC2 ZINC000150347390 291955039 /nfs/dbraw/zinc/95/50/39/291955039.db2.gz UROOGPQXJFIJIF-ZZSDISKOSA-N 1 0 742.958 6.307 1 30 biogenic,in-vitro KKEFRO C[NH2+][C@H]1C=Cc2c(c(O)cc3c2[C@H]2Oc4c(ccc5c4[C@]4(CC[C@@H](C4)Cc4ccc(N)nc4C#CC3)Cc3cc(O)cc(OC)c3-5)[C@@H]2COC(C)=O)OC1 ZINC000085568279 291957102 /nfs/dbraw/zinc/95/71/02/291957102.db2.gz GTUVLURVAZVOKT-DNSGIGRVSA-N 1 0 725.842 6.269 1 30 biogenic,in-vitro KKEFRO C[C@@]12CC[C@@H](C=O)[C@@]34CC[C@@H](CO)[C@@]([NH3+])([C@H]13)[C@@H]1C#CCc3cc(O)ccc3C[C@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2 ZINC000085542986 291988653 /nfs/dbraw/zinc/98/86/53/291988653.db2.gz DRKDSHCRWWERKU-PQZKPAHYSA-N 1 0 557.775 5.330 1 30 biogenic,in-vitro KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000003933467 561688077 /nfs/dbraw/zinc/68/80/77/561688077.db2.gz QJNOOHOTRRMYLX-UHFFFAOYSA-N 1 0 576.638 6.581 1 30 KKEFRO CNC(=O)C1(N2CCCCC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000003974522 561691816 /nfs/dbraw/zinc/69/18/16/561691816.db2.gz OJNYEFLQZAKWEW-AREMUKBSSA-N 1 0 678.661 5.866 1 30 KKEFRO N#Cc1ccc(C[NH+]2CCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000004237973 561694565 /nfs/dbraw/zinc/69/45/65/561694565.db2.gz DRKDHIONLXADSJ-UHFFFAOYSA-N 1 0 509.494 6.114 1 30 KKEFRO C=CC1(CC[C@@]2(c3ccc(OC)c(OC)c3)C[C@@H](O[C@@H]3CCCC[C@H]3C(C)(C)c3ccccc3)O[N+](=O)C2)OCC(C)(C)CO1 ZINC000005923730 561700292 /nfs/dbraw/zinc/70/02/92/561700292.db2.gz AVYKUGCLRFEJAV-DWSSOIHDSA-N 1 0 621.815 7.473 1 30 KKEFRO C[NH+](C)C/C=C/C(=O)Nc1cc2c(cc1OC(F)(F)F)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492813 561716404 /nfs/dbraw/zinc/71/64/04/561716404.db2.gz TVFXIBINWPOVQP-ONEGZZNKSA-N 1 0 507.875 5.597 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)c1 ZINC000013646419 561722550 /nfs/dbraw/zinc/72/25/50/561722550.db2.gz GLFCSNKKUXWEFI-OFWBYEQRSA-N 1 0 528.649 6.482 1 30 KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]CC3c4ccccc4C=Cc4ccccc43)CC2)n1 ZINC000013759632 561727509 /nfs/dbraw/zinc/72/75/09/561727509.db2.gz JCAKDNSNLHUZPW-UHFFFAOYSA-N 1 0 517.681 5.485 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801993 561730648 /nfs/dbraw/zinc/73/06/48/561730648.db2.gz NUJJYZALQUTYDX-NDEPHWFRSA-N 1 0 522.636 6.885 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@](=O)c2ccccc21 ZINC000013802015 561730657 /nfs/dbraw/zinc/73/06/57/561730657.db2.gz LAVGUXVQFRRLRA-JADSYQMUSA-N 1 0 505.083 5.535 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090040 561736427 /nfs/dbraw/zinc/73/64/27/561736427.db2.gz JZRFXSAEGHAOFJ-KYJUHHDHSA-N 1 0 510.849 8.126 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243692 561738392 /nfs/dbraw/zinc/73/83/92/561738392.db2.gz STCRHXSNXWFAFS-JSOSNVBQSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243622 561738394 /nfs/dbraw/zinc/73/83/94/561738394.db2.gz DOVXQCUOJVSELH-IOWSJCHKSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243690 561738397 /nfs/dbraw/zinc/73/83/97/561738397.db2.gz STCRHXSNXWFAFS-FIRIVFDPSA-N 1 0 547.801 7.482 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OCC[NH+]5CCC(O)CC5)c(OC)cc4cc32)c(Cl)cc1Cl ZINC000014945444 561743107 /nfs/dbraw/zinc/74/31/07/561743107.db2.gz BZVKTCHXAVNHES-UHFFFAOYSA-N 1 0 567.473 6.163 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CC[NH+]5CCOCC5)c4)ccc32)c(Cl)cc1Cl ZINC000014945456 561743115 /nfs/dbraw/zinc/74/31/15/561743115.db2.gz LTDVWSGGZKNXIW-UHFFFAOYSA-N 1 0 533.459 6.707 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017654034 561757249 /nfs/dbraw/zinc/75/72/49/561757249.db2.gz QRCWAKBEVHNIEM-ORKTZOGASA-N 1 0 535.613 7.661 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cc(C[NH+]5CCC(O)CC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026150191 561767539 /nfs/dbraw/zinc/76/75/39/561767539.db2.gz ALQLWRCTAVYKEQ-UHFFFAOYSA-N 1 0 539.488 6.851 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CC[NH+](C)CC5)cc4cc32)c(C)cc1Cl ZINC000023357905 561761949 /nfs/dbraw/zinc/76/19/49/561761949.db2.gz UMSAIOJABJBHQN-UHFFFAOYSA-N 1 0 546.071 5.609 1 30 KKEFRO CNC(=O)C[C@H]1CCCN(C2CC[NH+](CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256495 561774810 /nfs/dbraw/zinc/77/48/10/561774810.db2.gz UITMLIVWRRGLLR-DGWNPHBISA-N 1 0 713.534 6.388 1 30 KKEFRO COc1ccc([C@](C#N)(CC#CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258564 561775300 /nfs/dbraw/zinc/77/53/00/561775300.db2.gz NLOFFEPGLYXXTA-MGBGTMOVSA-N 1 0 556.728 6.383 1 30 KKEFRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCCCC[C@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026273077 561777598 /nfs/dbraw/zinc/77/75/98/561777598.db2.gz FFKSKSAQGOOCPQ-KKMSLZIYSA-N 1 0 710.937 8.960 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386805 561784624 /nfs/dbraw/zinc/78/46/24/561784624.db2.gz BIAFEJMLZNVRCH-ZHIUHAEGSA-N 1 0 697.548 6.964 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390546 561785676 /nfs/dbraw/zinc/78/56/76/561785676.db2.gz MSMBJZMONMUMMG-BBLYFGBKSA-N 1 0 727.574 6.325 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(n2c3ccccc3n(C)c2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393462 561786286 /nfs/dbraw/zinc/78/62/86/561786286.db2.gz QBQWUWIDZFTTLW-KTPANICASA-N 1 0 691.487 7.539 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394505 561786515 /nfs/dbraw/zinc/78/65/15/561786515.db2.gz VCWSHBPPIYZVOZ-MWSNTRBZSA-N 1 0 664.478 7.336 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398093 561787632 /nfs/dbraw/zinc/78/76/32/561787632.db2.gz UVOAJCZYUXEUOW-RIGYWIICSA-N 1 0 683.521 6.574 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(C(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026402088 561788601 /nfs/dbraw/zinc/78/86/01/561788601.db2.gz NBJOVNZRQQUMDG-GANGTWLCSA-N 1 0 685.524 7.549 1 30 KKEFRO CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(Nc3ccc(O)cc3)=[NH+]C(C)C)C2=O)c1 ZINC000026576318 561800070 /nfs/dbraw/zinc/80/00/70/561800070.db2.gz FYLKZXUMEHRUQK-HHHXNRCGSA-N 1 0 542.684 5.236 1 30 KKEFRO CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(Nc3ccc(O)cc3)=[NH+]C(C)C)C2=O)c1 ZINC000026576317 561800109 /nfs/dbraw/zinc/80/01/09/561800109.db2.gz FYLKZXUMEHRUQK-MHZLTWQESA-N 1 0 542.684 5.236 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1 ZINC000026658395 561809869 /nfs/dbraw/zinc/80/98/69/561809869.db2.gz HMSHDJLBXUWAQR-JTSJOTPCSA-N 1 0 617.146 6.393 1 30 KKEFRO Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817095 561820368 /nfs/dbraw/zinc/82/03/68/561820368.db2.gz KQTJSYVENWVUJJ-HEVIKAOCSA-N 1 0 543.715 5.933 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2nnnc2-c2ccccc2)c2ccccc2)CC1 ZINC000026831097 561822987 /nfs/dbraw/zinc/82/29/87/561822987.db2.gz TZHZQMLZDARCRX-LJAQVGFWSA-N 1 0 595.704 5.711 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@](C)(c2ccccc2)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835415 561824067 /nfs/dbraw/zinc/82/40/67/561824067.db2.gz MJDPZVNLAHDUND-CQTOTRCISA-N 1 0 588.774 5.354 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/OCCO)c3ccc(Br)cc3)CC2)CC1 ZINC000026848739 561826893 /nfs/dbraw/zinc/82/68/93/561826893.db2.gz NJIVNGMVJMWZLI-TVKQRKNISA-N 1 0 556.545 5.186 1 30 KKEFRO CC(C)C[NH+](CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)C ZINC000027083966 561835799 /nfs/dbraw/zinc/83/57/99/561835799.db2.gz KLAPLCPWZFUGGD-CIWKOQQESA-N 1 0 562.969 7.332 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CC[NH+]1CCCC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091227 561837296 /nfs/dbraw/zinc/83/72/96/561837296.db2.gz OHFUBPCYQNMTQC-VGLOAYCVSA-N 1 0 503.952 5.526 1 30 KKEFRO CC[N@H+](CCO)CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096418 561837999 /nfs/dbraw/zinc/83/79/99/561837999.db2.gz JNVKEZOPFMTHSA-VMRBLXROSA-N 1 0 536.887 5.422 1 30 KKEFRO CC[NH+](CC)CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027097464 561838220 /nfs/dbraw/zinc/83/82/20/561838220.db2.gz XEUYFZSOMOPRFN-QWGNJLLNSA-N 1 0 506.861 6.060 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109340 561840997 /nfs/dbraw/zinc/84/09/97/561840997.db2.gz CZYNCIXDZFOXDH-GUZYMRFCSA-N 1 0 633.811 6.784 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109347 561841028 /nfs/dbraw/zinc/84/10/28/561841028.db2.gz CZYNCIXDZFOXDH-CVYDZTKKSA-N 1 0 633.811 6.784 1 30 KKEFRO O=C(N=c1[nH]c2ccccc2[nH]1)[C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027109760 561841243 /nfs/dbraw/zinc/84/12/43/561841243.db2.gz MJINWJWKMZJGER-PMERELPUSA-N 1 0 536.724 5.888 1 30 KKEFRO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000027184091 561842259 /nfs/dbraw/zinc/84/22/59/561842259.db2.gz VOALNYMYZLUFTA-INBXWQOGSA-N 1 0 529.636 5.525 1 30 KKEFRO CNC(=O)C1(N2CCCNC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027312417 561850899 /nfs/dbraw/zinc/85/08/99/561850899.db2.gz QIRWFRRKYTYIRX-RUZDIDTESA-N 1 0 679.649 5.269 1 30 KKEFRO CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027321335 561852745 /nfs/dbraw/zinc/85/27/45/561852745.db2.gz JQUJZHYUBDGGCA-UHFFFAOYSA-N 1 0 653.730 6.247 1 30 KKEFRO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027324581 561853251 /nfs/dbraw/zinc/85/32/51/561853251.db2.gz YDMAKFAZWUHFEF-UHFFFAOYSA-N 1 0 677.821 7.277 1 30 KKEFRO C=CCn1ncc2c1nc(N1CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC1)nc2NCCC ZINC000027331310 561855017 /nfs/dbraw/zinc/85/50/17/561855017.db2.gz JFSIOZQPRKDSPE-LJAQVGFWSA-N 1 0 551.739 5.332 1 30 KKEFRO CC[N@H+](CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc21)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425298 561858215 /nfs/dbraw/zinc/85/82/15/561858215.db2.gz IGJNWMKEARZYGQ-XMMPIXPASA-N 1 0 604.191 7.680 1 30 KKEFRO C=CC[C@H]1CCCN(CC2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000027550050 561867748 /nfs/dbraw/zinc/86/77/48/561867748.db2.gz BCZOCLLNEUBFJV-XWGOZLBRSA-N 1 0 736.625 9.251 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552190 561868181 /nfs/dbraw/zinc/86/81/81/561868181.db2.gz GWOIWHSKGRWNPH-FFEXHNSESA-N 1 0 696.560 8.448 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553150 561868625 /nfs/dbraw/zinc/86/86/25/561868625.db2.gz MTGCTWAUNJMIJB-ZHIUHAEGSA-N 1 0 682.533 8.201 1 30 KKEFRO CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553157 561868672 /nfs/dbraw/zinc/86/86/72/561868672.db2.gz DIISULLEIDDLEJ-WJZBHWCMSA-N 1 0 740.613 8.463 1 30 KKEFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cc(NC(=N[C@@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OCC ZINC000027617014 561871992 /nfs/dbraw/zinc/87/19/92/561871992.db2.gz JVLDMZOVQJAFSC-YVNBDJDESA-N 1 0 561.630 5.762 1 30 KKEFRO CSCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027893820 561890029 /nfs/dbraw/zinc/89/00/29/561890029.db2.gz KFBANIMWFPGVGW-CZKQFJAESA-N 1 0 716.603 8.149 1 30 KKEFRO CN(C/C(=N\OCC(=N)NO)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894737 561890215 /nfs/dbraw/zinc/89/02/15/561890215.db2.gz SARPBFWIJDNMRR-KFZUGWGMSA-N 1 0 700.495 6.352 1 30 KKEFRO CN(C/C(=N\OCCCn1cnnn1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900661 561890850 /nfs/dbraw/zinc/89/08/50/561890850.db2.gz APJZDXPRSIKPNZ-MSDWPEOPSA-N 1 0 738.548 6.472 1 30 KKEFRO CN(C/C(=N\OCCCn1cnnn1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900658 561890874 /nfs/dbraw/zinc/89/08/74/561890874.db2.gz APJZDXPRSIKPNZ-NDLOOIMASA-N 1 0 738.548 6.472 1 30 KKEFRO C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027904110 561891301 /nfs/dbraw/zinc/89/13/01/561891301.db2.gz SCPYGOGAZGCOKB-FLMHUIBVSA-N 1 0 703.551 9.264 1 30 KKEFRO COCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027979525 561891395 /nfs/dbraw/zinc/89/13/95/561891395.db2.gz OQWSJMKIRIAGDH-FLMHUIBVSA-N 1 0 721.566 8.724 1 30 KKEFRO C=C1CC[C@H](OC(=O)NCC[NH+](C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000027987775 561892540 /nfs/dbraw/zinc/89/25/40/561892540.db2.gz RIZVVOYEVGFFIE-GOAWHRLJSA-N 1 0 510.807 7.937 1 30 KKEFRO CC[C@@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028019090 561897993 /nfs/dbraw/zinc/89/79/93/561897993.db2.gz WSCADJXHCWOAEO-IFMCOSRBSA-N 1 0 696.752 8.065 1 30 KKEFRO CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020524 561898402 /nfs/dbraw/zinc/89/84/02/561898402.db2.gz VIENJCFWEDWDHW-RMRIFHTGSA-N 1 0 696.752 8.065 1 30 KKEFRO CC[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028113837 561903498 /nfs/dbraw/zinc/90/34/98/561903498.db2.gz ZYMWGIPJDJBLDR-UHFFFAOYSA-N 1 0 507.465 6.707 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028120437 561904324 /nfs/dbraw/zinc/90/43/24/561904324.db2.gz QWQZKRUEXGQYOZ-DHZHZOJOSA-N 1 0 590.511 7.191 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121903 561904542 /nfs/dbraw/zinc/90/45/42/561904542.db2.gz UASPTJWQFPYJIQ-DHZHZOJOSA-N 1 0 542.039 6.751 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(NCNc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028126673 561905055 /nfs/dbraw/zinc/90/50/55/561905055.db2.gz ZVJKJOPDVJJONM-JXMROGBWSA-N 1 0 556.070 6.050 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+](C)CCOC ZINC000028126862 561905103 /nfs/dbraw/zinc/90/51/03/561905103.db2.gz LPYSKYXLEUHMAA-DHZHZOJOSA-N 1 0 600.119 6.554 1 30 KKEFRO 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 561907712 /nfs/dbraw/zinc/90/77/12/561907712.db2.gz BNHPIVFPOYQMFP-CJKBXJJPSA-N 1 0 669.819 5.917 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1O ZINC000028255516 561911342 /nfs/dbraw/zinc/91/13/42/561911342.db2.gz CXHMMGVLAQPILD-UHFFFAOYSA-N 1 0 577.611 6.076 1 30 KKEFRO N=C(Nc1ccc(Cl)cc1)Nc1nc(Nc2ccc(O)c(C[NH+]3CCCC3)c2)cc(C(F)(F)F)n1 ZINC000028254968 561911394 /nfs/dbraw/zinc/91/13/94/561911394.db2.gz NZXUADFOUUGZIG-UHFFFAOYSA-N 1 0 505.932 5.252 1 30 KKEFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Cl)c(Cl)c4)n3)ccc2O)CC1 ZINC000028259865 561912010 /nfs/dbraw/zinc/91/20/10/561912010.db2.gz GHPOQQBBSIKSCU-UHFFFAOYSA-N 1 0 569.419 5.057 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028335027 561913186 /nfs/dbraw/zinc/91/31/86/561913186.db2.gz FVSFZNKZAWLBHE-UHFFFAOYSA-N 1 0 530.734 5.334 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=NC#N)Nc2ccc(C(C)(C)C)cc2)CC1 ZINC000028379930 561919985 /nfs/dbraw/zinc/91/99/85/561919985.db2.gz RXMVFVWZKJFTAU-UHFFFAOYSA-N 1 0 584.769 5.071 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+]2CCC(O)CC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649884 561945666 /nfs/dbraw/zinc/94/56/66/561945666.db2.gz COMWFMDCRQAMIR-TWLCBMPQSA-N 1 0 511.041 5.152 1 30 KKEFRO CC(C)[N@H+](CCO)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650003 561945823 /nfs/dbraw/zinc/94/58/23/561945823.db2.gz VQUJRUKZZADPHY-VBANMALSSA-N 1 0 530.500 5.307 1 30 KKEFRO C[C@@H]1CC[C@@H](CO)[N@@H+]1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650027 561945837 /nfs/dbraw/zinc/94/58/37/561945837.db2.gz WINUHWGZINJIJQ-PXHRWJBOSA-N 1 0 542.511 5.450 1 30 KKEFRO CC(=O)Nc1nc([C@H](CC[NH+]2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702717 561947209 /nfs/dbraw/zinc/94/72/09/561947209.db2.gz UVMPPZPPJNYDBK-DEOSSOPVSA-N 1 0 630.630 6.948 1 30 KKEFRO COc1cccc(N2C(=O)N(c3ccccc3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704558 561948669 /nfs/dbraw/zinc/94/86/69/561948669.db2.gz XGGSCKJYWMBQGO-UHFFFAOYSA-N 1 0 542.639 6.242 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3cccs3)s2)c1 ZINC000028764523 561959203 /nfs/dbraw/zinc/95/92/03/561959203.db2.gz IZSUDYXIKUSTIK-VQHVLOKHSA-N 1 0 556.819 6.604 1 30 KKEFRO Cc1c(C[N@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(C#N)cc2)n1C ZINC000028897767 561979375 /nfs/dbraw/zinc/97/93/75/561979375.db2.gz MPHCOQSUJSBYCJ-UHFFFAOYSA-N 1 0 604.101 5.637 1 30 KKEFRO C=CC[C@@H](CC[NH+]1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029040063 561990399 /nfs/dbraw/zinc/99/03/99/561990399.db2.gz JZRTZHMQEZPWIC-QFIPXVFZSA-N 1 0 536.560 6.983 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](C)CC4)ccc32)c(Cl)cc1Cl ZINC000029124053 561996947 /nfs/dbraw/zinc/99/69/47/561996947.db2.gz CIZNOHJXGBTGFL-UHFFFAOYSA-N 1 0 500.430 5.182 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(NCCC[NH+]4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000029123923 561996953 /nfs/dbraw/zinc/99/69/53/561996953.db2.gz PUEYQRUPNCJAHW-UHFFFAOYSA-N 1 0 529.472 5.223 1 30 KKEFRO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCc2cccs2)cc1 ZINC000029130195 562002437 /nfs/dbraw/zinc/00/24/37/562002437.db2.gz JEDRXQCLZUSTOS-UHFFFAOYSA-N 1 0 507.059 5.957 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223940 562007707 /nfs/dbraw/zinc/00/77/07/562007707.db2.gz RNLBAKIMAUIWHO-POVBJISLSA-N 1 0 597.587 6.237 1 30 KKEFRO CO/N=C(\COCc1ccccc1C)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227900 562008732 /nfs/dbraw/zinc/00/87/32/562008732.db2.gz KQCFRFDAVCJEBK-DSXGXUKZSA-N 1 0 555.546 6.978 1 30 KKEFRO CO/N=C(\COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228165 562008765 /nfs/dbraw/zinc/00/87/65/562008765.db2.gz VWIZWUYPLTWPCC-SIOVRBQWSA-N 1 0 706.511 8.739 1 30 KKEFRO CO/N=C(\[C@H](C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228605 562008890 /nfs/dbraw/zinc/00/88/90/562008890.db2.gz FCZQNQFTVGLASI-DYNXSSADSA-N 1 0 691.540 9.096 1 30 KKEFRO CO/N=C(\CNC(=O)c1ccccc1OC)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230194 562009082 /nfs/dbraw/zinc/00/90/82/562009082.db2.gz GADWPSQEDQHSLH-UEFPLHAKSA-N 1 0 584.544 5.892 1 30 KKEFRO CO/N=C(\CNC(=O)c1ccccc1OC)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230200 562009087 /nfs/dbraw/zinc/00/90/87/562009087.db2.gz GADWPSQEDQHSLH-RUFHTUCISA-N 1 0 584.544 5.892 1 30 KKEFRO CO/N=C(\CN(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240899 562010012 /nfs/dbraw/zinc/01/00/12/562010012.db2.gz POAWUKKCNDHCML-DLQAREQWSA-N 1 0 690.556 8.623 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH2+]CC2)c1 ZINC000034109485 562038278 /nfs/dbraw/zinc/03/82/78/562038278.db2.gz PFWFUDCVIXPZQE-UHFFFAOYSA-N 1 0 505.449 5.608 1 30 KKEFRO CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000034801614 562041208 /nfs/dbraw/zinc/04/12/08/562041208.db2.gz YQABTBCDLGEHRS-NDEPHWFRSA-N 1 0 538.714 5.047 1 30 KKEFRO CCCCCCCCc1csc(N2CCc3ccc(NC(=NC#N)Nc4ccc(CC[NH2+]C[C@H](O)c5cccnc5)cc4)cc32)n1 ZINC000034801628 562041382 /nfs/dbraw/zinc/04/13/82/562041382.db2.gz ZWIMCEIAKQTCIU-UMSFTDKQSA-N 1 0 636.870 7.171 1 30 KKEFRO C[C@@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1 ZINC000034804209 562042932 /nfs/dbraw/zinc/04/29/32/562042932.db2.gz LLLAHIJDQPQIHR-HRFSGMKKSA-N 1 0 581.576 6.864 1 30 KKEFRO C[C@@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12 ZINC000034804236 562043053 /nfs/dbraw/zinc/04/30/53/562043053.db2.gz PYXASHMZLWIZKY-DDQPALIESA-N 1 0 604.610 7.960 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 ZINC000036184719 562050244 /nfs/dbraw/zinc/05/02/44/562050244.db2.gz RWRKPZJCRICMSC-DEOSSOPVSA-N 1 0 520.718 5.986 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1ccc(F)c(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000036323969 562055399 /nfs/dbraw/zinc/05/53/99/562055399.db2.gz GEZMPNGCDQGWGD-RUZDIDTESA-N 1 0 577.560 6.353 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN5CC[NH+](C)CC5)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858226 562061813 /nfs/dbraw/zinc/06/18/13/562061813.db2.gz BQGPIRQVPRBUNB-UHFFFAOYSA-N 1 0 601.538 5.759 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ncccc4C[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000037858293 562061872 /nfs/dbraw/zinc/06/18/72/562061872.db2.gz JRPGSCUIYZXWDT-UHFFFAOYSA-N 1 0 532.431 6.030 1 30 KKEFRO CC1=C(CCCCCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858548 562062019 /nfs/dbraw/zinc/06/20/19/562062019.db2.gz AJTJWBNJZLMSBB-UHFFFAOYSA-N 1 0 736.954 6.309 1 30 KKEFRO CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@H+](Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858959 562062142 /nfs/dbraw/zinc/06/21/42/562062142.db2.gz XYVGXDQZIPFLPB-RPLLCQBOSA-N 1 0 505.405 5.302 1 30 KKEFRO CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccccc2)COC1 ZINC000038156459 562068259 /nfs/dbraw/zinc/06/82/59/562068259.db2.gz JYZJMKYHYFHVRC-UHFFFAOYSA-N 1 0 518.803 7.592 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCCCC[n+]2ccsc2)O1 ZINC000038157338 562068659 /nfs/dbraw/zinc/06/86/59/562068659.db2.gz MUXBEKADRMISDN-AJQTZOPKSA-N 1 0 538.903 9.396 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157320 562068671 /nfs/dbraw/zinc/06/86/71/562068671.db2.gz KJZDYLVVJCYDBH-XLJNKUFUSA-N 1 0 545.829 8.146 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157403 562068869 /nfs/dbraw/zinc/06/88/69/562068869.db2.gz LSFGHEBAGKMABJ-VEEOACQBSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(C(C)=O)c2ccc[n+](CC)c2)C1 ZINC000038157381 562068893 /nfs/dbraw/zinc/06/88/93/562068893.db2.gz XYUPKPQDTCLBDN-VEEOACQBSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1 ZINC000038157391 562068898 /nfs/dbraw/zinc/06/88/98/562068898.db2.gz IPFURQWPOCJMMK-BVRKHOPBSA-N 1 0 547.801 6.899 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1 ZINC000038157413 562069004 /nfs/dbraw/zinc/06/90/04/562069004.db2.gz QHGXNFJAMNNEHE-BHYZAODMSA-N 1 0 591.854 7.992 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157501 562069158 /nfs/dbraw/zinc/06/91/58/562069158.db2.gz VJCKXAHVCJLOKM-WEZIJMHWSA-N 1 0 559.856 8.536 1 30 KKEFRO N#CCc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157856 562069618 /nfs/dbraw/zinc/06/96/18/562069618.db2.gz URFPTQNJPKJMRA-UHFFFAOYSA-N 1 0 544.596 7.762 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](Cc3ccccc3)CC4)cc2)c1 ZINC000038157832 562069629 /nfs/dbraw/zinc/06/96/29/562069629.db2.gz NHYLZUCRHZRFCY-UMSFTDKQSA-N 1 0 580.629 8.232 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038158897 562070220 /nfs/dbraw/zinc/07/02/20/562070220.db2.gz RNTBZBGQZUWBRS-JSOSNVBQSA-O 1 0 590.826 6.844 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038158894 562070237 /nfs/dbraw/zinc/07/02/37/562070237.db2.gz RNTBZBGQZUWBRS-IOWSJCHKSA-O 1 0 590.826 6.844 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)ccc1OC ZINC000038159120 562070270 /nfs/dbraw/zinc/07/02/70/562070270.db2.gz FGSHGOVOGLSBDD-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC ZINC000038159115 562070280 /nfs/dbraw/zinc/07/02/80/562070280.db2.gz NJIQHHFEESASQI-UHFFFAOYSA-O 1 0 565.844 8.411 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159118 562070309 /nfs/dbraw/zinc/07/03/09/562070309.db2.gz VAISKUJJCDAWMH-UHFFFAOYSA-O 1 0 549.845 9.044 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159110 562070319 /nfs/dbraw/zinc/07/03/19/562070319.db2.gz QDEFKPQRCPORRP-UHFFFAOYSA-O 1 0 579.871 9.270 1 30 KKEFRO CCCCCCCCCCCCCCOc1cccc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)c1 ZINC000038159113 562070326 /nfs/dbraw/zinc/07/03/26/562070326.db2.gz GQBFZNPALFILBC-UHFFFAOYSA-O 1 0 521.791 8.725 1 30 KKEFRO COc1cc2c(cc1OCCC[N@H+](C)CCO)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000039715813 562073015 /nfs/dbraw/zinc/07/30/15/562073015.db2.gz QEMHSTOIAUCOQF-UHFFFAOYSA-N 1 0 553.088 5.090 1 30 in-vitro KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+]4CC[C@@H](O)C4)c(OC)cc32)cc1Cl ZINC000042803304 562088086 /nfs/dbraw/zinc/08/80/86/562088086.db2.gz KUCZEJMQMXTIAA-HSZRJFAPSA-N 1 0 607.180 6.332 1 30 KKEFRO N#Cc1cnc2c(Cl)cc(NCc3cn(C4CC[NH+](C5CCC5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000042803575 562088232 /nfs/dbraw/zinc/08/82/32/562088232.db2.gz YGHNIYXOYMJYDH-UHFFFAOYSA-N 1 0 565.484 6.689 1 30 KKEFRO CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1ccccc1 ZINC000085596484 560063464 /nfs/dbraw/zinc/06/34/64/560063464.db2.gz NJCOOKHVNGYBJN-CCEZHUSRSA-N 1 0 500.639 5.876 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H](C[NH2+]Cc4ccccc4)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592352 560065853 /nfs/dbraw/zinc/06/58/53/560065853.db2.gz VQIKPCUEXBMXDQ-FAPGNOQXSA-N 1 0 533.762 6.354 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H](CNC(=[NH2+])NC4CCCCC4)CC34CCCC4)s2)s1 ZINC000085592348 560065857 /nfs/dbraw/zinc/06/58/57/560065857.db2.gz AIGRQRICVYFSLL-QPPBQGQZSA-N 1 0 521.796 7.454 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)CC#C[C@@]1(CC[C@H](CC[C@@H]3C[C@H]4CCC(=O)C[C@H]4[NH2+]C34CCCCC4)C[C@H]1O)C(=O)CC2 ZINC000085631224 560068095 /nfs/dbraw/zinc/06/80/95/560068095.db2.gz QYRLUHUNLFXCCJ-RJXVGPCWSA-N 1 0 561.763 5.440 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1c[nH+]c(N)cc1CCc1ccccc1 ZINC000085630645 560068201 /nfs/dbraw/zinc/06/82/01/560068201.db2.gz RXZBALNNYNOSGA-FOCLMDBBSA-N 1 0 544.692 5.976 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)C ZINC000085625020 560069470 /nfs/dbraw/zinc/06/94/70/560069470.db2.gz ONKLDLJROKIGGJ-IXKIWJCZSA-N 1 0 579.826 6.531 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)NC1=[NH+]CC=C1 ZINC000085510201 560074044 /nfs/dbraw/zinc/07/40/44/560074044.db2.gz IEXYBKXHDPFGFH-NUGZGNNRSA-N 1 0 588.773 5.511 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])c1ccc2ccccc2c1 ZINC000085510232 560074047 /nfs/dbraw/zinc/07/40/47/560074047.db2.gz OXEOVTYHSVBFFT-QKMWUANXSA-N 1 0 516.710 6.333 1 30 biogenic,in-vitro KKEFRO CCCC[C@H](O)CCC[C@@H]1c2cc3ccccc3cc2C=C[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510142 560074083 /nfs/dbraw/zinc/07/40/83/560074083.db2.gz ZVCBFLSSZICXGQ-AEVMTYQFSA-N 1 0 556.731 5.557 1 30 biogenic,in-vitro KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH+]2CCCC2)c(F)c1 ZINC000043132862 562646342 /nfs/dbraw/zinc/64/63/42/562646342.db2.gz MCIKCKGVVBUURA-UHFFFAOYSA-N 1 0 545.033 7.035 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000043206341 562647051 /nfs/dbraw/zinc/64/70/51/562647051.db2.gz IMPVMIVUIIFSCA-ZQAZVOLISA-N 1 0 612.737 5.404 1 30 KKEFRO CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)c3ccc4[nH]ccc4c3)CC2)cc1 ZINC000043327993 562647862 /nfs/dbraw/zinc/64/78/62/562647862.db2.gz HWSJXSWOBXOCHT-PMERELPUSA-N 1 0 583.799 5.374 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043620457 562650258 /nfs/dbraw/zinc/65/02/58/562650258.db2.gz UQUGTJRIPXJMFZ-YYQFEISMSA-N 1 0 580.854 6.922 1 30 KKEFRO CCCCCCCCCCCCCC[C@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043693044 562650778 /nfs/dbraw/zinc/65/07/78/562650778.db2.gz VHRSFPWNIWUNTP-YTTGMZPUSA-N 1 0 518.830 7.944 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 ZINC000044018141 562651495 /nfs/dbraw/zinc/65/14/95/562651495.db2.gz IKPQMICFOOPDAA-QHCPKHFHSA-N 1 0 506.691 5.683 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1 ZINC000044351738 562654803 /nfs/dbraw/zinc/65/48/03/562654803.db2.gz VURXMUNOWCBINZ-ISKFKSNPSA-N 1 0 596.688 5.128 1 30 KKEFRO CCCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCC[NH+](C)C)c(OC)cc32)cc1Cl ZINC000044362069 562655808 /nfs/dbraw/zinc/65/58/08/562655808.db2.gz HZCOXNYPZDXKMY-UHFFFAOYSA-N 1 0 578.186 7.250 1 30 KKEFRO CN(C)C(=O)O[C@@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044404239 562656439 /nfs/dbraw/zinc/65/64/39/562656439.db2.gz YEIAMNOHYKXSFB-FPOVZHCZSA-N 1 0 566.058 5.587 1 30 KKEFRO COc1cccc(C2CC[NH+](CCN3CCC(NC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c1 ZINC000045190838 562658528 /nfs/dbraw/zinc/65/85/28/562658528.db2.gz HEXGGQVOVKDSBN-UHFFFAOYSA-N 1 0 522.693 5.308 1 30 KKEFRO N#Cc1ccc2c(c1)C[N@H+](CCC1CCC(NC(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)CC1)CC2 ZINC000045195450 562658878 /nfs/dbraw/zinc/65/88/78/562658878.db2.gz FIEANTKFKJXCEJ-UHFFFAOYSA-N 1 0 510.560 5.675 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC=C[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339203 562661529 /nfs/dbraw/zinc/66/15/29/562661529.db2.gz QVYPWFFWLVUYKN-FCHUYYIVSA-N 1 0 515.473 6.241 1 30 KKEFRO CC[NH+](CC)CC/C=C/c1ccc2c(c1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000045484152 562662637 /nfs/dbraw/zinc/66/26/37/562662637.db2.gz WSLGMJCREGOFAH-SOFGYWHQSA-N 1 0 517.102 7.133 1 30 KKEFRO CCC[N@H+](CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)[C@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000045498781 562662828 /nfs/dbraw/zinc/66/28/28/562662828.db2.gz VZFYQAAXSLVYIL-UMSFTDKQSA-N 1 0 514.717 7.635 1 30 in-vitro KKEFRO CCCCCCCOc1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCC[NH2+]CC4)c(Cl)c3=O)cc2)cc1 ZINC000048307361 562662994 /nfs/dbraw/zinc/66/29/94/562662994.db2.gz ZDGYYBGOMMNKRT-UHFFFAOYSA-N 1 0 567.134 5.738 1 30 KKEFRO N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604952 562665105 /nfs/dbraw/zinc/66/51/05/562665105.db2.gz JVHITIMLGAKDTF-BFDXNPDZSA-N 1 0 713.879 5.300 1 30 KKEFRO CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCNC(N)=O)cc23)[C@@H](CC)C1 ZINC000049605226 562665605 /nfs/dbraw/zinc/66/56/05/562665605.db2.gz CATXAYDWJYCQAD-IZZNHLLZSA-N 1 0 510.767 6.703 1 30 KKEFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1 ZINC000049615014 562666614 /nfs/dbraw/zinc/66/66/14/562666614.db2.gz VBJUCOJBBOEXIG-VFMGFIPGSA-N 1 0 680.837 6.124 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCC3CC[NH+](CCN4CCC(c5ccc6c(c5OCC(N)=O)CCCC6)CC4)CC3)cc2)cc1 ZINC000049626997 562667481 /nfs/dbraw/zinc/66/74/81/562667481.db2.gz YJCFYLHBZJFLGR-UHFFFAOYSA-N 1 0 633.837 5.290 1 30 KKEFRO CCCCCCCCS(=O)(=O)NCCCC1CC[NH+](CCCCCNC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000049722577 562672252 /nfs/dbraw/zinc/67/22/52/562672252.db2.gz YENRBNZRDDVVIP-JQIJEIRASA-N 1 0 602.713 7.906 1 30 KKEFRO C=CCCC[NH2+]C[C@@H](NCCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1 ZINC000049745373 562673862 /nfs/dbraw/zinc/67/38/62/562673862.db2.gz OKCSRASCLIHSMK-HSZRJFAPSA-N 1 0 562.350 5.742 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000049745697 562673988 /nfs/dbraw/zinc/67/39/88/562673988.db2.gz CVHFRZGHFAJTMH-VZUCSPMQSA-N 1 0 570.558 6.353 1 30 KKEFRO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2CCCC2)CC1 ZINC000049781139 562682679 /nfs/dbraw/zinc/68/26/79/562682679.db2.gz XQQTVKVOXZGWRV-QRQIAZFYSA-N 1 0 591.672 5.067 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(C[NH+](C)C)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000049802197 562685551 /nfs/dbraw/zinc/68/55/51/562685551.db2.gz VWCDZGNJJXNGRD-CMDGGOBGSA-N 1 0 534.447 6.801 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](CCO)CC4)c(OC)cc32)cc1Cl ZINC000049844746 562688595 /nfs/dbraw/zinc/68/85/95/562688595.db2.gz JKWJAZZKYLYSRL-UHFFFAOYSA-N 1 0 650.249 5.875 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCOC[C@@H]2C(F)(F)F)C1 ZINC000049878763 562690758 /nfs/dbraw/zinc/69/07/58/562690758.db2.gz WMVMUQCYXDEMDE-JKBKZWBZSA-N 1 0 548.490 6.092 1 30 KKEFRO N#Cc1cnc2c(Br)cc(NCc3cn(CC[C@H]4CCC[NH2+]4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881742 562691106 /nfs/dbraw/zinc/69/11/06/562691106.db2.gz FIMFYDKNWOUFLC-MRXNPFEDSA-N 1 0 569.870 5.751 1 30 KKEFRO CCC(=O)C1CC[NH+](CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1 ZINC000049898412 562692547 /nfs/dbraw/zinc/69/25/47/562692547.db2.gz RGVPDTLBGPEHJN-UHFFFAOYSA-N 1 0 661.272 7.957 1 30 KKEFRO O=C(CCCCCCCCCCS)Nc1ccc(CCC[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000049952394 562695797 /nfs/dbraw/zinc/69/57/97/562695797.db2.gz KAEBWRHYUAKLED-UHFFFAOYSA-N 1 0 665.935 8.700 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+][C@H](C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053229149 562696665 /nfs/dbraw/zinc/69/66/65/562696665.db2.gz SCVMLTPOIKZIRV-OAQYLSRUSA-N 1 0 531.582 5.107 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(Br)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053230505 562696714 /nfs/dbraw/zinc/69/67/14/562696714.db2.gz ASURRQIJEAPFRY-UVMMSNCQSA-N 1 0 624.620 5.575 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5nccnc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053276568 562697143 /nfs/dbraw/zinc/69/71/43/562697143.db2.gz DRJNNFSFLKDJCA-UHFFFAOYSA-N 1 0 558.608 5.142 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(Cl)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298859 562697553 /nfs/dbraw/zinc/69/75/53/562697553.db2.gz BFDKKSSXNZRHDX-UVMMSNCQSA-N 1 0 579.185 5.038 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058582274 562699905 /nfs/dbraw/zinc/69/99/05/562699905.db2.gz GHATZJIMAAYKNO-AREMUKBSSA-N 1 0 550.481 5.776 1 30 KKEFRO C=C(C[N@H+]1CC[C@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583889 562700193 /nfs/dbraw/zinc/70/01/93/562700193.db2.gz SUTWITAROAZMMF-LXLYTFERSA-N 1 0 627.729 5.389 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC([NH3+])(CO)CO)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 ZINC000058598782 562700749 /nfs/dbraw/zinc/70/07/49/562700749.db2.gz DBIZSFODFSERLV-SFXWWZSOSA-N 1 0 557.816 5.438 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CCC[C@H]2CO)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064274638 562704722 /nfs/dbraw/zinc/70/47/22/562704722.db2.gz ZITAAGHESDRMMV-YZIKFRCASA-N 1 0 511.041 5.152 1 30 KKEFRO 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)CC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064513263 562706401 /nfs/dbraw/zinc/70/64/01/562706401.db2.gz ZPRFSURJVLYREH-AWTOMRQRSA-N 1 0 555.800 6.401 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+](C)Cc1ccc(F)cc1 ZINC000064564623 562708575 /nfs/dbraw/zinc/70/85/75/562708575.db2.gz KEPKJFBNFMUYMW-SNAWJCMRSA-N 1 0 562.020 6.807 1 30 KKEFRO O=C(C=Cc1ccc(F)c(Br)c1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064585949 562708777 /nfs/dbraw/zinc/70/87/77/562708777.db2.gz JDLMQORQAAGOEY-WQLSENKSSA-N 1 0 538.505 7.478 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc(CCC[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066073664 562709497 /nfs/dbraw/zinc/70/94/97/562709497.db2.gz SBFDWIONMIDBTI-UHFFFAOYSA-N 1 0 504.556 6.449 1 30 KKEFRO Cc1ccc(S(=O)(=O)n2c3ccccc3c(C#CCO[C@@H]3CC[C@H]([NH3+])[C@H](C)O3)c2-c2ccccc2)cc1 ZINC000066102175 562711423 /nfs/dbraw/zinc/71/14/23/562711423.db2.gz PCJVWERVYCUPFJ-NVLPUFGLSA-N 1 0 514.647 5.074 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccccn2)=[NH+][C@@H]1c1cccc(C(F)(F)F)c1 ZINC000066167157 562714258 /nfs/dbraw/zinc/71/42/58/562714258.db2.gz KQAHHQFOZFPJHV-RUZDIDTESA-N 1 0 508.544 5.293 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[NH3+])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 ZINC000071296048 562717413 /nfs/dbraw/zinc/71/74/13/562717413.db2.gz WTARTFWFGOEZNK-VVFOMJQBSA-N 1 0 514.795 5.052 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000072105374 562720796 /nfs/dbraw/zinc/72/07/96/562720796.db2.gz BGVSXQRIQIGLLH-UHFFFAOYSA-N 1 0 623.885 6.062 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000072105356 562720833 /nfs/dbraw/zinc/72/08/33/562720833.db2.gz NIUAFOPQQJGMOD-UHFFFAOYSA-N 1 0 629.933 6.206 1 30 KKEFRO CCCCCCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 ZINC000072106555 562721027 /nfs/dbraw/zinc/72/10/27/562721027.db2.gz QBHMRIVDXJFGEO-UHFFFAOYSA-N 1 0 625.576 12.288 1 30 KKEFRO COc1ccc2c(c1)nc1occ(Cl)c1c2Nc1ccc(/C(C)=N/OCCCC[NH+]2CCOCC2)cc1 ZINC000072109997 562721700 /nfs/dbraw/zinc/72/17/00/562721700.db2.gz JQLWEBDKDWOZCO-BIZUNTBRSA-N 1 0 523.033 6.240 1 30 KKEFRO CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 ZINC000072113104 562722260 /nfs/dbraw/zinc/72/22/60/562722260.db2.gz DFWKZBDVXACSFA-UHFFFAOYSA-N 1 0 569.468 10.728 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[NH2+]CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000072128714 562726237 /nfs/dbraw/zinc/72/62/37/562726237.db2.gz SGFJGMGDKZRDPT-DEOSSOPVSA-N 1 0 648.323 5.648 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c(Cl)cncc4Cl)CC3)CC2)cc1 ZINC000072149441 562730064 /nfs/dbraw/zinc/73/00/64/562730064.db2.gz LZYUTLDSGNNFPU-UHFFFAOYSA-N 1 0 731.675 7.983 1 30 KKEFRO CN(CC[N@H+](C)C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181653 562732749 /nfs/dbraw/zinc/73/27/49/562732749.db2.gz QJRHZIXUAZTIGD-VXKWHMMOSA-N 1 0 702.540 7.489 1 30 KKEFRO C[NH2+]CCN(C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181773 562732782 /nfs/dbraw/zinc/73/27/82/562732782.db2.gz WXDAOZFUGCCMAH-OYRHEFFESA-N 1 0 688.513 7.147 1 30 KKEFRO CC(C)(C)OC(=O)n1cc(CCC(=O)Nc2cc(C(=O)N[C@H](C#N)CCCC[NH3+])ccc2OCc2ccncc2)c2ccccc21 ZINC000073139417 562733475 /nfs/dbraw/zinc/73/34/75/562733475.db2.gz HVHAHUNFHGIMED-MHZLTWQESA-N 1 0 624.742 5.721 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073169012 562734763 /nfs/dbraw/zinc/73/47/63/562734763.db2.gz OZYGMIKNDZUXKE-DLLFKZJKSA-N 1 0 553.784 7.561 1 30 KKEFRO O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H]([NH2+]C2CCC(c3c[nH]c4ccccc43)CC2)C(=O)NO)CC1 ZINC000073169949 562734868 /nfs/dbraw/zinc/73/48/68/562734868.db2.gz MROSHPQAEZHUGL-VLXLEUBSSA-N 1 0 554.613 5.027 1 30 KKEFRO COc1cc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CC[NH2+]CC3)cc2)ccn1 ZINC000073224638 562736704 /nfs/dbraw/zinc/73/67/04/562736704.db2.gz YLRPKLKBKJDOGT-UHFFFAOYSA-N 1 0 569.665 6.145 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccc(C#N)cc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073224781 562736714 /nfs/dbraw/zinc/73/67/14/562736714.db2.gz ZTKGVNVXGQXYOD-UHFFFAOYSA-N 1 0 563.661 6.614 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccccc4F)cc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073239746 562736805 /nfs/dbraw/zinc/73/68/05/562736805.db2.gz JVXNVVMUOMDIGV-UHFFFAOYSA-N 1 0 556.641 6.881 1 30 KKEFRO CCCCCCCC(=O)OC[n+]1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)cc1 ZINC000073296779 562737742 /nfs/dbraw/zinc/73/77/42/562737742.db2.gz DTGHGRMVLKUAAY-UHFFFAOYSA-O 1 0 571.739 5.519 1 30 KKEFRO O=[N+]([O-])c1ncn(CCC[NH+](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082139846 562739209 /nfs/dbraw/zinc/73/92/09/562739209.db2.gz BYINSRITOFNWJS-UHFFFAOYSA-N 1 0 623.398 7.354 1 30 KKEFRO C=CCCOc1ccccc1[C@H](NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)c3c(cccc3OCC=C)CN2C1 ZINC000082153228 562740144 /nfs/dbraw/zinc/74/01/44/562740144.db2.gz APQNUDLGDPTPLT-VASYMWTCSA-N 1 0 702.804 6.136 1 30 KKEFRO N#CCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC[NH+]3CCCC3)c(c2)C1 ZINC000082157131 562740876 /nfs/dbraw/zinc/74/08/76/562740876.db2.gz AKCFVJMKEAGVQZ-OWOJBTEDSA-N 1 0 510.642 5.026 1 30 KKEFRO CC1=C(CCCCCCCCCC[P+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc2C1=O ZINC000084617961 562745007 /nfs/dbraw/zinc/74/50/07/562745007.db2.gz XVIGUDIVAZTWHC-UHFFFAOYSA-N 1 0 615.818 11.511 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3=NO[C@@H](c4ccccc4-c4cncnc4)N3c3ccc(N4CC[NH2+]CC4)cc3)o2)c1 ZINC000084653924 562747028 /nfs/dbraw/zinc/74/70/28/562747028.db2.gz GFOXUTMJYHNVNY-XIFFEERXSA-N 1 0 553.626 5.582 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)C[NH+](CC)CC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732104 562751793 /nfs/dbraw/zinc/75/17/93/562751793.db2.gz FHIBNRLAYRBCMZ-OLRHSRETSA-N 1 0 619.894 5.563 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CC[NH2+]CC3)n2)C[C@H]1C ZINC000084757441 562752434 /nfs/dbraw/zinc/75/24/34/562752434.db2.gz DLCKQZFWXOFKGG-NSYGIPOTSA-N 1 0 693.615 7.546 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541435 562756121 /nfs/dbraw/zinc/75/61/21/562756121.db2.gz QZJRHSQLPCOJGA-AZEYWRTOSA-N 1 0 741.601 6.715 1 30 KKEFRO CON=C1C2[C@H](c3cccc(Br)c3)N[C@H](c3cccc(Br)c3)C1[C@@H](c1cccc(Br)c1)[NH2+][C@H]2c1cccc(Br)c1 ZINC000095544715 562757835 /nfs/dbraw/zinc/75/78/35/562757835.db2.gz RXHMBJSTQOLVTG-IKTFRGFKSA-N 1 0 789.204 9.443 1 30 KKEFRO C=CCN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544906 562757980 /nfs/dbraw/zinc/75/79/80/562757980.db2.gz ZGONSZXAEKVYEX-UHFFFAOYSA-N 1 0 834.452 6.847 1 30 KKEFRO COc1ccc(-c2ccccc2C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(N[C@@H](CC[NH+](C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000095544902 562757991 /nfs/dbraw/zinc/75/79/91/562757991.db2.gz MZFYCZAOGZJWFS-DHUJRADRSA-N 1 0 809.027 7.811 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544904 562757993 /nfs/dbraw/zinc/75/79/93/562757993.db2.gz IFRMMJPUCQKGBK-UHFFFAOYSA-N 1 0 795.397 6.993 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095559725 562762885 /nfs/dbraw/zinc/76/28/85/562762885.db2.gz SBRXFYVCBQHUBV-UHFFFAOYSA-O 1 0 622.911 9.679 1 30 KKEFRO CCCCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095561127 562763268 /nfs/dbraw/zinc/76/32/68/562763268.db2.gz HGLZWZIYDPHFQL-UHFFFAOYSA-O 1 0 538.749 7.338 1 30 KKEFRO N#Cc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCC(C[NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 ZINC000095579530 562771549 /nfs/dbraw/zinc/77/15/49/562771549.db2.gz VNYAKKUPVDUAEG-SANMLTNESA-N 1 0 516.469 5.116 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CC[NH+]3CCCC3)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 562772479 /nfs/dbraw/zinc/77/24/79/562772479.db2.gz FKGYMDZLWQLMKI-GCOHFONBSA-N 1 0 547.868 7.673 1 30 KKEFRO CCCCCCCCCCc1cnc(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1CC[NH+](CC)CC ZINC000095587500 562774318 /nfs/dbraw/zinc/77/43/18/562774318.db2.gz LBKVPVWOYJPTPQ-UHFFFAOYSA-N 1 0 595.873 7.433 1 30 KKEFRO N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095590177 562775222 /nfs/dbraw/zinc/77/52/22/562775222.db2.gz AQCJSBBLYQCNCX-UHFFFAOYSA-N 1 0 629.852 10.636 1 30 KKEFRO 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 562776107 /nfs/dbraw/zinc/77/61/07/562776107.db2.gz PNZOPNLJPCGPST-WVPKBBIPSA-N 1 0 549.708 5.539 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(C3CC3)c2c1 ZINC000095593571 562776257 /nfs/dbraw/zinc/77/62/57/562776257.db2.gz UMYCRRLKKNLFAJ-UHFFFAOYSA-N 1 0 572.635 5.562 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(=[NH+]CC2CC2)N[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000095599123 562777766 /nfs/dbraw/zinc/77/77/66/562777766.db2.gz PVFYELARFSWANU-JOCHJYFZSA-N 1 0 525.493 6.084 3 30 KKEFRO CN(C/C(=N\OCCCS(C)(=O)=O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095606164 562781923 /nfs/dbraw/zinc/78/19/23/562781923.db2.gz VNPVPFKEORALML-CZKQFJAESA-N 1 0 748.601 6.830 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N[C@@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608036 562783313 /nfs/dbraw/zinc/78/33/13/562783313.db2.gz KHVZJHSTPBSVMD-MJVREFRUSA-N 1 0 759.619 8.145 1 30 KKEFRO COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCCC[NH3+])CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095612911 562785923 /nfs/dbraw/zinc/78/59/23/562785923.db2.gz FKXZASURJKOHMN-JGCGQSQUSA-N 1 0 761.967 6.931 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695982 562788540 /nfs/dbraw/zinc/78/85/40/562788540.db2.gz PZWAMLJMRJINKY-HHHXNRCGSA-N 1 0 586.792 7.387 1 30 KKEFRO CC(C)[N@H+](C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000096172268 562791325 /nfs/dbraw/zinc/79/13/25/562791325.db2.gz LGPPNTOFGJQREB-VMPITWQZSA-N 1 0 593.732 6.230 1 30 KKEFRO COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@@H]1CCCC[N@@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272752 562794213 /nfs/dbraw/zinc/79/42/13/562794213.db2.gz NTZRADTYSWXHSG-JAMJFVLISA-N 1 0 598.743 6.485 1 30 KKEFRO C[NH+](C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(C#N)c2n1-c1ccc(F)cc1 ZINC000096282440 562794685 /nfs/dbraw/zinc/79/46/85/562794685.db2.gz CXEJZOYRMBZLTR-UHFFFAOYSA-N 1 0 515.441 6.214 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302145 562796329 /nfs/dbraw/zinc/79/63/29/562796329.db2.gz CGRQZLLZTBOPHS-UUWRZZSWSA-N 1 0 819.450 7.462 1 30 KKEFRO CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000096902557 562797483 /nfs/dbraw/zinc/79/74/83/562797483.db2.gz DIPBYRMTSXMCIM-MOZMXQSSSA-N 1 0 551.816 6.223 1 30 in-man KKEFRO O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1ccn([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 ZINC000096915784 562801125 /nfs/dbraw/zinc/80/11/25/562801125.db2.gz OIMZETADMNVFSE-GPOMZPHUSA-N 1 0 519.624 7.785 1 30 KKEFRO O=C(Cn1c[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc2ccccc2c1 ZINC000096915850 562801130 /nfs/dbraw/zinc/80/11/30/562801130.db2.gz VDEZGCIJDZHIER-KXQOOQHDSA-N 1 0 543.646 8.502 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931380 562803230 /nfs/dbraw/zinc/80/32/30/562803230.db2.gz VVOFUDZBUVHMAQ-WMPKNSHKSA-N 1 0 523.427 6.187 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000096934418 562803815 /nfs/dbraw/zinc/80/38/15/562803815.db2.gz RNAUZRKXTSFRFA-VZCXXUHHSA-N 1 0 588.796 5.602 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1OC ZINC000096934422 562803873 /nfs/dbraw/zinc/80/38/73/562803873.db2.gz PCJBCJOFHVRADO-BFWQTCDMSA-N 1 0 665.831 6.259 1 30 KKEFRO C[N@@H+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934431 562803922 /nfs/dbraw/zinc/80/39/22/562803922.db2.gz KSVXPIOPUNEVMI-OOSMWCOGSA-N 1 0 583.679 5.349 1 30 KKEFRO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1 ZINC000101193545 562809796 /nfs/dbraw/zinc/80/97/96/562809796.db2.gz ZHJLSBUOHPRAQK-ZSRZAKKGSA-N 1 0 564.778 6.733 1 30 KKEFRO Fc1ccc(C2CC[NH+]([C@H]3CC[C@](COCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1 ZINC000102265237 562813084 /nfs/dbraw/zinc/81/30/84/562813084.db2.gz MFUVQFBLROCQDR-YALZGCRRSA-N 1 0 593.627 9.140 1 30 KKEFRO O=C(OC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000102270793 562813109 /nfs/dbraw/zinc/81/31/09/562813109.db2.gz SKAYGFFLRFARDX-OZIXAUCHSA-N 1 0 607.610 8.780 1 30 KKEFRO C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000103198948 562815999 /nfs/dbraw/zinc/81/59/99/562815999.db2.gz KQNUPFADRAPTBY-HHHXNRCGSA-N 1 0 605.761 5.574 1 30 KKEFRO C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000103198950 562816015 /nfs/dbraw/zinc/81/60/15/562816015.db2.gz KQNUPFADRAPTBY-MHZLTWQESA-N 1 0 605.761 5.574 1 30 KKEFRO CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1)=C\C[NH+]1CCCC1 ZINC000103241753 562819616 /nfs/dbraw/zinc/81/96/16/562819616.db2.gz ZGIXQGRXPLBXDX-LOOHZXAWSA-N 1 0 550.765 6.140 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248553 562820094 /nfs/dbraw/zinc/82/00/94/562820094.db2.gz QEHOEIHANFQPNX-URGPHPNLSA-N 1 0 618.818 9.393 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1cc(NC2CC[NH+](Cc3ccncc3)CC2)nc(Nc2ccc(C#N)cc2)n1 ZINC000103252384 562820422 /nfs/dbraw/zinc/82/04/22/562820422.db2.gz GWZHZHFHNKUNKO-UHFFFAOYSA-N 1 0 530.636 5.844 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280110 562823428 /nfs/dbraw/zinc/82/34/28/562823428.db2.gz ZJJAAVQLTPMBHT-MGDFUXISSA-N 1 0 520.711 5.223 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280113 562823447 /nfs/dbraw/zinc/82/34/47/562823447.db2.gz ZJJAAVQLTPMBHT-ZZMHRXRUSA-N 1 0 520.711 5.223 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280103 562823461 /nfs/dbraw/zinc/82/34/61/562823461.db2.gz QKVMDNANTZQTDO-GNTRSOMUSA-N 1 0 500.721 5.213 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103290842 562824119 /nfs/dbraw/zinc/82/41/19/562824119.db2.gz PDZUWGKADYDKIA-WSIVLIKASA-N 1 0 576.819 6.783 1 30 KKEFRO CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(-c4ccc(Cl)cc4)nc4ccccc34)cc2)C1=O ZINC000136313979 562831135 /nfs/dbraw/zinc/83/11/35/562831135.db2.gz KVPWCWKTDVGCOC-QLWXXVCSSA-N 1 0 573.093 5.441 1 30 KKEFRO C[NH+](C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1 ZINC000141656074 562833641 /nfs/dbraw/zinc/83/36/41/562833641.db2.gz HOQOXPZIFORKKX-LADGPHEKSA-N 1 0 514.655 5.055 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2C#N)n1 ZINC000148464950 562841394 /nfs/dbraw/zinc/84/13/94/562841394.db2.gz WHBGIVOLYXJCQK-UHFFFAOYSA-N 1 0 558.536 5.183 1 30 KKEFRO C#Cc1cccc(N[C@@H]2C[C@H](Nc3cccc(-c4cn([C@H](C[NH2+]Cc5cccc(Br)c5)Cc5ccccc5)nn4)c3)[C@@H](O)C[C@@H]2O)c1 ZINC000169293911 562852172 /nfs/dbraw/zinc/85/21/72/562852172.db2.gz MTQZRUPTXKMEGE-MNCAYXDASA-N 1 0 691.674 6.039 1 30 KKEFRO C#Cc1cccc(N[C@@H]2C[C@H](O)[C@@H](Nc3cccc(-c4cn([C@H](C[NH2+]Cc5cccc(Br)c5)Cc5ccccc5)nn4)c3)C[C@@H]2O)c1 ZINC000169293943 562852177 /nfs/dbraw/zinc/85/21/77/562852177.db2.gz RUGFNHQZILQKGD-MNCAYXDASA-N 1 0 691.674 6.039 1 30 KKEFRO COc1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3c4ccccc4cc(C#N)c3OC)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1 ZINC000169305864 562853451 /nfs/dbraw/zinc/85/34/51/562853451.db2.gz YKEYYEFFHXEBRT-HCRJBYBTSA-N 1 0 692.709 7.898 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(O)ccc21 ZINC000169305774 562853457 /nfs/dbraw/zinc/85/34/57/562853457.db2.gz IPBZQWXSDJUPGF-RQWLYIOSSA-N 1 0 648.656 7.587 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)NC(CCCOc1ccccc1)=C1C(=O)[C@H](CC(C)C)N(C(=O)c2ccccc2)C1=O ZINC000169310898 562854986 /nfs/dbraw/zinc/85/49/86/562854986.db2.gz PENMWDGVFZGNIR-OBWLBDPNSA-N 1 0 561.767 5.866 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)NC(CCCOc1ccccc1)=C1C(=O)[C@@H](CC(C)C)N(C(=O)c2ccccc2)C1=O ZINC000169310895 562855001 /nfs/dbraw/zinc/85/50/01/562855001.db2.gz PENMWDGVFZGNIR-YQOBQWFSSA-N 1 0 561.767 5.866 1 30 KKEFRO CC[NH+](CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)cc1 ZINC000169323992 562857229 /nfs/dbraw/zinc/85/72/29/562857229.db2.gz WAUFGNCNZVAMDA-FMFFXOCNSA-N 1 0 550.656 5.942 1 30 KKEFRO CCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331384 562858968 /nfs/dbraw/zinc/85/89/68/562858968.db2.gz MMQSKDAYODRSJK-UHFFFAOYSA-N 1 0 516.774 7.889 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1 ZINC000169335807 562859711 /nfs/dbraw/zinc/85/97/11/562859711.db2.gz IGGRUTYURDGGOQ-MGBGTMOVSA-N 1 0 522.724 8.970 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2ccsc21 ZINC000169336045 562859773 /nfs/dbraw/zinc/85/97/73/562859773.db2.gz FYLWGEHTDAHAPF-HHHXNRCGSA-N 1 0 508.599 9.638 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(Cl)cc2ccc(-c3ccc(Cl)cc3)nc21 ZINC000169337324 562859999 /nfs/dbraw/zinc/85/99/99/562859999.db2.gz UHTSXNQQHPWKCX-PMERELPUSA-N 1 0 529.596 9.485 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Br)cccc2c2cc(C(F)(F)F)ccc21 ZINC000169339406 562860394 /nfs/dbraw/zinc/86/03/94/562860394.db2.gz NWMLNCXEPQWUSB-PMERELPUSA-N 1 0 580.573 10.051 1 30 KKEFRO COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@H]3CCCCCCCCC[C@@]23OC)cc(OC)c1 ZINC000169344464 562861325 /nfs/dbraw/zinc/86/13/25/562861325.db2.gz FHOXRZJXJBGHFO-QRQFCFEOSA-N 1 0 538.729 5.625 1 30 KKEFRO CC(C)Cc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169359066 562864033 /nfs/dbraw/zinc/86/40/33/562864033.db2.gz MRZCGYOVOILRJR-REVLRVEDSA-N 1 0 688.765 9.080 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169371599 562864792 /nfs/dbraw/zinc/86/47/92/562864792.db2.gz IIUPQDHXGGOICJ-DZDMYEBHSA-N 1 0 741.579 8.652 1 30 KKEFRO C=CC[NH+]=C1N[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 ZINC000169704467 562868953 /nfs/dbraw/zinc/86/89/53/562868953.db2.gz WZHVUIANWUATNM-OAQYLSRUSA-N 1 0 511.466 5.860 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704478 562868983 /nfs/dbraw/zinc/86/89/83/562868983.db2.gz VHUHPVKIZSVHCA-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704499 562868993 /nfs/dbraw/zinc/86/89/93/562868993.db2.gz TXCQNPUZVBTRRO-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909720 562872590 /nfs/dbraw/zinc/87/25/90/562872590.db2.gz RHKJNYLBVOXWHB-OMHRILBISA-N 1 0 651.892 5.335 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccc(F)cc2Cl)cc1F ZINC000205422585 562875322 /nfs/dbraw/zinc/87/53/22/562875322.db2.gz BJHZYMVZOMXCQW-HASSKWOGSA-N 1 0 640.156 7.543 1 30 KKEFRO N#C[C@]1(C(=O)c2c[nH]c3ccccc23)[C@H]2CCCN2[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000299825132 562883481 /nfs/dbraw/zinc/88/34/81/562883481.db2.gz WUGOSUDUKWOXIJ-GSJDMWSYSA-N 1 0 704.834 8.417 1 30 KKEFRO Cn1cncc1[C@@](O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1 ZINC000299835523 562886859 /nfs/dbraw/zinc/88/68/59/562886859.db2.gz WHRLSFGQEUBSBY-HKBQPEDESA-N 1 0 590.569 5.186 1 30 KKEFRO CCCCCCCCOC(=O)C1=C(S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)OCCCCCCCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837609 562887553 /nfs/dbraw/zinc/88/75/53/562887553.db2.gz RURZJNWDDDXNGB-HDLSFSEVSA-N 1 0 699.955 6.579 1 30 KKEFRO CCCC[C@H]1C(=O)N(C[C@H]2CC[C@H](O)CC2)CCC12CC[NH+](C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2 ZINC000299848991 562890398 /nfs/dbraw/zinc/89/03/98/562890398.db2.gz RULYZVMITBLBQD-BKHJTQGXSA-N 1 0 591.841 5.237 1 30 KKEFRO CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H]([NH2+][C@@H]2CCc3cc(-c4cccc(C#N)c4)ccc32)C1 ZINC000299860391 562892962 /nfs/dbraw/zinc/89/29/62/562892962.db2.gz JFVDXTVXVHCKNR-PXTZSQHASA-N 1 0 571.687 7.601 1 30 KKEFRO CCCCCCCCCCCCOC(=O)CCCC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1 ZINC000299863860 562893961 /nfs/dbraw/zinc/89/39/61/562893961.db2.gz LSGZPGIITGBWCI-UHFFFAOYSA-N 1 0 770.441 8.499 1 30 KKEFRO COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NCCCCCCNc3ccnc4cc(Cl)ccc43)cc2)cc1 ZINC000299867961 562894966 /nfs/dbraw/zinc/89/49/66/562894966.db2.gz YYLKUWGIRUNDMZ-CAOOACKPSA-N 1 0 572.105 6.960 1 30 KKEFRO CCCCCCN1c2ccccc2SC1C=c1c(=O)c(=c2cc/c(=c3\cc/c(=c4\ccc(=c5c(=O)c(=Cc6sc7ccccc7[n+]6CCCCCC)c5=O)s4)s3)s2)c1=O ZINC000377801664 562895929 /nfs/dbraw/zinc/89/59/29/562895929.db2.gz PCRNIKIBWAXAJO-MVRHPLQJSA-O 1 0 872.217 9.819 1 30 KKEFRO CCn1c(C=c2sc(=CC=C3SC4=C(CCc5ccccc54)N3C)c(=O)n2CC)[o+]c2ccc3ccccc3c21 ZINC000377805973 562895960 /nfs/dbraw/zinc/89/59/60/562895960.db2.gz UDURMMWHSSCAHZ-BIKBQFKTSA-N 1 0 564.756 6.693 1 30 KKEFRO Cn1ccc(=Nc2ccc(NC(=O)c3ccc(C(=O)N=C4C=CC(C(=O)Nc5ccc[n+](C)c5)=CC4)cc3)cc2)c2cc(N)ccc21 ZINC000377848913 562896457 /nfs/dbraw/zinc/89/64/57/562896457.db2.gz CCJSPGKPRWGFBP-UHFFFAOYSA-O 1 0 622.709 5.659 1 30 KKEFRO CCn1cccc2ccc(=[NH+]C([O-])=C3C=CC(=NC(=O)c4ccc(C(=O)Nc5ccc6ccc[n+](CC)c6c5)cc4)C=C3)cc1-2 ZINC000377848847 562896473 /nfs/dbraw/zinc/89/64/73/562896473.db2.gz MABVOHNFOLQUOT-UHFFFAOYSA-O 1 0 594.695 6.403 1 30 KKEFRO C[C@H]1Cc2ccccc2C2(CC[NH+](CC[C@@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1 ZINC000473110519 562898524 /nfs/dbraw/zinc/89/85/24/562898524.db2.gz WMUZVSBPEOTIEE-RBTNQOKQSA-N 1 0 622.625 7.606 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccc5)cc4nc32)cc1 ZINC000473153396 562901985 /nfs/dbraw/zinc/90/19/85/562901985.db2.gz BIPYJSJOBVZGPF-BHVANESWSA-N 1 0 758.924 6.841 1 30 KKEFRO CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000653726446 562909171 /nfs/dbraw/zinc/90/91/71/562909171.db2.gz LLVNOWIAZUYIKY-NXKIGICWSA-N 1 0 567.814 9.576 1 30 KKEFRO CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)OCC[NH+]5CCCCC5)(C3=O)[C@@]14O2 ZINC000653757083 562911006 /nfs/dbraw/zinc/91/10/06/562911006.db2.gz KHHCXRKBPOQXKO-BKZUJEAJSA-N 1 0 741.966 8.214 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(=O)OC)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653760923 562911278 /nfs/dbraw/zinc/91/12/78/562911278.db2.gz MKTQRSWZSBMSBW-HEWUYBSCSA-N 1 0 579.782 5.321 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(C)[C@@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653781846 562912173 /nfs/dbraw/zinc/91/21/73/562912173.db2.gz XVGYQBLNWUEULF-CONSDPRKSA-N 1 0 572.527 5.157 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653783771 562912252 /nfs/dbraw/zinc/91/22/52/562912252.db2.gz NNBMDATTXUDJHG-KKLWWLSJSA-N 1 0 529.664 5.239 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790409 562912570 /nfs/dbraw/zinc/91/25/70/562912570.db2.gz GHJICTINIALBRI-MPQUPPDSSA-N 1 0 555.702 5.657 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(Cc4ccccc4)[C@@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653792977 562912792 /nfs/dbraw/zinc/91/27/92/562912792.db2.gz VPEDJYDXWYLXJH-AARKOHAPSA-N 1 0 648.625 6.728 1 30 KKEFRO Cc1n(CC(=O)c2ccccc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653793819 562912833 /nfs/dbraw/zinc/91/28/33/562912833.db2.gz CTUUDMGFJICPGG-LQFQNGICSA-N 1 0 555.702 5.657 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653793909 562912852 /nfs/dbraw/zinc/91/28/52/562912852.db2.gz KTLXVLOWASWEKM-LQFQNGICSA-N 1 0 634.598 6.419 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCSc3cccc4ccccc43)cc21 ZINC000653845418 562915169 /nfs/dbraw/zinc/91/51/69/562915169.db2.gz UKNJXYAJFUVUPI-UHFFFAOYSA-N 1 0 564.795 7.205 1 30 KKEFRO 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 562917440 /nfs/dbraw/zinc/91/74/40/562917440.db2.gz QOYZUCDHXQGCDG-QCBIVOAOSA-N 1 0 509.654 5.346 1 30 KKEFRO 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 562917800 /nfs/dbraw/zinc/91/78/00/562917800.db2.gz BNBZDXBWGBHPAJ-UGOBFYTOSA-N 1 0 516.045 5.632 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccccc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510167 565134315 /nfs/dbraw/zinc/13/43/15/565134315.db2.gz ZFIUNWXZAKPGGZ-KTQFOIEHSA-N 1 0 614.811 5.914 1 30 biogenic,in-vitro KKEFRO COC[C@H]1CC[C@H](NC(N)=[NH2+])[C@@H]2C#Cc3c(CCC(=O)C=CCCC4CCCC4)cc(OC4CCCC4)c(O)c3[C@@H]1CC[C@@H](C)CC#CC2 ZINC000085624933 565157885 /nfs/dbraw/zinc/15/78/85/565157885.db2.gz KCJLVOWKYYTLLX-TYZICSNNSA-N 1 0 669.951 7.705 1 30 biogenic,in-vitro KKEFRO CC[C@@H](CCO)C(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@@H](C)C[C@H]3[C@H]2[C@@H]1COC)CO ZINC000085624833 565157932 /nfs/dbraw/zinc/15/79/32/565157932.db2.gz QDRCPTADKFQSFN-MDYFIONCSA-N 1 0 689.938 5.669 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)C)CO ZINC000085624970 565158207 /nfs/dbraw/zinc/15/82/07/565158207.db2.gz MAQGSBWVNFTQMB-XEAFOAQASA-N 1 0 609.852 5.894 1 30 biogenic,in-vitro KKEFRO COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CCC[C@H]4CCc5cc(O)c(O)cc5[C@]342)ccc1O ZINC000085626033 565159510 /nfs/dbraw/zinc/15/95/10/565159510.db2.gz OUMYAAJBSZCSMI-KJGPOSFGSA-N 1 0 621.774 5.370 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1)CCc1ccccc1 ZINC000085630582 565163008 /nfs/dbraw/zinc/16/30/08/565163008.db2.gz ILCKLEZFONGYHW-CVWSBYINSA-N 1 0 675.914 8.137 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@@]1(CC[C@@H](CC3([C@H]4C[NH2+][C@@H]5CC(=O)CC[C@@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2 ZINC000085631163 565163414 /nfs/dbraw/zinc/16/34/14/565163414.db2.gz DGHVJCSFBAUGCB-JSYPRCHDSA-N 1 0 605.816 5.221 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771549 571813967 /nfs/dbraw/zinc/81/39/67/571813967.db2.gz BZZQDUJJXJCFBF-AQROTDNISA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO CC[N+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000016958550 717112392 /nfs/dbraw/zinc/11/23/92/717112392.db2.gz JOXLPFKVQUAPFD-DFHVIHKXSA-N 1 0 514.300 6.813 1 30 KKEFRO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000038158725 717125663 /nfs/dbraw/zinc/12/56/63/717125663.db2.gz JQVGPVWFHOXUDA-DEBQYKLFSA-N 1 0 567.838 8.694 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000253674459 717167499 /nfs/dbraw/zinc/16/74/99/717167499.db2.gz UFLVISHTIIZQJD-WNJOBBQPSA-N 1 0 527.773 7.483 1 30 KKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000299805837 717180437 /nfs/dbraw/zinc/18/04/37/717180437.db2.gz OCKRSZGNEYBESZ-VGYZJLDASA-N 1 0 516.831 7.008 1 30 KKEFRO C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)[NH+](C)C)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O ZINC000095909763 291895487 /nfs/dbraw/zinc/89/54/87/291895487.db2.gz WLZHLAWAFOOOBD-SRSSIJJPSA-N 1 0 773.920 6.076 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@H](Cc4cccc(O)c4)NC(=[NH2+])NC4CCCC4)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592332 291898625 /nfs/dbraw/zinc/89/86/25/291898625.db2.gz MGKKYVSQDZXEPH-VABIIVNOSA-N 1 0 659.921 6.938 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)C)[C@H](CCCNC(N)=[NH2+])COC)c1)CO ZINC000085625055 291917858 /nfs/dbraw/zinc/91/78/58/291917858.db2.gz XRRYXJCIAFHHDB-SDKCWYGDSA-N 1 0 573.819 5.770 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629967 291922088 /nfs/dbraw/zinc/92/20/88/291922088.db2.gz BCHAHRQFLUMPLN-VOTSOKGWSA-N 1 0 516.682 5.864 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])c1ccc2ccc(CC=O)cc2c1 ZINC000085510210 291926596 /nfs/dbraw/zinc/92/65/96/291926596.db2.gz JMFFIOJISWHUQJ-BERGEXPLSA-N 1 0 558.747 6.075 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@](CCNC(N)=[NH2+])(Cc3ccccc3)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627444 291933869 /nfs/dbraw/zinc/93/38/69/291933869.db2.gz UUJLQQMIVJSZMT-FXYKUQAYSA-N 1 0 664.888 5.534 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(O[C@H]2CCCC[C@@H]2CCNC(N)=[NH2+])c1)O3 ZINC000085568562 291934565 /nfs/dbraw/zinc/93/45/65/291934565.db2.gz PVIZLOCWTNBTDH-LEHBZRBRSA-N 1 0 699.933 7.830 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(O[C@H]2[C@@H]4CCC[C@H]2C=C[C@H]4CNC(N)=[NH2+])c1)O3 ZINC000085568547 291934576 /nfs/dbraw/zinc/93/45/76/291934576.db2.gz RDYBHWZSPPLCPS-XFJBCQQQSA-N 1 0 723.955 7.852 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@@H]1CCC[C@@](c2ccc(O)c(O)c2)([C@@H]2CC#C[C@H](Cc3ccccc3)[C@H](c3ccc(O)c(OC)c3)CC(=O)C[C@@H]2O)C1 ZINC000085626123 291953046 /nfs/dbraw/zinc/95/30/46/291953046.db2.gz YIDKMSQWQINUJM-PPKBEPHSSA-N 1 0 611.779 5.836 1 30 biogenic,in-vitro KKEFRO CNC1=Nc2cc(cc(O[C@]3(C[NH2+]C)CC[C@H](C[C@H](O)OC)C3)c2O)C[C@@H](C(C)C)C=CC(=O)[C@]2(Cc3ccc(O)c(OC)c3)CCC[C@@H]2CC=C=N1 ZINC000085596901 291953882 /nfs/dbraw/zinc/95/38/82/291953882.db2.gz KLJGWGULHWKUKK-ISXWHYQMSA-N 1 0 730.947 5.729 1 30 biogenic,in-vitro KKEFRO C[C@H](C=O)CCCCCC[C@H]1c2cc3ccccc3cc2CC[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510113 291985134 /nfs/dbraw/zinc/98/51/34/291985134.db2.gz HQXIHUUSFFZROO-JCNSTQGUSA-N 1 0 570.758 5.931 1 30 biogenic,in-vitro KKEFRO C[C@]12CCC[C@]34CC[C@@H](CO)[C@]([NH3+])([C@H]5C#CC6(CCCCC6)c6cc(O)ccc6C[C@H]6C[C@H](CC7(CCCC7)C6)[C@@]5(C3)O1)[C@H]24 ZINC000085543008 291984810 /nfs/dbraw/zinc/98/48/10/291984810.db2.gz AOSLNJQHZAQLAJ-SIGNKAQXSA-N 1 0 597.884 7.564 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@@H](CC[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@@]1(CC[C@H](CC[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631127 519097196 /nfs/dbraw/zinc/09/71/96/519097196.db2.gz SDDCFOHZOFTHJW-UUYSBHNOSA-N 1 0 693.881 6.651 1 30 biogenic,in-vitro KKEFRO CC[NH+](CC)CCOc1cc2c(cc1Br)-c1cc(Br)c(OCC[NH+](CC)CC)cc1C2=N[O-] ZINC000001883932 561679930 /nfs/dbraw/zinc/67/99/30/561679930.db2.gz PDDRANPFKCAWLJ-UHFFFAOYSA-N 1 0 583.365 5.860 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+](C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003925082 561686399 /nfs/dbraw/zinc/68/63/99/561686399.db2.gz HVRBWBAGGZQXPZ-XORNHQRDSA-N 1 0 533.532 7.052 1 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035762 561704861 /nfs/dbraw/zinc/70/48/61/561704861.db2.gz NLYMFKXKPZBKBZ-QBOPWXIISA-N 1 0 575.797 8.434 3 30 KKEFRO C[NH+](C)CCCCN=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524192 561709663 /nfs/dbraw/zinc/70/96/63/561709663.db2.gz ZXOBHVNRVRTWEO-UHFFFAOYSA-N 1 0 555.952 5.262 1 30 KKEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3N)CC2)CC1 ZINC000013474989 561714622 /nfs/dbraw/zinc/71/46/22/561714622.db2.gz SIGNOFGQWWUQJS-QCWLDUFUSA-N 1 0 527.507 5.097 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1 ZINC000013646414 561722561 /nfs/dbraw/zinc/72/25/61/561722561.db2.gz JAEZFUCFEMHOTF-FSGOGVSDSA-N 1 0 522.601 6.075 1 30 KKEFRO N#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4ccc(Cl)cc4[nH+]c4c3CCCC4)c2c1 ZINC000013675654 561724067 /nfs/dbraw/zinc/72/40/67/561724067.db2.gz PBSOJOMZHQNAPL-UHFFFAOYSA-N 1 0 528.100 6.841 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C ZINC000013759601 561727535 /nfs/dbraw/zinc/72/75/35/561727535.db2.gz ATAAXLOHXYSKEX-UHFFFAOYSA-N 1 0 529.639 5.279 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(Cl)nc2)cc1 ZINC000013812981 561731796 /nfs/dbraw/zinc/73/17/96/561731796.db2.gz JQWVWGZEWNTBOS-BFHZZPLDSA-N 1 0 508.109 7.675 3 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CCC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824994 561732862 /nfs/dbraw/zinc/73/28/62/561732862.db2.gz RTXXEQYCOOCZNZ-AREMUKBSSA-N 1 0 518.604 6.167 1 30 KKEFRO N#Cc1ccc(CCOC(=O)N2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013864326 561735271 /nfs/dbraw/zinc/73/52/71/561735271.db2.gz JJKPSOUEWPDPFS-UHFFFAOYSA-N 1 0 503.593 5.745 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000014128287 561736965 /nfs/dbraw/zinc/73/69/65/561736965.db2.gz YQWSBFBPYMXNID-MUUNZHRXSA-N 1 0 567.690 6.408 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243624 561738404 /nfs/dbraw/zinc/73/84/04/561738404.db2.gz DOVXQCUOJVSELH-FIRIVFDPSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243699 561738465 /nfs/dbraw/zinc/73/84/65/561738465.db2.gz CVIGDFVOFKMITI-LOYHVIPDSA-O 1 0 592.798 6.038 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000014254402 561738472 /nfs/dbraw/zinc/73/84/72/561738472.db2.gz AZDZKSWAECLEMD-UHFFFAOYSA-N 1 0 549.845 9.025 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577477 561756679 /nfs/dbraw/zinc/75/66/79/561756679.db2.gz CRHJTOBJYLXEAY-PRDGSWKRSA-N 1 0 540.673 8.646 3 30 aggregator KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000017577456 561756722 /nfs/dbraw/zinc/75/67/22/561756722.db2.gz UHKGDMSGACBLBS-SPDLUSOKSA-N 1 0 542.726 8.914 3 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022450179 561759227 /nfs/dbraw/zinc/75/92/27/561759227.db2.gz ZUSSMNOENOGGGY-UHFFFAOYSA-N 1 0 562.661 5.043 1 30 in-vivo KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4csc(C[NH+]5CCN(C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023357862 561761770 /nfs/dbraw/zinc/76/17/70/561761770.db2.gz NPWDRTZQIHHHNK-UHFFFAOYSA-N 1 0 538.504 6.641 1 30 KKEFRO COc1cc(Nc2c3sc(-c4cccc(CN5CC[NH+](C)CC5)n4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357896 561761981 /nfs/dbraw/zinc/76/19/81/561761981.db2.gz BMWQPEVACLMQMF-UHFFFAOYSA-N 1 0 539.492 6.036 1 30 KKEFRO Brc1ccc([C@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]cn2)c2ccccn2)cc1 ZINC000026179900 561771501 /nfs/dbraw/zinc/77/15/01/561771501.db2.gz NMVXWWTWMJPNFV-VWLOTQADSA-N 1 0 517.475 5.780 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258261 561775103 /nfs/dbraw/zinc/77/51/03/561775103.db2.gz WSNZXUQRDRRYMN-WJOKGBTCSA-N 1 0 532.706 6.379 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@@H+]2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258578 561775304 /nfs/dbraw/zinc/77/53/04/561775304.db2.gz NLKKJTURYWKDCH-URAOTHONSA-N 1 0 518.679 6.334 1 30 KKEFRO COc1ccc2c(c1)CC[N@@H+](CCCCC[C@@](C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2 ZINC000026271123 561777296 /nfs/dbraw/zinc/77/72/96/561777296.db2.gz BXWPPPDTLKICES-YTTGMZPUSA-N 1 0 530.734 7.151 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273899 561777682 /nfs/dbraw/zinc/77/76/82/561777682.db2.gz GXJHUAZBKIYVKG-HKBQPEDESA-N 1 0 500.708 7.142 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc4c(cc3C2)OCO4)Sc2ccc(C)cc2)cc1OC ZINC000026276935 561778512 /nfs/dbraw/zinc/77/85/12/561778512.db2.gz KZQQOVXXYYQZAR-YTTGMZPUSA-N 1 0 544.717 6.871 1 30 KKEFRO N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000026290652 561780549 /nfs/dbraw/zinc/78/05/49/561780549.db2.gz BKMLCPKJECIGOI-UHFFFAOYSA-N 1 0 548.652 5.200 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OCCCC)CC2)CC1 ZINC000026375640 561781812 /nfs/dbraw/zinc/78/18/12/561781812.db2.gz JATHATTURQLZHF-UHFFFAOYSA-N 1 0 540.726 5.654 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503442 561795996 /nfs/dbraw/zinc/79/59/96/561795996.db2.gz KBSWOGHNRPKEDN-SSEXGKCCSA-N 1 0 575.775 5.770 1 30 KKEFRO CC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026579491 561804888 /nfs/dbraw/zinc/80/48/88/561804888.db2.gz SCZDZQFTMOOIDO-UUWRZZSWSA-N 1 0 592.740 6.007 1 30 KKEFRO CN(C[C@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000026665978 561811116 /nfs/dbraw/zinc/81/11/16/561811116.db2.gz SJHZTGDJTIZMSK-SBWXIOHRSA-N 1 0 632.657 7.881 1 30 KKEFRO Cn1cncc1[C@@](C)([NH3+])c1ccc(C#N)c(Oc2cccc([C@]3(CCC(F)(F)F)CCCCN(C)C3=O)c2)c1 ZINC000026751939 561819828 /nfs/dbraw/zinc/81/98/28/561819828.db2.gz CPCCCCDBCSOFNS-WUFINQPMSA-N 1 0 539.602 5.529 1 30 KKEFRO Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817090 561820396 /nfs/dbraw/zinc/82/03/96/561820396.db2.gz KQTJSYVENWVUJJ-SZAHLOSFSA-N 1 0 543.715 5.933 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@](C)(Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026832759 561823334 /nfs/dbraw/zinc/82/33/34/561823334.db2.gz BZHHPFLVFONUOE-UUWRZZSWSA-N 1 0 536.720 6.674 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@](C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1 ZINC000026834505 561823843 /nfs/dbraw/zinc/82/38/43/561823843.db2.gz YSXFAOWWSOLDFZ-RIEGYYRVSA-N 1 0 647.820 6.268 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1 ZINC000026834859 561823952 /nfs/dbraw/zinc/82/39/52/561823952.db2.gz XHCJAKSSSKJHNY-QTQRRKOQSA-N 1 0 633.793 6.094 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026841222 561825831 /nfs/dbraw/zinc/82/58/31/561825831.db2.gz KFNRGFZWGOCXDB-TVKQRKNISA-N 1 0 540.546 6.213 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/OC(C)(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000026847272 561826817 /nfs/dbraw/zinc/82/68/17/561826817.db2.gz RYDCEMWPUOVZIA-PJJLUWSFSA-N 1 0 568.600 6.992 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(F)cccc3C(F)(F)F)CC2)CC1 ZINC000026939930 561827944 /nfs/dbraw/zinc/82/79/44/561827944.db2.gz XBGWFPDHOIKUGB-YQCHCMBFSA-N 1 0 598.479 6.755 1 30 KKEFRO CC[NH+](CC)CCCCCCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083864 561835887 /nfs/dbraw/zinc/83/58/87/561835887.db2.gz SUDWSBHKEIIOCM-AOEWLBCDSA-N 1 0 560.997 8.300 1 30 KKEFRO CCCC[NH+](CCCC)CC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027093036 561837553 /nfs/dbraw/zinc/83/75/53/561837553.db2.gz ZXCWSEMIMWWUJQ-ANUODEFXSA-N 1 0 562.076 7.332 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027180648 561841681 /nfs/dbraw/zinc/84/16/81/561841681.db2.gz IOWSGHOCXOCOON-UUWRZZSWSA-N 1 0 619.784 6.396 1 30 KKEFRO CC[N@H+](CCC[C@H](C)Nc1ccnc2cc(Cl)ccc21)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425303 561858240 /nfs/dbraw/zinc/85/82/40/561858240.db2.gz IGJNWMKEARZYGQ-DEOSSOPVSA-N 1 0 604.191 7.680 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(SC)nc3C)CC2)CC1 ZINC000027517930 561861668 /nfs/dbraw/zinc/86/16/68/561861668.db2.gz FSFHABHUUMNWRC-MKCFTUBBSA-N 1 0 588.616 5.725 1 30 KKEFRO C=CC[C@@H]1CCCN(CC2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000027550045 561867723 /nfs/dbraw/zinc/86/77/23/561867723.db2.gz BCZOCLLNEUBFJV-KSHKSSBLSA-N 1 0 736.625 9.251 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(N2CCCC2=S)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552389 561868341 /nfs/dbraw/zinc/86/83/41/561868341.db2.gz SYJCRSZNLUABHV-NHSOAGNASA-N 1 0 684.574 8.612 1 30 KKEFRO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553160 561868612 /nfs/dbraw/zinc/86/86/12/561868612.db2.gz DIISULLEIDDLEJ-VPJSIXLPSA-N 1 0 740.613 8.463 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555332 561869347 /nfs/dbraw/zinc/86/93/47/561869347.db2.gz HONGMXSIPVBQJH-YETDXVRUSA-N 1 0 628.441 6.921 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555393 561869377 /nfs/dbraw/zinc/86/93/77/561869377.db2.gz LFGRTEFPFZAVNT-GEGMDHQYSA-N 1 0 697.548 7.138 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Br)c[n+]([O-])cc3Br)CC2)CC1 ZINC000027761366 561884122 /nfs/dbraw/zinc/88/41/22/561884122.db2.gz GBZPWPDNOXXZSC-BGABXYSRSA-N 1 0 687.271 5.755 1 30 KKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C ZINC000027844245 561885410 /nfs/dbraw/zinc/88/54/10/561885410.db2.gz LYCSRKIBELQQIZ-SWYRRKHMSA-N 1 0 545.509 5.443 1 30 KKEFRO CN(C/C(=N\OCc1c[nH]cn1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888744 561889718 /nfs/dbraw/zinc/88/97/18/561889718.db2.gz IKHGNAJUVAULNG-MXJFGAHCSA-N 1 0 708.518 7.319 1 30 KKEFRO CN(C/C(=N\OCCCO)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896512 561890272 /nfs/dbraw/zinc/89/02/72/561890272.db2.gz CTPXPFZFOWJXMU-GANGTWLCSA-N 1 0 686.508 6.778 1 30 KKEFRO CC(C)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027899710 561890803 /nfs/dbraw/zinc/89/08/03/561890803.db2.gz OEHDSZYBGKDXLD-IZTMMPSKSA-N 1 0 719.594 9.734 1 30 KKEFRO N#CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027900221 561890901 /nfs/dbraw/zinc/89/09/01/561890901.db2.gz ZVNSPAYDPDXAER-JOYRINLYSA-N 1 0 688.496 8.559 1 30 KKEFRO CCn1nc(-c2ccc(C#N)cc2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000028010799 561896363 /nfs/dbraw/zinc/89/63/63/561896363.db2.gz KNIXPLDGCHJLNU-GTXBZULCSA-N 1 0 579.789 6.370 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCC4)CC3)cc2)c1 ZINC000028113841 561903535 /nfs/dbraw/zinc/90/35/35/561903535.db2.gz JLTYJPDCKDVYCX-UHFFFAOYSA-N 1 0 533.503 7.240 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028116917 561903920 /nfs/dbraw/zinc/90/39/20/561903920.db2.gz QDRWCBFRDFJYSO-AATRIKPKSA-N 1 0 530.032 5.203 1 30 KKEFRO CCCC[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117072 561903923 /nfs/dbraw/zinc/90/39/23/561903923.db2.gz BIMBTDFFXARQLX-UHFFFAOYSA-N 1 0 535.519 7.487 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[NH+](C)CC1 ZINC000028120162 561904381 /nfs/dbraw/zinc/90/43/81/561904381.db2.gz BMAOWXTVCYAPFY-JXMROGBWSA-N 1 0 611.146 6.223 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028123087 561904646 /nfs/dbraw/zinc/90/46/46/561904646.db2.gz FDLNUHGKXIYPDA-DHZHZOJOSA-N 1 0 555.082 6.571 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCCC1 ZINC000028126049 561904930 /nfs/dbraw/zinc/90/49/30/561904930.db2.gz WHAIZABWYXHNPG-DHZHZOJOSA-N 1 0 582.104 7.072 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028127115 561905040 /nfs/dbraw/zinc/90/50/40/561905040.db2.gz URLZPDCQQKRKNR-ZRFOIIEFSA-N 1 0 570.093 7.098 1 30 KKEFRO CC(C)COC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028133727 561906144 /nfs/dbraw/zinc/90/61/44/561906144.db2.gz OHBPVXVMMZZMKM-UHFFFAOYSA-N 1 0 619.753 6.756 1 30 in-vivo KKEFRO 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 561907652 /nfs/dbraw/zinc/90/76/52/561907652.db2.gz BNHPIVFPOYQMFP-NDOVAGOESA-N 1 0 669.819 5.917 1 30 KKEFRO 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 561907683 /nfs/dbraw/zinc/90/76/83/561907683.db2.gz BNHPIVFPOYQMFP-YDGBJIGHSA-N 1 0 669.819 5.917 1 30 KKEFRO CCOc1ccc(Nc2cc(-c3ccccc3)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1C[NH+](CC)CC ZINC000028260935 561912208 /nfs/dbraw/zinc/91/22/08/561912208.db2.gz DMSAHLJZIPNPFE-UHFFFAOYSA-N 1 0 578.548 7.493 1 30 KKEFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028363020 561917001 /nfs/dbraw/zinc/91/70/01/561917001.db2.gz BUXPPQOSMIGIGR-IKDZETDTSA-N 1 0 533.757 5.395 1 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCC[NH+]2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028397929 561923434 /nfs/dbraw/zinc/92/34/34/561923434.db2.gz YKSKLZDPBLSMIO-UHFFFAOYSA-N 1 0 557.094 5.322 1 30 KKEFRO N#Cc1cccc(-c2ccc(CN(CCC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 ZINC000028529803 561934339 /nfs/dbraw/zinc/93/43/39/561934339.db2.gz ORFTYWWDBBBBRZ-UHFFFAOYSA-N 1 0 524.562 6.903 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)OCCC[N@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638044 561941970 /nfs/dbraw/zinc/94/19/70/561941970.db2.gz OCWASZFSWWCNNN-VQJSHJPSSA-N 1 0 681.874 7.252 1 30 KKEFRO CC(C)[N@H+](CCF)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650007 561945799 /nfs/dbraw/zinc/94/57/99/561945799.db2.gz WBYMJQUHEGVCIO-VBANMALSSA-N 1 0 532.491 6.284 1 30 KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@H](C)CO ZINC000028649989 561945871 /nfs/dbraw/zinc/94/58/71/561945871.db2.gz NVOIKGFSSQURNJ-PFMFRMOKSA-N 1 0 527.084 5.786 1 30 KKEFRO C=C(Br)CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC([NH3+])CC2)CC1 ZINC000028826077 561971149 /nfs/dbraw/zinc/97/11/49/561971149.db2.gz RYCWICTVUONLAS-UHFFFAOYSA-N 1 0 514.552 6.694 1 30 KKEFRO C=CC[C@H](CC[NH+]1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029040061 561990442 /nfs/dbraw/zinc/99/04/42/561990442.db2.gz JZRTZHMQEZPWIC-JOCHJYFZSA-N 1 0 536.560 6.983 1 30 KKEFRO CO/N=C(\COCc1ccc2ccc(C(F)(F)F)nc2c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224614 562007825 /nfs/dbraw/zinc/00/78/25/562007825.db2.gz KBLWJOWYHKEVQU-SLAIOFJDSA-N 1 0 660.564 8.237 1 30 KKEFRO CO/N=C(\COCc1cc(C(C)(C)C)cc(C(C)(C)C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228254 562008843 /nfs/dbraw/zinc/00/88/43/562008843.db2.gz JJFKZZUBFIFWRT-JMFHEFHCSA-N 1 0 653.735 9.265 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccc(C)s1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230032 562009091 /nfs/dbraw/zinc/00/90/91/562009091.db2.gz VUIKXPLLVYTQIQ-ZIBPCXBESA-N 1 0 588.601 6.595 1 30 KKEFRO CO/N=C(\COCc1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229558 562009105 /nfs/dbraw/zinc/00/91/05/562009105.db2.gz JFCGXHNAIMSZNV-UYSHJZHSSA-N 1 0 610.409 7.977 1 30 KKEFRO CO/N=C(\C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029231645 562009255 /nfs/dbraw/zinc/00/92/55/562009255.db2.gz ZPOATHRARWHMKP-KQEDACTKSA-N 1 0 704.539 8.149 1 30 KKEFRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029343669 562015881 /nfs/dbraw/zinc/01/58/81/562015881.db2.gz RFMDABBQJCWFGN-IHLOFXLRSA-N 1 0 570.763 5.144 1 30 KKEFRO C[N@@H+](CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1)CCCc1ccccc1 ZINC000029344338 562015975 /nfs/dbraw/zinc/01/59/75/562015975.db2.gz QZVLHDOTWLFXEP-YTTGMZPUSA-N 1 0 580.284 7.955 1 30 KKEFRO [O-]N=C1c2cc(OCC[NH+]3CCCCC3)c(Cl)cc2-c2cc(Cl)c(OCC[NH+]3CCCCC3)cc21 ZINC000031848014 562036434 /nfs/dbraw/zinc/03/64/34/562036434.db2.gz XVIPJUICRVVBHE-UHFFFAOYSA-N 1 0 518.485 5.930 1 30 KKEFRO CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)n1 ZINC000034801605 562041210 /nfs/dbraw/zinc/04/12/10/562041210.db2.gz QABNYJAOJSVFTR-YTTGMZPUSA-N 1 0 606.858 6.698 1 30 KKEFRO C[C@@H](O)[C@@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034804297 562043088 /nfs/dbraw/zinc/04/30/88/562043088.db2.gz GAFLHZZCALHMLM-WAIKUNEKSA-N 1 0 534.516 5.746 1 30 KKEFRO C[C@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12 ZINC000034804240 562043089 /nfs/dbraw/zinc/04/30/89/562043089.db2.gz PYXASHMZLWIZKY-VBHBFSRDSA-N 1 0 604.610 7.960 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000036184715 562050280 /nfs/dbraw/zinc/05/02/80/562050280.db2.gz ROOVNYRKZOPXAU-VWLOTQADSA-N 1 0 504.719 6.286 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)N=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C ZINC000036284586 562053135 /nfs/dbraw/zinc/05/31/35/562053135.db2.gz GOXFSBYYVFRCOC-NRFANRHFSA-N 1 0 577.583 5.976 1 30 KKEFRO CCCCCCCCCC(=O)O[C@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271170 562053174 /nfs/dbraw/zinc/05/31/74/562053174.db2.gz IXQPQADYPIEKQC-PSXMRANNSA-N 1 0 620.825 8.504 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1cccc(C(F)(F)F)c1F)N1CCC([NH+]2CCCCC2)CC1 ZINC000036323945 562055303 /nfs/dbraw/zinc/05/53/03/562055303.db2.gz WSPLCAUPQZBNRC-DEOSSOPVSA-N 1 0 627.567 7.232 1 30 KKEFRO COCCNC(=O)C[N@H+](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 562055349 /nfs/dbraw/zinc/05/53/49/562055349.db2.gz PTYBAWAKWJULSH-CSEYDVTNSA-N 1 0 564.542 5.950 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)cc2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351652 562058789 /nfs/dbraw/zinc/05/87/89/562058789.db2.gz LVZIUKMOXYZPLN-UHFFFAOYSA-N 1 0 525.096 6.077 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CC[NH+](C)C)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858225 562061839 /nfs/dbraw/zinc/06/18/39/562061839.db2.gz TXYGPOUTQYEZMU-UHFFFAOYSA-N 1 0 546.458 6.073 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC ZINC000038153575 562067717 /nfs/dbraw/zinc/06/77/17/562067717.db2.gz JDLGONKIEAWDTQ-UHFFFAOYSA-N 1 0 536.818 8.207 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157299 562068625 /nfs/dbraw/zinc/06/86/25/562068625.db2.gz PRKQDLYCOZUITP-SMCANUKXSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1csc[n+]1C)C(C)=O)OC ZINC000038157224 562068627 /nfs/dbraw/zinc/06/86/27/562068627.db2.gz SELVEFZNWKWKGK-LJAQVGFWSA-O 1 0 598.871 7.060 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157293 562068629 /nfs/dbraw/zinc/06/86/29/562068629.db2.gz IATPUXJNXPEIBC-IOWSJCHKSA-N 1 0 590.826 6.556 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCCCCCC[n+]2ccsc2)O1 ZINC000038157339 562068688 /nfs/dbraw/zinc/06/86/88/562068688.db2.gz MUXBEKADRMISDN-ACHIHNKUSA-N 1 0 538.903 9.396 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157354 562068799 /nfs/dbraw/zinc/06/87/99/562068799.db2.gz PZLMQARCVABTNH-CDZUIXILSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000038157362 562068823 /nfs/dbraw/zinc/06/88/23/562068823.db2.gz ALEBAPAAKCIABV-XZWHSSHBSA-N 1 0 526.848 7.852 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1 ZINC000038157390 562068878 /nfs/dbraw/zinc/06/88/78/562068878.db2.gz IPFURQWPOCJMMK-IGYGKHONSA-N 1 0 547.801 6.899 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157485 562069138 /nfs/dbraw/zinc/06/91/38/562069138.db2.gz DVDLYPMCQFLVSZ-ZWXJPIIXSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157456 562069145 /nfs/dbraw/zinc/06/91/45/562069145.db2.gz WHOOEYKVSVXQEA-FQLXRVMXSA-N 1 0 535.746 5.938 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157493 562069148 /nfs/dbraw/zinc/06/91/48/562069148.db2.gz CDOHEJMGWWWRPF-IHLOFXLRSA-N 1 0 538.859 8.042 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COCCCCC[n+]2ccsc2)CO1 ZINC000038157461 562069152 /nfs/dbraw/zinc/06/91/52/562069152.db2.gz ALGZZFMKKJAXDR-AJQTZOPKSA-N 1 0 538.903 8.906 1 30 KKEFRO N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CCO)CC3)cc2)c1 ZINC000038157848 562069595 /nfs/dbraw/zinc/06/95/95/562069595.db2.gz UKULPZWRMPMISI-UHFFFAOYSA-N 1 0 520.530 6.149 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CCc3nc4cc(F)c(C(F)(F)F)cc4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157875 562069709 /nfs/dbraw/zinc/06/97/09/562069709.db2.gz XVDPLVQVGSHOLM-SSEXGKCCSA-N 1 0 596.672 8.888 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CCc3nc4cc(F)c(C(F)(F)F)cc4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157874 562069716 /nfs/dbraw/zinc/06/97/16/562069716.db2.gz XVDPLVQVGSHOLM-PMERELPUSA-N 1 0 596.672 8.888 1 30 KKEFRO CN(CC(=O)Nc1cc(F)cc(F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CC[NH+](C2CCCC2)CC1 ZINC000038157865 562069768 /nfs/dbraw/zinc/06/97/68/562069768.db2.gz KULCUMUGLWUBMF-UHFFFAOYSA-N 1 0 528.647 6.308 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038158895 562070243 /nfs/dbraw/zinc/07/02/43/562070243.db2.gz RNTBZBGQZUWBRS-FIRIVFDPSA-O 1 0 590.826 6.844 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159117 562070292 /nfs/dbraw/zinc/07/02/92/562070292.db2.gz BCTUMLHUKMKGET-UHFFFAOYSA-O 1 0 563.872 9.434 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1Cl ZINC000038159128 562070432 /nfs/dbraw/zinc/07/04/32/562070432.db2.gz UFZDMBMZBCZAJS-UHFFFAOYSA-N 1 0 584.290 9.679 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CNc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159136 562070438 /nfs/dbraw/zinc/07/04/38/562070438.db2.gz NIOJEAIRKPTCOQ-UHFFFAOYSA-N 1 0 507.808 9.084 1 30 KKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/C[NH+]4CCCC4)ccc32)cc1Cl ZINC000040943297 562085718 /nfs/dbraw/zinc/08/57/18/562085718.db2.gz KJIKEFFIRMLEEQ-SNAWJCMRSA-N 1 0 501.059 6.497 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCC(O)CC4)c(OC)cc32)cc1Cl ZINC000042804851 562088957 /nfs/dbraw/zinc/08/89/57/562088957.db2.gz KCKPSTFLWDONOS-UHFFFAOYSA-N 1 0 621.207 6.722 1 30 KKEFRO CCC[C@H](C)CCC[C@H](C)[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC)c(O)c(OC)c1 ZINC000085597079 560063247 /nfs/dbraw/zinc/06/32/47/560063247.db2.gz CFFQASMXCVLUGO-KZTHOLHPSA-N 1 0 567.771 6.840 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2ccc(N)nc2)CCCC1 ZINC000085630650 560068243 /nfs/dbraw/zinc/06/82/43/560068243.db2.gz LWJMOMRQOVCODW-DGSRBQDKSA-N 1 0 521.702 5.487 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630575 560068247 /nfs/dbraw/zinc/06/82/47/560068247.db2.gz LTBAHHMILMNLBZ-UWHSVAFCSA-N 1 0 585.789 6.524 1 30 biogenic,in-vitro KKEFRO CC(C)C[C@H]1CC[C@]2(C1)C[C@H]1C[C@@H](C2)Cc2ccc(O)cc2CC#C[C@H]2[C@@]([NH3+])(CCO)[C@H]3CC[C@@]12OC3(C)C ZINC000085543104 560071144 /nfs/dbraw/zinc/07/11/44/560071144.db2.gz KBYBCHTXXQBNRB-XKLIORMUSA-N 1 0 533.797 6.397 1 30 biogenic,in-vitro KKEFRO COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)C(NC(=O)c3cc4ccccc4[nH]3)C2=O)C(C)C)cc1 ZINC000043323466 562647851 /nfs/dbraw/zinc/64/78/51/562647851.db2.gz APKJIFNMMSYTOS-UUWRZZSWSA-N 1 0 621.738 5.601 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C ZINC000043393706 562648181 /nfs/dbraw/zinc/64/81/81/562648181.db2.gz ZJHAUDVRHQIQIQ-UHFFFAOYSA-N 1 0 605.953 10.323 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CC[C@H](c2ccccc2)C1)c1ccc(F)cc1 ZINC000043531692 562649174 /nfs/dbraw/zinc/64/91/74/562649174.db2.gz FQNBHVIKCSUPHP-NVQXNPDNSA-N 1 0 552.534 7.143 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000043532355 562649366 /nfs/dbraw/zinc/64/93/66/562649366.db2.gz GXZNBJFSDDKGCC-SANMLTNESA-N 1 0 567.549 6.476 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043910764 562651197 /nfs/dbraw/zinc/65/11/97/562651197.db2.gz IOCJZMFBUJAASA-FQLXRVMXSA-N 1 0 567.857 7.073 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043910775 562651207 /nfs/dbraw/zinc/65/12/07/562651207.db2.gz IOCJZMFBUJAASA-WDYNHAJCSA-N 1 0 567.857 7.073 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)ccc1OC ZINC000043920271 562651259 /nfs/dbraw/zinc/65/12/59/562651259.db2.gz GUNKMVPPRYEUEZ-UHFFFAOYSA-N 1 0 511.727 6.789 1 30 KKEFRO CCCCCCCCCCCCCCCCO[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043947186 562651312 /nfs/dbraw/zinc/65/13/12/562651312.db2.gz ACYYFDHUIMGRCN-BVRKHOPBSA-N 1 0 547.801 7.340 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CCC[C@@H](c2ccccc2)CC1)c1ccc(F)cc1 ZINC000044221161 562652691 /nfs/dbraw/zinc/65/26/91/562652691.db2.gz LUXUTSSYKSKDDA-LXFBAYGMSA-N 1 0 580.588 7.923 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)C[N@H+](C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044305374 562653420 /nfs/dbraw/zinc/65/34/20/562653420.db2.gz HGSUIZSEXOUICE-FMZNEJFNSA-N 1 0 543.663 6.801 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+](C)C[C@@H](O)CO)c(OC)cc32)cc1Cl ZINC000044306085 562653633 /nfs/dbraw/zinc/65/36/33/562653633.db2.gz ZVJLBUAOYWZCJE-HSZRJFAPSA-N 1 0 625.195 5.550 1 30 KKEFRO N#Cc1ccc(-c2cc(C(=O)Nc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)ccc2NCCNC(N)=[NH2+])cc1 ZINC000044308290 562654252 /nfs/dbraw/zinc/65/42/52/562654252.db2.gz UATBQCTVVMMYJI-UHFFFAOYSA-N 1 0 593.735 6.579 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C(C)C)c(Cl)c1 ZINC000044386253 562655833 /nfs/dbraw/zinc/65/58/33/562655833.db2.gz DZTFPZKZIDYCTE-UHFFFAOYSA-N 1 0 578.186 7.421 1 30 KKEFRO CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000044405405 562656676 /nfs/dbraw/zinc/65/66/76/562656676.db2.gz QXIHRWNPYAGHKM-YWQCZCFRSA-N 1 0 558.509 5.987 1 30 KKEFRO O=C(C=Cc1cccc(Cl)c1Cl)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045202603 562659182 /nfs/dbraw/zinc/65/91/82/562659182.db2.gz ZJCIUIWCAIUEHG-JLHYYAGUSA-N 1 0 510.509 7.883 1 30 KKEFRO O=C(C=Cc1ccccc1Br)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045202995 562659209 /nfs/dbraw/zinc/65/92/09/562659209.db2.gz NKQRAWFFLIFCMN-SDNWHVSQSA-N 1 0 520.515 7.339 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(Cl)cc3)[NH2+][C@H](c3ccc(Cl)cc3)[C@@H]2C)n1 ZINC000045245041 562659716 /nfs/dbraw/zinc/65/97/16/562659716.db2.gz YSAONVBCGSLBNX-DOMHNJOFSA-N 1 0 517.482 6.435 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4cc(Br)c5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1 ZINC000048307287 562662856 /nfs/dbraw/zinc/66/28/56/562662856.db2.gz BALFSSHWEZALJU-UHFFFAOYSA-N 1 0 643.626 6.120 1 30 KKEFRO N#Cc1ccc(/C=C/C(=O)NCCCCC[NH+]2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000049605410 562665869 /nfs/dbraw/zinc/66/58/69/562665869.db2.gz YNOXEAZXTRYBJM-DHZHZOJOSA-N 1 0 548.009 5.380 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000049626079 562667012 /nfs/dbraw/zinc/66/70/12/562667012.db2.gz UXPWQTSVJITNGS-UHFFFAOYSA-N 1 0 564.730 6.088 1 30 KKEFRO COCC[NH2+]Cc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1 ZINC000049626453 562667243 /nfs/dbraw/zinc/66/72/43/562667243.db2.gz YWMRPGBWDGAIPE-UHFFFAOYSA-N 1 0 574.081 6.337 1 30 KKEFRO Cc1cc(OCCC[NH+]2CCN(CCN3CCOCC3)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049639139 562667669 /nfs/dbraw/zinc/66/76/69/562667669.db2.gz UYAHGNZWZUQOLN-UHFFFAOYSA-N 1 0 694.660 5.141 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(F)c(C#N)c2)nc(=O)c2ccccc21 ZINC000049722743 562672470 /nfs/dbraw/zinc/67/24/70/562672470.db2.gz NHRLOMGWHGMEFR-UHFFFAOYSA-N 1 0 683.750 7.249 1 30 KKEFRO C[NH+](C)CCNC(=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](O)CC[C@@]34C)[C@@H]2C1 ZINC000049746094 562674248 /nfs/dbraw/zinc/67/42/48/562674248.db2.gz KHNPYBRFGFHKRQ-JYVVQSDUSA-N 1 0 540.833 6.006 1 30 KKEFRO COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CC[NH+](C)C)cc5)cc4C3=O)c2c1 ZINC000049775800 562679266 /nfs/dbraw/zinc/67/92/66/562679266.db2.gz XYPJLNXIABOGTO-UZWMFBFFSA-N 1 0 661.763 6.088 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(C[NH+](C)C)cc4)c(OC)cc32)c(Cl)cc1Cl ZINC000049780245 562681504 /nfs/dbraw/zinc/68/15/04/562681504.db2.gz WPOPNAFHGAUWDW-MDZDMXLPSA-N 1 0 533.459 7.406 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049780534 562681868 /nfs/dbraw/zinc/68/18/68/562681868.db2.gz NTYZPUMJMCIVES-FNORWQNLSA-N 1 0 541.479 6.690 1 30 KKEFRO CN(Cc1ccccn1)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049785935 562684192 /nfs/dbraw/zinc/68/41/92/562684192.db2.gz NCHGUPBSKWZNEA-MNBJERMJSA-N 1 0 642.720 5.499 1 30 KKEFRO CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C ZINC000049816728 562686739 /nfs/dbraw/zinc/68/67/39/562686739.db2.gz LJZBJFNOTQGEAC-LJQANCHMSA-N 1 0 690.602 8.588 1 30 KKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCC[NH+]4CCN(C)CC4)ccc32)cc1Cl ZINC000049878330 562690596 /nfs/dbraw/zinc/69/05/96/562690596.db2.gz SHHZILKBCHWSFL-GQCTYLIASA-N 1 0 558.155 6.429 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccnc6ccc(F)cc65)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000049898578 562692667 /nfs/dbraw/zinc/69/26/67/562692667.db2.gz FCKGEOQXHWZJHO-IFMALSPDSA-N 1 0 645.116 6.119 1 30 KKEFRO COC(=O)C[C@H]1c2ccccc2[NH+]=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCNC(=O)OC(C)(C)C ZINC000049933044 562694829 /nfs/dbraw/zinc/69/48/29/562694829.db2.gz HMTFDPAABQXYFW-LJAQVGFWSA-N 1 0 556.707 7.068 1 30 KKEFRO C=CC[NH+]1CCC(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 562695387 /nfs/dbraw/zinc/69/53/87/562695387.db2.gz KKIYHMXXHRKUEU-HKBQPEDESA-N 1 0 679.677 7.943 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CCC[N@@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053226483 562696523 /nfs/dbraw/zinc/69/65/23/562696523.db2.gz PTHOPDLXQDYKMY-UHFFFAOYSA-N 1 0 545.609 5.451 1 30 KKEFRO Cc1cc(Cl)c(OCCOc2ccc(C[C@H](C[NH3+])C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 ZINC000058581088 562699774 /nfs/dbraw/zinc/69/97/74/562699774.db2.gz FAFUWGRBKXVICX-RUZDIDTESA-N 1 0 629.028 7.568 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000058582701 562699981 /nfs/dbraw/zinc/69/99/81/562699981.db2.gz DUBCOUJXSRXIAV-UHFFFAOYSA-N 1 0 588.809 9.255 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@@H+](C(C)(C)CO)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058604137 562700975 /nfs/dbraw/zinc/70/09/75/562700975.db2.gz RIESXOQQPSBSSY-JPYHZWLXSA-N 1 0 586.123 5.852 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000059807262 562702412 /nfs/dbraw/zinc/70/24/12/562702412.db2.gz DOHGYNDSSIUFBB-LUDMRRRHSA-N 1 0 534.625 8.266 3 30 KKEFRO CC(C)OC(=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)CC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064503632 562706064 /nfs/dbraw/zinc/70/60/64/562706064.db2.gz PEJHAPKBCPXYEY-MSUXHGRASA-N 1 0 583.854 7.179 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000064516171 562706514 /nfs/dbraw/zinc/70/65/14/562706514.db2.gz IUOYHGLIKWPUSP-NJIBMQBXSA-N 1 0 503.647 5.930 1 30 KKEFRO CC[NH+](CC)CCNC(=O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1 ZINC000064532084 562707417 /nfs/dbraw/zinc/70/74/17/562707417.db2.gz PMXPPBGETIGOHR-OVVQPSECSA-N 1 0 614.537 6.725 1 30 KKEFRO CCN1CC[NH+](CCCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1 ZINC000066066135 562709288 /nfs/dbraw/zinc/70/92/88/562709288.db2.gz NHXPKHTXOWBCBM-UHFFFAOYSA-N 1 0 522.068 5.669 1 30 KKEFRO CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH3+])n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000068045428 562715696 /nfs/dbraw/zinc/71/56/96/562715696.db2.gz VKCTUQWVWVLYST-OFNKIYASSA-N 1 0 667.577 6.970 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071316427 562717961 /nfs/dbraw/zinc/71/79/61/562717961.db2.gz PXFVKSQWHQFTSR-HMILPKGGSA-N 1 0 605.488 7.320 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2cccc(C#N)n2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071329180 562718822 /nfs/dbraw/zinc/71/88/22/562718822.db2.gz JQPBVGHYLPNZFT-XRHLQHRESA-N 1 0 606.476 6.715 1 30 KKEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)C4CCCCC4)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 ZINC000072107121 562721194 /nfs/dbraw/zinc/72/11/94/562721194.db2.gz XTINEJVNUGCLAD-QFIPXVFZSA-N 1 0 620.728 5.593 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122047 562724363 /nfs/dbraw/zinc/72/43/63/562724363.db2.gz MQEINKICQAEAMJ-ZCYQVOJMSA-N 1 0 614.678 5.267 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(OCOc4ccccc4)c(OCOc4ccccc4)c2)CC3)c1 ZINC000072132888 562727007 /nfs/dbraw/zinc/72/70/07/562727007.db2.gz XFAABCIEOFWLDB-MHENHQQCSA-N 1 0 688.825 6.800 1 30 KKEFRO CC(C)(C#N)C(=O)N1CCC(CC[NH+]2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1 ZINC000072149358 562730046 /nfs/dbraw/zinc/73/00/46/562730046.db2.gz SLUKLZARQSYWSJ-UHFFFAOYSA-N 1 0 652.790 6.517 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(C[NH+](C)C)c1 ZINC000073219069 562736169 /nfs/dbraw/zinc/73/61/69/562736169.db2.gz CGOUWZICCMZSAS-UHFFFAOYSA-N 1 0 501.005 6.362 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH+]2CCCC2)s1 ZINC000073223357 562736487 /nfs/dbraw/zinc/73/64/87/562736487.db2.gz HEBKNWWRCIXZSC-UHFFFAOYSA-N 1 0 533.072 6.957 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073239750 562736797 /nfs/dbraw/zinc/73/67/97/562736797.db2.gz BWYNPXQACMYPLB-UHFFFAOYSA-N 1 0 556.641 6.881 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]C(C)C)cc1 ZINC000073240818 562736914 /nfs/dbraw/zinc/73/69/14/562736914.db2.gz WWVSQNVNUAFENV-UHFFFAOYSA-N 1 0 515.032 6.798 1 30 KKEFRO COc1ccc(N(Cc2cccc(C#N)c2)C2CC[NH+]([C@@H](C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1 ZINC000082157464 562740917 /nfs/dbraw/zinc/74/09/17/562740917.db2.gz GCAGZWHOGGISNK-NRFANRHFSA-N 1 0 566.533 5.948 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000082157459 562740923 /nfs/dbraw/zinc/74/09/23/562740923.db2.gz IJASZWIFKOZCKV-FQEVSTJZSA-N 1 0 604.504 6.958 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cn1 ZINC000082157876 562740982 /nfs/dbraw/zinc/74/09/82/562740982.db2.gz QWQSWRHYUMLKRW-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](C[NH+](C)C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084724603 562751224 /nfs/dbraw/zinc/75/12/24/562751224.db2.gz QLLSZNFYSNXKFD-NEJXSXJDSA-N 1 0 525.818 7.174 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539616 562755187 /nfs/dbraw/zinc/75/51/87/562755187.db2.gz JMBOHNIWYYCZCP-HDYYFDFUSA-N 1 0 769.598 6.500 1 30 KKEFRO C=CCN(C(=O)Nc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544871 562757975 /nfs/dbraw/zinc/75/79/75/562757975.db2.gz VCKUDWLBUQZBDQ-UHFFFAOYSA-N 1 0 774.350 7.583 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cc(S(=O)(=O)N5CCCC5)c(F)cc4F)CC3)CC2)cc1 ZINC000095545354 562758029 /nfs/dbraw/zinc/75/80/29/562758029.db2.gz FDUPFMNLXCXMTF-UHFFFAOYSA-N 1 0 830.949 7.344 1 30 KKEFRO C=CCN(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC)c(F)cc3Cl)CC2)CC1 ZINC000095545349 562758053 /nfs/dbraw/zinc/75/80/53/562758053.db2.gz QQEQAPDANFXSDU-UHFFFAOYSA-N 1 0 811.314 7.101 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@@H](C[C@H](O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548306 562759239 /nfs/dbraw/zinc/75/92/39/562759239.db2.gz WYYLASXIFHLJPX-BSRAINMQSA-N 1 0 770.639 7.418 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095560104 562762929 /nfs/dbraw/zinc/76/29/29/562762929.db2.gz UNJLEJPWAUNMQJ-UHFFFAOYSA-O 1 0 580.830 8.720 1 30 KKEFRO COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)C[NH2+]Cc3ccccc3)c(Cl)c2)cc1 ZINC000095574599 562770032 /nfs/dbraw/zinc/77/00/32/562770032.db2.gz GGMRHOZXCIWUMQ-UHFFFAOYSA-N 1 0 591.137 5.062 1 30 KKEFRO 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)c5c(cc4O[C@]123)OC(C)(C)C=C5 ZINC000095586567 562774014 /nfs/dbraw/zinc/77/40/14/562774014.db2.gz PIMXDDCBXDHCIQ-XXPCCQKESA-N 1 0 575.746 6.289 1 30 KKEFRO O=C(Cn1c[n+]([C@H](c2cc3ccccc3o2)c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000095590777 562775365 /nfs/dbraw/zinc/77/53/65/562775365.db2.gz XFFQLGGFGZJULD-PMERELPUSA-N 1 0 522.422 6.958 1 30 KKEFRO C=C(C)n1c2ccccc2n(CC[NH+]2CCC(N(C(=O)OCC)c3ccc(Cl)c(Cl)c3)CC2)c1=O ZINC000095593632 562776264 /nfs/dbraw/zinc/77/62/64/562776264.db2.gz QHYUCFPCBINQBH-UHFFFAOYSA-N 1 0 517.457 5.728 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095608508 562783572 /nfs/dbraw/zinc/78/35/72/562783572.db2.gz MZWKRRCORZDFMD-DSLMMWNKSA-N 1 0 766.324 7.374 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610093 562784189 /nfs/dbraw/zinc/78/41/89/562784189.db2.gz SQNPCQVHVHOWEK-UFDVJVMKSA-N 1 0 754.600 6.079 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613090 562786041 /nfs/dbraw/zinc/78/60/41/562786041.db2.gz FJUWKGJZEMOSOT-VPIVMHAFSA-N 1 0 784.944 5.138 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2Cl)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613132 562786095 /nfs/dbraw/zinc/78/60/95/562786095.db2.gz GHOUXMRTWPDOAW-CPKFHUGTSA-N 1 0 780.352 5.310 1 30 KKEFRO COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867174 562789784 /nfs/dbraw/zinc/78/97/84/562789784.db2.gz YTBOMPZNOCTSRG-IASKULOESA-N 1 0 706.909 5.871 1 30 KKEFRO C#CC1=CC[C@H]([N@@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1 ZINC000096272455 562794087 /nfs/dbraw/zinc/79/40/87/562794087.db2.gz HKOJNCZKZSYFEQ-LJAQVGFWSA-N 1 0 549.760 5.433 1 30 KKEFRO CN1C/C(=C\c2ccc(Br)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272756 562794226 /nfs/dbraw/zinc/79/42/26/562794226.db2.gz AQIUDOBWGASIHI-HUAZARHOSA-N 1 0 696.483 7.993 1 30 KKEFRO CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272757 562794239 /nfs/dbraw/zinc/79/42/39/562794239.db2.gz LEXJTUUCZJAYIA-HUAZARHOSA-N 1 0 574.671 6.746 1 30 KKEFRO CN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272750 562794250 /nfs/dbraw/zinc/79/42/50/562794250.db2.gz WQELFSNBISBVGR-RVPFXGPFSA-N 1 0 696.483 7.993 1 30 KKEFRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]([NH2+]C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)C[C@]12C ZINC000096286221 562796075 /nfs/dbraw/zinc/79/60/75/562796075.db2.gz VKPHLSBBJMKUQB-CGRWWXBZSA-N 1 0 542.761 5.664 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@H]([N@@H+]2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286263 562796116 /nfs/dbraw/zinc/79/61/16/562796116.db2.gz XWNBGDJPEXZSQM-WANLVOGUSA-N 1 0 628.633 6.797 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@@H+]1CCC[C@H]1COC ZINC000096306996 562796352 /nfs/dbraw/zinc/79/63/52/562796352.db2.gz HJOLBCDSMBNJFV-IOSOZGCBSA-N 1 0 626.157 7.087 1 30 KKEFRO CCCCCCCCCn1c2ccccc2n2c(-c3ccc[n+](CCCCCC)c3)nc(-c3ccccc3)c2c1=O ZINC000096911160 562800171 /nfs/dbraw/zinc/80/01/71/562800171.db2.gz DIOANAURCIUAAO-UHFFFAOYSA-N 1 0 549.783 8.602 1 30 KKEFRO Cc1ccc(OCCCC[N@H+](Cc2ccc(/C=C/C(=O)NO)o2)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000096915101 562800939 /nfs/dbraw/zinc/80/09/39/562800939.db2.gz PPLYMEQNAOFXHU-FMQUCBEESA-N 1 0 510.634 6.635 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+]([C@@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 ZINC000096915839 562801128 /nfs/dbraw/zinc/80/11/28/562801128.db2.gz HHEIRRGFEALBKS-DHUJRADRSA-N 1 0 523.612 7.357 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)N(C[C@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000096922499 562801845 /nfs/dbraw/zinc/80/18/45/562801845.db2.gz PXFSPOUKXPESKD-DHUJRADRSA-N 1 0 595.916 11.760 1 30 KKEFRO CCCCCCCCCCCn1c2ccccc2c(=O)cc1-c1cc[n+](CCCCCCCCCCC)cc1 ZINC000096932244 562803327 /nfs/dbraw/zinc/80/33/27/562803327.db2.gz NFCXEVXNIGQDKT-UHFFFAOYSA-N 1 0 531.849 10.018 1 30 KKEFRO C[N@@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934230 562803764 /nfs/dbraw/zinc/80/37/64/562803764.db2.gz PHGAUUZVDGKHDZ-WUYLRVBJSA-N 1 0 557.785 6.347 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934417 562803840 /nfs/dbraw/zinc/80/38/40/562803840.db2.gz SEZQFRQWJONHKP-GIKAYFFSSA-N 1 0 575.753 5.687 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934420 562803849 /nfs/dbraw/zinc/80/38/49/562803849.db2.gz QFWIHHFTEQOUPL-IIROPZTFSA-N 1 0 607.751 5.088 1 30 KKEFRO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@H+](C)C[C@@H](c2ccc(Cl)cc2)[C@@]32CCC/C(=C\c3ccc(Cl)cc3)C2=O)CC1 ZINC000096934428 562803900 /nfs/dbraw/zinc/80/39/00/562803900.db2.gz HPKUPTMZSBGTGE-REJZOPRKSA-N 1 0 629.632 6.292 1 30 KKEFRO C[N@@H+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934430 562803925 /nfs/dbraw/zinc/80/39/25/562803925.db2.gz ZHNXSOCCIFDPFM-REJZOPRKSA-N 1 0 581.707 6.502 1 30 KKEFRO N#Cc1cccc([C@H]2CC[C@@H](N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1 ZINC000101035858 562808830 /nfs/dbraw/zinc/80/88/30/562808830.db2.gz WVKGDXFNLLPPQP-UEVCKROQSA-N 1 0 518.555 5.343 1 30 KKEFRO O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000102257183 562813024 /nfs/dbraw/zinc/81/30/24/562813024.db2.gz SPOQEIILUHGCDB-ALHJQXIUSA-N 1 0 607.610 8.667 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC ZINC000102806995 562813334 /nfs/dbraw/zinc/81/33/34/562813334.db2.gz TUDPGFIDCKVNGY-VWDNVJOOSA-N 1 0 639.742 5.044 1 30 KKEFRO C=CCNC(=[NH2+])SCc1c(Br)c(Br)c(Br)c(Br)c1Br ZINC000103176219 562815085 /nfs/dbraw/zinc/81/50/85/562815085.db2.gz KTKWEKYMMDLPPN-UHFFFAOYSA-N 1 0 600.794 6.443 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+](C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000103228668 562818022 /nfs/dbraw/zinc/81/80/22/562818022.db2.gz QJPGJAYOABHBLI-BIZUNTBRSA-N 1 0 536.629 5.470 1 30 KKEFRO Cc1cc(C)c(Oc2cc(NC3CC[NH+](Cc4ccncc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103252378 562820429 /nfs/dbraw/zinc/82/04/29/562820429.db2.gz PVIQYTCZPZVYLU-UHFFFAOYSA-N 1 0 519.653 6.281 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c(Br)c2ccccc2c2ccccc21 ZINC000105353982 562825197 /nfs/dbraw/zinc/82/51/97/562825197.db2.gz QGDBWUCAILIVKX-MUUNZHRXSA-N 1 0 512.576 9.032 1 30 KKEFRO C=CC[N@H+](C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345173 562827959 /nfs/dbraw/zinc/82/79/59/562827959.db2.gz JQTUGUXQKTXVPW-VWLOTQADSA-N 1 0 573.495 5.405 1 30 KKEFRO CCN1c2ccc(OCCC[N@H+](CCn3ccc4ccccc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000144600638 562836444 /nfs/dbraw/zinc/83/64/44/562836444.db2.gz MGRLWDRGBXQTMU-UHFFFAOYSA-N 1 0 605.739 5.200 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(Br)ccc2C#N)n1 ZINC000148453021 562841333 /nfs/dbraw/zinc/84/13/33/562841333.db2.gz LDSNUNFFVNDAEF-UHFFFAOYSA-N 1 0 605.415 5.498 1 30 KKEFRO C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]([NH3+])[C@H]1OCCC#N ZINC000149317027 562842596 /nfs/dbraw/zinc/84/25/96/562842596.db2.gz LLNGTXPGUYSOTJ-MKHVAHMFSA-N 1 0 611.640 5.928 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614485 562848761 /nfs/dbraw/zinc/84/87/61/562848761.db2.gz WOHMJNKGVJONJX-CYCIHWDUSA-N 1 0 720.904 7.281 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614631 562848765 /nfs/dbraw/zinc/84/87/65/562848765.db2.gz WOHMJNKGVJONJX-FLDQOSJZSA-N 1 0 720.904 7.281 1 30 KKEFRO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(NC3CC[NH+](C)CC3)nc21 ZINC000166155083 562850354 /nfs/dbraw/zinc/85/03/54/562850354.db2.gz JLOIODCBUITWLH-UHFFFAOYSA-N 1 0 535.656 5.031 1 30 KKEFRO CC1=C(C)C(=O)C(CCCCCCCCCC[N@@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307500 562853814 /nfs/dbraw/zinc/85/38/14/562853814.db2.gz UQXOFUDSNGICLK-UHFFFAOYSA-N 1 0 568.802 7.817 1 30 KKEFRO CCCCCCCCCC(N[C@@H](C)CCC[NH+](CC)CC)=C1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O ZINC000169309215 562854233 /nfs/dbraw/zinc/85/42/33/562854233.db2.gz NTIINTRFSITALJ-NUZFVSJASA-N 1 0 549.797 5.207 1 30 KKEFRO CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(CC13CC4C[C@@](C)(C1)C[C@](C)(C4)C3)N[C@@H](C)CCC[NH+](CC)CC)C2=O ZINC000169310904 562854994 /nfs/dbraw/zinc/85/49/94/562854994.db2.gz MYGDKYJXOQETQJ-PVCUYVBKSA-N 1 0 613.884 5.843 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169323999 562857266 /nfs/dbraw/zinc/85/72/66/562857266.db2.gz NWNMVKAPUWLKJV-FMFFXOCNSA-N 1 0 548.640 5.696 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccc(CC)c(CC)c2)cc2ccc(C)cc21 ZINC000169333907 562859405 /nfs/dbraw/zinc/85/94/05/562859405.db2.gz JXRABGPBQCOMCT-KDXMTYKHSA-N 1 0 557.907 10.996 1 30 KKEFRO CCCCCCC[NH2+]C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000169335698 562859672 /nfs/dbraw/zinc/85/96/72/562859672.db2.gz CZBPDPPBWLGNCK-SANMLTNESA-N 1 0 524.549 8.047 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)sc21 ZINC000169336036 562859780 /nfs/dbraw/zinc/85/97/80/562859780.db2.gz WRXBCRUKZXAEST-AREMUKBSSA-N 1 0 542.151 10.003 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2ccsc21 ZINC000169336047 562859798 /nfs/dbraw/zinc/85/97/98/562859798.db2.gz FYLWGEHTDAHAPF-MHZLTWQESA-N 1 0 508.599 9.638 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc21 ZINC000169336115 562859805 /nfs/dbraw/zinc/85/98/05/562859805.db2.gz DJNRBLOHVNXOKJ-MGBGTMOVSA-N 1 0 524.189 9.445 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)cc2cc(Cl)c(OC)cc21 ZINC000169336145 562859827 /nfs/dbraw/zinc/85/98/27/562859827.db2.gz VKLFGVWOMFGAKZ-JGCGQSQUSA-N 1 0 558.634 10.098 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2sccc21 ZINC000169336959 562859893 /nfs/dbraw/zinc/85/98/93/562859893.db2.gz LNWUBILKFXJXGP-MHZLTWQESA-N 1 0 508.599 9.638 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2ccc(C)nc21 ZINC000169338253 562860222 /nfs/dbraw/zinc/86/02/22/562860222.db2.gz FNYKULLARYQNDO-GDLZYMKVSA-N 1 0 517.585 9.279 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21 ZINC000169338993 562860340 /nfs/dbraw/zinc/86/03/40/562860340.db2.gz LIOLHJLVWDMUJT-SSEXGKCCSA-N 1 0 536.122 9.941 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339318 562860372 /nfs/dbraw/zinc/86/03/72/562860372.db2.gz QPSLOQHVRJHCEX-SSEXGKCCSA-N 1 0 627.573 9.893 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc21 ZINC000169339428 562860374 /nfs/dbraw/zinc/86/03/74/562860374.db2.gz SFLKDEPPEMVLLO-PMERELPUSA-N 1 0 591.472 9.794 1 30 KKEFRO CCCCCCCNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349176 562862443 /nfs/dbraw/zinc/86/24/43/562862443.db2.gz JYYQGKNQYDNROW-ZBWWXOROSA-N 1 0 574.762 6.691 1 30 KKEFRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCC[NH3+])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000169350676 562862899 /nfs/dbraw/zinc/86/28/99/562862899.db2.gz PVWSDFWXQOAOCN-JYVVQSDUSA-N 1 0 540.833 6.183 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704479 562868980 /nfs/dbraw/zinc/86/89/80/562868980.db2.gz VHUHPVKIZSVHCA-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704473 562868988 /nfs/dbraw/zinc/86/89/88/562868988.db2.gz TVCOQJLDMYOURD-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC)cc3)C3C(=NOC)C2[C@H](c2ccc(OCC)cc2)[NH2+][C@@H]3c2ccc(OCC)cc2)cc1 ZINC000195311731 562871652 /nfs/dbraw/zinc/87/16/52/562871652.db2.gz RCWHLIRCAKNUBK-IFPRAJBUSA-N 1 0 649.832 7.988 1 30 KKEFRO N#C[C@H]1C[C@H]([NH+](CC2CC2)CC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221117835 562878794 /nfs/dbraw/zinc/87/87/94/562878794.db2.gz FNEOAJTXEMTWRJ-AAIMPIBUSA-N 1 0 500.569 5.100 1 30 KKEFRO CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H]([NH2+]CCCc4ccccc4)CC3)c(C#N)c3ccnn32)cc1 ZINC000253685094 562882866 /nfs/dbraw/zinc/88/28/66/562882866.db2.gz VPEHNYILLFMBPX-DIVCQZSQSA-N 1 0 522.697 6.602 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[NH3+])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299827875 562884247 /nfs/dbraw/zinc/88/42/47/562884247.db2.gz QAAQWQZKKCQYKY-GFIFCQANSA-N 1 0 554.816 5.831 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[NH3+])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299828566 562884499 /nfs/dbraw/zinc/88/44/99/562884499.db2.gz QRLKOHKZGCQOGW-QSKQWXGQSA-N 1 0 578.842 5.699 1 30 KKEFRO O=C(/C=C/c1ccc(Br)cc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299852812 562890967 /nfs/dbraw/zinc/89/09/67/562890967.db2.gz XWXQRYTZRMYODX-GKIFETFRSA-N 1 0 630.587 5.552 1 30 KKEFRO CC[NH+](CC)CC(C)(C)CN=C(Nc1c2ccc(Cl)cc2nc2ccc(OC)nc21)c1ccccc1 ZINC000299854577 562891409 /nfs/dbraw/zinc/89/14/09/562891409.db2.gz AFOGPCFYZNMGKY-UHFFFAOYSA-N 1 0 504.078 6.672 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)c(F)c4)CC3)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 ZINC000299863916 562893965 /nfs/dbraw/zinc/89/39/65/562893965.db2.gz QFOQRYVAEUDAOT-YLKZTIDBSA-N 1 0 706.959 8.493 1 30 KKEFRO 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)NC1CC[NH2+]CC1 ZINC000299868572 562895111 /nfs/dbraw/zinc/89/51/11/562895111.db2.gz RUMPDJFGRJNISV-JIAKDTHVSA-N 1 0 594.881 6.623 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=[NH2+])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000377817460 562896091 /nfs/dbraw/zinc/89/60/91/562896091.db2.gz SMVFXUCNDVZNJJ-WXKIYEEJSA-N 1 0 525.774 7.380 1 30 KKEFRO COc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1 ZINC000473090807 562897580 /nfs/dbraw/zinc/89/75/80/562897580.db2.gz PKYUVZKEQDQAGG-UHFFFAOYSA-N 1 0 506.625 6.662 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1 ZINC000473109173 562898454 /nfs/dbraw/zinc/89/84/54/562898454.db2.gz QHHGOEMDEWUDCB-HHHXNRCGSA-N 1 0 608.598 7.217 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccc5)cc4nc32)cc1 ZINC000473153405 562902013 /nfs/dbraw/zinc/90/20/13/562902013.db2.gz BIPYJSJOBVZGPF-PSXMRANNSA-N 1 0 758.924 6.841 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccn5)cc4nc32)cc1 ZINC000473154964 562902287 /nfs/dbraw/zinc/90/22/87/562902287.db2.gz NMOUVAOSEFAXBN-UUWRZZSWSA-N 1 0 759.912 6.236 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473156141 562902470 /nfs/dbraw/zinc/90/24/70/562902470.db2.gz SPMFYUMENBPTJV-GDLZYMKVSA-N 1 0 653.784 5.341 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCC)cc2)C1 ZINC000653708441 562907943 /nfs/dbraw/zinc/90/79/43/562907943.db2.gz FHJNAIXLULYIBS-UHFFFAOYSA-N 1 0 645.932 6.088 1 30 KKEFRO CC(C)O[C@H](CO)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000653724738 562908970 /nfs/dbraw/zinc/90/89/70/562908970.db2.gz HVYIAMBLIRZVRN-QHCPKHFHSA-N 1 0 586.684 5.485 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3ccccc32)cc1 ZINC000653791908 562912707 /nfs/dbraw/zinc/91/27/07/562912707.db2.gz LCFCIUGGTMGRLF-ZPGRZCPFSA-N 1 0 571.701 5.357 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccccc4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791943 562912708 /nfs/dbraw/zinc/91/27/08/562912708.db2.gz PGDSEUHFGXWWEG-VSJLXWSYSA-N 1 0 541.675 5.348 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791914 562912714 /nfs/dbraw/zinc/91/27/14/562912714.db2.gz LVASNZNBASBDIK-LJEWAXOPSA-N 1 0 591.735 6.501 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc43)cc21 ZINC000653845419 562915167 /nfs/dbraw/zinc/91/51/67/562915167.db2.gz UPYIDQGFWFRRPG-UHFFFAOYSA-N 1 0 548.727 6.492 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000653861149 562915970 /nfs/dbraw/zinc/91/59/70/562915970.db2.gz MIRTZWUKIXTZBG-UHFFFAOYSA-N 1 0 560.827 11.651 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](C[C@H]2CCc3cc4ccccc4cc3[C@@H]2CCCCCC[C@H](C=O)CCCO)NC2=[NH+]CC=C2)N1 ZINC000085510063 565134275 /nfs/dbraw/zinc/13/42/75/565134275.db2.gz KSULDEAOZAIQHQ-PNDLOWSBSA-N 1 0 640.849 6.086 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@]4(CC[C@H](C[NH2+]C)C4)[C@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C)[C@@]2(O)OC ZINC000085546121 565140972 /nfs/dbraw/zinc/14/09/72/565140972.db2.gz VACDHZVMNWSSSA-GFLHBCGISA-N 1 0 647.856 5.852 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@H](Cc4cc(O)c5c(c4)N[C@@H]([C@H](C)O)C=C5)NC(=[NH2+])NC4CCCCC4)CC3)s2)s1 ZINC000085592320 565147045 /nfs/dbraw/zinc/14/70/45/565147045.db2.gz RMHVMKBOCXZGIV-HUBMLRNZSA-N 1 0 670.945 7.789 1 30 biogenic,in-vitro KKEFRO CC[C@@H](CC=O)CC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC2CCCCC2)c(O)c(OC)c1 ZINC000085597074 565156661 /nfs/dbraw/zinc/15/66/61/565156661.db2.gz GUXNBSIJKHRTIG-UKVSSRBASA-N 1 0 607.792 6.696 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H]2[C@H]3[C@H](CCNC(N)=[NH2+])C=C4CC[C@@H](C)C[C@]42CC[C@H]3OC)c1 ZINC000085624977 565158316 /nfs/dbraw/zinc/15/83/16/565158316.db2.gz PSKSEOLWVYFSDI-WPOGGXHISA-N 1 0 605.864 7.106 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630538 565162921 /nfs/dbraw/zinc/16/29/21/565162921.db2.gz KUJGXROLRTYYAR-QURGRASLSA-N 1 0 632.845 8.441 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631147 565163742 /nfs/dbraw/zinc/16/37/42/565163742.db2.gz KPXPHVYJENOAMQ-OZZNJLPHSA-N 1 0 683.842 5.231 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@@]4(CC[C@H](C[NH2+]C)C4)[C@@H](CO)c4ccc5ccc(cc5c4)C[C@]13C)[C@]2(O)OC ZINC000103575676 565197820 /nfs/dbraw/zinc/19/78/20/565197820.db2.gz DLIJIDUPAINALW-KNFTWDGGSA-N 1 0 623.834 5.457 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771544 571814004 /nfs/dbraw/zinc/81/40/04/571814004.db2.gz BZZQDUJJXJCFBF-LLTACOQBSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C ZINC000100772947 571816961 /nfs/dbraw/zinc/81/69/61/571816961.db2.gz ULQXKOIGVXLOOC-KOYAFONPSA-N 1 0 500.684 5.703 1 30 endogenous,in-man KKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000015906409 717112112 /nfs/dbraw/zinc/11/21/12/717112112.db2.gz AZYVKUFRFDZGKF-DUYKSFNJSA-N 1 0 512.432 6.287 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccccc21 ZINC000038158724 717125616 /nfs/dbraw/zinc/12/56/16/717125616.db2.gz MERAXBYJOYQTOA-XTVLNTFCSA-N 1 0 617.898 9.708 1 30 KKEFRO COc1cc(CC[N+](C)(CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000102011162 717145172 /nfs/dbraw/zinc/14/51/72/717145172.db2.gz WQKAIODBSLFLBT-XBNPSBKESA-N 1 0 591.837 7.052 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000169352428 717156159 /nfs/dbraw/zinc/15/61/59/717156159.db2.gz ALMJCGGZFLDJGR-NHKHRBQYSA-O 1 0 550.805 5.400 1 30 KKEFRO CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000254216509 717170630 /nfs/dbraw/zinc/17/06/30/717170630.db2.gz JOXLPFKVQUAPFD-VOMIVTJOSA-N 1 0 514.300 6.813 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(CC)CC3)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 ZINC000299876630 717181842 /nfs/dbraw/zinc/18/18/42/717181842.db2.gz GAJTXKJCAZLPNN-HMUOLLLTSA-N 1 0 565.907 7.522 1 30 KKEFRO C=C1C[C@@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23C[C@@H](C[NH2+]CCC(C)C)C[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C ZINC000085547185 291893208 /nfs/dbraw/zinc/89/32/08/291893208.db2.gz QJLUHJQHXOXKFZ-WSPZONSKSA-N 1 0 525.862 8.060 1 30 biogenic,in-vitro KKEFRO CC1(C)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 ZINC000085543010 291915093 /nfs/dbraw/zinc/91/50/93/291915093.db2.gz BHOYQNMXDNWFSL-QISSZNFLSA-N 1 0 503.727 5.371 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](c1cccc(O)c1)[C@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)=O)CO ZINC000085624951 291918218 /nfs/dbraw/zinc/91/82/18/291918218.db2.gz TYJCDRZFQHJTHZ-DZWVKYSISA-N 1 0 701.905 5.926 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](c1cccc(O)c1)[C@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)C ZINC000085625013 291918967 /nfs/dbraw/zinc/91/89/67/291918967.db2.gz YUUOLVGCKKDZHH-OAIUQKPKSA-N 1 0 671.923 7.631 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H]1CC#CC[C@H](C)CC[C@@H]2[C@@H](COC)CC[C@@H]1NC(N)=[NH2+])CCO ZINC000085624905 291945162 /nfs/dbraw/zinc/94/51/62/291945162.db2.gz LSEAWIUZAVEBIR-FGNPWEKOSA-N 1 0 659.912 6.143 1 30 biogenic,in-vitro KKEFRO C[NH2+][C@@H]1C=Cc2c(c(O)cc3c2[C@H]2Oc4c(ccc5c4[C@@]4(CC[C@@H](C4)Cc4ccc(N)nc4C#CC3)Cc3cc(O)cc(OCO)c3-5)[C@@H]2COC(C)=O)OC1 ZINC000085568264 291956355 /nfs/dbraw/zinc/95/63/55/291956355.db2.gz MAYSSMDRNQVMKP-YHKKAUESSA-N 1 0 741.841 5.589 1 30 biogenic,in-vitro KKEFRO COC[C@H](CCCNC(N)=[NH2+])Cc1cc(CCC(=O)C=CCCC2CCCC2)cc(OC2CCCC2)c1O ZINC000085625110 291963147 /nfs/dbraw/zinc/96/31/47/291963147.db2.gz NRRWMLAXLMWHFR-DUCFUSIYSA-N 1 0 527.750 5.601 1 30 biogenic,in-vitro KKEFRO COc1cc(O)cc2c1-c1ccc3c4c1[C@@]1(CC[C@@H](C1)Cc1ccc(N)nc1C#CCc1cc(O)c(OCC[NH2+]CCC(C)C)cc1[C@@H](O4)[C@H]3COC(C)=O)C2 ZINC000085568314 291971625 /nfs/dbraw/zinc/97/16/25/291971625.db2.gz SWJUTNXHZSDEPU-UHFAMSPQSA-N 1 0 757.928 7.290 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCC[n+]1ccc(C[C@H](O)c2c(C)[nH]c3ccccc32)c2ccccc21 ZINC000072136168 553644321 /nfs/dbraw/zinc/64/43/21/553644321.db2.gz DQTKPCZNHPWCBC-DHUJRADRSA-N 1 0 527.817 9.674 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+](C)C)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003817398 561683035 /nfs/dbraw/zinc/68/30/35/561683035.db2.gz LPEAGSAYLJMKRG-RBBKRZOGSA-N 1 0 519.505 6.491 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000003976619 561692052 /nfs/dbraw/zinc/69/20/52/561692052.db2.gz NNARXJVWUPPZIP-UUWRZZSWSA-N 1 0 634.799 5.853 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCC[N@H+](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559848 561719707 /nfs/dbraw/zinc/71/97/07/561719707.db2.gz MXWHSGSOZDOVLL-OAHLLOKOSA-N 1 0 501.414 5.895 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCCC[N@@H+]4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559846 561719738 /nfs/dbraw/zinc/71/97/38/561719738.db2.gz QSBWHISTPSABIV-INIZCTEOSA-N 1 0 501.414 6.037 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000013609450 561721861 /nfs/dbraw/zinc/72/18/61/561721861.db2.gz LCDBKVBITYDADF-DHZHZOJOSA-N 1 0 521.621 5.884 1 30 KKEFRO CCCC[NH2+]Cc1ccc(-c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3s2)cc1 ZINC000013644815 561722540 /nfs/dbraw/zinc/72/25/40/561722540.db2.gz ZXHOZPKLIGJOGN-UHFFFAOYSA-N 1 0 511.478 7.784 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801991 561730717 /nfs/dbraw/zinc/73/07/17/561730717.db2.gz NUJJYZALQUTYDX-MUUNZHRXSA-N 1 0 522.636 6.885 1 30 KKEFRO O[C@@]1(C2(CCC#CC[NH+]3CCCCC3)SCCCS2)c2ccccc2Sc2ccc(Cl)cc21 ZINC000013821779 561732772 /nfs/dbraw/zinc/73/27/72/561732772.db2.gz VTRKHXLFFNTMQV-MHZLTWQESA-N 1 0 516.197 6.876 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccccc2)O1 ZINC000014089805 561736306 /nfs/dbraw/zinc/73/63/06/561736306.db2.gz CDJQELCLCIEKFR-ROJLCIKYSA-N 1 0 504.820 8.554 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCCCC[n+]2cccc3ccccc32)O1 ZINC000014089839 561736326 /nfs/dbraw/zinc/73/63/26/561736326.db2.gz SLYVAOXOXMLXLZ-GIWKVKTRSA-N 1 0 554.880 9.707 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000014089799 561736337 /nfs/dbraw/zinc/73/63/37/561736337.db2.gz ILABSWSLHAPZFK-DGPALRBDSA-N 1 0 524.832 8.142 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090066 561736445 /nfs/dbraw/zinc/73/64/45/561736445.db2.gz BXILGNWOCKHQPL-YTMVLYRLSA-N 1 0 503.748 6.975 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090049 561736460 /nfs/dbraw/zinc/73/64/60/561736460.db2.gz ADBZQEHOWMTDKJ-CDZUIXILSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243625 561738387 /nfs/dbraw/zinc/73/83/87/561738387.db2.gz DOVXQCUOJVSELH-JSOSNVBQSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243698 561738398 /nfs/dbraw/zinc/73/83/98/561738398.db2.gz CVIGDFVOFKMITI-XZWHSSHBSA-O 1 0 592.798 6.038 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947390 561744696 /nfs/dbraw/zinc/74/46/96/561744696.db2.gz FIGDFKBRWHQHDX-FSGOGVSDSA-N 1 0 618.727 6.508 1 30 KKEFRO CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCC[NH+](CC)CC ZINC000017596175 561756962 /nfs/dbraw/zinc/75/69/62/561756962.db2.gz DGHXUMSQNLXSSR-MGBGTMOVSA-N 1 0 560.691 5.815 3 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH+](C)CC5)cn4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357893 561761966 /nfs/dbraw/zinc/76/19/66/561761966.db2.gz IBRPSHUYWHRYQA-UHFFFAOYSA-N 1 0 539.492 6.036 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCN(CCO)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357931 561761978 /nfs/dbraw/zinc/76/19/78/561761978.db2.gz ADOFRAKFUNLXFZ-UHFFFAOYSA-N 1 0 562.501 5.942 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258670 561775313 /nfs/dbraw/zinc/77/53/13/561775313.db2.gz AZJXZOMJEDHZHJ-ZYLDTYPQSA-N 1 0 699.507 6.127 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275319 561778026 /nfs/dbraw/zinc/77/80/26/561778026.db2.gz HVCQOFNIKZRLKI-HKBQPEDESA-N 1 0 547.721 6.246 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386815 561784697 /nfs/dbraw/zinc/78/46/97/561784697.db2.gz RLOWWIPAZLWNRL-TUAVJWHBSA-N 1 0 711.575 7.354 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394054 561786351 /nfs/dbraw/zinc/78/63/51/561786351.db2.gz CBVMBZMUENWLBJ-BGOYLOHUSA-N 1 0 713.547 5.935 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393724 561786429 /nfs/dbraw/zinc/78/64/29/561786429.db2.gz BGMAFASBOCNMKL-GEHQHLTISA-N 1 0 600.431 6.971 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394498 561786579 /nfs/dbraw/zinc/78/65/79/561786579.db2.gz BZWOCMMJHXYQGW-STDMRBIISA-N 1 0 662.502 8.546 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394888 561786710 /nfs/dbraw/zinc/78/67/10/561786710.db2.gz FRVGAQVTZNXIME-VEBIXGAZSA-N 1 0 659.442 6.530 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CC[NH2+]CC1)c1ccc(Cl)c(Cl)c1 ZINC000026397043 561787244 /nfs/dbraw/zinc/78/72/44/561787244.db2.gz SVJLECBANPOFKI-IAWKENMTSA-N 1 0 586.404 6.629 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396909 561787280 /nfs/dbraw/zinc/78/72/80/561787280.db2.gz QKYWAGUMOSICDJ-SHEWDAGVSA-N 1 0 719.554 7.980 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)NC[C@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398380 561787681 /nfs/dbraw/zinc/78/76/81/561787681.db2.gz FXBKCVLPAPTQEU-HHRVPWHMSA-N 1 0 727.574 6.637 1 30 KKEFRO C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026501828 561795708 /nfs/dbraw/zinc/79/57/08/561795708.db2.gz SNHKGAGBSVQBFE-LJAQVGFWSA-N 1 0 619.788 5.251 1 30 KKEFRO C#CCCCn1c2ccccc2c2cc[n+]3nc(-c4cccc5ccccc54)c(-c4cccc5ccccc54)cc3c21 ZINC000026578738 561803643 /nfs/dbraw/zinc/80/36/43/561803643.db2.gz GTHIQUWXEHRDFQ-UHFFFAOYSA-N 1 0 538.674 8.982 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C#N)c2ccccc12 ZINC000026665988 561811301 /nfs/dbraw/zinc/81/13/01/561811301.db2.gz ZLSSXJHMWSZUNA-FVAKWTEMSA-N 1 0 632.657 7.881 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026831115 561822944 /nfs/dbraw/zinc/82/29/44/561822944.db2.gz ZEZTUVDVWYRRGY-UUWRZZSWSA-N 1 0 581.717 6.582 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@](C)(Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026832762 561823345 /nfs/dbraw/zinc/82/33/45/561823345.db2.gz BZHHPFLVFONUOE-UMSFTDKQSA-N 1 0 536.720 6.674 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@](C)(c2ccccc2)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835413 561824095 /nfs/dbraw/zinc/82/40/95/561824095.db2.gz MJDPZVNLAHDUND-WEZIJMHWSA-N 1 0 588.774 5.354 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2ncc3ccccc32)c2ccccc2)CC1 ZINC000026839537 561825468 /nfs/dbraw/zinc/82/54/68/561825468.db2.gz QKPNJCLNLINBDN-LJAQVGFWSA-N 1 0 567.690 6.408 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840559 561825689 /nfs/dbraw/zinc/82/56/89/561825689.db2.gz NFDWHZURYHOESQ-BVGRYSDNSA-N 1 0 668.238 6.747 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027090494 561837158 /nfs/dbraw/zinc/83/71/58/561837158.db2.gz VYZQLZKVCPPAOL-AVWJOMLHSA-N 1 0 548.049 6.798 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCCC1)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091598 561837327 /nfs/dbraw/zinc/83/73/27/561837327.db2.gz QJPGIDVTIDRRCB-LNQVIWEKSA-N 1 0 532.899 6.594 1 30 KKEFRO CC[NH+](CC)CCCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027096717 561838094 /nfs/dbraw/zinc/83/80/94/561838094.db2.gz KOMMHJQWWJLEMM-UBUDYSEMSA-N 1 0 518.916 7.129 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027097955 561838203 /nfs/dbraw/zinc/83/82/03/561838203.db2.gz HPKCFBBXVSMUKQ-UHFFFAOYSA-N 1 0 635.740 6.108 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(CC(C)(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109353 561841013 /nfs/dbraw/zinc/84/10/13/561841013.db2.gz AMVRDBMMKMRVFU-BHVANESWSA-N 1 0 647.838 7.174 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CCC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110005 561841392 /nfs/dbraw/zinc/84/13/92/561841392.db2.gz WRGOVJUBIUQBCN-GDLZYMKVSA-N 1 0 569.702 7.021 1 30 KKEFRO Cn1cncc1[C@@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1 ZINC000027329540 561854458 /nfs/dbraw/zinc/85/44/58/561854458.db2.gz OJEWQHUSLNOLBT-VWLOTQADSA-N 1 0 583.273 5.905 1 30 KKEFRO C[NH2+]Cc1[nH]nnc1CN1CCO[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1 ZINC000027429196 561858960 /nfs/dbraw/zinc/85/89/60/561858960.db2.gz GSEXKIPDORFXEH-ILFDSTAHSA-N 1 0 561.502 5.378 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1 ZINC000027518247 561862089 /nfs/dbraw/zinc/86/20/89/561862089.db2.gz KBPNMQPYRYNDHB-VWLOTQADSA-N 1 0 594.015 6.867 1 30 KKEFRO CN(C[C@H](c1ccc(F)c(Cl)c1)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027518543 561862436 /nfs/dbraw/zinc/86/24/36/561862436.db2.gz XISNOFDWXKRFRH-AREMUKBSSA-N 1 0 608.042 7.209 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(F)cccc3C(F)(F)F)CC2)CC1 ZINC000027519992 561863411 /nfs/dbraw/zinc/86/34/11/561863411.db2.gz XBGWFPDHOIKUGB-NQUVTRGKSA-N 1 0 598.479 6.755 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Br)c[n+]([O-])cc3Br)CC2)CC1 ZINC000027520281 561863417 /nfs/dbraw/zinc/86/34/17/561863417.db2.gz GBZPWPDNOXXZSC-KRUMMXJUSA-N 1 0 687.271 5.755 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1 ZINC000027520893 561863775 /nfs/dbraw/zinc/86/37/75/561863775.db2.gz RHCLUWBDZMYHPR-QLTSDVKISA-N 1 0 671.272 6.517 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC2)CC1 ZINC000027521630 561864141 /nfs/dbraw/zinc/86/41/41/561864141.db2.gz NGPXNGHDMCPSGE-BGDIREAQSA-N 1 0 610.519 6.022 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\Oc3ccccc3)c3ccc(Br)cc3)CC2)CC1 ZINC000027522924 561864652 /nfs/dbraw/zinc/86/46/52/561864652.db2.gz YPMFIWOXCFWBQO-LLZINOMRSA-N 1 0 588.590 7.256 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555395 561869386 /nfs/dbraw/zinc/86/93/86/561869386.db2.gz LFGRTEFPFZAVNT-YNCDYFNQSA-N 1 0 697.548 7.138 1 30 KKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C ZINC000027712552 561879874 /nfs/dbraw/zinc/87/98/74/561879874.db2.gz QIZZGWXUNBAICW-UETOGOEVSA-N 1 0 537.626 6.358 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN3OC4(C[C@H]3[C@@H]2c2ccccc2)CCCCC4)CC1 ZINC000027738609 561882223 /nfs/dbraw/zinc/88/22/23/561882223.db2.gz OODATDPYEDGHAS-JWBZKWLISA-N 1 0 588.749 6.306 1 30 KKEFRO CN(C/C(=N\OCc1c[nH]cn1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888737 561889729 /nfs/dbraw/zinc/88/97/29/561889729.db2.gz IKHGNAJUVAULNG-BTYQQBFDSA-N 1 0 708.518 7.319 1 30 KKEFRO CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896181 561890291 /nfs/dbraw/zinc/89/02/91/561890291.db2.gz GRYTVECEMJBDQH-DLQAREQWSA-N 1 0 691.540 9.098 1 30 KKEFRO CN(C/C(=N\OCC(C)(C)O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897211 561890375 /nfs/dbraw/zinc/89/03/75/561890375.db2.gz NVTYJPSTYQULRG-RUEZRPTRSA-N 1 0 700.535 7.167 1 30 KKEFRO CN(C/C(=N\OCCC[S@](C)=O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903907 561891333 /nfs/dbraw/zinc/89/13/33/561891333.db2.gz VWROPOCOVOHGMQ-CYVOCSDXSA-N 1 0 732.602 7.164 1 30 KKEFRO N#Cc1ccc(-c2cc(C3CC[NH+](C[C@H]4C[N@@H+]([C@@H](C(=O)[O-])C5CCCCC5)C[C@@H]4c4ccccc4)CC3)[nH]n2)cc1 ZINC000028010432 561896260 /nfs/dbraw/zinc/89/62/60/561896260.db2.gz YLNKIGCUCCEUNE-AARCXHMLSA-N 1 0 551.735 5.877 1 30 KKEFRO CCn1nc(Cc2ccc(C#N)cc2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028087544 561899357 /nfs/dbraw/zinc/89/93/57/561899357.db2.gz JLBKIRLQWICEER-FFPQSLRISA-N 1 0 611.806 6.433 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncc(-c5ccccc5)s4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028112359 561903268 /nfs/dbraw/zinc/90/32/68/561903268.db2.gz BXBBCTASDUZGMZ-JXMROGBWSA-N 1 0 627.195 7.843 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028112365 561903280 /nfs/dbraw/zinc/90/32/80/561903280.db2.gz YAWRCBHLRDCILP-DHZHZOJOSA-N 1 0 641.222 8.233 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028113791 561903459 /nfs/dbraw/zinc/90/34/59/561903459.db2.gz SEBXYMBDVHCYBM-JXMROGBWSA-N 1 0 607.114 7.086 1 30 KKEFRO COCC[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028116740 561903759 /nfs/dbraw/zinc/90/37/59/561903759.db2.gz RKYOBOGLUSDEKD-UHFFFAOYSA-N 1 0 537.491 6.334 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028117424 561903935 /nfs/dbraw/zinc/90/39/35/561903935.db2.gz JSFBWAVHVHBINF-BKUMGXLKSA-N 1 0 582.104 7.025 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028118904 561904245 /nfs/dbraw/zinc/90/42/45/561904245.db2.gz BJAGGLCSYNEXDA-DHZHZOJOSA-N 1 0 546.675 5.868 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119804 561904399 /nfs/dbraw/zinc/90/43/99/561904399.db2.gz TZPIFYXBGQBABB-AATRIKPKSA-N 1 0 590.511 7.191 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028125472 561904908 /nfs/dbraw/zinc/90/49/08/561904908.db2.gz XOYJBTWSRNRWGI-DHZHZOJOSA-N 1 0 556.066 6.537 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028125478 561904938 /nfs/dbraw/zinc/90/49/38/561904938.db2.gz MSNUOLHOXQPCSP-RMKNXTFCSA-N 1 0 608.501 7.330 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+](C)CCO ZINC000028126869 561905064 /nfs/dbraw/zinc/90/50/64/561905064.db2.gz XQMZYPWMBLSXOO-JXMROGBWSA-N 1 0 586.092 5.900 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccccc1 ZINC000028254766 561911310 /nfs/dbraw/zinc/91/13/10/561911310.db2.gz YSFINLYTSOFMBD-UHFFFAOYSA-N 1 0 631.625 7.737 1 30 KKEFRO COc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)cc1C[NH+]1CCCC1 ZINC000028254979 561911349 /nfs/dbraw/zinc/91/13/49/561911349.db2.gz SNULZHHHBHACGN-UHFFFAOYSA-N 1 0 519.959 5.555 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2cc(-c3ccccc3)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OC ZINC000028255019 561911356 /nfs/dbraw/zinc/91/13/56/561911356.db2.gz WSNNGRAMGBKIJU-UHFFFAOYSA-N 1 0 536.467 6.370 1 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCCC[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028456247 561923815 /nfs/dbraw/zinc/92/38/15/561923815.db2.gz LWOMEPYLSGEMDX-SSEXGKCCSA-N 1 0 547.099 5.028 1 30 KKEFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2C(F)(F)F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028474073 561927484 /nfs/dbraw/zinc/92/74/84/561927484.db2.gz CVZGGNQLNCMYMC-QHCPKHFHSA-N 1 0 551.462 5.602 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)OCCC[N@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638042 561941950 /nfs/dbraw/zinc/94/19/50/561941950.db2.gz OCWASZFSWWCNNN-RWYGWLOXSA-N 1 0 681.874 7.252 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)OCCC[NH2+]CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028639090 561942448 /nfs/dbraw/zinc/94/24/48/561942448.db2.gz VGEKEIBWNPKEKN-DIPNUNPCSA-N 1 0 610.751 6.978 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649900 561945677 /nfs/dbraw/zinc/94/56/77/561945677.db2.gz BLXNLULPHFNVHO-ZLZBJJAKSA-N 1 0 511.085 6.814 1 30 KKEFRO COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CC[NH+](Cc4ccc(-c5cccc(N(C)CCC#N)c5)cc4)CC3)C2=O)c1 ZINC000028704538 561948648 /nfs/dbraw/zinc/94/86/48/561948648.db2.gz RTZVESTWCBELHS-UHFFFAOYSA-N 1 0 631.752 6.855 1 30 KKEFRO CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[n+]1cn(CCC#N)c2[nH]cnc(=NOCc3ccccc3)c21 ZINC000028816588 561964399 /nfs/dbraw/zinc/96/43/99/561964399.db2.gz XIZOQBFIVXNCCC-VUYPHWQYSA-N 1 0 567.802 8.322 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000028888028 561977945 /nfs/dbraw/zinc/97/79/45/561977945.db2.gz ZJDFSJYCAFMEGH-UHFFFAOYSA-N 1 0 524.452 5.163 1 30 in-vivo KKEFRO CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1 ZINC000029039588 561990134 /nfs/dbraw/zinc/99/01/34/561990134.db2.gz WWXGDXAFNGFFSZ-MFMCTBQISA-N 1 0 580.647 5.732 1 30 KKEFRO N#Cc1cc(-c2ccccc2)c(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)nc1N ZINC000029127013 561999403 /nfs/dbraw/zinc/99/94/03/561999403.db2.gz SUBGOBRHJSIFTB-UHFFFAOYSA-N 1 0 500.606 5.350 1 30 KKEFRO CO/N=C(\COCc1ccc(-c2ccccc2)cc1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225778 562008124 /nfs/dbraw/zinc/00/81/24/562008124.db2.gz GSAVCHSPAMSPRY-JFXZBNHQSA-N 1 0 617.617 8.337 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(N2CCCC2)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226612 562008363 /nfs/dbraw/zinc/00/83/63/562008363.db2.gz FXNGKZKTNZFAQF-MLBFFKEPSA-N 1 0 652.667 6.529 1 30 KKEFRO CO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226656 562008409 /nfs/dbraw/zinc/00/84/09/562008409.db2.gz TUUDVKRGCJZJKQ-SIOVRBQWSA-N 1 0 690.512 7.921 1 30 KKEFRO C[N@@H+](CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000029328732 562013652 /nfs/dbraw/zinc/01/36/52/562013652.db2.gz NDGBGLDFBGLFHX-UHFFFAOYSA-N 1 0 545.839 7.302 1 30 KKEFRO CO/N=C(\CN(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227027 562008499 /nfs/dbraw/zinc/00/84/99/562008499.db2.gz SNOAWNVDDANLMI-BVZFTRBUSA-N 1 0 720.538 8.622 1 30 KKEFRO CO/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229391 562009056 /nfs/dbraw/zinc/00/90/56/562009056.db2.gz ORMFBQJKAWHTKC-MXINBQMYSA-N 1 0 677.513 8.708 1 30 KKEFRO COc1ccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029336308 562014445 /nfs/dbraw/zinc/01/44/45/562014445.db2.gz ZSQFSTDZUWZQEM-IZLXSDGUSA-N 1 0 543.737 5.194 1 30 KKEFRO CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000034801613 562041237 /nfs/dbraw/zinc/04/12/37/562041237.db2.gz URPKPLOGQTWZLC-LJAQVGFWSA-N 1 0 567.756 5.230 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N2CCN(C)CC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324391 562055321 /nfs/dbraw/zinc/05/53/21/562055321.db2.gz DQBXATGXVPKBRP-BGVKPSKSSA-N 1 0 589.596 5.962 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1ccc(F)c(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000036323973 562055346 /nfs/dbraw/zinc/05/53/46/562055346.db2.gz GEZMPNGCDQGWGD-VWLOTQADSA-N 1 0 577.560 6.353 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)C[C@@H]2CCC(=O)N2C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324466 562055473 /nfs/dbraw/zinc/05/54/73/562055473.db2.gz UOBQZHSGRBSFHI-NFXZAXJRSA-N 1 0 560.554 6.808 1 30 KKEFRO CCCCCCCCCCCCCCCCOCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1 ZINC000036331678 562056809 /nfs/dbraw/zinc/05/68/09/562056809.db2.gz GVVGMZSBJRTHSU-UHFFFAOYSA-N 1 0 547.801 6.994 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000036331727 562056938 /nfs/dbraw/zinc/05/69/38/562056938.db2.gz BSYWZJPBCTYXFK-CZNDPXEESA-O 1 0 618.880 7.624 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351635 562058800 /nfs/dbraw/zinc/05/88/00/562058800.db2.gz UVYVBHRVDZYTBQ-UHFFFAOYSA-N 1 0 593.093 7.095 1 30 KKEFRO CC(C)[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351789 562059106 /nfs/dbraw/zinc/05/91/06/562059106.db2.gz QPKIOUVNRZQJNY-YTTGMZPUSA-N 1 0 561.557 7.190 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN5CC[NH+](C)CC5)cn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858222 562061752 /nfs/dbraw/zinc/06/17/52/562061752.db2.gz QZNLPUUGKSRTEL-UHFFFAOYSA-N 1 0 587.511 5.716 1 30 KKEFRO CC1=C(CCCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858536 562062043 /nfs/dbraw/zinc/06/20/43/562062043.db2.gz ARLUBRHFIKAWOY-UHFFFAOYSA-N 1 0 685.818 5.302 1 30 KKEFRO CC1=C(CCCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000037858545 562062052 /nfs/dbraw/zinc/06/20/52/562062052.db2.gz BXWOVSOBFFJOEW-UHFFFAOYSA-N 1 0 667.847 6.281 1 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146288 562065204 /nfs/dbraw/zinc/06/52/04/562065204.db2.gz MSDMSQHOLOYMKR-QMRLHJCVSA-N 1 0 600.767 6.685 3 30 KKEFRO CCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000038152572 562067275 /nfs/dbraw/zinc/06/72/75/562067275.db2.gz DKTOPUGJRNETQW-UHFFFAOYSA-N 1 0 516.686 6.136 1 30 KKEFRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCC[N+](C)(C)C)NC(=O)C(C)(C)C ZINC000038156713 562068405 /nfs/dbraw/zinc/06/84/05/562068405.db2.gz GXPJHHDJSASLRO-GCRBEQRPSA-O 1 0 512.800 5.568 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1csc[n+]1CC)C(C)=O)OC ZINC000038157214 562068479 /nfs/dbraw/zinc/06/84/79/562068479.db2.gz JQDOHSOAHIHWNS-PMERELPUSA-O 1 0 612.898 7.543 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157312 562068698 /nfs/dbraw/zinc/06/86/98/562068698.db2.gz YCMUQJBDFXBYEM-ZQWAWDFXSA-N 1 0 620.852 6.530 1 30 KKEFRO CCCCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157358 562068786 /nfs/dbraw/zinc/06/87/86/562068786.db2.gz OMKBLZLUKJRMIL-XDFJSJKPSA-N 1 0 552.886 8.922 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000038157364 562068819 /nfs/dbraw/zinc/06/88/19/562068819.db2.gz ALEBAPAAKCIABV-LOYHVIPDSA-N 1 0 526.848 7.852 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000038157363 562068829 /nfs/dbraw/zinc/06/88/29/562068829.db2.gz ALEBAPAAKCIABV-KYJUHHDHSA-N 1 0 526.848 7.852 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157401 562068879 /nfs/dbraw/zinc/06/88/79/562068879.db2.gz DBAVXLWRIXGFKJ-LQJZCPKCSA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1 ZINC000038157411 562068989 /nfs/dbraw/zinc/06/89/89/562068989.db2.gz QHGXNFJAMNNEHE-XLJNKUFUSA-N 1 0 591.854 7.992 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157414 562069008 /nfs/dbraw/zinc/06/90/08/562069008.db2.gz HJWVAXWJUQTOOJ-SMCANUKXSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(CCc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157451 562069024 /nfs/dbraw/zinc/06/90/24/562069024.db2.gz ZOEZHFSSMOIXBF-ZQWAWDFXSA-N 1 0 575.855 7.425 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(CCc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157452 562069051 /nfs/dbraw/zinc/06/90/51/562069051.db2.gz ZOEZHFSSMOIXBF-WEZIJMHWSA-N 1 0 575.855 7.425 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157484 562069154 /nfs/dbraw/zinc/06/91/54/562069154.db2.gz DVDLYPMCQFLVSZ-ACHIHNKUSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157469 562069156 /nfs/dbraw/zinc/06/91/56/562069156.db2.gz LYOKDIFTAATQLG-CONSDPRKSA-N 1 0 508.877 9.279 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157482 562069157 /nfs/dbraw/zinc/06/91/57/562069157.db2.gz DVDLYPMCQFLVSZ-AJQTZOPKSA-N 1 0 566.913 8.822 1 30 KKEFRO CC[NH+](CC)CCN1CCC2(C[C@@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157830 562069611 /nfs/dbraw/zinc/06/96/11/562069611.db2.gz HTKIJSNZEHJCRA-XIFFEERXSA-N 1 0 589.681 7.373 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CCc3nc4c(ccc(F)c4Cl)[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157879 562069808 /nfs/dbraw/zinc/06/98/08/562069808.db2.gz RAPFUDAFTSNEIN-SSEXGKCCSA-N 1 0 563.120 8.523 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157917 562069880 /nfs/dbraw/zinc/06/98/80/562069880.db2.gz LYRXVDROYYSQFE-UHFFFAOYSA-N 1 0 564.627 6.845 1 30 KKEFRO CCCCCCCCCCCCCCCCOCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158891 562070230 /nfs/dbraw/zinc/07/02/30/562070230.db2.gz ARROPNVBRVNBDM-UHFFFAOYSA-N 1 0 551.858 7.710 1 30 KKEFRO CCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158900 562070239 /nfs/dbraw/zinc/07/02/39/562070239.db2.gz UGNVEHJQFRQIIR-UHFFFAOYSA-N 1 0 503.792 8.521 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158910 562070273 /nfs/dbraw/zinc/07/02/73/562070273.db2.gz GKDALNVDVLRDAL-UHFFFAOYSA-O 1 0 592.842 7.093 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(N(Cc2cccc(C[n+]3csc(C)c3)c2)C(C)=O)cc1 ZINC000038159125 562070295 /nfs/dbraw/zinc/07/02/95/562070295.db2.gz HZWNLCSDIZZPEI-UHFFFAOYSA-N 1 0 549.845 9.025 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(OC)ccc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1 ZINC000038159122 562070311 /nfs/dbraw/zinc/07/03/11/562070311.db2.gz JXHRWNKHTSJRDS-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1 ZINC000038159135 562070457 /nfs/dbraw/zinc/07/04/57/562070457.db2.gz OTCGGIWJPCQYAC-UHFFFAOYSA-O 1 0 535.818 8.402 1 30 KKEFRO Cc1cc2c(cc1OCCC[NH+]1C[C@@H](C)C[C@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040891628 562082690 /nfs/dbraw/zinc/08/26/90/562082690.db2.gz HSAXWQYNUDKUQV-ROUUACIJSA-N 1 0 500.672 6.097 1 30 KKEFRO Cc1cc2c(cc1OCCC[NH+]1C[C@H](C)C[C@@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040891629 562082747 /nfs/dbraw/zinc/08/27/47/562082747.db2.gz HSAXWQYNUDKUQV-QZTJIDSGSA-N 1 0 500.672 6.097 1 30 KKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCCC4)ccc32)cc1Cl ZINC000040938517 562085469 /nfs/dbraw/zinc/08/54/69/562085469.db2.gz GRHOYOOWROAODJ-QHHAFSJGSA-N 1 0 515.086 6.887 1 30 KKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCC([NH+]3CCCC3)CC2)cc1 ZINC000040972543 562086958 /nfs/dbraw/zinc/08/69/58/562086958.db2.gz FLWBAZOREVFEAD-UHFFFAOYSA-N 1 0 520.681 6.093 1 30 KKEFRO CC1=C2C[C@@]34[C@H]5C[C@@H]6CC[C@@H]7[N@@H+]5[C@]75CC[C@@H](CCCO)[C@H]5CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)C[C@]41CCC[C@H]61 ZINC000103524297 560051258 /nfs/dbraw/zinc/05/12/58/560051258.db2.gz YCJAREPSSLDGKD-MZXZLWEYSA-N 1 0 513.810 7.507 1 30 biogenic,in-vitro KKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@H]3CC[C@@H]1Cc1ccccc1 ZINC000085543145 560071163 /nfs/dbraw/zinc/07/11/63/560071163.db2.gz OLNDRLNKZYCJDF-KMRWILQKSA-N 1 0 513.722 5.423 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](C=Cc1cccc(CC=O)c1)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510251 560073970 /nfs/dbraw/zinc/07/39/70/560073970.db2.gz XCQISYRKRAKNBM-HUDGTZRMSA-N 1 0 534.725 5.467 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCCCC[NH+]1CCN(C[C@@H](O)COc2cccc3ncccc32)CC1 ZINC000043226367 562647141 /nfs/dbraw/zinc/64/71/41/562647141.db2.gz ICWVTASNTBKYSK-WJOKGBTCSA-N 1 0 539.849 7.854 1 30 KKEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCC(=O)OCc1ccccc1 ZINC000043328048 562647854 /nfs/dbraw/zinc/64/78/54/562647854.db2.gz GKVLRYZVOFSXSK-NSOVKSMOSA-N 1 0 529.766 5.646 1 30 KKEFRO CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1 ZINC000043334955 562647877 /nfs/dbraw/zinc/64/78/77/562647877.db2.gz CSLYGYKGVZKOAV-UHFFFAOYSA-N 1 0 534.682 6.811 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000043352656 562647970 /nfs/dbraw/zinc/64/79/70/562647970.db2.gz ZQLWHNQSPBQPNX-HZFUHODCSA-O 1 0 536.778 5.010 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043422728 562648455 /nfs/dbraw/zinc/64/84/55/562648455.db2.gz MUORBRFGLQXDCE-CWTKIQHKSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1 ZINC000044201659 562652554 /nfs/dbraw/zinc/65/25/54/562652554.db2.gz IDNDJWRZKDADPM-UHFFFAOYSA-N 1 0 511.727 7.276 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc3cc(C)ccc3n2C)c(Cl)c1 ZINC000044305010 562653272 /nfs/dbraw/zinc/65/32/72/562653272.db2.gz GDOGCAWCCAFUQV-UHFFFAOYSA-N 1 0 586.165 7.222 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)[NH2+][C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044305139 562653347 /nfs/dbraw/zinc/65/33/47/562653347.db2.gz LJXFLWBQBDJZEQ-SGKSMGLDSA-N 1 0 573.736 8.800 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000044352165 562655006 /nfs/dbraw/zinc/65/50/06/562655006.db2.gz NKOJMDRKLJSOJR-JTHBVZDNSA-N 1 0 608.095 5.357 1 30 KKEFRO CCCCCCCCOc1ccc(CCCN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000044352350 562655079 /nfs/dbraw/zinc/65/50/79/562655079.db2.gz BIGPTRVXAMHTAF-UHFFFAOYSA-N 1 0 553.835 8.564 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+](C)C)c(OC)cc32)cc1Cl ZINC000044406560 562656903 /nfs/dbraw/zinc/65/69/03/562656903.db2.gz RUSLGWBGHWESBE-UHFFFAOYSA-N 1 0 565.143 6.827 1 30 KKEFRO Cc1cc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1OCCO ZINC000045168187 562658075 /nfs/dbraw/zinc/65/80/75/562658075.db2.gz CBEOBHBZKKYNIU-UHFFFAOYSA-N 1 0 525.693 5.603 1 30 KKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3cc(Br)cs3)CC1)CC2 ZINC000045230557 562659659 /nfs/dbraw/zinc/65/96/59/562659659.db2.gz AJBXTDHNHKHGIL-BQYQJAHWSA-N 1 0 512.517 5.561 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(Cl)cc3)[NH2+][C@@H](c3ccc(Cl)cc3)[C@@H]2C)n1 ZINC000045245043 562659701 /nfs/dbraw/zinc/65/97/01/562659701.db2.gz YSAONVBCGSLBNX-RGGRAWHHSA-N 1 0 517.482 6.435 1 30 KKEFRO N#Cc1ccc(NC(=O)N2CCC[N@@H+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000045324388 562661201 /nfs/dbraw/zinc/66/12/01/562661201.db2.gz FDAXTMUGNRYWDH-XYOKQWHBSA-N 1 0 528.484 5.405 1 30 KKEFRO Cn1cc(C2CC[NH+](CCCCNC(=O)c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3)CC2)c2ccccc21 ZINC000045335076 562661310 /nfs/dbraw/zinc/66/13/10/562661310.db2.gz HOTVCXIHHPJCLN-UHFFFAOYSA-N 1 0 533.676 5.692 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000045339115 562661531 /nfs/dbraw/zinc/66/15/31/562661531.db2.gz ZACBWFRYQAOOQO-HXUWFJFHSA-N 1 0 503.462 5.859 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCCC[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339431 562661580 /nfs/dbraw/zinc/66/15/80/562661580.db2.gz ZXVNENVDUDZJOX-FGZHOGPDSA-N 1 0 517.489 6.465 1 30 KKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000045366559 562662093 /nfs/dbraw/zinc/66/20/93/562662093.db2.gz UBOHLJNXZUNBPT-QQNWGBJXSA-N 1 0 512.071 6.303 1 30 KKEFRO CS(=O)(=O)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049605167 562665437 /nfs/dbraw/zinc/66/54/37/562665437.db2.gz MNIAYIUILXIONO-DZTJYMNTSA-N 1 0 701.760 9.611 1 30 KKEFRO C=CCn1cc(C2CC[NH+](CCCCNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3CO)CC2)c2cc(OC)ccc21 ZINC000049626232 562667072 /nfs/dbraw/zinc/66/70/72/562667072.db2.gz ZOTLKGGAHMHVLV-UHFFFAOYSA-N 1 0 626.745 6.860 1 30 KKEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049639921 562667796 /nfs/dbraw/zinc/66/77/96/562667796.db2.gz PIARWSPEDHQQNY-ACIDKCHUSA-N 1 0 702.774 6.022 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC[NH3+])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 ZINC000049678713 562668622 /nfs/dbraw/zinc/66/86/22/562668622.db2.gz JXXHXJGKRDUIQN-BZMYQMPQSA-N 1 0 612.896 6.584 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3ccc(-c4ccc(CN5CC[NH+](C)CC5)cn4)cc32)c(Cl)cc1Cl ZINC000049679533 562668936 /nfs/dbraw/zinc/66/89/36/562668936.db2.gz FKINMQQWMCSSND-UHFFFAOYSA-N 1 0 533.463 5.975 1 30 KKEFRO O=S(=O)(N=C(NCCCC[NH+]1CCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000049708716 562671039 /nfs/dbraw/zinc/67/10/39/562671039.db2.gz LRLWPBQFMHEFCW-MUUNZHRXSA-N 1 0 598.600 6.007 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NC3CCN(CC[NH+]4CCC(c5cn(CCO[C@@H]6CCCCO6)c6ccccc56)CC4)CC3)cc2)cc1 ZINC000049710374 562671638 /nfs/dbraw/zinc/67/16/38/562671638.db2.gz XBZPOYDXPOMBIF-RRHRGVEJSA-N 1 0 659.875 6.797 1 30 KKEFRO C[NH+](C)C1CCN(CC#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1 ZINC000049745035 562673671 /nfs/dbraw/zinc/67/36/71/562673671.db2.gz GLUDNWAIPFZUTK-UHFFFAOYSA-N 1 0 550.103 6.184 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748225 562674706 /nfs/dbraw/zinc/67/47/06/562674706.db2.gz ASXZZPJDUJGTRI-HULRFVPGSA-N 1 0 711.575 7.386 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)[C@H](CSC)[NH2+]Cc1ccc(NC(C)=O)cc1 ZINC000049762077 562676294 /nfs/dbraw/zinc/67/62/94/562676294.db2.gz RKNRTVSHDLQSGU-NDEPHWFRSA-N 1 0 505.813 7.064 1 30 KKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000049766544 562677058 /nfs/dbraw/zinc/67/70/58/562677058.db2.gz DTKVYEXIAYAWAE-PRMIEGHPSA-N 1 0 527.686 6.802 1 30 KKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000049767506 562677604 /nfs/dbraw/zinc/67/76/04/562677604.db2.gz OSNSLFCSJAHEKW-FNORWQNLSA-N 1 0 540.693 5.333 1 30 KKEFRO Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](C[NH3+])C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 ZINC000049783909 562683293 /nfs/dbraw/zinc/68/32/93/562683293.db2.gz BOGNZMNIJKBCJR-MHZLTWQESA-N 1 0 627.056 8.122 1 30 KKEFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccc(OCC(F)(F)F)cc2s1 ZINC000049889508 562692182 /nfs/dbraw/zinc/69/21/82/562692182.db2.gz ZNXQFQLJQYSVNJ-UHFFFAOYSA-N 1 0 586.640 5.426 1 30 KKEFRO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)s4)cc3)CC2)nc1 ZINC000049917787 562693876 /nfs/dbraw/zinc/69/38/76/562693876.db2.gz VOBRTDLFNKJHSR-UHFFFAOYSA-N 1 0 544.606 6.566 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053243992 562696852 /nfs/dbraw/zinc/69/68/52/562696852.db2.gz AWGQPQQTBVZQGH-UHFFFAOYSA-N 1 0 545.609 5.680 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([NH2+]CCc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058568830 562699556 /nfs/dbraw/zinc/69/95/56/562699556.db2.gz QTRBSYDTCOEJBJ-LTTBIOLSSA-N 1 0 577.894 8.248 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058582367 562699956 /nfs/dbraw/zinc/69/99/56/562699956.db2.gz QACQHOJXQCPKOK-XMMPIXPASA-N 1 0 522.427 5.044 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000058591071 562700390 /nfs/dbraw/zinc/70/03/90/562700390.db2.gz SGFJGMGDKZRDPT-XMMPIXPASA-N 1 0 648.323 5.648 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058591164 562700408 /nfs/dbraw/zinc/70/04/08/562700408.db2.gz DYJOGFWIUSUXOK-RUZDIDTESA-N 1 0 536.454 5.386 1 30 KKEFRO N#CCCn1c(C(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000058626834 562701117 /nfs/dbraw/zinc/70/11/17/562701117.db2.gz NIHRAPNFGLKVQC-UHFFFAOYSA-N 1 0 612.989 6.642 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12 ZINC000059796652 562702418 /nfs/dbraw/zinc/70/24/18/562702418.db2.gz UNMQUQQWFGWMRL-PMERELPUSA-N 1 0 502.570 9.576 1 30 KKEFRO CC(C)[N@H+](CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000064426462 562705119 /nfs/dbraw/zinc/70/51/19/562705119.db2.gz IWMISBWZEWNDJQ-SNUWEPMUSA-N 1 0 513.057 5.398 1 30 KKEFRO CON=C1C2[C@H](c3ccc(Cl)cc3)N[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)[NH2+][C@H]2c1ccc(Cl)cc1 ZINC000064513103 562706310 /nfs/dbraw/zinc/70/63/10/562706310.db2.gz ZOYVCCPWOSGWFJ-IKTFRGFKSA-N 1 0 611.400 9.006 1 30 KKEFRO Cc1cc(Cl)c(OCCOc2ccc(C[C@H](C[NH3+])c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1 ZINC000064539230 562707510 /nfs/dbraw/zinc/70/75/10/562707510.db2.gz JRZLXZXPAQSKGI-MUUNZHRXSA-N 1 0 573.564 8.476 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H]([NH3+])C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540265 562707670 /nfs/dbraw/zinc/70/76/70/562707670.db2.gz CMHQSZGZHCBTQY-CNUJNCEHSA-N 1 0 530.484 5.671 1 30 KKEFRO CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1 ZINC000064549836 562708128 /nfs/dbraw/zinc/70/81/28/562708128.db2.gz CZIFNSYNKNWHGT-MHZLTWQESA-O 1 0 520.779 6.467 1 30 KKEFRO CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 ZINC000064560322 562708504 /nfs/dbraw/zinc/70/85/04/562708504.db2.gz SHVYXPKUFFPZLE-SANMLTNESA-O 1 0 506.752 6.077 1 30 KKEFRO FC(F)(F)c1ccc(C(F)(F)F)c(CN[C@@H]2CCCC[C@@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074805 562709885 /nfs/dbraw/zinc/70/98/85/562709885.db2.gz ZUGYVWUZHPCOAF-BGYRXZFFSA-N 1 0 566.430 7.952 1 30 KKEFRO CCCCCCCCCCCC[n+]1c2cc(-c3nc4ccccc4s3)ccc2n(-c2ccccc2)c1/C=C/N(C)c1ccccc1 ZINC000066113965 562712283 /nfs/dbraw/zinc/71/22/83/562712283.db2.gz GSYGZHJTGVXMEC-UHFFFAOYSA-N 1 0 627.922 11.223 1 30 KKEFRO CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(OCc3ccccc3)cc1)[NH2+][C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000071317456 562718271 /nfs/dbraw/zinc/71/82/71/562718271.db2.gz OVYLIPNFKQZTKN-XDPXVBSOSA-N 1 0 532.684 7.649 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C(C)(C)CCNC(=O)c2c(Cl)cncc2Cl)CC1 ZINC000071330005 562719095 /nfs/dbraw/zinc/71/90/95/562719095.db2.gz CITGLVKZCQUVCD-SXBRIOAWSA-N 1 0 570.359 6.202 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3ccccc32)C1 ZINC000072104842 562720679 /nfs/dbraw/zinc/72/06/79/562720679.db2.gz ZEZQTFJBXFWHLJ-UHFFFAOYSA-N 1 0 623.885 6.062 1 30 KKEFRO CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1 ZINC000072120608 562724107 /nfs/dbraw/zinc/72/41/07/562724107.db2.gz MWIKWKDKKBDYCU-UHFFFAOYSA-N 1 0 513.875 9.297 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[NH2+]CC3)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 562726184 /nfs/dbraw/zinc/72/61/84/562726184.db2.gz OPNCJLVXCNERLI-ZYXHGFMWSA-N 1 0 624.907 6.551 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(OCOc4ccccc4)c(OCOc4ccccc4)c2)CC3)c1 ZINC000072132887 562726987 /nfs/dbraw/zinc/72/69/87/562726987.db2.gz XFAABCIEOFWLDB-PQAOBFSESA-N 1 0 688.825 6.800 1 30 KKEFRO C=CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC=C)cc3)C3C(=NOC)C2[C@H](c2ccc(OCC=C)cc2)[NH2+][C@@H]3c2ccc(OCC=C)cc2)cc1 ZINC000072147882 562729948 /nfs/dbraw/zinc/72/99/48/562729948.db2.gz YKPVSBAQZQTZDI-HSKVENIWSA-N 1 0 697.876 8.652 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cccc(C(N)=O)c4)CC3)CC2)cc1 ZINC000072149397 562730061 /nfs/dbraw/zinc/73/00/61/562730061.db2.gz XALRFENCERUIRU-UHFFFAOYSA-N 1 0 704.822 6.380 1 30 KKEFRO C[NH2+]CCN(C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181774 562732790 /nfs/dbraw/zinc/73/27/90/562732790.db2.gz WXDAOZFUGCCMAH-NHCUHLMSSA-N 1 0 688.513 7.147 1 30 KKEFRO CN(CC[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@H](O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12 ZINC000072181913 562732807 /nfs/dbraw/zinc/73/28/07/562732807.db2.gz WCVXRYWEJNJVMP-SFTDATJTSA-N 1 0 688.513 7.147 1 30 KKEFRO COc1ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc1NC(=O)CCc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000073140246 562733613 /nfs/dbraw/zinc/73/36/13/562733613.db2.gz AGQRKSQGTUGKRJ-SANMLTNESA-N 1 0 555.654 5.160 1 30 KKEFRO Cc1ccccc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073219322 562736186 /nfs/dbraw/zinc/73/61/86/562736186.db2.gz MNXGGPGZBSMPFE-UHFFFAOYSA-N 1 0 552.678 7.050 1 30 KKEFRO COc1ccccc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073220590 562736276 /nfs/dbraw/zinc/73/62/76/562736276.db2.gz DRABYIDPCBRDCS-UHFFFAOYSA-N 1 0 569.665 6.145 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccncc4)cc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073239754 562736823 /nfs/dbraw/zinc/73/68/23/562736823.db2.gz VYMLKBPAPJLSOY-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]CCS(C)(=O)=O)cc1 ZINC000073240252 562736839 /nfs/dbraw/zinc/73/68/39/562736839.db2.gz GUEGSLQJUWOOEW-UHFFFAOYSA-N 1 0 579.097 5.434 1 30 KKEFRO COc1cncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CC[NH2+]CC3)cc2)c1 ZINC000073240615 562736904 /nfs/dbraw/zinc/73/69/04/562736904.db2.gz ZLXTUHCNUSBTSP-UHFFFAOYSA-N 1 0 569.665 6.145 1 30 KKEFRO COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C=C([NH+]6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC ZINC000073257738 562737031 /nfs/dbraw/zinc/73/70/31/562737031.db2.gz IGMOYTAAOAZHOA-UATAJNHUSA-N 1 0 517.710 6.827 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000078313232 562738819 /nfs/dbraw/zinc/73/88/19/562738819.db2.gz KBSWOGHNRPKEDN-PMERELPUSA-N 1 0 575.775 5.770 1 30 KKEFRO COc1ccc(N(Cc2cccc(C#N)c2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1 ZINC000082157465 562740921 /nfs/dbraw/zinc/74/09/21/562740921.db2.gz GCAGZWHOGGISNK-OAQYLSRUSA-N 1 0 566.533 5.948 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CCOCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164890 562741273 /nfs/dbraw/zinc/74/12/73/562741273.db2.gz AYUSZACPKHUHRU-ZFPBZOFBSA-N 1 0 636.830 5.286 1 30 KKEFRO CCCCCCC[C@H](OC(N)=O)c1cccc(C[NH+]2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084669465 562747994 /nfs/dbraw/zinc/74/79/94/562747994.db2.gz BISRNJBNIIHHOX-XIFFEERXSA-N 1 0 625.637 9.012 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH3+])n2)C[C@H]1C1CC1 ZINC000084669951 562748127 /nfs/dbraw/zinc/74/81/27/562748127.db2.gz KEPUNJAGCBROTF-ZEQRLZLVSA-N 1 0 679.588 6.970 1 30 KKEFRO CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084739696 562752006 /nfs/dbraw/zinc/75/20/06/562752006.db2.gz PYDQHMWXNJRGKA-UHFFFAOYSA-N 1 0 622.911 9.716 1 30 KKEFRO CCCCCCC[C@H](O)c1cccc(C[NH+]2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084757423 562752426 /nfs/dbraw/zinc/75/24/26/562752426.db2.gz ILAUWTIQQVQLQX-ONHWOPKRSA-N 1 0 611.654 9.077 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CC[NH+](C)CC3)n2)C[C@H]1C ZINC000084757443 562752455 /nfs/dbraw/zinc/75/24/55/562752455.db2.gz WWQIVCKRTZFZMP-DWXRJYCRSA-N 1 0 707.642 7.888 1 30 KKEFRO CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC[NH+](C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084758186 562752544 /nfs/dbraw/zinc/75/25/44/562752544.db2.gz KQGCHXSPJLWZGX-BVAGGSTKSA-N 1 0 709.658 7.963 1 30 KKEFRO CNCC(=O)OCc1c(F)cccc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095536620 562753988 /nfs/dbraw/zinc/75/39/88/562753988.db2.gz DATJRULJAATFNZ-UARJTGKKSA-N 1 0 734.781 5.329 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539583 562755178 /nfs/dbraw/zinc/75/51/78/562755178.db2.gz RBAMYRNPYOAKGB-TUIWWECKSA-N 1 0 755.571 5.845 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539635 562755198 /nfs/dbraw/zinc/75/51/98/562755198.db2.gz RBAMYRNPYOAKGB-KPIZXFMESA-N 1 0 755.571 5.845 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539634 562755207 /nfs/dbraw/zinc/75/52/07/562755207.db2.gz RBAMYRNPYOAKGB-SFRMCTCUSA-N 1 0 755.571 5.845 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095542923 562756958 /nfs/dbraw/zinc/75/69/58/562756958.db2.gz MWQLXEGHOOUBPU-PGUFJCEWSA-N 1 0 779.001 7.802 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544835 562757895 /nfs/dbraw/zinc/75/78/95/562757895.db2.gz TXEPPGZBOFIRIR-DHUJRADRSA-N 1 0 785.049 8.183 1 30 KKEFRO C=CCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544866 562757977 /nfs/dbraw/zinc/75/79/77/562757977.db2.gz HYXHVVTTXXLAPD-UHFFFAOYSA-N 1 0 824.357 8.462 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544911 562758008 /nfs/dbraw/zinc/75/80/08/562758008.db2.gz KKBQYISZBOGNCU-PGUFJCEWSA-N 1 0 796.991 7.941 1 30 KKEFRO N#CN=C(Nc1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc2cc(CC[NH2+]C[C@H](O)c3cccnc3)ccc2c1 ZINC000095548264 562759197 /nfs/dbraw/zinc/75/91/97/562759197.db2.gz OTMMZIIJTQUBGL-BHVANESWSA-N 1 0 734.808 7.987 1 30 KKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095558715 562762505 /nfs/dbraw/zinc/76/25/05/562762505.db2.gz IRZDKWZNBRRNJS-UHFFFAOYSA-O 1 0 552.776 7.940 1 30 KKEFRO CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095560799 562763166 /nfs/dbraw/zinc/76/31/66/562763166.db2.gz HKFXKLPMXGPCJM-UHFFFAOYSA-O 1 0 594.857 9.110 1 30 KKEFRO CC(C)(C)ONC(=O)CCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=[NH+]c2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000095561754 562763489 /nfs/dbraw/zinc/76/34/89/562763489.db2.gz WYGUAPAVAGHGPG-PGUFJCEWSA-N 1 0 631.821 7.923 1 30 KKEFRO COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](C)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O ZINC000095584533 562773274 /nfs/dbraw/zinc/77/32/74/562773274.db2.gz WHPDJKGHDXPCBN-UHFFFAOYSA-N 1 0 532.745 7.317 1 30 KKEFRO 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 562775853 /nfs/dbraw/zinc/77/58/53/562775853.db2.gz OUGINYRIGWWYBP-WVPKBBIPSA-N 1 0 549.708 5.539 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5n[nH]cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000095597123 562777175 /nfs/dbraw/zinc/77/71/75/562777175.db2.gz IVHGBCHHMXTINX-UHFFFAOYSA-N 1 0 558.608 5.254 1 30 KKEFRO N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/O ZINC000095612205 562785319 /nfs/dbraw/zinc/78/53/19/562785319.db2.gz YIDMPNWQSCDBNR-GGBWWIIPSA-N 1 0 735.553 7.824 1 30 KKEFRO CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612491 562785556 /nfs/dbraw/zinc/78/55/56/562785556.db2.gz FJYRRWFGALLYHX-DBNCYFHOSA-N 1 0 824.963 5.277 1 30 KKEFRO CCOC(=O)C1CCN(C(=O)CN2CC[NH+](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 562786299 /nfs/dbraw/zinc/78/62/99/562786299.db2.gz ARGUIKFIPCGABR-JGVNTJLISA-N 1 0 783.638 7.143 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CC[NH2+]CC4)cc2C3)cc1 ZINC000096270550 562793222 /nfs/dbraw/zinc/79/32/22/562793222.db2.gz VLXNAWWKDVUEPE-UHFFFAOYSA-N 1 0 569.640 6.180 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cccc(F)c2)c2ccc(N4CC[NH2+]CC4)cc2C3)cc1 ZINC000096270551 562793242 /nfs/dbraw/zinc/79/32/42/562793242.db2.gz CJKPHLQODPUGAH-UHFFFAOYSA-N 1 0 568.652 6.785 1 30 KKEFRO Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H]([NH2+]CCCCc2ccc(C#N)cc2)c2ccccc2)c1Cl ZINC000096271209 562793715 /nfs/dbraw/zinc/79/37/15/562793715.db2.gz PZULZLKLPURNST-SANMLTNESA-N 1 0 531.491 6.791 1 30 KKEFRO CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCC[N@@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272728 562794152 /nfs/dbraw/zinc/79/41/52/562794152.db2.gz GJLIWDJHNGDTIE-ZETUBIQBSA-N 1 0 538.691 6.468 1 30 KKEFRO C#CC[C@@H](Oc1c2occ(-c3cnn(C4CC[NH2+]CC4)c3)c2cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000096273065 562794369 /nfs/dbraw/zinc/79/43/69/562794369.db2.gz VPGLBWRUBBOYIG-HXUWFJFHSA-N 1 0 514.388 5.787 1 30 KKEFRO C=CCc1cccc(C[C@H](NC(=O)c2cc(-c3ccccn3)c(=O)n(CC=C)c2)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096273408 562794472 /nfs/dbraw/zinc/79/44/72/562794472.db2.gz IFYMCHZGKHNAPX-AGSXMJPOSA-N 1 0 658.843 6.125 1 30 KKEFRO C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ccc(CC)cc21 ZINC000096273411 562794488 /nfs/dbraw/zinc/79/44/88/562794488.db2.gz GFLGTJARAXRARU-OIFRRMEBSA-N 1 0 516.726 5.758 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCc3c2cccc3C#N)C1 ZINC000096284299 562795082 /nfs/dbraw/zinc/79/50/82/562795082.db2.gz GGUDFKQMOQUPBS-DSBYRVASSA-N 1 0 537.548 6.684 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([N@@H+]2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286265 562796088 /nfs/dbraw/zinc/79/60/88/562796088.db2.gz XWNBGDJPEXZSQM-RWCYZESJSA-N 1 0 628.633 6.797 1 30 KKEFRO Cc1cc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CC[NH+](C)C)CSc1ccccc1 ZINC000096302137 562796292 /nfs/dbraw/zinc/79/62/92/562796292.db2.gz NTAMUMHGDBRIOA-DIPNUNPCSA-N 1 0 782.476 8.856 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C#N ZINC000096302139 562796318 /nfs/dbraw/zinc/79/63/18/562796318.db2.gz DKVXIGRNBOYGHE-DIPNUNPCSA-N 1 0 793.459 8.419 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1[C@@H](c1ccccc1)c1ccc2oc3ccccc3c2c1 ZINC000096915812 562801129 /nfs/dbraw/zinc/80/11/29/562801129.db2.gz QXPZGBPPCYIEQP-HKBQPEDESA-N 1 0 536.449 7.267 1 30 KKEFRO CCCCCCCCCn1c2ccccc2n2c(-c3ccc[n+](Cc4ccccc4)c3)nc(-c3ccccc3)c2c1=O ZINC000096916688 562801287 /nfs/dbraw/zinc/80/12/87/562801287.db2.gz FLWRWUVQFHLNTM-UHFFFAOYSA-N 1 0 555.746 8.070 1 30 KKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931404 562803225 /nfs/dbraw/zinc/80/32/25/562803225.db2.gz VFAVAUDUAHMOQT-UIOOFZCWSA-N 1 0 534.525 5.241 1 30 KKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931407 562803244 /nfs/dbraw/zinc/80/32/44/562803244.db2.gz XMSCMGSFQFTUHZ-SVBPBHIXSA-N 1 0 502.567 5.350 1 30 KKEFRO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@H+](C)C[C@@H](c2cccs2)[C@@]32CCC/C(=C\c3cccs3)C2=O)CC1 ZINC000096934232 562803767 /nfs/dbraw/zinc/80/37/67/562803767.db2.gz TTYXSPHJZDKSGX-WUYLRVBJSA-N 1 0 572.800 5.109 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(OC(C)C)cc2)CC1 ZINC000101009481 562808656 /nfs/dbraw/zinc/80/86/56/562808656.db2.gz SMVMVLQDVLTYTK-UHFFFAOYSA-N 1 0 578.783 5.420 1 30 KKEFRO CO/C(=N/C#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193539 562809776 /nfs/dbraw/zinc/80/97/76/562809776.db2.gz BIPSHORDJPUBNF-BBNFOJLBSA-N 1 0 510.686 5.420 1 30 KKEFRO CCCCCCCC[C@]1(CCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973726 562812399 /nfs/dbraw/zinc/81/23/99/562812399.db2.gz FNPRWSQBCJYINU-GDLZYMKVSA-N 1 0 562.773 7.865 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000102255720 562813032 /nfs/dbraw/zinc/81/30/32/562813032.db2.gz GZXLERCNTYZOGB-ALHJQXIUSA-N 1 0 606.626 8.240 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC ZINC000102806662 562813340 /nfs/dbraw/zinc/81/33/40/562813340.db2.gz TUDPGFIDCKVNGY-PVCJUVKBSA-N 1 0 639.742 5.044 1 30 KKEFRO Fc1ccc(C2CC[NH+]([C@H]3CC[C@@](COCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1 ZINC000103023124 562814063 /nfs/dbraw/zinc/81/40/63/562814063.db2.gz MFUVQFBLROCQDR-QRRGNZNSSA-N 1 0 593.627 9.140 1 30 KKEFRO O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000103022632 562814064 /nfs/dbraw/zinc/81/40/64/562814064.db2.gz SPOQEIILUHGCDB-OZIXAUCHSA-N 1 0 607.610 8.667 1 30 KKEFRO COc1ccc2c(c1)[nH]c1c2cc(/C=N/CCCNc2c3ccccc3[nH+]c3c2CCCC3)c(O)c1CC=C(C)C ZINC000103238995 562819278 /nfs/dbraw/zinc/81/92/78/562819278.db2.gz CTJAAWWQYIKUKG-QLQYKETESA-N 1 0 546.715 7.892 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280101 562823434 /nfs/dbraw/zinc/82/34/34/562823434.db2.gz QKVMDNANTZQTDO-YQVWZVKMSA-N 1 0 500.721 5.213 1 30 KKEFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 ZINC000103280292 562823498 /nfs/dbraw/zinc/82/34/98/562823498.db2.gz HVEQMUMABXKDTO-UMSFTDKQSA-N 1 0 588.752 5.554 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103293910 562824371 /nfs/dbraw/zinc/82/43/71/562824371.db2.gz ZJJAAVQLTPMBHT-OBWVVCRQSA-N 1 0 520.711 5.223 1 30 KKEFRO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)C3CC[NH+](C)CC3)nc21 ZINC000147165072 562839192 /nfs/dbraw/zinc/83/91/92/562839192.db2.gz GVTTYJUVIVSUQD-UHFFFAOYSA-N 1 0 549.683 5.056 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Br)cc2C#N)n1 ZINC000148452821 562841388 /nfs/dbraw/zinc/84/13/88/562841388.db2.gz KYWSABUITWRKCE-UHFFFAOYSA-N 1 0 605.415 5.498 1 30 KKEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CC[C@@H]([NH+](C)C)CC1 ZINC000149584300 562842736 /nfs/dbraw/zinc/84/27/36/562842736.db2.gz VKFOQIFPQVNLLW-CAVYSCNFSA-N 1 0 622.720 5.769 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150611552 562848460 /nfs/dbraw/zinc/84/84/60/562848460.db2.gz URRSSYRSFVEQPP-XBZNQCHHSA-N 1 0 637.773 6.517 1 30 KKEFRO COc1ccc(C(C(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1 ZINC000150613508 562848698 /nfs/dbraw/zinc/84/86/98/562848698.db2.gz RBRDQAJOBKZMHD-VKEMJIJFSA-N 1 0 699.841 6.554 1 30 KKEFRO CN(CC[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12 ZINC000169295995 562852430 /nfs/dbraw/zinc/85/24/30/562852430.db2.gz WCVXRYWEJNJVMP-NHCUHLMSSA-N 1 0 688.513 7.147 1 30 KKEFRO O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000169307386 562853800 /nfs/dbraw/zinc/85/38/00/562853800.db2.gz BNACBDPUWLMOSD-PENOHNEESA-N 1 0 603.788 6.300 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@@H](C[C@@H](O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169316531 562855829 /nfs/dbraw/zinc/85/58/29/562855829.db2.gz WYYLASXIFHLJPX-VKVCJBHASA-N 1 0 770.639 7.418 1 30 KKEFRO CC(=O)Nc1cccc(C2CC[NH+](Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1 ZINC000169321599 562856670 /nfs/dbraw/zinc/85/66/70/562856670.db2.gz ZVZUAXPVZQOROV-UHFFFAOYSA-N 1 0 557.673 6.965 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(N2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169327845 562858182 /nfs/dbraw/zinc/85/81/82/562858182.db2.gz KEIDAWJRPFNTCH-PFIWKXKCSA-N 1 0 755.628 8.397 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2sccc21 ZINC000169336060 562859795 /nfs/dbraw/zinc/85/97/95/562859795.db2.gz CBSVGUZASVJXSB-MHZLTWQESA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c3cc(C(F)(F)F)ccc3ccc21 ZINC000169337037 562859928 /nfs/dbraw/zinc/85/99/28/562859928.db2.gz WZAKBCQMJGBTHE-PMERELPUSA-N 1 0 501.677 9.288 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2cc(Cl)cc(Cl)c2nc1-c1ccc(Cl)cc1 ZINC000169337304 562860001 /nfs/dbraw/zinc/86/00/01/562860001.db2.gz QIGBNIPLAWINGJ-GDLZYMKVSA-N 1 0 564.041 10.138 1 30 KKEFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc21 ZINC000169337876 562860177 /nfs/dbraw/zinc/86/01/77/562860177.db2.gz FQAFOXMSJRXOFG-QRWLVFNGSA-N 1 0 509.412 7.615 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000169338244 562860221 /nfs/dbraw/zinc/86/02/21/562860221.db2.gz AXKZWXIEMLHCBN-XIFFEERXSA-N 1 0 624.524 11.305 1 30 KKEFRO CCCCCCCNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349177 562862461 /nfs/dbraw/zinc/86/24/61/562862461.db2.gz JYYQGKNQYDNROW-ANHUGMMASA-N 1 0 574.762 6.691 1 30 KKEFRO 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](N)CCC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000169350663 562862879 /nfs/dbraw/zinc/86/28/79/562862879.db2.gz QFSOXYNEEKGOEZ-YCUVPHTGSA-N 1 0 598.869 6.118 1 30 KKEFRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCCCC[C@@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000169360326 562864127 /nfs/dbraw/zinc/86/41/27/562864127.db2.gz FFKSKSAQGOOCPQ-DFABAFTESA-N 1 0 710.937 8.960 1 30 KKEFRO O=C1c2ccccc2[C@]2(O)N3C[C@]4(C(=O)/C(=C/c5ccc(Cl)cc5)C3)[C@@H](c3ccc(Cl)cc3)[C@@H]3CCCN3[C@@]124 ZINC000195144153 562871527 /nfs/dbraw/zinc/87/15/27/562871527.db2.gz SLZKVAZVKRVJOQ-OKAVDVMGSA-N 1 0 557.477 5.304 1 30 KKEFRO Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(N)=[NH2+])C(N)=O)C[C@H]2C)c1 ZINC000202671957 562873763 /nfs/dbraw/zinc/87/37/63/562873763.db2.gz UQVCYLRXNFFGEG-SFRLIIPVSA-N 1 0 658.807 5.235 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cccc4cccc(c34)C2=O)[C@]12C(=O)OC[C@H]2O ZINC000205367703 562875268 /nfs/dbraw/zinc/87/52/68/562875268.db2.gz VFLDWUJYKZSUIQ-REECSACCSA-N 1 0 635.801 5.400 1 30 KKEFRO COc1cc2[nH]c(C#N)cc2cc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000225857006 562880807 /nfs/dbraw/zinc/88/08/07/562880807.db2.gz ZIAHUDJHXDVKDL-UHFFFAOYSA-N 1 0 500.550 5.234 1 30 in-vitro KKEFRO Nc1sc(C#Cc2ccccc2)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000299827755 562884236 /nfs/dbraw/zinc/88/42/36/562884236.db2.gz RIVBPVZMJZJMQB-UHFFFAOYSA-N 1 0 546.523 6.590 1 30 KKEFRO CCCCCC(N[C@H](C)CCC[NH+](CC)CC)=C1C(=O)[C@@H](CCSC)N(C(=O)C[C@H](C)CC(C)(C)C)C1=O ZINC000299846702 562889743 /nfs/dbraw/zinc/88/97/43/562889743.db2.gz FISVJKOVWSOWHL-AHIZZDKFSA-N 1 0 551.882 6.443 1 30 KKEFRO C[C@@H]1/C(=N/N=C2\C[C@@H](c3ccccc3)[NH2+][C@H](c3ccccc3)[C@@H]2C)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000299846965 562889767 /nfs/dbraw/zinc/88/97/67/562889767.db2.gz BDJHNEWIQASWSP-VFWIVAJTSA-N 1 0 526.728 8.007 1 30 KKEFRO CCn1c(C=c2sc(=C3Sc4ccc5ccccc5c4N3C)c(=O)n2CC)[o+]c2c1ccc1ccccc21 ZINC000377397178 562895865 /nfs/dbraw/zinc/89/58/65/562895865.db2.gz YWJPBWKNLGTSJI-NSRUJVJJSA-N 1 0 536.702 6.539 1 30 KKEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000377481162 562895895 /nfs/dbraw/zinc/89/58/95/562895895.db2.gz IXLFJLUXTASLGZ-UHFFFAOYSA-O 1 0 579.724 5.084 1 30 KKEFRO CCn1c(C=c2sc(=CC=C3N(C)c4ccccc4C3(C)C)c(=O)n2CC)[o+]c2c1ccc1ccccc21 ZINC000377805963 562895974 /nfs/dbraw/zinc/89/59/74/562895974.db2.gz NMOFAFPIBYRNGL-DGSDBALMSA-N 1 0 522.694 6.170 1 30 KKEFRO C[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1 ZINC000473088669 562897357 /nfs/dbraw/zinc/89/73/57/562897357.db2.gz JCXVEXWOXFIVQA-UHFFFAOYSA-N 1 0 515.463 7.952 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000473112298 562898678 /nfs/dbraw/zinc/89/86/78/562898678.db2.gz DJXUDBYWSAKNQZ-UHFFFAOYSA-N 1 0 574.826 9.728 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc2ccccc21 ZINC000473113287 562898786 /nfs/dbraw/zinc/89/87/86/562898786.db2.gz FLWMTJJNSTUSDK-AXDXNZEQSA-N 1 0 640.953 7.724 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000473116436 562899149 /nfs/dbraw/zinc/89/91/49/562899149.db2.gz WRTXYUKHTUVITR-UHFFFAOYSA-N 1 0 546.772 8.948 1 30 KKEFRO CCCCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000473126427 562899758 /nfs/dbraw/zinc/89/97/58/562899758.db2.gz TUTUCHKAYMFGOL-DTTHWBISSA-N 1 0 555.847 10.431 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+]Cc1ccc(F)cc1)C1=CCOC1=O ZINC000653755627 562910912 /nfs/dbraw/zinc/91/09/12/562910912.db2.gz KLUDQICNAAFWEE-HIEKICFDSA-N 1 0 541.660 5.041 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3ccccc32)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653762830 562911512 /nfs/dbraw/zinc/91/15/12/562911512.db2.gz POXHOPVLCKNBJI-BVRIVJPRSA-N 1 0 571.806 6.688 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790403 562912569 /nfs/dbraw/zinc/91/25/69/562912569.db2.gz GHJICTINIALBRI-LQFQNGICSA-N 1 0 555.702 5.657 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790414 562912572 /nfs/dbraw/zinc/91/25/72/562912572.db2.gz GHJICTINIALBRI-XDSPJLLDSA-N 1 0 555.702 5.657 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790473 562912616 /nfs/dbraw/zinc/91/26/16/562912616.db2.gz IYFNMYVSTJNCEG-AJQTZOPKSA-N 1 0 584.538 5.266 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3ccccc32)cc1 ZINC000653791904 562912711 /nfs/dbraw/zinc/91/27/11/562912711.db2.gz LCFCIUGGTMGRLF-XDSPJLLDSA-N 1 0 571.701 5.357 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791995 562912715 /nfs/dbraw/zinc/91/27/15/562912715.db2.gz WKSVJMPJWWICPU-VSJLXWSYSA-N 1 0 620.571 6.111 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(Cc4ccccc4)[C@H]13)cn2CC(=O)c1ccccc1 ZINC000653792850 562912751 /nfs/dbraw/zinc/91/27/51/562912751.db2.gz BMBWCLXWMGWVOT-BCRBLDSWSA-N 1 0 569.729 5.965 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(Cc4ccccc4)[C@@H]13)cn2CC(=O)c1ccccc1 ZINC000653792851 562912754 /nfs/dbraw/zinc/91/27/54/562912754.db2.gz BMBWCLXWMGWVOT-FZNHDDJXSA-N 1 0 569.729 5.965 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653792961 562912767 /nfs/dbraw/zinc/91/27/67/562912767.db2.gz SPYFGNXXKYYAOU-XPSQVAKYSA-N 1 0 599.755 5.974 1 30 KKEFRO Cc1n(CC(=O)c2ccccc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653793821 562912857 /nfs/dbraw/zinc/91/28/57/562912857.db2.gz CTUUDMGFJICPGG-XDSPJLLDSA-N 1 0 555.702 5.657 1 30 KKEFRO CC(C)[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653843477 562915004 /nfs/dbraw/zinc/91/50/04/562915004.db2.gz DSDWJRWQTOQHQZ-DLLPINGYSA-N 1 0 607.715 5.282 1 30 KKEFRO 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 562915264 /nfs/dbraw/zinc/91/52/64/562915264.db2.gz YURQYVLOLVWXOA-KQFOGTDGSA-N 1 0 614.590 6.530 1 30 KKEFRO 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 562916051 /nfs/dbraw/zinc/91/60/51/562916051.db2.gz ZATFRZNKJFWJBX-AZNYARLTSA-N 1 0 560.743 5.055 1 30 KKEFRO CCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653878867 562916704 /nfs/dbraw/zinc/91/67/04/562916704.db2.gz YUNAOKPIKPJULX-UHFFFAOYSA-N 1 0 517.691 7.539 1 30 KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@@H](C)C[C@@]34CC[C@@H](OC)[C@@H]1[C@@H]24)CO ZINC000085624827 565157900 /nfs/dbraw/zinc/15/79/00/565157900.db2.gz VCCOULMFTOVMDH-FCSDGQIFSA-N 1 0 671.923 6.593 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)C)CCO ZINC000085624989 565158312 /nfs/dbraw/zinc/15/83/12/565158312.db2.gz SMMXATCGMVTGOS-AVLDCGSNSA-N 1 0 623.879 6.140 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@@H]2Cc2ccccc2)C[NH2+][C@H]2CCC[C@@H]4C=Cc5cc(O)c(O)cc5[C@]432)ccc1O ZINC000085626029 565159499 /nfs/dbraw/zinc/15/94/99/565159499.db2.gz WJMPPWQRJXCAMG-GQKJGEFDSA-N 1 0 619.758 5.451 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630514 565162851 /nfs/dbraw/zinc/16/28/51/565162851.db2.gz REWIKTMPDQYLDJ-QZQOTICOSA-N 1 0 648.844 7.761 1 30 biogenic,in-vitro KKEFRO C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2)c1)CCc1ccccc1 ZINC000085629952 565163086 /nfs/dbraw/zinc/16/30/86/565163086.db2.gz JXTFQGCRPCDDPK-JAHKIVTCSA-N 1 0 620.834 7.723 1 30 biogenic,in-vitro KKEFRO CC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C ZINC000100772945 571817258 /nfs/dbraw/zinc/81/72/58/571817258.db2.gz ULQXKOIGVXLOOC-UONXBKCISA-N 1 0 500.684 5.703 1 30 endogenous,in-man KKEFRO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495396 571861464 /nfs/dbraw/zinc/86/14/64/571861464.db2.gz BZZQDUJJXJCFBF-YDHSZGMGSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000253674458 717167414 /nfs/dbraw/zinc/16/74/14/717167414.db2.gz UFLVISHTIIZQJD-NAZHGSEGSA-N 1 0 527.773 7.483 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc21 ZINC000253852569 717168536 /nfs/dbraw/zinc/16/85/36/717168536.db2.gz MERAXBYJOYQTOA-UWQDQIAWSA-N 1 0 617.898 9.708 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(CC)CC3)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 ZINC000299876629 717181849 /nfs/dbraw/zinc/18/18/49/717181849.db2.gz GAJTXKJCAZLPNN-CTSIAYMQSA-N 1 0 565.907 7.522 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCC2(C[C@H](O)CC(=O)CCc3ccc(OC)c(OCc4ccc5cc(O)ccc5c4)c3)CCCC2)c1 ZINC000085596129 291887441 /nfs/dbraw/zinc/88/74/41/291887441.db2.gz HWGARCWNFIJJPC-KXQOOQHDSA-N 1 0 679.902 8.496 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC)CC3)s2)s1 ZINC000085592321 291898019 /nfs/dbraw/zinc/89/80/19/291898019.db2.gz PHDMJQMOFLHJGC-SDPYRVESSA-N 1 0 602.826 6.086 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]4C[C@]35CC[C@@H](C5)CC#Cc3c(cc(O)c5c3N[C@H]([C@H](C)O)C=C5)C[C@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592287 291898594 /nfs/dbraw/zinc/89/85/94/291898594.db2.gz YIEOUUWJINVDTQ-YBDZTGRQSA-N 1 0 692.951 7.237 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]4C[C@@]35C[C@H](CC#Cc3c(cc(O)c6c3N[C@H]([C@H](C)O)C=C6)C[C@@H]4NC(=[NH2+])NC)[C@@H]([C@H](O)CO)C5)s2)s1 ZINC000085592269 291898709 /nfs/dbraw/zinc/89/87/09/291898709.db2.gz OPDKEIABLULOQL-AUUVJMTBSA-N 1 0 753.003 5.817 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4[C@H]5C(=c6ccccc6=C[C@H]35)CC[C@@H](c3cc(O)cc(NC[C@H](C)O)c3)[C@H]4NC(=[NH2+])NC3CCCCC3)s2)s1 ZINC000085592300 291900040 /nfs/dbraw/zinc/90/00/40/291900040.db2.gz ANPNJWJBEJMRPS-JGAIZODZSA-N 1 0 773.081 7.825 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](c1cccc(O)c1)[C@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)=O ZINC000085624997 291918978 /nfs/dbraw/zinc/91/89/78/291918978.db2.gz SCVUUADXLQASJG-GTMNIRTJSA-N 1 0 671.879 6.564 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629962 291931417 /nfs/dbraw/zinc/93/14/17/291931417.db2.gz OJOXKTCFTUPGND-HSDHKRTLSA-N 1 0 586.817 7.671 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)C)[C@H](CCCNC(N)=[NH2+])COC)c1)CCO ZINC000085625073 291945182 /nfs/dbraw/zinc/94/51/82/291945182.db2.gz PPIBKSBWTXKNLP-YSXVNSSSSA-N 1 0 587.846 6.016 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](CC[C@H](O)c1cc3ccc(O)cc3c(-c3cccc(CO)c3)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631085 291977446 /nfs/dbraw/zinc/97/74/46/291977446.db2.gz XECNFJJFRTVJQG-ZITLICCDSA-N 1 0 773.967 7.420 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3cc4ccc(O)c(c4cc3CO)CC#CO2)c1 ZINC000085596053 517311423 /nfs/dbraw/zinc/31/14/23/517311423.db2.gz PEWXNJHYSOUWRK-BHVANESWSA-N 1 0 691.869 7.359 1 30 biogenic,in-vitro KKEFRO CC[NH+](CC)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000001913795 561680219 /nfs/dbraw/zinc/68/02/19/561680219.db2.gz KVSOOFXOEDQCJD-AREMUKBSSA-N 1 0 504.186 6.732 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003936033 561688428 /nfs/dbraw/zinc/68/84/28/561688428.db2.gz AMNMGZROPUZRBO-HXUWFJFHSA-N 1 0 505.478 6.105 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000003981161 561692549 /nfs/dbraw/zinc/69/25/49/561692549.db2.gz XJLAHAKPPWTBRW-MUUNZHRXSA-N 1 0 533.535 6.628 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1 ZINC000003994281 561693654 /nfs/dbraw/zinc/69/36/54/561693654.db2.gz RHCLUWBDZMYHPR-QFMPWRQOSA-N 1 0 671.272 6.517 1 30 KKEFRO CCCCCCCCCCCCCC(=O)O[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CC[N@@H+]3C)[C@H]1O5 ZINC000008214430 561705167 /nfs/dbraw/zinc/70/51/67/561705167.db2.gz GODGZZGKTZQSAL-OTHLNNIRSA-N 1 0 585.829 8.324 1 30 in-man KKEFRO C=CCCCCCCOCCCCCCO[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000013450342 561713324 /nfs/dbraw/zinc/71/33/24/561713324.db2.gz DPVGNNROFWTLBF-YTMVLYRLSA-N 1 0 533.730 5.572 1 30 KKEFRO C=CCCCCCCOCCCCCCO[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000013450337 561713395 /nfs/dbraw/zinc/71/33/95/561713395.db2.gz DPVGNNROFWTLBF-XRKRLSELSA-N 1 0 533.730 5.572 1 30 KKEFRO C[N@@H+](CC#CCCC1([C@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821739 561732780 /nfs/dbraw/zinc/73/27/80/561732780.db2.gz IWRCLIMALJIXBT-HKBQPEDESA-N 1 0 507.809 6.979 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CCC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824996 561732834 /nfs/dbraw/zinc/73/28/34/561732834.db2.gz RTXXEQYCOOCZNZ-SANMLTNESA-N 1 0 518.604 6.167 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014089823 561736321 /nfs/dbraw/zinc/73/63/21/561736321.db2.gz CIVBVFOJUWCBJR-LOYHVIPDSA-N 1 0 510.849 8.616 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1 ZINC000014096102 561736474 /nfs/dbraw/zinc/73/64/74/561736474.db2.gz AFNHHRFMFQNPDF-CONSDPRKSA-O 1 0 606.894 7.561 1 30 KKEFRO CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccc(CC[NH2+]C[C@H](O)c5cccnc5)cc4)ccc32)n1 ZINC000014114495 561736739 /nfs/dbraw/zinc/73/67/39/561736739.db2.gz IPHNEZRFSKFAMO-XIFFEERXSA-N 1 0 633.884 6.802 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236211 561738185 /nfs/dbraw/zinc/73/81/85/561738185.db2.gz GXEPSFVXTJGQOF-ACHIHNKUSA-N 1 0 561.828 7.525 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243697 561738385 /nfs/dbraw/zinc/73/83/85/561738385.db2.gz MDVVWKXULLPMCI-LQJZCPKCSA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243627 561738390 /nfs/dbraw/zinc/73/83/90/561738390.db2.gz ZPSLXVZLSDKJSD-KYJUHHDHSA-O 1 0 592.798 6.038 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243629 561738395 /nfs/dbraw/zinc/73/83/95/561738395.db2.gz ZPSLXVZLSDKJSD-IHLOFXLRSA-O 1 0 592.798 6.038 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243693 561738405 /nfs/dbraw/zinc/73/84/05/561738405.db2.gz STCRHXSNXWFAFS-CONSDPRKSA-N 1 0 547.801 7.482 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000014286580 561739253 /nfs/dbraw/zinc/73/92/53/561739253.db2.gz HLOQUFKUYZBZLI-XIFFEERXSA-N 1 0 560.760 7.159 1 30 investigational KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000014947438 561744758 /nfs/dbraw/zinc/74/47/58/561744758.db2.gz YMUNYIHDWCEAKU-UHFFFAOYSA-N 1 0 531.653 6.301 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1 ZINC000014947444 561744825 /nfs/dbraw/zinc/74/48/25/561744825.db2.gz OSYZGMFZNVGFEI-UHFFFAOYSA-N 1 0 556.703 7.420 1 30 KKEFRO NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1 ZINC000014950670 561745637 /nfs/dbraw/zinc/74/56/37/561745637.db2.gz LBFYGRDPTBUEKV-UHFFFAOYSA-N 1 0 575.448 5.924 1 30 KKEFRO C=CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(C)=O)c1 ZINC000014961928 561748577 /nfs/dbraw/zinc/74/85/77/561748577.db2.gz GULAPJDRPMVCLU-XOUBVTBXSA-N 1 0 589.736 5.525 1 30 KKEFRO C[NH+]1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)NC(C)(C)C)nc3n2)CC1 ZINC000023357800 561761764 /nfs/dbraw/zinc/76/17/64/561761764.db2.gz CTVVRRLXHQIPMG-UHFFFAOYSA-N 1 0 561.587 5.353 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(CC[NH+]5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357843 561761786 /nfs/dbraw/zinc/76/17/86/561761786.db2.gz REVUKULBOQJYPK-UHFFFAOYSA-N 1 0 552.531 6.684 1 30 KKEFRO CC(=O)OCc1ccccc1N(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000026146155 561767206 /nfs/dbraw/zinc/76/72/06/561767206.db2.gz CZTKOXAUCONQEY-XSJBNIOMSA-N 1 0 673.722 5.429 1 30 KKEFRO CC(C)N(C(=O)C[C@@](C#N)(CC[NH+](C1CCCCC1)C1CCCCC1)c1ccccc1Cl)C(C)C ZINC000026258209 561775117 /nfs/dbraw/zinc/77/51/17/561775117.db2.gz RPDJGPUXYAHACQ-SSEXGKCCSA-N 1 0 500.171 7.494 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[NH+]2Cc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026263112 561775785 /nfs/dbraw/zinc/77/57/85/561775785.db2.gz WQZQHTIOKOVIQA-HKBQPEDESA-N 1 0 538.754 7.082 1 30 KKEFRO CC(C)[NH+](CC[C@](C#N)(CC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1Cl)C(C)C ZINC000026277926 561778565 /nfs/dbraw/zinc/77/85/65/561778565.db2.gz MJADCWLZALRYSM-SSEXGKCCSA-N 1 0 500.171 7.494 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388052 561784883 /nfs/dbraw/zinc/78/48/83/561784883.db2.gz AIAQAZVHKNKTDU-ONYVQUFMSA-N 1 0 727.574 6.182 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(C(C)(C)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393020 561786161 /nfs/dbraw/zinc/78/61/61/561786161.db2.gz IWAUTRZUTAWFDX-BERJDBMDSA-N 1 0 728.549 6.405 1 30 KKEFRO CO/N=C(\CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1)[C@H](CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396826 561787317 /nfs/dbraw/zinc/78/73/17/561787317.db2.gz HSRXPFPQSJNQHE-FFYHKUAESA-N 1 0 703.498 8.061 1 30 KKEFRO CCOCCCNC(=O)CN1CC[NH+](CC[C@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026401931 561788648 /nfs/dbraw/zinc/78/86/48/561788648.db2.gz PDGGHHMVDHHHGY-BVZFTRBUSA-N 1 0 729.590 6.884 1 30 KKEFRO C#CCNC(=O)Cn1c2ccccc2c2cc[n+]3nc(-c4cccc5ccccc54)c(-c4cccc5ccccc54)cc3c21 ZINC000026577827 561802341 /nfs/dbraw/zinc/80/23/41/561802341.db2.gz NSOLPXSHNIMYHH-UHFFFAOYSA-O 1 0 567.672 7.318 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@](C)(c2ccccc2)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835409 561824103 /nfs/dbraw/zinc/82/41/03/561824103.db2.gz MJDPZVNLAHDUND-VTIYRKAUSA-N 1 0 588.774 5.354 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026838145 561824927 /nfs/dbraw/zinc/82/49/27/561824927.db2.gz LMLXAFRSRSRFFX-LJAQVGFWSA-N 1 0 522.693 6.499 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](Cn2c(CC)nc3ccccc32)c2ccccc2)CC1 ZINC000026838352 561825061 /nfs/dbraw/zinc/82/50/61/561825061.db2.gz RBVAVRHWTOQOLQ-SSEXGKCCSA-N 1 0 550.747 7.062 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2ncc3ccccc32)c2ccccc2)CC1 ZINC000026839542 561825423 /nfs/dbraw/zinc/82/54/23/561825423.db2.gz QKPNJCLNLINBDN-GDLZYMKVSA-N 1 0 567.690 6.408 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(c2ccccc2)[C@H]2c3ccccc3C(=O)N2CC)CC1 ZINC000026840698 561825712 /nfs/dbraw/zinc/82/57/12/561825712.db2.gz YWKWFKXQGRARAD-ILFWFZRHSA-N 1 0 610.755 6.749 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(c2ccccc2)[C@H]2c3ccccc3C(=O)N2CC)CC1 ZINC000026840706 561825722 /nfs/dbraw/zinc/82/57/22/561825722.db2.gz YWKWFKXQGRARAD-YYFXGUOYSA-N 1 0 610.755 6.749 1 30 KKEFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000026844399 561826250 /nfs/dbraw/zinc/82/62/50/561826250.db2.gz IHKZVSYCCIGOSC-UHFFFAOYSA-N 1 0 562.158 9.190 1 30 KKEFRO COCCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026845931 561826518 /nfs/dbraw/zinc/82/65/18/561826518.db2.gz BPFLSMSQDIWLJL-VEWQFJOQSA-N 1 0 570.572 5.840 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/OC(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000026849357 561827035 /nfs/dbraw/zinc/82/70/35/561827035.db2.gz XEXZQYWUVMECQG-VEWQFJOQSA-N 1 0 554.573 6.602 1 30 KKEFRO CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026939254 561827935 /nfs/dbraw/zinc/82/79/35/561827935.db2.gz CAKHSCOAOFPVHD-VHFSBPNMSA-N 1 0 502.582 5.773 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026985002 561831688 /nfs/dbraw/zinc/83/16/88/561831688.db2.gz KFNRGFZWGOCXDB-QVTSOHHYSA-N 1 0 540.546 6.213 1 30 KKEFRO CCCC[NH2+][C@H](CC)CN=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083883 561835832 /nfs/dbraw/zinc/83/58/32/561835832.db2.gz GGZVITLYEKFQHE-FWAWHQTPSA-N 1 0 518.916 7.176 1 30 KKEFRO CCCC[NH2+][C@H](CC)CN=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083893 561835866 /nfs/dbraw/zinc/83/58/66/561835866.db2.gz GGZVITLYEKFQHE-HBGMIUPDSA-N 1 0 518.916 7.176 1 30 KKEFRO CCCC[NH2+][C@H](CC)C/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086806 561836479 /nfs/dbraw/zinc/83/64/79/561836479.db2.gz VDTAXQXKCJJTLG-NRNGFNKTSA-N 1 0 534.022 6.598 1 30 KKEFRO CCCC[NH2+][C@H](CC)C/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098766 561838406 /nfs/dbraw/zinc/83/84/06/561838406.db2.gz GRISEQYIRIRORG-HBOOJQJESA-N 1 0 534.022 6.598 1 30 KKEFRO CC[NH+](CC)CCO/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099669 561838498 /nfs/dbraw/zinc/83/84/98/561838498.db2.gz JNNXNBLIENMIHA-DZFJRQEYSA-N 1 0 522.860 5.992 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCCc2ccccc2)cc1 ZINC000027207539 561846207 /nfs/dbraw/zinc/84/62/07/561846207.db2.gz KOAXXEFJJQSARN-QNGWXLTQSA-O 1 0 613.847 9.519 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccc(C(N)=O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027313062 561851096 /nfs/dbraw/zinc/85/10/96/561851096.db2.gz LVIBJQNHJXJMOW-SAZILOTDSA-N 1 0 705.708 6.989 1 30 KKEFRO CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027320874 561852555 /nfs/dbraw/zinc/85/25/55/561852555.db2.gz HQBZBPOFKJOFHW-UHFFFAOYSA-N 1 0 653.730 6.247 1 30 KKEFRO COc1ccc(-c2c(C#N)c3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC(C)C)cn3Cc2ccccc2F)cc1 ZINC000027321978 561852751 /nfs/dbraw/zinc/85/27/51/561852751.db2.gz MAZZXZLCOHJYLY-UHFFFAOYSA-N 1 0 607.686 5.470 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000027521997 561864340 /nfs/dbraw/zinc/86/43/40/561864340.db2.gz CUMNLLPTVALULI-GDWJVWIDSA-N 1 0 542.522 5.003 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3O)CC2)CC1 ZINC000027518856 561862639 /nfs/dbraw/zinc/86/26/39/561862639.db2.gz JLFLNZCJUVHUGI-GNVQSUKOSA-N 1 0 528.491 5.221 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000027525819 561865964 /nfs/dbraw/zinc/86/59/64/561865964.db2.gz WCDMWVUTXHNQLL-PGUFJCEWSA-N 1 0 544.764 7.530 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546596 561866897 /nfs/dbraw/zinc/86/68/97/561866897.db2.gz SDIARYHLHLQDHS-IJBIQLPJSA-N 1 0 698.576 8.035 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546593 561866911 /nfs/dbraw/zinc/86/69/11/561866911.db2.gz SDIARYHLHLQDHS-UAYKIUSHSA-N 1 0 698.576 8.035 1 30 KKEFRO C=CC[C@@H]1CCCN(CC2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000027550040 561867713 /nfs/dbraw/zinc/86/77/13/561867713.db2.gz BCZOCLLNEUBFJV-JDKJDOHTSA-N 1 0 736.625 9.251 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552789 561868472 /nfs/dbraw/zinc/86/84/72/561868472.db2.gz ASXZZPJDUJGTRI-UVFWRSLZSA-N 1 0 711.575 7.386 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553662 561868795 /nfs/dbraw/zinc/86/87/95/561868795.db2.gz HLLXSXCPLYJSSX-VGMGDSLCSA-N 1 0 670.522 7.255 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555885 561869595 /nfs/dbraw/zinc/86/95/95/561869595.db2.gz QBBGNPIZYIFEFU-NHSOAGNASA-N 1 0 668.506 7.811 1 30 KKEFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cc(NC(=N[C@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OCC ZINC000027617019 561872040 /nfs/dbraw/zinc/87/20/40/561872040.db2.gz JVLDMZOVQJAFSC-YFKMZPLFSA-N 1 0 561.630 5.762 1 30 KKEFRO [O-]c1c(F)cc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000027877424 561888802 /nfs/dbraw/zinc/88/88/02/561888802.db2.gz ASCFLSSLOPRLGI-UHFFFAOYSA-N 1 0 626.613 6.536 1 30 KKEFRO CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896183 561890301 /nfs/dbraw/zinc/89/03/01/561890301.db2.gz GRYTVECEMJBDQH-ZZICDDFFSA-N 1 0 691.540 9.098 1 30 KKEFRO CN(C)/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896829 561890422 /nfs/dbraw/zinc/89/04/22/561890422.db2.gz OFLFUJXENIVSMT-DLQAREQWSA-N 1 0 690.556 8.623 1 30 KKEFRO CN(C/C(=N\OCCO)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900157 561890889 /nfs/dbraw/zinc/89/08/89/561890889.db2.gz IHIXHRXOBUMHTB-GNBZPKGJSA-N 1 0 672.481 6.388 1 30 KKEFRO N#Cc1ccc(-c2ccc([C@H](CC[NH2+]C3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000028102581 561901760 /nfs/dbraw/zinc/90/17/60/561901760.db2.gz HFILRXVROWPKNX-XMMPIXPASA-N 1 0 521.492 7.360 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(Cc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124467 561904755 /nfs/dbraw/zinc/90/47/55/561904755.db2.gz CJOFPUIXYQYKPH-JXMROGBWSA-N 1 0 609.155 7.283 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+](C[C@@H](C)O)C[C@H](C)O ZINC000028126648 561904981 /nfs/dbraw/zinc/90/49/81/561904981.db2.gz BCVLPPYKGAHAMX-RRSRKQOQSA-N 1 0 644.172 6.039 1 30 KKEFRO O=C1c2c(-c3ccccc3F)cc(N3CCC([NH+]4CCCC4)CC3)nc2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028135879 561906594 /nfs/dbraw/zinc/90/65/94/561906594.db2.gz RYJGYUSILVLLOY-UHFFFAOYSA-N 1 0 650.639 7.415 1 30 KKEFRO CCOc1ccc(Nc2nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)nc3c2CCCC3)cc1C[NH+](CC)CC ZINC000028259177 561912049 /nfs/dbraw/zinc/91/20/49/561912049.db2.gz LBXFCGCGMLGXMN-UHFFFAOYSA-N 1 0 556.542 6.705 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1OC ZINC000028262329 561912343 /nfs/dbraw/zinc/91/23/43/561912343.db2.gz OFKSEIXMCHBYHQ-UHFFFAOYSA-N 1 0 579.627 6.940 1 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCCC[NH+]2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028394284 561922819 /nfs/dbraw/zinc/92/28/19/561922819.db2.gz WLCVFIFUKJWBRL-UHFFFAOYSA-N 1 0 571.121 5.712 1 30 KKEFRO C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CC[N@@H+]1CC[C@H](O)C1 ZINC000028529944 561934473 /nfs/dbraw/zinc/93/44/73/561934473.db2.gz MIZWJDQIHFJVAY-MMTVBGGISA-N 1 0 565.501 5.517 1 30 KKEFRO O=C1N[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1C1CC[NH2+]CC1 ZINC000028570627 561938898 /nfs/dbraw/zinc/93/88/98/561938898.db2.gz PCROSQUDZNGXBN-QFIPXVFZSA-N 1 0 519.461 5.053 1 30 KKEFRO CN1CC[NH+](CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000028572805 561940401 /nfs/dbraw/zinc/94/04/01/561940401.db2.gz RNOFCYDKMWTQIE-ONDZYYNLSA-N 1 0 557.636 5.698 1 30 KKEFRO CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028642969 561943913 /nfs/dbraw/zinc/94/39/13/561943913.db2.gz NGJINMWFHBBBES-VCNVVWDHSA-N 1 0 584.629 5.416 1 30 KKEFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000028643354 561944069 /nfs/dbraw/zinc/94/40/69/561944069.db2.gz LUAVVQHIDQPPHK-KUKFKUQFSA-N 1 0 575.536 7.050 1 30 KKEFRO CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028644831 561944429 /nfs/dbraw/zinc/94/44/29/561944429.db2.gz NACOUJVLMZQCEM-KUKFKUQFSA-N 1 0 599.664 5.560 1 30 KKEFRO CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1 ZINC000028644971 561944478 /nfs/dbraw/zinc/94/44/78/561944478.db2.gz RJOBAMCJHCXDIO-FEBMMXQDSA-N 1 0 537.724 6.361 1 30 KKEFRO C[C@H]1CC[C@@H](CO)[N@@H+]1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650031 561945846 /nfs/dbraw/zinc/94/58/46/561945846.db2.gz WINUHWGZINJIJQ-IQCXILKMSA-N 1 0 542.511 5.450 1 30 KKEFRO Nc1nc([C@@H](CC[NH+]2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702676 561947217 /nfs/dbraw/zinc/94/72/17/561947217.db2.gz SBRIDGLDKPYFJY-JOCHJYFZSA-N 1 0 588.593 6.572 1 30 KKEFRO COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CC[NH+](Cc4ccc(-c5cncc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704504 561948701 /nfs/dbraw/zinc/94/87/01/561948701.db2.gz CUENABWMXANJQD-UHFFFAOYSA-N 1 0 575.644 5.772 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc3ccccc3s2)c1 ZINC000028764474 561959174 /nfs/dbraw/zinc/95/91/74/561959174.db2.gz VZNDXNZUSHSFFI-YRNVUSSQSA-N 1 0 524.752 6.028 1 30 KKEFRO COC(=O)c1ccc(C[NH+]2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1 ZINC000028818941 561965480 /nfs/dbraw/zinc/96/54/80/561965480.db2.gz FHFNDIVJRLHNNN-UHFFFAOYSA-N 1 0 505.669 5.258 1 30 KKEFRO CN(C)c1nc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126965 561999190 /nfs/dbraw/zinc/99/91/90/561999190.db2.gz IIHHZZWBKMCFLK-UHFFFAOYSA-N 1 0 528.660 5.833 1 30 KKEFRO CO/N=C(\CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227126 562008458 /nfs/dbraw/zinc/00/84/58/562008458.db2.gz DUJCBRGUNYAAHY-ZZICDDFFSA-N 1 0 675.541 9.514 1 30 KKEFRO CO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226663 562008405 /nfs/dbraw/zinc/00/84/05/562008405.db2.gz TUUDVKRGCJZJKQ-JMGGXEQVSA-N 1 0 690.512 7.921 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223945 562007702 /nfs/dbraw/zinc/00/77/02/562007702.db2.gz RNLBAKIMAUIWHO-BEKDWERHSA-N 1 0 597.587 6.237 1 30 KKEFRO CO/N=C(\CO/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224156 562007738 /nfs/dbraw/zinc/00/77/38/562007738.db2.gz BXQKWYXIIQBPNH-UXXNUBHPSA-N 1 0 689.524 9.178 1 30 KKEFRO CO/N=C(\COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225000 562007960 /nfs/dbraw/zinc/00/79/60/562007960.db2.gz SGSRPJMSWTTYSL-ZHIUHAEGSA-N 1 0 663.486 8.570 1 30 KKEFRO COc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464909 562024091 /nfs/dbraw/zinc/02/40/91/562024091.db2.gz BMFIKSDWRTVGGF-SSEXGKCCSA-N 1 0 732.929 6.144 1 30 KKEFRO CCCCCCCCc1csc(N2CCc3cc(NC(=S)Nc4ccc(CC[NH2+]C[C@H](O)c5cccnc5)cc4)ccc32)n1 ZINC000034801626 562041202 /nfs/dbraw/zinc/04/12/02/562041202.db2.gz ZCBPJVOMBQECAQ-XIFFEERXSA-N 1 0 628.912 7.810 1 30 KKEFRO CCCCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801608 562041203 /nfs/dbraw/zinc/04/12/03/562041203.db2.gz VHJGCEWLQCWKEL-YTTGMZPUSA-N 1 0 605.805 5.369 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000034804257 562043078 /nfs/dbraw/zinc/04/30/78/562043078.db2.gz TWDSSLGDUOHXCF-HHHXNRCGSA-N 1 0 566.561 7.533 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)N=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)Nc1ccccc1 ZINC000036284597 562053185 /nfs/dbraw/zinc/05/31/85/562053185.db2.gz MKCSUDXYLKEVKI-QHCPKHFHSA-N 1 0 611.600 7.090 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC ZINC000036284539 562053200 /nfs/dbraw/zinc/05/32/00/562053200.db2.gz AQAXYNVATGCPNT-GOSISDBHSA-N 1 0 551.957 5.451 1 30 KKEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[C@@H]([NH+](C)C)C4)n3)c2)c1 ZINC000036287282 562054774 /nfs/dbraw/zinc/05/47/74/562054774.db2.gz SZQZHZOCBPSZIO-CLJLJLNGSA-N 1 0 501.700 5.387 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324449 562055506 /nfs/dbraw/zinc/05/55/06/562055506.db2.gz IEYQHTJOUJKMRE-CYCSKUDLSA-N 1 0 546.527 6.466 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1 ZINC000036331708 562056925 /nfs/dbraw/zinc/05/69/25/562056925.db2.gz QYEIOHNJEHAWMZ-SAIUNTKASA-O 1 0 634.948 8.341 1 30 KKEFRO CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccsc2)COC1 ZINC000036331711 562056940 /nfs/dbraw/zinc/05/69/40/562056940.db2.gz NKWCEMHGUIZKIR-UHFFFAOYSA-N 1 0 524.832 7.654 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351738 562059182 /nfs/dbraw/zinc/05/91/82/562059182.db2.gz WLEPXFAEZWYFFN-XIFFEERXSA-N 1 0 570.568 7.630 1 30 KKEFRO C[NH+]1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351807 562059367 /nfs/dbraw/zinc/05/93/67/562059367.db2.gz XACSERVYMUAAIG-QFWOEDSFSA-N 1 0 537.539 5.696 1 30 KKEFRO C[NH+]1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351801 562059407 /nfs/dbraw/zinc/05/94/07/562059407.db2.gz OAEIHQHOGFZFNG-QFWOEDSFSA-N 1 0 521.084 5.181 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059438 /nfs/dbraw/zinc/05/94/38/562059438.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 1 0 554.113 7.115 1 30 KKEFRO CCCCCCCCCCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCC[NH+](CC)CC)cc1 ZINC000036748771 562061177 /nfs/dbraw/zinc/06/11/77/562061177.db2.gz WLZWHGMXPWUPLO-FZKWRIDDSA-N 1 0 507.803 9.636 1 30 KKEFRO C=CC[C@@H]1C=C[C@H](O/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](CO)O1 ZINC000038149170 562065911 /nfs/dbraw/zinc/06/59/11/562065911.db2.gz BFJKGHQRGJNSAY-CATXTZAESA-N 1 0 523.677 5.817 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1 ZINC000038157302 562068588 /nfs/dbraw/zinc/06/85/88/562068588.db2.gz QMVRPAJQEHCXEA-KKLWWLSJSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1 ZINC000038157305 562068638 /nfs/dbraw/zinc/06/86/38/562068638.db2.gz QMVRPAJQEHCXEA-NOCHOARKSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157295 562068642 /nfs/dbraw/zinc/06/86/42/562068642.db2.gz IATPUXJNXPEIBC-CONSDPRKSA-N 1 0 590.826 6.556 1 30 KKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157315 562068657 /nfs/dbraw/zinc/06/86/57/562068657.db2.gz BPKBBVZVTPPPBP-XZWHSSHBSA-N 1 0 517.775 7.508 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157356 562068821 /nfs/dbraw/zinc/06/88/21/562068821.db2.gz PZLMQARCVABTNH-BHYZAODMSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157399 562068870 /nfs/dbraw/zinc/06/88/70/562068870.db2.gz DBAVXLWRIXGFKJ-SAIUNTKASA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157384 562068875 /nfs/dbraw/zinc/06/88/75/562068875.db2.gz LBNVHEHYFMHGHA-JDXGNMNLSA-N 1 0 533.774 6.602 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157385 562068905 /nfs/dbraw/zinc/06/89/05/562068905.db2.gz LBNVHEHYFMHGHA-DGPALRBDSA-N 1 0 533.774 6.602 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157441 562069002 /nfs/dbraw/zinc/06/90/02/562069002.db2.gz UXPHFNPUHVITRY-JSOSNVBQSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2cccc[n+]2CC)C1 ZINC000038157432 562069033 /nfs/dbraw/zinc/06/90/33/562069033.db2.gz AURHGHMHMUQEIH-JDXGNMNLSA-O 1 0 519.791 7.123 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157426 562069046 /nfs/dbraw/zinc/06/90/46/562069046.db2.gz SXXLEEZODPFHAR-UZNNEEJFSA-N 1 0 589.882 8.162 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](CC3CC3)CC4)cc2)c1 ZINC000038157833 562069631 /nfs/dbraw/zinc/06/96/31/562069631.db2.gz LDNCQUAOPIRLNF-HKBQPEDESA-N 1 0 544.596 7.441 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157910 562069858 /nfs/dbraw/zinc/06/98/58/562069858.db2.gz VVQXSDPLKCPWGQ-UHFFFAOYSA-N 1 0 548.514 7.421 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159129 562070415 /nfs/dbraw/zinc/07/04/15/562070415.db2.gz LBPSQBNFXZNKTN-UHFFFAOYSA-O 1 0 535.818 8.402 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000038913751 562072531 /nfs/dbraw/zinc/07/25/31/562072531.db2.gz WWYUMKLLEQVAJT-UHFFFAOYSA-N 1 0 522.078 5.760 1 30 KKEFRO C[NH+](C)Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040413026 562075459 /nfs/dbraw/zinc/07/54/59/562075459.db2.gz UVEQLXUXABFFME-AREMUKBSSA-N 1 0 516.049 5.242 1 30 KKEFRO C[N@@H+]1C[C@H](c2cccc(F)c2)[C@]2(CCC/C(=C\c3cccc(F)c3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000040425437 562076555 /nfs/dbraw/zinc/07/65/55/562076555.db2.gz MJLACLKERGZVIC-BSLASGBDSA-N 1 0 519.591 7.062 1 30 KKEFRO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)C=CN[C@@H]4[NH3+])c2)c1 ZINC000103532400 560050954 /nfs/dbraw/zinc/05/09/54/560050954.db2.gz WRTKKIUHOHASEU-RFDDTNRBSA-N 1 0 540.704 6.480 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](C=CC(=O)C1(Cc2ccc(O)c(OC)c2)CCCC1)Cc1cc(NC(=[NH2+])NC)c(O)c(OC)c1 ZINC000085597083 560063198 /nfs/dbraw/zinc/06/31/98/560063198.db2.gz KXNSDHDZJIGHCB-XSEIIIHRSA-N 1 0 551.728 6.348 1 30 biogenic,in-vitro KKEFRO COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CCCC[C@@]32c2ccc(O)c(O)c2)ccc1O ZINC000085626070 560069291 /nfs/dbraw/zinc/06/92/91/560069291.db2.gz AKYYVCMSRCHFKD-RTPDEOTISA-N 1 0 595.736 5.198 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)C)[C@@H]2C[C@H](CNC(N)=[NH2+])C=C[C@H]2OC)c1 ZINC000085625049 560069456 /nfs/dbraw/zinc/06/94/56/560069456.db2.gz MFWSSTBPPDKDAH-GXTYKTNGSA-N 1 0 567.815 6.572 1 30 biogenic,in-vitro KKEFRO C=C1[C@@H]2[C@@H](OC)[C@@](C(=O)CCc3cccc(-c4ccc([C@H](C[NH2+]C)c5ccc(O)cc5)c(O)c4)c3)(C[C@@H]2CO)C1(C)C ZINC000085546279 560070612 /nfs/dbraw/zinc/07/06/12/560070612.db2.gz NMRFBVRTCCZSGE-RNTNCIPMSA-N 1 0 569.742 5.844 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4ccc([C@H](C[NH2+]C)c5ccc(O)cc5)c(O)c4)c3)(C1(C)C)[C@@]2(O)OC ZINC000085546223 560070774 /nfs/dbraw/zinc/07/07/74/560070774.db2.gz QDFBFAHEOVRXSI-QUQPKEQASA-N 1 0 585.741 5.164 1 30 biogenic,in-vitro KKEFRO CC(=O)NCC[NH2+][C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1 ZINC000043151954 562646409 /nfs/dbraw/zinc/64/64/09/562646409.db2.gz GFVSLDANFPBOML-WSNNEZGNSA-N 1 0 590.584 6.216 1 30 KKEFRO CCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000043334988 562647876 /nfs/dbraw/zinc/64/78/76/562647876.db2.gz DMZHKPKFWPVJBU-UHFFFAOYSA-N 1 0 504.656 6.367 1 30 KKEFRO CCCCCCCCCC(=O)Oc1ccc(CC[n+]2c(C)cc(C)cc2C)cc1OC(=O)CCCCCCCCC ZINC000043362201 562648037 /nfs/dbraw/zinc/64/80/37/562648037.db2.gz YTRJKOHLONWGKC-UHFFFAOYSA-N 1 0 566.847 9.234 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1cc(F)cc(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000043382116 562648201 /nfs/dbraw/zinc/64/82/01/562648201.db2.gz MRKGRXSWMUHPLG-VWLOTQADSA-N 1 0 577.560 6.353 1 30 KKEFRO CCCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043845671 562650966 /nfs/dbraw/zinc/65/09/66/562650966.db2.gz BWSLXRMSIIQOKN-UHFFFAOYSA-N 1 0 588.774 7.913 1 30 KKEFRO CCCCCCCCCCCCCCCCO[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043947177 562651331 /nfs/dbraw/zinc/65/13/31/562651331.db2.gz ACYYFDHUIMGRCN-IGYGKHONSA-N 1 0 547.801 7.340 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1 ZINC000044005760 562651413 /nfs/dbraw/zinc/65/14/13/562651413.db2.gz KGJHDEYCFBZVGY-QHCPKHFHSA-N 1 0 558.689 6.996 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CC[C@@H]2c3ccccc3CC[C@H]2C1)c1ccc(F)cc1 ZINC000044053027 562651936 /nfs/dbraw/zinc/65/19/36/562651936.db2.gz YYQMXYFPXXHSAR-OIFPXGRLSA-N 1 0 592.599 7.705 1 30 KKEFRO C[NH+]1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC4)CC3)c(-c3ccccc3)c2)CC1 ZINC000044280719 562652886 /nfs/dbraw/zinc/65/28/86/562652886.db2.gz PTUYLYPDSJMPGU-UHFFFAOYSA-N 1 0 550.707 6.123 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](CC)CC4)c(OC)cc32)cc1Cl ZINC000044281478 562653154 /nfs/dbraw/zinc/65/31/54/562653154.db2.gz JHXINQXFXGCUKE-UHFFFAOYSA-N 1 0 634.250 6.903 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O ZINC000044305498 562653459 /nfs/dbraw/zinc/65/34/59/562653459.db2.gz ALMJCGGZFLDJGR-SSBOKUKZSA-O 1 0 550.805 5.400 1 30 KKEFRO CN(C)C(=O)O[C@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044404622 562656514 /nfs/dbraw/zinc/65/65/14/562656514.db2.gz YEIAMNOHYKXSFB-PZJWPPBQSA-N 1 0 566.058 5.587 1 30 KKEFRO N#Cc1cccc(C(=O)NC2CC[NH+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000045192649 562658601 /nfs/dbraw/zinc/65/86/01/562658601.db2.gz PMXFNQKBUCZGRU-CSKARUKUSA-N 1 0 513.469 5.059 1 30 KKEFRO O=C(C=Cc1ccc(-c2ccccc2)cc1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045202594 562659137 /nfs/dbraw/zinc/65/91/37/562659137.db2.gz SEISZUHOBPZOFU-XMHGGMMESA-N 1 0 517.717 8.243 1 30 KKEFRO O=C(C=Cc1ccc(Br)cc1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045228980 562659533 /nfs/dbraw/zinc/65/95/33/562659533.db2.gz RNKOIPPXDAMEHQ-NTEUORMPSA-N 1 0 520.515 7.339 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339193 562661556 /nfs/dbraw/zinc/66/15/56/562661556.db2.gz MXMABCVCSRDSMR-LEWJYISDSA-N 1 0 503.462 6.075 1 30 KKEFRO [NH2+]=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000045496869 562662719 /nfs/dbraw/zinc/66/27/19/562662719.db2.gz ZKGCHTUYVMLBSI-DEOSSOPVSA-N 1 0 519.630 5.066 1 30 KKEFRO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 ZINC000049605267 562665622 /nfs/dbraw/zinc/66/56/22/562665622.db2.gz BAADBJYUCXFWTI-UHFFFAOYSA-N 1 0 538.577 6.505 1 30 KKEFRO N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000049605525 562666010 /nfs/dbraw/zinc/66/60/10/562666010.db2.gz FPJIHPVTEQIIEM-UHFFFAOYSA-N 1 0 603.188 7.202 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000049614016 562666540 /nfs/dbraw/zinc/66/65/40/562666540.db2.gz JBRADNIHEDHWFN-XLIBHFEYSA-N 1 0 574.549 7.359 1 30 KKEFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1 ZINC000049614429 562666570 /nfs/dbraw/zinc/66/65/70/562666570.db2.gz RHTBDWUASNTDIZ-MLQUEILVSA-N 1 0 714.854 6.668 1 30 KKEFRO CCCCCCCNC(=O)NC[C@@H]1CCC[N@H+](CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000049625780 562666898 /nfs/dbraw/zinc/66/68/98/562666898.db2.gz VSYMJOCKAVGWBH-RQOTYCFOSA-N 1 0 539.592 6.275 1 30 KKEFRO C=C(C)Cn1cc(C2CC[NH+](CCN3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c2ccccc21 ZINC000049626412 562667161 /nfs/dbraw/zinc/66/71/61/562667161.db2.gz YIQILAIZPMYPBM-UHFFFAOYSA-N 1 0 599.823 7.077 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NC3CC[NH+](CCN4CCc5c(cccc5C(F)(F)F)C4)CC3)cc2)cc1 ZINC000049626616 562667286 /nfs/dbraw/zinc/66/72/86/562667286.db2.gz WVLFVYOOGKVCGL-UHFFFAOYSA-N 1 0 532.610 5.497 1 30 KKEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)c(Cl)c5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695506 562670673 /nfs/dbraw/zinc/67/06/73/562670673.db2.gz KJJHOXYCRFSKEX-UHFFFAOYSA-N 1 0 727.158 6.240 1 30 KKEFRO CS(=O)(=O)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049723157 562673012 /nfs/dbraw/zinc/67/30/12/562673012.db2.gz REEHVCPDJGTBRM-WOQJSSNBSA-N 1 0 657.880 8.176 1 30 KKEFRO N#Cc1cccc(C(=O)N2CCO[C@](CC[NH+]3CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000049746830 562674635 /nfs/dbraw/zinc/67/46/35/562674635.db2.gz GZXPCKXFIIOLCJ-HKBQPEDESA-N 1 0 548.514 6.503 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CC[N@@H+](C(C)(C)C)CC3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780848 562682348 /nfs/dbraw/zinc/68/23/48/562682348.db2.gz LRJYGHMKTIYPPQ-DKXJNTTGSA-N 1 0 624.641 8.065 1 30 KKEFRO CN(Cc1cccnc1)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049785934 562684156 /nfs/dbraw/zinc/68/41/56/562684156.db2.gz FTPSLUIIHZVLSH-LJUMEUDFSA-N 1 0 642.720 5.499 1 30 KKEFRO N#Cc1cnc2c(Br)cc(NCc3cn(CC[C@@H]4CCC[NH2+]4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881741 562691107 /nfs/dbraw/zinc/69/11/07/562691107.db2.gz FIMFYDKNWOUFLC-INIZCTEOSA-N 1 0 569.870 5.751 1 30 KKEFRO COCC1=NC(C)=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N1CCCCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000049899094 562693034 /nfs/dbraw/zinc/69/30/34/562693034.db2.gz LPTPYTCKPRTUIS-SSEXGKCCSA-N 1 0 564.677 5.541 1 30 KKEFRO CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902349 562693309 /nfs/dbraw/zinc/69/33/09/562693309.db2.gz DIISULLEIDDLEJ-AIAROPHDSA-N 1 0 740.613 8.463 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000049908053 562693421 /nfs/dbraw/zinc/69/34/21/562693421.db2.gz GGOSEAAKTMCIQY-UHFFFAOYSA-N 1 0 555.644 7.895 1 30 KKEFRO CC1(C)CCC(C)(C)c2c1ccc(C1CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)c2OCC(N)=O ZINC000049917517 562693527 /nfs/dbraw/zinc/69/35/27/562693527.db2.gz JWNKHVSRZFJJJR-UHFFFAOYSA-N 1 0 620.838 6.828 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(Cl)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053293492 562697176 /nfs/dbraw/zinc/69/71/76/562697176.db2.gz MHKFDBACUXPWSY-UVMMSNCQSA-N 1 0 580.169 5.465 1 30 KKEFRO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCC[N@H+](CCc3ccccc3)CC2)cc1 ZINC000053293958 562697230 /nfs/dbraw/zinc/69/72/30/562697230.db2.gz UOPQEEUABAIIAF-MEIHLTSWSA-N 1 0 517.117 6.151 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053295464 562697341 /nfs/dbraw/zinc/69/73/41/562697341.db2.gz UVJWKUDYNQQVDM-UHFFFAOYSA-N 1 0 559.636 5.840 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(OC(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053313020 562697622 /nfs/dbraw/zinc/69/76/22/562697622.db2.gz XHXHVPDACROHEJ-UVMMSNCQSA-N 1 0 629.720 5.711 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@@H+](C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058534120 562698652 /nfs/dbraw/zinc/69/86/52/562698652.db2.gz PNWAPPMSOGHJLK-JPYHZWLXSA-N 1 0 570.124 6.880 1 30 KKEFRO C=C(C[NH2+]CCO)[C@@H]1CC[C@]2(CO)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 ZINC000058582283 562699925 /nfs/dbraw/zinc/69/99/25/562699925.db2.gz RVOSKZUOYROBAO-VFUWXHBOSA-N 1 0 501.796 5.559 1 30 KKEFRO C=C(C[NH2+]C(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583312 562700077 /nfs/dbraw/zinc/70/00/77/562700077.db2.gz AVACJPQOQGXSMI-LOYHVIPDSA-N 1 0 599.719 6.320 1 30 KKEFRO C=C(C[NH2+]C(C)(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583310 562700089 /nfs/dbraw/zinc/70/00/89/562700089.db2.gz LGKHZXIFKYWRMS-LOYHVIPDSA-N 1 0 613.746 6.710 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)C=Cc2ccccc2)CC1 ZINC000064286980 562704707 /nfs/dbraw/zinc/70/47/07/562704707.db2.gz XWLZXMSZXWJONT-MBGGJNPXSA-N 1 0 542.551 7.905 1 30 KKEFRO CC(C)[N@H+](CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000064470237 562705843 /nfs/dbraw/zinc/70/58/43/562705843.db2.gz PSLHRUILNLJKQN-SNUWEPMUSA-N 1 0 515.048 6.375 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000064490898 562705979 /nfs/dbraw/zinc/70/59/79/562705979.db2.gz QRCWAKBEVHNIEM-ZCGWPHLNSA-N 1 0 535.613 7.661 1 30 aggregator KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@H](C)CO ZINC000064510667 562706173 /nfs/dbraw/zinc/70/61/73/562706173.db2.gz NVOIKGFSSQURNJ-QTIPCHSNSA-N 1 0 527.084 5.786 1 30 KKEFRO CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc(F)cc1 ZINC000064526288 562706603 /nfs/dbraw/zinc/70/66/03/562706603.db2.gz JJEFBEPQSVNUQO-FTJBHMTQSA-N 1 0 566.561 7.268 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)c2sc3ccccc3c2Cl)CC1 ZINC000064574081 562708745 /nfs/dbraw/zinc/70/87/45/562708745.db2.gz MWLKHNXRRGLOHK-LUAWRHEFSA-N 1 0 607.047 9.108 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNC(=O)c2cccs2)C1 ZINC000064622105 562708886 /nfs/dbraw/zinc/70/88/86/562708886.db2.gz RYECAVBLJLROOW-VZNHHXIYSA-N 1 0 536.569 7.117 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@H]([NH+]2CCCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066077819 562710323 /nfs/dbraw/zinc/71/03/23/562710323.db2.gz VFQCOOQOMVQYEV-DVKBMCPXSA-N 1 0 559.570 7.586 1 30 KKEFRO N#Cc1ccc(-c2ccc(NC(=O)[C@H](NCC[NH+]3CCCCC3)c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)cc2)cc1 ZINC000066101591 562711361 /nfs/dbraw/zinc/71/13/61/562711361.db2.gz SUUYNIREQJBNCI-JHABJTISSA-N 1 0 598.751 6.215 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc(C[C@H](O)C[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104432 562711697 /nfs/dbraw/zinc/71/16/97/562711697.db2.gz PLRZDAARMASYET-VWLOTQADSA-N 1 0 520.555 5.419 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2cccc(C#N)n2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071329183 562718815 /nfs/dbraw/zinc/71/88/15/562718815.db2.gz JQPBVGHYLPNZFT-CLYVBNDRSA-N 1 0 606.476 6.715 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2cccc(C#N)n2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071329182 562718836 /nfs/dbraw/zinc/71/88/36/562718836.db2.gz JQPBVGHYLPNZFT-MYUZEXMDSA-N 1 0 606.476 6.715 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(CCNC(=O)c3c(Cl)cncc3Cl)CC2)CC1 ZINC000071330755 562719159 /nfs/dbraw/zinc/71/91/59/562719159.db2.gz WKCVSORKZAKKCN-SXBRIOAWSA-N 1 0 568.343 5.956 1 30 KKEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)C4CCCCC4)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 ZINC000072107120 562721190 /nfs/dbraw/zinc/72/11/90/562721190.db2.gz XTINEJVNUGCLAD-JOCHJYFZSA-N 1 0 620.728 5.593 1 30 KKEFRO CCCCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2 ZINC000072112597 562722121 /nfs/dbraw/zinc/72/21/21/562722121.db2.gz PQYBXNRMHWLMRW-CZNDPXEESA-N 1 0 632.846 5.412 1 30 KKEFRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCC[NH3+])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000072123231 562724692 /nfs/dbraw/zinc/72/46/92/562724692.db2.gz HFRQHSFQIRQETC-XWEVEMRCSA-N 1 0 512.779 5.403 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CCCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000072129325 562726441 /nfs/dbraw/zinc/72/64/41/562726441.db2.gz IKLNNURAIFQORE-SANMLTNESA-N 1 0 676.377 6.381 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H]([NH2+]Cc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072147807 562729892 /nfs/dbraw/zinc/72/98/92/562729892.db2.gz QTKOZNOELLHMIX-QCCCCPFFSA-N 1 0 620.609 7.502 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCOc1ccc(C[NH2+]C(C)C)cc1 ZINC000073219070 562736177 /nfs/dbraw/zinc/73/61/77/562736177.db2.gz WIFKVECUZJKXMX-UHFFFAOYSA-N 1 0 545.058 6.829 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH+]2CCCC2)o1 ZINC000073223354 562736484 /nfs/dbraw/zinc/73/64/84/562736484.db2.gz MIEIWELMCWAXHZ-UHFFFAOYSA-N 1 0 517.004 6.489 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cncnc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073240613 562736879 /nfs/dbraw/zinc/73/68/79/562736879.db2.gz UAKHJDUBVXTVHZ-UHFFFAOYSA-N 1 0 540.627 5.532 1 30 KKEFRO 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)OCCCN1CC[NH2+]CC1)C4=O)C3=O ZINC000082164636 562741200 /nfs/dbraw/zinc/74/12/00/562741200.db2.gz NRYVLLLPQPRGOZ-ICDXUFKOSA-N 1 0 754.965 6.993 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCc3ccccc3)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084605017 562744340 /nfs/dbraw/zinc/74/43/40/562744340.db2.gz VVLQBODXCFQBQI-UHFFFAOYSA-N 1 0 524.681 7.570 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3=NO[C@H](c4ccccc4-c4cncnc4)N3c3ccc(N4CC[NH2+]CC4)cc3)o2)c1 ZINC000084653923 562747074 /nfs/dbraw/zinc/74/70/74/562747074.db2.gz GFOXUTMJYHNVNY-MGBGTMOVSA-N 1 0 553.626 5.582 1 30 KKEFRO CCCCCCC[C@@H](OC(N)=O)c1cccc(C[NH+]2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084669837 562748120 /nfs/dbraw/zinc/74/81/20/562748120.db2.gz BISRNJBNIIHHOX-MGBGTMOVSA-N 1 0 625.637 9.012 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH+]3CCCC3)n2)C[C@H]1C ZINC000084757439 562752428 /nfs/dbraw/zinc/75/24/28/562752428.db2.gz ICYDNJGGBZMMSI-BCHFMIIMSA-N 1 0 707.642 7.717 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3C[NH2+]C3)n2)C[C@H]1C ZINC000084757736 562752475 /nfs/dbraw/zinc/75/24/75/562752475.db2.gz RLAXPKOFCAQUQV-CMJOXMDJSA-N 1 0 665.561 6.765 1 30 KKEFRO CCN(C/C(=N\OC)[C@H](CC[NH+]1CCC(n2c3ccccc3n(CC(N)=O)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095541927 562756414 /nfs/dbraw/zinc/75/64/14/562756414.db2.gz LZETVSMMDKRIBU-UVIULGBXSA-N 1 0 748.539 6.877 1 30 KKEFRO COC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095544657 562757765 /nfs/dbraw/zinc/75/77/65/562757765.db2.gz FGXTUVAHIAUNGQ-ICYJQEQESA-N 1 0 735.549 8.251 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544832 562757919 /nfs/dbraw/zinc/75/79/19/562757919.db2.gz YLMURQOFHMQRRU-PGUFJCEWSA-N 1 0 800.064 7.880 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(C(N)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545347 562758026 /nfs/dbraw/zinc/75/80/26/562758026.db2.gz SYLAELUHIQTVAM-UHFFFAOYSA-N 1 0 798.397 6.080 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@H](C[C@H](O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548304 562759248 /nfs/dbraw/zinc/75/92/48/562759248.db2.gz WYYLASXIFHLJPX-ITXXOIHTSA-N 1 0 770.639 7.418 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558058 562762331 /nfs/dbraw/zinc/76/23/31/562762331.db2.gz KEIDAWJRPFNTCH-AGPALHORSA-N 1 0 755.628 8.397 1 30 KKEFRO CC(C)(C)ONC(=O)CCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=[NH+]c2ccccc2[C@@H]1CC(=O)NCc1ccccc1 ZINC000095561755 562763458 /nfs/dbraw/zinc/76/34/58/562763458.db2.gz WYGUAPAVAGHGPG-DHUJRADRSA-N 1 0 631.821 7.923 1 30 KKEFRO COc1ccc2c(c1)[C@H](CC(C)=O)N(c1ccc(C#CC3([NH3+])CCCCC3)cc1)C(c1cc(OC)cc(OC)c1)=C2 ZINC000095568486 562766694 /nfs/dbraw/zinc/76/66/94/562766694.db2.gz KZHALCMPCCGEAY-UMSFTDKQSA-N 1 0 550.699 6.764 3 30 KKEFRO CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C#N)c2)c1 ZINC000095587795 562774420 /nfs/dbraw/zinc/77/44/20/562774420.db2.gz ARTNIFMJMWARBW-IOWSJCHKSA-N 1 0 554.735 5.047 1 30 KKEFRO [NH3+]CCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1 ZINC000095591303 562775561 /nfs/dbraw/zinc/77/55/61/562775561.db2.gz FQNDUWGCAVNCOX-UHFFFAOYSA-N 1 0 610.799 5.482 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095608507 562783574 /nfs/dbraw/zinc/78/35/74/562783574.db2.gz MZWKRRCORZDFMD-JMBLRECUSA-N 1 0 766.324 7.374 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(F)(F)F ZINC000095616036 562787718 /nfs/dbraw/zinc/78/77/18/562787718.db2.gz OBLTUHUUKJQHRW-PGUFJCEWSA-N 1 0 836.446 9.566 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665540 562788160 /nfs/dbraw/zinc/78/81/60/562788160.db2.gz GCJIQCJGIRTHIS-YNNWKFQXSA-N 1 0 650.845 6.085 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cccnc2)c2ccc(N4CC[NH2+]CC4)cc2C3)cc1 ZINC000096270546 562793255 /nfs/dbraw/zinc/79/32/55/562793255.db2.gz KYNBQJNSKSZBTG-UHFFFAOYSA-N 1 0 551.650 6.041 1 30 KKEFRO Cc1cnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CC[NH+](C)CC2)o1 ZINC000096272927 562794358 /nfs/dbraw/zinc/79/43/58/562794358.db2.gz VXKHKPJWTVBJQO-UHFFFAOYSA-N 1 0 500.006 5.322 1 30 KKEFRO C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 ZINC000096273409 562794437 /nfs/dbraw/zinc/79/44/37/562794437.db2.gz FMERUWXQZUKUAL-RWSKJCERSA-N 1 0 559.795 6.179 1 30 KKEFRO C=CCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ccc(CC)cc21 ZINC000096273412 562794468 /nfs/dbraw/zinc/79/44/68/562794468.db2.gz MJRQGMBREBIHCB-YTCPBCGMSA-N 1 0 502.699 5.368 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@H]([N@@H+]2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096286261 562796092 /nfs/dbraw/zinc/79/60/92/562796092.db2.gz XWNBGDJPEXZSQM-QSEFLHEVSA-N 1 0 628.633 6.797 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@@H+]1CCC[C@@H]1COC ZINC000096306995 562796375 /nfs/dbraw/zinc/79/63/75/562796375.db2.gz HJOLBCDSMBNJFV-SQFSSCTGSA-N 1 0 626.157 7.087 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])c2ccccc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903256 562797889 /nfs/dbraw/zinc/79/78/89/562797889.db2.gz MLYWWRNZSIMANZ-ABJNLAGFSA-N 1 0 598.850 5.221 1 30 KKEFRO C=c1c(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)[nH]c(C)c1C(=O)CCC(=O)Oc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCC[NH+](C)C)cc2)cc1 ZINC000096910852 562800107 /nfs/dbraw/zinc/80/01/07/562800107.db2.gz LQWRDDJKIBSGJK-MWLOTUDMSA-N 1 0 736.913 9.415 1 30 KKEFRO CCCCCCCCCn1c2ccccc2n2c(-c3ccc[n+](CCCCCCCCC)c3)nc(-c3ccccc3)c2c1=O ZINC000096911157 562800148 /nfs/dbraw/zinc/80/01/48/562800148.db2.gz WHVGSTZNCOMTJV-UHFFFAOYSA-N 1 0 591.864 9.772 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928298 562802842 /nfs/dbraw/zinc/80/28/42/562802842.db2.gz HYJUKBJZOYYOGM-UHFFFAOYSA-N 1 0 661.181 7.735 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931406 562803240 /nfs/dbraw/zinc/80/32/40/562803240.db2.gz XMSCMGSFQFTUHZ-MKPDMIMOSA-N 1 0 502.567 5.350 1 30 KKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931348 562803246 /nfs/dbraw/zinc/80/32/46/562803246.db2.gz QDCWPWKUIUQGQM-SVBPBHIXSA-N 1 0 504.583 5.442 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931402 562803248 /nfs/dbraw/zinc/80/32/48/562803248.db2.gz VFAVAUDUAHMOQT-CLJLJLNGSA-N 1 0 534.525 5.241 1 30 KKEFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cc(NC(=N[C@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OCC ZINC000100049229 562806374 /nfs/dbraw/zinc/80/63/74/562806374.db2.gz JVLDMZOVQJAFSC-FVJJAWPOSA-N 1 0 561.630 5.762 1 30 KKEFRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@@H](O)c1ccc(Cl)c2ccccc21 ZINC000100691334 562807248 /nfs/dbraw/zinc/80/72/48/562807248.db2.gz MONBEXKBJMPBSL-JGCGQSQUSA-N 1 0 502.227 10.110 1 30 KKEFRO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC2CCCC2)CC1 ZINC000101193551 562809901 /nfs/dbraw/zinc/80/99/01/562809901.db2.gz KJMDUSOKYYLMSD-ZSRZAKKGSA-N 1 0 580.846 7.449 1 30 KKEFRO O=C(NC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000102269384 562813106 /nfs/dbraw/zinc/81/31/06/562813106.db2.gz ANCCACIMFBJXGH-OZIXAUCHSA-N 1 0 606.626 8.353 1 30 KKEFRO O=C(OC[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103023123 562814071 /nfs/dbraw/zinc/81/40/71/562814071.db2.gz SKAYGFFLRFARDX-ALHJQXIUSA-N 1 0 607.610 8.780 1 30 KKEFRO C=CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000103198939 562816013 /nfs/dbraw/zinc/81/60/13/562816013.db2.gz GTGLZPALDNZNII-NDEPHWFRSA-N 1 0 590.746 5.182 1 30 KKEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nc1 ZINC000103291430 562824217 /nfs/dbraw/zinc/82/42/17/562824217.db2.gz NEUFSOXNVGTMNW-LFHVHZEISA-O 1 0 518.600 5.418 1 30 KKEFRO O=C(Nc1ccc(Cl)cc1)C(C(=O)c1ccc(Br)cc1)[n+]1cccc(-c2ccc(Cl)cc2)n1 ZINC000136424771 562831168 /nfs/dbraw/zinc/83/11/68/562831168.db2.gz XDULJQZOZIVQAJ-UHFFFAOYSA-O 1 0 542.240 6.785 1 30 KKEFRO CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C ZINC000163637767 562849396 /nfs/dbraw/zinc/84/93/96/562849396.db2.gz FGUIICKZOGQQDP-UHFFFAOYSA-N 1 0 696.882 5.180 1 30 KKEFRO C[C@H](NC(=O)[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000165778141 562850290 /nfs/dbraw/zinc/85/02/90/562850290.db2.gz NCIJYXAVSLQJTO-CLBLHBHFSA-N 1 0 620.653 8.801 1 30 KKEFRO OC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000166296839 562850384 /nfs/dbraw/zinc/85/03/84/562850384.db2.gz SRMLNALOYZEEDP-IWWXRALLSA-N 1 0 623.653 8.674 1 30 KKEFRO CCCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169320847 562856508 /nfs/dbraw/zinc/85/65/08/562856508.db2.gz DAUFYGNQIBAVIT-RTCKRUSPSA-N 1 0 674.738 8.834 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)CCC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338966 562860348 /nfs/dbraw/zinc/86/03/48/562860348.db2.gz KFSLZBUUTJLFAK-JGCGQSQUSA-N 1 0 597.728 11.087 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339383 562860386 /nfs/dbraw/zinc/86/03/86/562860386.db2.gz QOPRVWWKYGHNSK-PMERELPUSA-N 1 0 591.472 9.794 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)CC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339619 562860425 /nfs/dbraw/zinc/86/04/25/562860425.db2.gz URMLPFGLDTZNNA-WJOKGBTCSA-N 1 0 583.701 10.697 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H]([NH3+])[C@@H](C)CC)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353253 562863389 /nfs/dbraw/zinc/86/33/89/562863389.db2.gz ZJZLJNBPEYEFRB-QUYPDPDHSA-N 1 0 599.838 5.392 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@H]1c1cccc(F)c1 ZINC000169704528 562869025 /nfs/dbraw/zinc/86/90/25/562869025.db2.gz WVTGBALXTIANOJ-VWLOTQADSA-N 1 0 579.516 7.013 3 30 KKEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C1CC[NH+](C(C)C)CC1 ZINC000169710246 562870575 /nfs/dbraw/zinc/87/05/75/562870575.db2.gz CJGKLFPGFVOXPF-QHCPKHFHSA-N 1 0 622.720 5.769 1 30 KKEFRO CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO ZINC000198682911 562872837 /nfs/dbraw/zinc/87/28/37/562872837.db2.gz APUVMPYXYOEPCI-QHKNHCAJSA-N 1 0 599.801 5.204 1 30 KKEFRO N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CC[NH+](Cc4ccccc4)CC3)cc(C(F)(F)F)c2)cc1 ZINC000201220508 562873479 /nfs/dbraw/zinc/87/34/79/562873479.db2.gz GZVJFRDNFCQFAH-UHFFFAOYSA-N 1 0 540.629 7.995 1 30 KKEFRO CC(C)C[N@H+](CC1CC1)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@H](C#N)C1 ZINC000221862446 562879327 /nfs/dbraw/zinc/87/93/27/562879327.db2.gz UBBYPDVMTKUBSI-AVCGJXAMSA-N 1 0 502.585 5.346 1 30 KKEFRO C#[N+]c1ccc([C@@H]2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000230576023 562881143 /nfs/dbraw/zinc/88/11/43/562881143.db2.gz KEUYAOJPQJIQBZ-GDLZYMKVSA-N 1 0 522.008 7.138 1 30 KKEFRO O=C(N[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)[C@@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253632557 562881990 /nfs/dbraw/zinc/88/19/90/562881990.db2.gz ACHIPRVQHDLTIJ-GCRSFRQPSA-N 1 0 636.652 7.773 1 30 KKEFRO O=C(N[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253632554 562881994 /nfs/dbraw/zinc/88/19/94/562881994.db2.gz ACHIPRVQHDLTIJ-ANJBIJILSA-N 1 0 636.652 7.773 1 30 KKEFRO 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)N2CC[NH2+]CC2)C(=O)C(C)(C)[C@@H]1CC3 ZINC000299841393 562888896 /nfs/dbraw/zinc/88/88/96/562888896.db2.gz ZPAUOAZEFKGGHV-FHZYILRCSA-N 1 0 668.963 8.379 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847014 562889804 /nfs/dbraw/zinc/88/98/04/562889804.db2.gz PNZIPFKTILSTEY-JCYYIGJDSA-N 1 0 562.839 7.688 1 30 KKEFRO 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 ZINC000299852326 562890901 /nfs/dbraw/zinc/89/09/01/562890901.db2.gz QKIWZBIQRLRSGF-ZADMVLHMSA-N 1 0 620.581 6.096 1 30 KKEFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000473112042 562898645 /nfs/dbraw/zinc/89/86/45/562898645.db2.gz CKDPJSAQYGTVFK-WCLVQGQUSA-N 1 0 530.814 6.777 1 30 KKEFRO C#CCOCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000473170029 562903178 /nfs/dbraw/zinc/90/31/78/562903178.db2.gz PKUHMWWBDBCXEG-UHFFFAOYSA-N 1 0 534.664 5.334 1 30 KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CC[NH+](C)C)c1ccccc1 ZINC000653714238 562908422 /nfs/dbraw/zinc/90/84/22/562908422.db2.gz DZMUNSHMBCIBDH-PSXMRANNSA-N 1 0 559.710 6.884 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+]CCCCCCCC)C1=CCOC1=O ZINC000653755608 562910838 /nfs/dbraw/zinc/91/08/38/562910838.db2.gz HGFVMXZCBWNNGZ-UBRUMZHQSA-N 1 0 545.761 6.062 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+]Cc1cccc(Cl)c1)C1=CCOC1=O ZINC000653755699 562910929 /nfs/dbraw/zinc/91/09/29/562910929.db2.gz UJFHXFTZNSDRCQ-OZBBJWENSA-N 1 0 558.115 5.555 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653767883 562911703 /nfs/dbraw/zinc/91/17/03/562911703.db2.gz ABCAJTNHZBVTMO-XXJPWZBZSA-N 1 0 566.743 5.443 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790477 562912594 /nfs/dbraw/zinc/91/25/94/562912594.db2.gz IYFNMYVSTJNCEG-ZWXJPIIXSA-N 1 0 584.538 5.266 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3ccccc32)cc1 ZINC000653791895 562912702 /nfs/dbraw/zinc/91/27/02/562912702.db2.gz LCFCIUGGTMGRLF-LQFQNGICSA-N 1 0 571.701 5.357 1 30 KKEFRO C[NH+](C)CC=CC(=O)Nc1cccc(Nc2nc(N=NCc3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1 ZINC000653792981 562912768 /nfs/dbraw/zinc/91/27/68/562912768.db2.gz JMURYEMKBCTGOW-RFIBRHTFSA-N 1 0 579.108 6.379 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1 ZINC000653822711 562914216 /nfs/dbraw/zinc/91/42/16/562914216.db2.gz XYGHSWJYJDPEQM-UHFFFAOYSA-N 1 0 545.724 7.518 1 30 KKEFRO 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 562915464 /nfs/dbraw/zinc/91/54/64/562915464.db2.gz FWJUZWUOETZTNW-USAPXKEJSA-N 1 0 600.563 6.662 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653864173 562916171 /nfs/dbraw/zinc/91/61/71/562916171.db2.gz UYWQLXAXPIVKNV-UHFFFAOYSA-N 1 0 629.907 10.660 1 30 KKEFRO N#Cc1c2ncnc(N3CC[NH+](Cc4ccccc4)CC3)c2n(C2CCCCCC2)c1C1CCCCCC1 ZINC000653912897 562917744 /nfs/dbraw/zinc/91/77/44/562917744.db2.gz QFADDTASKZIHPQ-UHFFFAOYSA-N 1 0 510.730 6.958 1 30 KKEFRO COC[C@@H]1CC[C@@]2(C)O[C@@]34C[C@@]15CC[C@@H](CO)[C@@]([NH3+])([C@H]25)[C@@H]3C#CC1(CCCCC1)c1cc(O)ccc1C[C@H]1C[C@H]4CC2(CCCC2)C1 ZINC000085542966 565140099 /nfs/dbraw/zinc/14/00/99/565140099.db2.gz PTGIYJRIDDTHQO-VBTJIPRESA-N 1 0 641.937 7.437 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]4C[C@@]35CC[C@@H](C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592299 565147033 /nfs/dbraw/zinc/14/70/33/565147033.db2.gz IRNJROBMZLLBEB-DSTKFNAWSA-N 1 0 668.929 6.842 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@@H](C)C[C@H]3[C@H]2[C@@H]1COC ZINC000085624957 565157893 /nfs/dbraw/zinc/15/78/93/565157893.db2.gz UOKUKKSKBZRTIH-ARMMUGOLSA-N 1 0 615.859 6.698 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])[C@H]1C=C[C@H](OC)[C@H](C1)[C@@H]2CCC(C)C ZINC000085625005 565158217 /nfs/dbraw/zinc/15/82/17/565158217.db2.gz ZPVPVQLJZSTXEQ-HGOLDRPQSA-N 1 0 603.848 6.696 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@@]3(O)CC[C@]45CCCC[C@@]4(c4ccc(O)c(O)c4)[C@H]3[C@H](C#C[C@@H]2Cc2ccccc2)C[NH2+]5)ccc1O ZINC000085626074 565159508 /nfs/dbraw/zinc/15/95/08/565159508.db2.gz JFWCZSCCNWLNIY-PTBMDGMQSA-N 1 0 621.774 5.732 1 30 biogenic,in-vitro KKEFRO C[NH2+]CCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1 ZINC000085629829 565162075 /nfs/dbraw/zinc/16/20/75/565162075.db2.gz VGPRNGMISXGXAZ-HRKKBXAXSA-N 1 0 665.855 6.382 1 30 biogenic,in-vitro KKEFRO CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630494 565163044 /nfs/dbraw/zinc/16/30/44/565163044.db2.gz HHRYGWWXKCKYPQ-QYDSVEQESA-N 1 0 690.925 8.440 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C ZINC000100772943 571817140 /nfs/dbraw/zinc/81/71/40/571817140.db2.gz ULQXKOIGVXLOOC-NNRFCHGOSA-N 1 0 500.684 5.703 1 30 endogenous,in-man KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000038158722 717125660 /nfs/dbraw/zinc/12/56/60/717125660.db2.gz UFLVISHTIIZQJD-MWMGTWEZSA-N 1 0 527.773 7.483 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000102007520 717145150 /nfs/dbraw/zinc/14/51/50/717145150.db2.gz DMYVLBXBDYFNPK-KBTFQXLDSA-N 1 0 605.864 7.443 1 30 KKEFRO COc1cc(CC[N+](C)(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000102011167 717145153 /nfs/dbraw/zinc/14/51/53/717145153.db2.gz WQKAIODBSLFLBT-UGLVAYHUSA-N 1 0 591.837 7.052 1 30 KKEFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118930241 717150113 /nfs/dbraw/zinc/15/01/13/717150113.db2.gz OCKRSZGNEYBESZ-FLFWOSPYSA-N 1 0 516.831 7.008 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4CC#CO2)c3)c1 ZINC000085596079 291887440 /nfs/dbraw/zinc/88/74/40/291887440.db2.gz XRWBJOGQBKSXBU-DHUJRADRSA-N 1 0 661.843 7.867 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35C[C@@H]([C@H](O)CO)[C@@H](C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592277 291899274 /nfs/dbraw/zinc/89/92/74/291899274.db2.gz DSTWDIRTNQHQHH-ZZXMBARTSA-N 1 0 728.981 5.421 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592295 291899408 /nfs/dbraw/zinc/89/94/08/291899408.db2.gz LINNUPLQTCIQGG-XDGDIGBTSA-N 1 0 692.948 5.440 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4([C@@H](Cc5cc(O)cc(NC[C@H](C)O)c5)NC(=[NH2+])NC)CC[C@@H]5C[C@@H]([C@H](O)CO)C[C@]53C4)s2)s1 ZINC000085592293 291898712 /nfs/dbraw/zinc/89/87/12/291898712.db2.gz PNRKQXJWEVUJMU-KJTYIMFMSA-N 1 0 718.986 5.830 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])[C@H]1C=C[C@H](OC)[C@@H]3[C@@H]1C=C1CC[C@H](C)C[C@H]1[C@H]23 ZINC000085624932 291918970 /nfs/dbraw/zinc/91/89/70/291918970.db2.gz NPQPJBJZOUGHQH-OYRUZWGRSA-N 1 0 639.881 6.862 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H]1c2cc3ccccc3cc2[C@@H]2CC[C@@H]([C@@H](NC3=[NH+]CC=C3)C(=CC(=O)[O-])CNC(N)=[NH2+])[C@H]1C2 ZINC000085510174 291926677 /nfs/dbraw/zinc/92/66/77/291926677.db2.gz VTQFNBXZNCDNPF-LLFPZGDFSA-N 1 0 568.786 7.067 1 30 biogenic,in-vitro KKEFRO CCC[C@H]1[C@@]23C=C[C@H]4C#CC[C@H]([C@]56C=CC=C[C@H]5CCC6)CC(=O)C(OC2=O)[C@@]3(C4)[C@]12OC(=O)c1c2cccc1CCC[NH3+] ZINC000103572824 291938258 /nfs/dbraw/zinc/93/82/58/291938258.db2.gz WHIKFKIZNPDKKS-RWCBLVSCSA-N 1 0 591.748 6.575 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)C(C)C)cc(OC)c1O ZINC000085597084 291950414 /nfs/dbraw/zinc/95/04/14/291950414.db2.gz RDVCJOQLRJQICG-CRWWQRIJSA-N 1 0 523.674 5.424 1 30 biogenic,in-vitro KKEFRO C[C@]1(C2CCCC2)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000103574079 291987562 /nfs/dbraw/zinc/98/75/62/291987562.db2.gz UOPUVCMDFNVBCE-RIHDVODYSA-N 1 0 557.819 6.541 1 30 biogenic,in-vitro KKEFRO C[C@]1([C@@H]2CCCC3(CCCC3)C2)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000150360227 291987848 /nfs/dbraw/zinc/98/78/48/291987848.db2.gz OTFVXDXUUBZERJ-ZOQKABASSA-N 1 0 625.938 8.101 1 30 biogenic,in-vitro KKEFRO CCCCC[C@@H]1C(=O)C[C@@H](c2ccc(O)c(OC)c2)[C@@H](Cc2ccccc2)C#C[C@H]2C[NH2+][C@H]3CCC[C@@H]4C=Cc5cc(O)c(O)cc5[C@@]43[C@@H]2[C@H]1O ZINC000150348254 519084271 /nfs/dbraw/zinc/08/42/71/519084271.db2.gz ZDVMTONZGVGTLR-QNWGBVHYSA-N 1 0 689.893 7.257 1 30 biogenic,in-vitro KKEFRO COc1cc(O)cc2c1-c1ccc3c4c1[C@@]1(CC[C@@H](C1)Cc1ccc(N)nc1C#CCc1cc(O)c5c(c1[C@@H](O4)[C@H]3COC(C)=O)C=C[C@@H]([NH2+]CCC(C)C)CO5)C2 ZINC000085568276 519095799 /nfs/dbraw/zinc/09/57/99/519095799.db2.gz YEHKSCJHIFFGOO-RJKAQJNOSA-N 1 0 781.950 7.685 1 30 biogenic,in-vitro KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(Cl)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000003933469 561688073 /nfs/dbraw/zinc/68/80/73/561688073.db2.gz HHMDBRYPIRHFFS-UHFFFAOYSA-N 1 0 543.086 6.216 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000003987164 561692865 /nfs/dbraw/zinc/69/28/65/561692865.db2.gz XNQJWPUOMWMKRZ-PGUFJCEWSA-N 1 0 601.622 8.115 1 30 KKEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000013474986 561714629 /nfs/dbraw/zinc/71/46/29/561714629.db2.gz VCJCJIKWNXQAAJ-URGPHPNLSA-N 1 0 526.519 5.823 1 30 KKEFRO C[C@@H]1C[C@H](C)CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C1 ZINC000013581470 561720040 /nfs/dbraw/zinc/72/00/40/561720040.db2.gz KJEZEPFDJTUCDN-OYRHEFFESA-N 1 0 529.556 6.854 1 30 KKEFRO C[C@@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C[C@@H](C)O1 ZINC000013581456 561720045 /nfs/dbraw/zinc/72/00/45/561720045.db2.gz NVHFQTIKKSZUSE-WOJBJXKFSA-N 1 0 531.528 5.985 1 30 KKEFRO C[C@@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C[C@H](C)O1 ZINC000013581461 561720070 /nfs/dbraw/zinc/72/00/70/561720070.db2.gz NVHFQTIKKSZUSE-BGYRXZFFSA-N 1 0 531.528 5.985 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(Cl)c3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000013648087 561722648 /nfs/dbraw/zinc/72/26/48/561722648.db2.gz NFZSAMALEWHITI-UHFFFAOYSA-N 1 0 517.048 7.463 1 30 KKEFRO CN1c2ccccc2[C@@](C#N)(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C1=O ZINC000013802017 561730685 /nfs/dbraw/zinc/73/06/85/561730685.db2.gz CBUFKJIVRCPPNA-GDLZYMKVSA-N 1 0 500.042 5.503 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CC[C@@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825007 561732898 /nfs/dbraw/zinc/73/28/98/561732898.db2.gz SFFVDAYHOJUHQB-QHCPKHFHSA-N 1 0 518.604 6.167 1 30 KKEFRO C/C(=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1 ZINC000013974345 561735901 /nfs/dbraw/zinc/73/59/01/561735901.db2.gz KOQVBYSCBCRVQJ-SVUXJTORSA-N 1 0 507.609 6.063 1 30 in-vitro KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014089825 561736297 /nfs/dbraw/zinc/73/62/97/561736297.db2.gz CIVBVFOJUWCBJR-IHLOFXLRSA-N 1 0 510.849 8.616 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014089827 561736334 /nfs/dbraw/zinc/73/63/34/561736334.db2.gz CIVBVFOJUWCBJR-XZWHSSHBSA-N 1 0 510.849 8.616 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000014089803 561736336 /nfs/dbraw/zinc/73/63/36/561736336.db2.gz ILABSWSLHAPZFK-JDXGNMNLSA-N 1 0 524.832 8.142 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000014089797 561736344 /nfs/dbraw/zinc/73/63/44/561736344.db2.gz ILABSWSLHAPZFK-PQHLKRTFSA-N 1 0 524.832 8.142 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090047 561736430 /nfs/dbraw/zinc/73/64/30/561736430.db2.gz ADBZQEHOWMTDKJ-BHYZAODMSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090038 561736470 /nfs/dbraw/zinc/73/64/70/561736470.db2.gz JZRFXSAEGHAOFJ-IHLOFXLRSA-N 1 0 510.849 8.126 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000014191328 561737399 /nfs/dbraw/zinc/73/73/99/561737399.db2.gz KTSFPXCHLDGJCF-DEOSSOPVSA-N 1 0 515.702 5.849 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000014191774 561737549 /nfs/dbraw/zinc/73/75/49/561737549.db2.gz UERFBWQPEHZSPN-UMSFTDKQSA-N 1 0 587.595 7.725 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236243 561738209 /nfs/dbraw/zinc/73/82/09/561738209.db2.gz NUXWOIMONMWDJY-AJQTZOPKSA-N 1 0 545.829 8.288 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243686 561738381 /nfs/dbraw/zinc/73/83/81/561738381.db2.gz GNAZCLJLKVOHCZ-FIRIVFDPSA-N 1 0 563.800 6.719 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243688 561738386 /nfs/dbraw/zinc/73/83/86/561738386.db2.gz GNAZCLJLKVOHCZ-JSOSNVBQSA-N 1 0 563.800 6.719 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C ZINC000014263523 561738756 /nfs/dbraw/zinc/73/87/56/561738756.db2.gz WLYUFJWHMUIUPG-UHFFFAOYSA-N 1 0 537.809 8.077 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000014944631 561742520 /nfs/dbraw/zinc/74/25/20/561742520.db2.gz NSUVVSKQZKQXTP-UHFFFAOYSA-N 1 0 531.440 5.665 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2c4ccccc4cc4ccccc42)C3=O)c1 ZINC000014947396 561744766 /nfs/dbraw/zinc/74/47/66/561744766.db2.gz SGDJPNXFOBBUMA-HBAMXUDRSA-N 1 0 628.769 8.789 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4coc(C[NH+]5CCN(c6ccccc6)CC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014951776 561746254 /nfs/dbraw/zinc/74/62/54/561746254.db2.gz HBMCAYMASSWIBL-UHFFFAOYSA-N 1 0 614.533 7.756 1 30 KKEFRO C[NH+]1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000019365759 561758578 /nfs/dbraw/zinc/75/85/78/561758578.db2.gz PTXZTKDVPNPMOG-LQKURTRISA-N 1 0 527.481 5.735 1 30 KKEFRO C[NH+]1CCN(Cn2nc(COc3ccccc3Cl)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000022033556 561758886 /nfs/dbraw/zinc/75/88/86/561758886.db2.gz GUSWDCBTAXNDPT-FJEPWZHXSA-N 1 0 591.952 6.300 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CC[NH+](C)CC5)c(OC)cc4cc32)c(Cl)cc1Cl ZINC000023254623 561761413 /nfs/dbraw/zinc/76/14/13/561761413.db2.gz XYLOWGGIQOWLJG-UHFFFAOYSA-N 1 0 566.489 5.953 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@H+](C)CCN(C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000023357824 561761809 /nfs/dbraw/zinc/76/18/09/561761809.db2.gz GPCRIJCMKHJUFK-UHFFFAOYSA-N 1 0 532.472 5.436 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OCC(C)C)CC2)CC1 ZINC000026294322 561781127 /nfs/dbraw/zinc/78/11/27/561781127.db2.gz DWUMIEZPQFLMBC-UHFFFAOYSA-N 1 0 540.726 5.510 1 30 KKEFRO CC(C)N(C(=O)C[C@](C#N)(CC[NH+](C1CCCCC1)C1CCCCC1)c1ccccc1Cl)C(C)C ZINC000026258203 561775098 /nfs/dbraw/zinc/77/50/98/561775098.db2.gz RPDJGPUXYAHACQ-PMERELPUSA-N 1 0 500.171 7.494 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259576 561775266 /nfs/dbraw/zinc/77/52/66/561775266.db2.gz KSKVAYCSTHFCER-ZPIAHSBESA-N 1 0 727.561 6.730 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258648 561775341 /nfs/dbraw/zinc/77/53/41/561775341.db2.gz AZJXZOMJEDHZHJ-DSJQLUEQSA-N 1 0 699.507 6.127 1 30 KKEFRO COc1cc2c(cc1O)C[N@H+](CCCCC[C@@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265242 561776153 /nfs/dbraw/zinc/77/61/53/561776153.db2.gz OWGYKOSLGHUKQB-HKBQPEDESA-N 1 0 538.754 6.821 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 ZINC000026375962 561781902 /nfs/dbraw/zinc/78/19/02/561781902.db2.gz FZOPOAUKSIMGRQ-UHFFFAOYSA-N 1 0 594.799 5.248 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)CCC)CC2)CC1 ZINC000026377016 561782347 /nfs/dbraw/zinc/78/23/47/561782347.db2.gz LNNRXCJKYSSUPF-UHFFFAOYSA-N 1 0 510.700 5.044 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026395542 561786766 /nfs/dbraw/zinc/78/67/66/561786766.db2.gz DHQPHHROSYZCMG-ZHIUHAEGSA-N 1 0 713.547 6.200 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000026501952 561795661 /nfs/dbraw/zinc/79/56/61/561795661.db2.gz IGLPWWWATHZEEH-MUUNZHRXSA-N 1 0 655.217 6.332 1 30 KKEFRO C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503346 561795991 /nfs/dbraw/zinc/79/59/91/561795991.db2.gz CPNHQPNGFYHKNL-LJAQVGFWSA-N 1 0 604.773 5.111 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026567974 561797559 /nfs/dbraw/zinc/79/75/59/561797559.db2.gz BIFHVBJKBSMTIJ-UHFFFAOYSA-N 1 0 545.735 5.660 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cnc(-c3ccccc3)c2)c2ccccc2)CC1 ZINC000026831105 561822958 /nfs/dbraw/zinc/82/29/58/561822958.db2.gz MEKPEYUUFGBTLQ-HKBQPEDESA-N 1 0 593.728 6.921 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@](C)(c2ccccc2)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835411 561824041 /nfs/dbraw/zinc/82/40/41/561824041.db2.gz MJDPZVNLAHDUND-ZQWAWDFXSA-N 1 0 588.774 5.354 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cnc(CC#N)c2)c2ccccc2)CC1 ZINC000026839546 561825492 /nfs/dbraw/zinc/82/54/92/561825492.db2.gz JYWFXOWFPAQUHZ-MHZLTWQESA-N 1 0 556.667 5.320 1 30 KKEFRO CCO/N=C(\c1ccc(C(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000026847918 561826746 /nfs/dbraw/zinc/82/67/46/561826746.db2.gz XTHDDZXLYYZMNX-MHTZHOPKSA-N 1 0 546.634 5.103 1 30 KKEFRO CCCC[NH2+][C@@H](CC)CN=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083888 561835820 /nfs/dbraw/zinc/83/58/20/561835820.db2.gz GGZVITLYEKFQHE-HEZQBRSPSA-N 1 0 518.916 7.176 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027318775 561852174 /nfs/dbraw/zinc/85/21/74/561852174.db2.gz XAMIAUFGVKHFQZ-WWUDGXSDSA-N 1 0 648.656 7.587 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccc(O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027322749 561852984 /nfs/dbraw/zinc/85/29/84/561852984.db2.gz SNSNHGOUWRDCTI-DZDMYEBHSA-N 1 0 678.682 7.595 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1ccc(F)c(Cl)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027440077 561860611 /nfs/dbraw/zinc/86/06/11/561860611.db2.gz FIDTULBNYFDGOP-VWLOTQADSA-N 1 0 594.015 6.867 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(C(C)C)nc3C)CC2)CC1 ZINC000027522380 561864520 /nfs/dbraw/zinc/86/45/20/561864520.db2.gz BTOINGCBJQSGDU-YLHCSOALSA-N 1 0 584.603 6.127 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 ZINC000027523070 561864718 /nfs/dbraw/zinc/86/47/18/561864718.db2.gz YZDKZEBRKKYLLA-JVCXMKTPSA-N 1 0 527.507 5.218 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CCCC2=S)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552386 561868337 /nfs/dbraw/zinc/86/83/37/561868337.db2.gz SYJCRSZNLUABHV-RIGYWIICSA-N 1 0 684.574 8.612 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555891 561869664 /nfs/dbraw/zinc/86/96/64/561869664.db2.gz HHESVMJOGBBVKM-SHEWDAGVSA-N 1 0 704.539 8.618 1 30 KKEFRO COc1ccc(C#Cc2ccc(C(F)(F)F)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027712221 561879805 /nfs/dbraw/zinc/87/98/05/561879805.db2.gz BYSYOCSDUOPKFT-NRFANRHFSA-N 1 0 511.584 6.237 1 30 KKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCCC)c3ccccc3)c2)C[C@H]1C ZINC000027716160 561880239 /nfs/dbraw/zinc/88/02/39/561880239.db2.gz PYRIRIZREDWKPG-SZZWIKJPSA-N 1 0 511.710 6.509 1 30 KKEFRO CN(C/C(=N\OCCCn1cccn1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900651 561890867 /nfs/dbraw/zinc/89/08/67/561890867.db2.gz IVKBBTLEZLRUHI-KADXFBGESA-N 1 0 736.572 7.682 1 30 KKEFRO CNC(=O)NCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027901685 561891095 /nfs/dbraw/zinc/89/10/95/561891095.db2.gz WEDUTVAKPIVEEC-PCDCYMDCSA-N 1 0 742.576 6.715 1 30 KKEFRO NC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027903347 561891205 /nfs/dbraw/zinc/89/12/05/561891205.db2.gz ZAHSPZMKTYGOPD-WMUPJFHRSA-N 1 0 720.538 7.563 1 30 KKEFRO CN(C/C(=N\OCC#N)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027982454 561891822 /nfs/dbraw/zinc/89/18/22/561891822.db2.gz XRDBPVZKKASWBW-ABASDMJMSA-N 1 0 667.465 6.919 1 30 KKEFRO CCn1nc(Cc2cccc(C#N)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028013327 561896745 /nfs/dbraw/zinc/89/67/45/561896745.db2.gz WWLFYENFGVFYOB-HTGHOQDLSA-N 1 0 571.741 5.509 1 30 KKEFRO CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028014840 561897154 /nfs/dbraw/zinc/89/71/54/561897154.db2.gz QXILTVSZVUBYFU-YFWLMSIWSA-N 1 0 585.768 5.899 1 30 KKEFRO CCn1nc(Cc2ccc(C#N)cc2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020265 561898432 /nfs/dbraw/zinc/89/84/32/561898432.db2.gz OLUONKODHNDKJM-HQRWHSCBSA-N 1 0 585.768 5.899 1 30 KKEFRO CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4ccc(OC)c(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028097206 561900923 /nfs/dbraw/zinc/90/09/23/561900923.db2.gz JLQAWCSYGCHXFR-XWHDRLKKSA-N 1 0 615.794 5.907 1 30 KKEFRO C[NH+]1CCC(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117493 561903917 /nfs/dbraw/zinc/90/39/17/561903917.db2.gz ZKOBLZJJRRPTOY-UHFFFAOYSA-N 1 0 514.478 5.474 1 30 KKEFRO CC[C@@H](C)[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117080 561903938 /nfs/dbraw/zinc/90/39/38/561903938.db2.gz QMHJPCALNRDHSD-OAQYLSRUSA-N 1 0 535.519 7.486 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCCCC1 ZINC000028119407 561904256 /nfs/dbraw/zinc/90/42/56/561904256.db2.gz CFFCHXQRKUPYPT-FMIVXFBMSA-N 1 0 596.131 7.462 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119799 561904403 /nfs/dbraw/zinc/90/44/03/561904403.db2.gz XGESIFJYTSFXBI-JXMROGBWSA-N 1 0 541.055 6.180 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000028125430 561904958 /nfs/dbraw/zinc/90/49/58/561904958.db2.gz YDUHWIGPWFJEMF-MJPUQDIVSA-N 1 0 624.185 8.239 1 30 KKEFRO 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 561908006 /nfs/dbraw/zinc/90/80/06/561908006.db2.gz YFIFXXYJJRIEKS-PHKYHQSDSA-N 1 0 625.766 5.900 1 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028456670 561923936 /nfs/dbraw/zinc/92/39/36/561923936.db2.gz GUUFVYCRQBZPLO-UHFFFAOYSA-N 1 0 585.148 6.102 1 30 KKEFRO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[NH+]3CCCC3)cc2)c1 ZINC000028529469 561934171 /nfs/dbraw/zinc/93/41/71/561934171.db2.gz UJDYILMGWZMRPM-UHFFFAOYSA-N 1 0 535.475 5.638 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(N5CC[NH+](C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637670 561941783 /nfs/dbraw/zinc/94/17/83/561941783.db2.gz MDUGXRANLRNWJF-UHFFFAOYSA-N 1 0 524.477 6.646 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccccc4N4CC[NH+](C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637962 561941939 /nfs/dbraw/zinc/94/19/39/561941939.db2.gz YADNNYTWVYDBNX-UHFFFAOYSA-N 1 0 524.477 6.646 1 30 KKEFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000028643360 561944128 /nfs/dbraw/zinc/94/41/28/561944128.db2.gz YUXGXJZFQKUJGO-KUKFKUQFSA-N 1 0 596.640 5.560 1 30 KKEFRO C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000028644987 561944467 /nfs/dbraw/zinc/94/44/67/561944467.db2.gz GDJOAOCQBOIHKL-YTTGMZPUSA-N 1 0 518.718 6.846 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649935 561945682 /nfs/dbraw/zinc/94/56/82/561945682.db2.gz FYELBWLBZNSANX-ZQIDGUAPSA-N 1 0 528.528 6.723 1 30 KKEFRO CO/N=C/c1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+](C(C)C)C(C)C)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649974 561945786 /nfs/dbraw/zinc/94/57/86/561945786.db2.gz AMRCVMXHDLSWKR-VETAGWBZSA-N 1 0 543.127 6.923 1 30 KKEFRO CC(=O)Nc1nc([C@@H](CC[NH+]2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702715 561947174 /nfs/dbraw/zinc/94/71/74/561947174.db2.gz UVMPPZPPJNYDBK-XMMPIXPASA-N 1 0 630.630 6.948 1 30 KKEFRO COc1cccc(N2C(=O)N(CC3CCCCC3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704556 561948665 /nfs/dbraw/zinc/94/86/65/561948665.db2.gz XRAIEMIUXLRUHU-UHFFFAOYSA-N 1 0 562.714 6.618 1 30 KKEFRO COc1cccc(N2C(=O)N(C3CC3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704544 561948713 /nfs/dbraw/zinc/94/87/13/561948713.db2.gz CAZCJZCOLBDGIT-UHFFFAOYSA-N 1 0 506.606 5.200 1 30 KKEFRO CCOc1cc2c(cc1C#CCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000028888081 561978042 /nfs/dbraw/zinc/97/80/42/561978042.db2.gz VKGWONFLJDZUKM-UHFFFAOYSA-N 1 0 538.479 5.553 1 30 KKEFRO CC(=O)Oc1cccc2c3ccnc([C@@H]4C=C5CC/C=C\CCCC[N@@H+]6CC[C@H]4[C@]4(C6)C(C(C)=O)=C6C(C(C)=O)=CCCCCN6[C@H]54)c3[nH]c21 ZINC000029042101 561991315 /nfs/dbraw/zinc/99/13/15/561991315.db2.gz LWSBSUFFRWKJLF-QKFGFGFYSA-N 1 0 672.870 7.720 1 30 KKEFRO CCOc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000029124095 561997092 /nfs/dbraw/zinc/99/70/92/561997092.db2.gz SNJXHAGNHXWXDO-UHFFFAOYSA-N 1 0 544.483 5.580 1 30 KKEFRO CO/N=C(\CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226723 562008446 /nfs/dbraw/zinc/00/84/46/562008446.db2.gz HTTWDWQIOXEYEH-FFEXHNSESA-N 1 0 661.514 9.124 1 30 KKEFRO CO/N=C(\COCc1ccc(C(C)(C)C)cc1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226391 562008379 /nfs/dbraw/zinc/00/83/79/562008379.db2.gz DQZIHEWGNNNOFB-PVXYNEAESA-N 1 0 597.627 7.967 1 30 KKEFRO CO/N=C(\CN(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227032 562008461 /nfs/dbraw/zinc/00/84/61/562008461.db2.gz SNOAWNVDDANLMI-JOYRINLYSA-N 1 0 720.538 8.622 1 30 KKEFRO CO/N=C(\COC/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029222502 562007521 /nfs/dbraw/zinc/00/75/21/562007521.db2.gz PLWFUGBKGVRKKX-CPXVJILPSA-N 1 0 703.551 9.221 1 30 KKEFRO CO/N=C(\COCc1ccc(C(C)(C)C)cc1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226397 562008397 /nfs/dbraw/zinc/00/83/97/562008397.db2.gz DQZIHEWGNNNOFB-NZILNHNHSA-N 1 0 597.627 7.967 1 30 KKEFRO CO/N=C(\COCc1ccc2nonc2c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224805 562007958 /nfs/dbraw/zinc/00/79/58/562007958.db2.gz ZXAVQAZXTKXDHL-ZYOVIHALSA-N 1 0 583.516 6.206 1 30 KKEFRO CO/N=C(\COCc1ccc2sc(C)nc2c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224941 562007981 /nfs/dbraw/zinc/00/79/81/562007981.db2.gz MGHQLNUIDUKHNJ-AFBIGIQZSA-N 1 0 612.623 7.588 1 30 KKEFRO CO/N=C(\COCc1cccc(C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225337 562007984 /nfs/dbraw/zinc/00/79/84/562007984.db2.gz QUSBTAHOOJMYRQ-RISUOBOUSA-N 1 0 555.546 6.978 1 30 KKEFRO COc1cccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC ZINC000029329231 562013587 /nfs/dbraw/zinc/01/35/87/562013587.db2.gz AKLJLFUKFIPLSF-IZLXSDGUSA-N 1 0 573.763 5.203 1 30 KKEFRO CO/N=C(\CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227120 562008485 /nfs/dbraw/zinc/00/84/85/562008485.db2.gz DUJCBRGUNYAAHY-DLQAREQWSA-N 1 0 675.541 9.514 1 30 KKEFRO CO/N=C(\COCc1cc(OC)c(OC)c(OC)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226892 562008501 /nfs/dbraw/zinc/00/85/01/562008501.db2.gz OAHGORGEEUCBAK-GNBZPKGJSA-N 1 0 631.597 6.696 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029237294 562009728 /nfs/dbraw/zinc/00/97/28/562009728.db2.gz KPOSFDMDKKTTBT-RXQZXAILSA-N 1 0 658.623 6.251 1 30 KKEFRO CO/N=C(\CN(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240907 562010052 /nfs/dbraw/zinc/01/00/52/562010052.db2.gz POAWUKKCNDHCML-ZZICDDFFSA-N 1 0 690.556 8.623 1 30 KKEFRO [NH3+]Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC2CCCCC2)=[NH+]C2CCCCC2)c(C(=O)[O-])c1 ZINC000029557361 562032414 /nfs/dbraw/zinc/03/24/14/562032414.db2.gz IIKGQLGUZILRIB-HKBQPEDESA-N 1 0 569.750 5.747 1 30 KKEFRO CC/C(=N\OC)C1CC[NH+](CC[C@@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000029562266 562033576 /nfs/dbraw/zinc/03/35/76/562033576.db2.gz ROELAUJFKDTXQN-XKJZTMLSSA-N 1 0 504.502 6.364 1 30 KKEFRO CC(C)[N@H+](CCO)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000034380441 562038856 /nfs/dbraw/zinc/03/88/56/562038856.db2.gz VQUJRUKZZADPHY-JEYPMZLKSA-N 1 0 530.500 5.307 1 30 KKEFRO CC[NH+](CC)C[C@H](O)COc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185069 562050737 /nfs/dbraw/zinc/05/07/37/562050737.db2.gz FDXFYSXCGJORLT-ORXNLJGLSA-N 1 0 511.544 5.586 1 30 KKEFRO CCCCCCCN(CC[N@H+](C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C ZINC000036330841 562056050 /nfs/dbraw/zinc/05/60/50/562056050.db2.gz QFDHABIXDNYFTN-UHFFFAOYSA-N 1 0 535.802 7.158 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)COC1 ZINC000036331701 562056931 /nfs/dbraw/zinc/05/69/31/562056931.db2.gz FEOXJFVDGSLRBE-UHFFFAOYSA-O 1 0 589.882 8.082 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)COC1 ZINC000036331698 562056946 /nfs/dbraw/zinc/05/69/46/562056946.db2.gz RUJXRVMNLBFCQV-UHFFFAOYSA-O 1 0 595.911 8.144 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cccc(Cl)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351773 562059168 /nfs/dbraw/zinc/05/91/68/562059168.db2.gz FZYLVZYZMWYGCH-UHFFFAOYSA-N 1 0 525.096 6.077 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059350 /nfs/dbraw/zinc/05/93/50/562059350.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 1 0 554.113 7.115 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(C[NH+](C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858228 562061713 /nfs/dbraw/zinc/06/17/13/562061713.db2.gz FUJMDNFRAJNOHW-UHFFFAOYSA-N 1 0 531.443 6.635 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=[NH+][C@H]1c1ccc(Br)cc1 ZINC000038142241 562063511 /nfs/dbraw/zinc/06/35/11/562063511.db2.gz PFZZWMHWSLXUQX-NDEPHWFRSA-N 1 0 557.492 6.123 1 30 KKEFRO CS(=O)(=O)N1CCC(C(=O)N(CCC[NH+]2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000038156570 562068389 /nfs/dbraw/zinc/06/83/89/562068389.db2.gz JNOUIWYPSXNYSU-UHFFFAOYSA-N 1 0 591.605 5.214 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1 ZINC000038157323 562068663 /nfs/dbraw/zinc/06/86/63/562068663.db2.gz DWOVIYISQRWPOO-BVRKHOPBSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1 ZINC000038157325 562068670 /nfs/dbraw/zinc/06/86/70/562068670.db2.gz DWOVIYISQRWPOO-VEEOACQBSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157314 562068681 /nfs/dbraw/zinc/06/86/81/562068681.db2.gz BPKBBVZVTPPPBP-LOYHVIPDSA-N 1 0 517.775 7.508 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000038157365 562068782 /nfs/dbraw/zinc/06/87/82/562068782.db2.gz ALEBAPAAKCIABV-IHLOFXLRSA-N 1 0 526.848 7.852 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(C(C)=O)c2ccc[n+](CC)c2)C1 ZINC000038157379 562068889 /nfs/dbraw/zinc/06/88/89/562068889.db2.gz XYUPKPQDTCLBDN-BVRKHOPBSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157382 562068907 /nfs/dbraw/zinc/06/89/07/562068907.db2.gz LBNVHEHYFMHGHA-MFMCTBQISA-N 1 0 533.774 6.602 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)NCc2cccc[n+]2CC)C1 ZINC000038157430 562068994 /nfs/dbraw/zinc/06/89/94/562068994.db2.gz AURHGHMHMUQEIH-MFMCTBQISA-O 1 0 519.791 7.123 1 30 KKEFRO CC[NH+](CC)CCN1CCC2(C[C@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157829 562069411 /nfs/dbraw/zinc/06/94/11/562069411.db2.gz HTKIJSNZEHJCRA-MGBGTMOVSA-N 1 0 589.681 7.373 1 30 KKEFRO N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157859 562069608 /nfs/dbraw/zinc/06/96/08/562069608.db2.gz XLTZDJYVHJBZGB-UHFFFAOYSA-N 1 0 530.569 7.567 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CCc3nc4c(cc(Cl)cc4Cl)[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157864 562069802 /nfs/dbraw/zinc/06/98/02/562069802.db2.gz GAWJZFWFWAJWRF-WJOKGBTCSA-N 1 0 579.575 9.037 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157922 562069835 /nfs/dbraw/zinc/06/98/35/562069835.db2.gz XIWVUFWFJPGJBC-UHFFFAOYSA-N 1 0 530.087 7.713 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158901 562070218 /nfs/dbraw/zinc/07/02/18/562070218.db2.gz PBXKTRKGSCHNFI-UHFFFAOYSA-O 1 0 576.843 7.857 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc(OC)c1 ZINC000038159124 562070268 /nfs/dbraw/zinc/07/02/68/562070268.db2.gz VWVWJWNRPOMNNZ-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159106 562070275 /nfs/dbraw/zinc/07/02/75/562070275.db2.gz GZXUUIAGOBKZBK-UHFFFAOYSA-O 1 0 564.860 8.818 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCC[S@@](=O)CCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158912 562070313 /nfs/dbraw/zinc/07/03/13/562070313.db2.gz ADSJOOBRXFCSDI-QLKFWGTOSA-O 1 0 624.909 6.825 1 30 KKEFRO CCCCCCCCCCCCCCCOC(=O)NCCOCCOC(=O)NCc1cccc[n+]1CC ZINC000038158909 562070317 /nfs/dbraw/zinc/07/03/17/562070317.db2.gz KZSLLSPMGZJCDS-UHFFFAOYSA-O 1 0 522.751 6.054 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+]4CC[C@H](O)C4)c(OC)cc32)cc1Cl ZINC000042803297 562088127 /nfs/dbraw/zinc/08/81/27/562088127.db2.gz KUCZEJMQMXTIAA-QHCPKHFHSA-N 1 0 607.180 6.332 1 30 KKEFRO C[C@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)C[NH2+]5)sc43)ccc21 ZINC000042804620 562088886 /nfs/dbraw/zinc/08/88/86/562088886.db2.gz OMNUQQMMTVDCHE-OLLUBJOZSA-N 1 0 611.703 5.084 1 30 KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(Cc2ccc3ccccc3c2)c(O)c(OC)c1 ZINC000085630678 560068236 /nfs/dbraw/zinc/06/82/36/560068236.db2.gz DHCYSRSSYGONKZ-LKVFMFGUSA-N 1 0 501.667 6.492 1 30 biogenic,in-vitro KKEFRO C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000085543135 560071099 /nfs/dbraw/zinc/07/10/99/560071099.db2.gz ZEVICWRBRNCZED-OIWQZVQXSA-N 1 0 501.755 6.932 1 30 biogenic,in-vitro KKEFRO CCOCC[C@H]1CCC[C@]12C[C@@H](C)[C@]13CCC(C)=C1C[C@]21C[N@@H+]2C[C@@]24CC[C@H](CCCO)[C@H]4CC#CC[C@]13C ZINC000085548231 560072127 /nfs/dbraw/zinc/07/21/27/560072127.db2.gz VPDBOARCBRIXRG-CGNJBFJTSA-N 1 0 533.841 7.383 1 30 biogenic,in-vitro KKEFRO C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H](CNC(=[NH2+])NC)C1 ZINC000085547024 560072380 /nfs/dbraw/zinc/07/23/80/560072380.db2.gz PWYYOLVACHXFGC-JBAMPKCGSA-N 1 0 555.848 5.919 1 30 biogenic,in-vitro KKEFRO C=C(CC)[C@H]1N2CC(=O)N(CCC[NH+](C)C)N=C2C[C@@H](c2cccc(Cl)c2)[C@@]12c1ccc(Cl)cc1NC2=O ZINC000043201440 562646913 /nfs/dbraw/zinc/64/69/13/562646913.db2.gz OQUQMMDDKLHLKW-LCRMXPIESA-N 1 0 554.522 5.115 1 30 KKEFRO C=CC[C@@H](Oc1c2occ(-c3cnn(C4CC[NH2+]CC4)c3)c2cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000043206116 562647054 /nfs/dbraw/zinc/64/70/54/562647054.db2.gz SLOCHCSZEMKCFK-HXUWFJFHSA-N 1 0 516.404 6.340 1 30 KKEFRO CCCCCCCCCCCCNC(=O)c1cc([C@H](O)C[NH2+][C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O ZINC000043352554 562647924 /nfs/dbraw/zinc/64/79/24/562647924.db2.gz FEDPBPJAPYPAOE-PWUYWRBVSA-N 1 0 540.745 6.416 1 30 KKEFRO CCCCCCC/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043352503 562647926 /nfs/dbraw/zinc/64/79/26/562647926.db2.gz GNDRQYSFGMVRDL-OCSYKJHCSA-N 1 0 504.980 7.401 1 30 KKEFRO CCCCCCCC(=O)Oc1ccc(CC[n+]2c(C)cc(C)cc2C)cc1OC(=O)CCCCCCC ZINC000043362175 562648012 /nfs/dbraw/zinc/64/80/12/562648012.db2.gz QMSBWUZFCBBQTR-UHFFFAOYSA-N 1 0 510.739 7.674 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CC[N+](C)(C)C)OC(C)=O ZINC000043379765 562648104 /nfs/dbraw/zinc/64/81/04/562648104.db2.gz LKXVOSMSMWEUPO-MUUNZHRXSA-N 1 0 500.785 6.836 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1cc(F)cc(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000043382117 562648180 /nfs/dbraw/zinc/64/81/80/562648180.db2.gz MRKGRXSWMUHPLG-RUZDIDTESA-N 1 0 577.560 6.353 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043422729 562648443 /nfs/dbraw/zinc/64/84/43/562648443.db2.gz MUORBRFGLQXDCE-ZFEZZJPFSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H](CCS(=O)(=O)CCC[N+](C)(C)C)OC(C)=O ZINC000043664517 562650723 /nfs/dbraw/zinc/65/07/23/562650723.db2.gz IBDJWQQNOJIGCW-NDEPHWFRSA-N 1 0 520.841 6.317 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043693046 562650759 /nfs/dbraw/zinc/65/07/59/562650759.db2.gz VHRSFPWNIWUNTP-JGCGQSQUSA-N 1 0 518.830 7.944 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000043706369 562650844 /nfs/dbraw/zinc/65/08/44/562650844.db2.gz BBTZZVJOQCCAOR-DHIFEGFHSA-N 1 0 516.767 6.553 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)CCCCC[n+]1ccsc1 ZINC000043845798 562651022 /nfs/dbraw/zinc/65/10/22/562651022.db2.gz AKQKAOXKVXWXIY-UHFFFAOYSA-O 1 0 541.819 6.973 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043910758 562651177 /nfs/dbraw/zinc/65/11/77/562651177.db2.gz IOCJZMFBUJAASA-URLMMPGGSA-N 1 0 567.857 7.073 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CCC[C@@H](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000044052855 562651888 /nfs/dbraw/zinc/65/18/88/562651888.db2.gz YCFABZJMAQYTJJ-DWACAAAGSA-N 1 0 580.588 7.608 1 30 KKEFRO CCCCCCCCCCOCCCCCCO[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000044201856 562652576 /nfs/dbraw/zinc/65/25/76/562652576.db2.gz OFEACZZUVIJWJJ-BVRKHOPBSA-N 1 0 563.800 6.576 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+](C)C[C@H](O)CO)c(OC)cc32)cc1Cl ZINC000044306082 562653651 /nfs/dbraw/zinc/65/36/51/562653651.db2.gz ZVJLBUAOYWZCJE-QHCPKHFHSA-N 1 0 625.195 5.550 1 30 KKEFRO COc1cc2c(cc1/C=C/CCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000044350673 562654307 /nfs/dbraw/zinc/65/43/07/562654307.db2.gz RXUVBDZGTGQFMX-FNORWQNLSA-N 1 0 588.181 6.438 1 30 KKEFRO CC[C@@H]1CCCC[N@@H+]1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC ZINC000044350922 562654407 /nfs/dbraw/zinc/65/44/07/562654407.db2.gz HAEAAOTUSJOKET-AREMUKBSSA-N 1 0 633.262 8.530 1 30 KKEFRO CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000044352224 562655043 /nfs/dbraw/zinc/65/50/43/562655043.db2.gz WOLXSMOIVRMEIL-NDEPHWFRSA-N 1 0 564.517 5.385 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCC[NH+](C)C)c(OC)cc32)cc1Cl ZINC000044387163 562656066 /nfs/dbraw/zinc/65/60/66/562656066.db2.gz KGMBXHAOHSZQRO-UHFFFAOYSA-N 1 0 564.159 6.860 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)nc3)CC2)ccc2c1CCCC2 ZINC000045191713 562658574 /nfs/dbraw/zinc/65/85/74/562658574.db2.gz AAQGTMKSBKLFSR-UHFFFAOYSA-N 1 0 522.693 5.897 1 30 KKEFRO N#Cc1ccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000045201593 562659059 /nfs/dbraw/zinc/65/90/59/562659059.db2.gz KMDMOHKKCGJMJL-YRNVUSSQSA-N 1 0 528.484 5.451 1 30 KKEFRO N#Cc1cccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000045228510 562659506 /nfs/dbraw/zinc/65/95/06/562659506.db2.gz VJPYWWPDZNICLA-CSKARUKUSA-N 1 0 528.484 5.451 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)c(O)c3)CC2)ccc2c1CCCC2 ZINC000045230567 562659637 /nfs/dbraw/zinc/65/96/37/562659637.db2.gz LXIOIASARXGYCS-UHFFFAOYSA-N 1 0 537.704 6.208 1 30 KKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000045367072 562662107 /nfs/dbraw/zinc/66/21/07/562662107.db2.gz IKKDJLHYCAZCNA-QQNWGBJXSA-N 1 0 522.623 5.557 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCCCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049068110 562664004 /nfs/dbraw/zinc/66/40/04/562664004.db2.gz CTEAZSKMGUEAOY-XBXARRHUSA-N 1 0 511.453 7.063 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C[C@@](C)([NH3+])[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049114648 562664693 /nfs/dbraw/zinc/66/46/93/562664693.db2.gz LDJVNPSEBQAQHU-KSBVLXMOSA-N 1 0 504.446 5.425 1 30 KKEFRO CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049695114 562670201 /nfs/dbraw/zinc/67/02/01/562670201.db2.gz KOFZHCJRLHGZNO-WOHSNNIJSA-N 1 0 727.917 5.663 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(Br)cc3)[NH2+][C@@H](c3ccc(Br)cc3)[C@@H]2C)n1 ZINC000049695440 562670557 /nfs/dbraw/zinc/67/05/57/562670557.db2.gz UYVNAOCUEQBMPE-RGGRAWHHSA-N 1 0 606.384 6.654 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000049745155 562673722 /nfs/dbraw/zinc/67/37/22/562673722.db2.gz GOODGRVFFQXMQC-HJSOSKBTSA-N 1 0 634.592 7.623 1 30 KKEFRO CCOc1cc(CC)ccc1C1CC[NH+](CCCCNC(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)CC1 ZINC000049745553 562673966 /nfs/dbraw/zinc/67/39/66/562673966.db2.gz IPZYQTVDBSSGFX-UHFFFAOYSA-N 1 0 552.719 6.161 1 30 KKEFRO CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CC[NH+](C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000049786037 562684252 /nfs/dbraw/zinc/68/42/52/562684252.db2.gz JUBHXYXBCRSDRN-REWPJTCUSA-N 1 0 667.577 6.642 1 30 KKEFRO CN(Cc1ccncc1)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049793243 562684643 /nfs/dbraw/zinc/68/46/43/562684643.db2.gz ZOQVYJSVLWGTGV-MNBJERMJSA-N 1 0 642.720 5.499 1 30 KKEFRO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000049793730 562685119 /nfs/dbraw/zinc/68/51/19/562685119.db2.gz AWYQPFBZFZNCSS-UHBFCERESA-N 1 0 628.693 5.156 1 30 KKEFRO Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC[NH2+]C(C)C)s1 ZINC000049881693 562691033 /nfs/dbraw/zinc/69/10/33/562691033.db2.gz QKHVDXJTWUVYMX-UHFFFAOYSA-N 1 0 530.525 5.696 1 30 KKEFRO 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 562692333 /nfs/dbraw/zinc/69/23/33/562692333.db2.gz LDPYVKFJOVARIE-XSSVDAJESA-N 1 0 598.872 7.062 1 30 KKEFRO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1 ZINC000049898546 562692637 /nfs/dbraw/zinc/69/26/37/562692637.db2.gz LBDOOMDUIFCAPU-LOTZCKLESA-N 1 0 665.834 8.709 3 30 KKEFRO CC(=O)Oc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000049908064 562693462 /nfs/dbraw/zinc/69/34/62/562693462.db2.gz IQLPYFRLQPUQEM-UHFFFAOYSA-N 1 0 549.715 6.419 1 30 KKEFRO CC1(C)CCC(C)(C)c2c(O)c(C3CC[NH+](CCCCNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)ccc21 ZINC000049918051 562694376 /nfs/dbraw/zinc/69/43/76/562694376.db2.gz CPQASYDHCMFFEY-UHFFFAOYSA-N 1 0 563.786 7.669 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053226403 562696555 /nfs/dbraw/zinc/69/65/55/562696555.db2.gz UACUZFLIYJYCDM-UHFFFAOYSA-N 1 0 545.609 5.680 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(Br)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053276582 562697110 /nfs/dbraw/zinc/69/71/10/562697110.db2.gz GXLDXQXUKMOINO-UVMMSNCQSA-N 1 0 608.621 5.007 1 30 KKEFRO C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCc6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058590489 562700300 /nfs/dbraw/zinc/70/03/00/562700300.db2.gz KSWVGOVMAMCCSP-CIKSYDIPSA-N 1 0 577.894 7.515 1 30 KKEFRO C=C(C[NH2+]C1CCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058591723 562700491 /nfs/dbraw/zinc/70/04/91/562700491.db2.gz MNVHGPUKRNXZDQ-FIRIVFDPSA-N 1 0 611.730 6.464 1 30 KKEFRO O=C(Nc1ccccc1)O/N=C(/[C@H](C[NH+]1CCN(c2ccccc2)CC1)C1CCCCC1)C1CCCCC1 ZINC000058660399 562701393 /nfs/dbraw/zinc/70/13/93/562701393.db2.gz YHXBBZHFFUJFHR-DTGLEVRKSA-N 1 0 516.730 7.190 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000059807257 562702416 /nfs/dbraw/zinc/70/24/16/562702416.db2.gz DOHGYNDSSIUFBB-PRDGSWKRSA-N 1 0 534.625 8.266 3 30 KKEFRO N#Cc1ccc(C=CC(=O)NC2CCC(CC[N@@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)cc1 ZINC000064287028 562704683 /nfs/dbraw/zinc/70/46/83/562704683.db2.gz PHKCCGGHKCBURK-GHXNOFRVSA-N 1 0 505.666 6.035 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[NH2+]CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064361536 562704815 /nfs/dbraw/zinc/70/48/15/562704815.db2.gz QACQHOJXQCPKOK-DEOSSOPVSA-N 1 0 522.427 5.044 1 30 KKEFRO COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1I ZINC000064372964 562704820 /nfs/dbraw/zinc/70/48/20/562704820.db2.gz FBXWQYBNXOQGOF-SANMLTNESA-N 1 0 550.481 5.689 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)Cc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064373225 562704859 /nfs/dbraw/zinc/70/48/59/562704859.db2.gz SPNOGNDTROPOFG-DEOSSOPVSA-N 1 0 522.427 5.344 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[NH2+]C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540305 562707724 /nfs/dbraw/zinc/70/77/24/562707724.db2.gz GWVQSXPCYOIETL-SUGYZBNKSA-N 1 0 516.457 5.153 1 30 KKEFRO CCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 ZINC000064560324 562708465 /nfs/dbraw/zinc/70/84/65/562708465.db2.gz SHVYXPKUFFPZLE-AREMUKBSSA-O 1 0 506.752 6.077 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 ZINC000064560572 562708521 /nfs/dbraw/zinc/70/85/21/562708521.db2.gz HYKOWZCNXLGPKV-SSEXGKCCSA-O 1 0 562.860 7.638 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCC[C@@H]2CCC[N@H+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000064600025 562708856 /nfs/dbraw/zinc/70/88/56/562708856.db2.gz QOUPAVXNDDTMQS-MQYWUYAJSA-N 1 0 630.701 9.015 1 30 KKEFRO COc1cc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc(OC)c1 ZINC000064622092 562708879 /nfs/dbraw/zinc/70/88/79/562708879.db2.gz RYTLLOQMNOTOAB-XFXZXTDPSA-N 1 0 501.671 6.593 1 30 KKEFRO FC(F)(F)c1ccc(CN[C@@H]2CCCC[C@@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074801 562709895 /nfs/dbraw/zinc/70/98/95/562709895.db2.gz LJFMMJXJRLTLPY-BGYRXZFFSA-N 1 0 566.430 7.952 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[NH2+]CC3)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 562716943 /nfs/dbraw/zinc/71/69/43/562716943.db2.gz QCZWQOGESRTBEL-DAKVPFIOSA-N 1 0 540.833 5.409 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000072106145 562720916 /nfs/dbraw/zinc/72/09/16/562720916.db2.gz SZIWOATWEWULTM-UHFFFAOYSA-N 1 0 608.270 5.562 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)C4CCOCC4)CC3)CC2)cc1 ZINC000072149377 562730062 /nfs/dbraw/zinc/73/00/62/562730062.db2.gz DXGMACWOLXSWJY-UHFFFAOYSA-N 1 0 669.817 6.394 1 30 KKEFRO C#Cc1cccc(N[C@@H]2C[C@H](O)[C@H](Nc3cccc(-c4cn([C@H](C[NH2+]Cc5cccc(Br)c5)Cc5ccccc5)nn4)c3)C[C@@H]2O)c1 ZINC000072175180 562731314 /nfs/dbraw/zinc/73/13/14/562731314.db2.gz RUGFNHQZILQKGD-AQORILLASA-N 1 0 691.674 6.039 1 30 KKEFRO COc1ccncc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073220594 562736262 /nfs/dbraw/zinc/73/62/62/562736262.db2.gz ZCYJAOOUGMNXOF-UHFFFAOYSA-N 1 0 570.653 5.540 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(cccc3NC(=O)[C@@H]([NH3+])C(C)C)C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073223226 562736479 /nfs/dbraw/zinc/73/64/79/562736479.db2.gz DMBUIQADSCRJPP-QFNGUXMISA-N 1 0 593.765 5.064 1 30 KKEFRO COc1cccc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CC[NH2+]CC3)cc2)c1 ZINC000073224783 562736718 /nfs/dbraw/zinc/73/67/18/562736718.db2.gz ONBBGDWEEADKDE-UHFFFAOYSA-N 1 0 568.677 6.750 1 30 KKEFRO c1ccc(C2=NN(c3ccc(C4=[S+]C(c5ccccc5)(c5ccccc5)c5ccccc54)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000073242549 562736949 /nfs/dbraw/zinc/73/69/49/562736949.db2.gz BVZOPMRWQSZOJV-LDLOPFEMSA-N 1 0 583.780 10.009 1 30 KKEFRO CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)OCCCCNC(=O)OCc4ccccc4)=C(C)NC(=[NH+]1)N23 ZINC000073295849 562737670 /nfs/dbraw/zinc/73/76/70/562737670.db2.gz AVJZKLZPTTVVON-PKTNWEFCSA-N 1 0 552.760 6.215 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])Cc1ccc(OCc2ccccc2)cn1 ZINC000073329836 562738123 /nfs/dbraw/zinc/73/81/23/562738123.db2.gz NUIHHPQLONPGFO-JGCGQSQUSA-N 1 0 523.806 7.908 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCC[NH+]4CCOCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082165299 562741431 /nfs/dbraw/zinc/74/14/31/562741431.db2.gz MKEUGKLYUYKEDF-MQSNAJSOSA-N 1 0 650.857 5.676 1 30 KKEFRO CC1=C(CCCCCCCCCC[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C(=O)c2ccccc2C1=O ZINC000084619476 562745264 /nfs/dbraw/zinc/74/52/64/562745264.db2.gz HVAHERXSMIOUFF-UHFFFAOYSA-N 1 0 591.881 11.909 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000084652158 562746432 /nfs/dbraw/zinc/74/64/32/562746432.db2.gz GCQJMAWCJXPWDH-UHFFFAOYSA-N 1 0 530.665 6.906 1 30 KKEFRO O=C(C(=Cc1ccc(Cl)cc1)Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)c1ccc(Cl)cc1 ZINC000084652761 562746643 /nfs/dbraw/zinc/74/66/43/562746643.db2.gz QWIVZNXXPJRWBF-ZYVZALAZSA-N 1 0 572.879 8.944 1 30 KKEFRO CCCCCCC[C@@H](O)c1cccc(C[NH+]2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084757691 562752486 /nfs/dbraw/zinc/75/24/86/562752486.db2.gz VSEJOQKILQUYJS-MGBGTMOVSA-N 1 0 548.167 8.256 1 30 KKEFRO CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC[NH3+])n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084758300 562752564 /nfs/dbraw/zinc/75/25/64/562752564.db2.gz QTJSXYMYYXOIKD-QPPBQGQZSA-N 1 0 681.604 7.360 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH3+])n2)C[C@H]1C ZINC000084758589 562752666 /nfs/dbraw/zinc/75/26/66/562752666.db2.gz ORJPAXUXLXQBLC-QRQCRPRQSA-N 1 0 653.550 6.580 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541432 562756100 /nfs/dbraw/zinc/75/61/00/562756100.db2.gz QZJRHSQLPCOJGA-AGPGCDGQSA-N 1 0 741.601 6.715 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544823 562757887 /nfs/dbraw/zinc/75/78/87/562757887.db2.gz XAVAKXBHLNLEGI-UHFFFAOYSA-N 1 0 839.368 8.567 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544872 562757933 /nfs/dbraw/zinc/75/79/33/562757933.db2.gz LFHKWTOUOBLZRV-UHFFFAOYSA-N 1 0 788.377 7.260 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544864 562757944 /nfs/dbraw/zinc/75/79/44/562757944.db2.gz KDFIICMZEQMNTJ-UHFFFAOYSA-N 1 0 849.463 6.952 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544901 562757985 /nfs/dbraw/zinc/75/79/85/562757985.db2.gz APZBZVHKLFMHLS-UHFFFAOYSA-N 1 0 838.384 8.140 1 30 KKEFRO COc1cc(OC)cc(C2=Cc3ccccc3[C@H](CC(C)=O)N2c2ccc(C#CC3([NH3+])CCCCC3)cc2)c1 ZINC000095569328 562767331 /nfs/dbraw/zinc/76/73/31/562767331.db2.gz DSDKNDDMNGETNK-XIFFEERXSA-N 1 0 520.673 6.755 3 30 KKEFRO 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 562775790 /nfs/dbraw/zinc/77/57/90/562775790.db2.gz WUYJKWZMMYZKMU-HOJSOAMMSA-N 1 0 577.762 6.319 1 30 KKEFRO CN(C/C(=N\OCCCNS(C)(=O)=O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095606187 562781962 /nfs/dbraw/zinc/78/19/62/562781962.db2.gz MQCWKTYZKLSDJX-NDLOOIMASA-N 1 0 763.616 6.335 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N[C@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608039 562783302 /nfs/dbraw/zinc/78/33/02/562783302.db2.gz KHVZJHSTPBSVMD-RYOLGZDHSA-N 1 0 759.619 8.145 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(Cl)cc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613073 562786059 /nfs/dbraw/zinc/78/60/59/562786059.db2.gz MDAHETANFDWRSH-YAENGKGJSA-N 1 0 780.352 5.310 1 30 KKEFRO CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272749 562794223 /nfs/dbraw/zinc/79/42/23/562794223.db2.gz FSRPWWKKMZVBDU-PQVMPVIMSA-N 1 0 574.671 6.746 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCc3c2cccc3C#N)C1 ZINC000096284298 562795092 /nfs/dbraw/zinc/79/50/92/562795092.db2.gz GGUDFKQMOQUPBS-QQSVUBKYSA-N 1 0 537.548 6.684 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H]([NH3+])c2ccccc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903280 562797879 /nfs/dbraw/zinc/79/78/79/562797879.db2.gz MLYWWRNZSIMANZ-UQTXBLIXSA-N 1 0 598.850 5.221 1 30 KKEFRO O=C(Cn1c[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(F)cc1 ZINC000096915846 562801099 /nfs/dbraw/zinc/80/10/99/562801099.db2.gz GUMNNDBDRFDXBD-UUWRZZSWSA-N 1 0 511.576 7.488 1 30 KKEFRO C[C@H](c1ccc2oc3ccccc3c2c1)n1c[n+]([C@@H](C(=O)c2ccccc2)c2ccccc2)c2ccccc21 ZINC000096915747 562801111 /nfs/dbraw/zinc/80/11/11/562801111.db2.gz RLOMZCVSIJVASK-PBUKZNKTSA-N 1 0 507.613 7.910 1 30 KKEFRO O=C(Cn1c[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(O)cc1 ZINC000096915837 562801121 /nfs/dbraw/zinc/80/11/21/562801121.db2.gz HRXMJRBIRXRYPY-UMSFTDKQSA-O 1 0 509.585 7.054 1 30 KKEFRO C[C@H](c1ccc2oc3ccccc3c2c1)[n+]1cn(CC(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000096915734 562801126 /nfs/dbraw/zinc/80/11/26/562801126.db2.gz ARPMEAFMVSGRNF-LJQANCHMSA-N 1 0 510.411 7.083 1 30 KKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931354 562803233 /nfs/dbraw/zinc/80/32/33/562803233.db2.gz SEGBEXLBZNQFNH-UIOOFZCWSA-N 1 0 534.609 5.451 1 30 KKEFRO CCCCCCCCCCCCn1c2ccccc2c(=O)cc1-c1cc[n+](CCCCCCCCCCCC)cc1 ZINC000096932245 562803319 /nfs/dbraw/zinc/80/33/19/562803319.db2.gz JZXRNHFJCDPIGH-UHFFFAOYSA-N 1 0 559.903 10.798 1 30 KKEFRO C[C@H]1/C(=N\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(Cl)cc1Cl ZINC000100884426 562808414 /nfs/dbraw/zinc/80/84/14/562808414.db2.gz HWFIHJYSLNQOAT-ZFPUCERHSA-N 1 0 506.861 5.916 1 30 KKEFRO CCCCCCCC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000100897103 562808499 /nfs/dbraw/zinc/80/84/99/562808499.db2.gz AZEVCZZGUBGTBK-URLMMPGGSA-N 1 0 546.752 6.818 1 30 KKEFRO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)N2CCOCC2)CC1 ZINC000101193575 562809928 /nfs/dbraw/zinc/80/99/28/562809928.db2.gz NQXSIRJUWDUUDB-JRLSCVPWSA-N 1 0 565.766 5.106 1 30 KKEFRO CC(C)=CCc1c2[nH]c3ccccc3c2cc(/C=N/CCCCCNc2c3ccccc3[nH+]c3c2CCCC3)c1O ZINC000103238993 562819293 /nfs/dbraw/zinc/81/92/93/562819293.db2.gz FKHTUIJULCNIDO-GUBAARJWSA-N 1 0 544.743 8.664 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103290845 562824121 /nfs/dbraw/zinc/82/41/21/562824121.db2.gz PDZUWGKADYDKIA-KBNMYVHASA-N 1 0 576.819 6.783 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cccnc21 ZINC000104384220 562825109 /nfs/dbraw/zinc/82/51/09/562825109.db2.gz FFZNYDJSXFQAOZ-NDEPHWFRSA-N 1 0 513.564 8.427 1 30 KKEFRO Cc1cc(CC(C[NH2+]C[C@H](O)C(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1 ZINC000114405531 562828195 /nfs/dbraw/zinc/82/81/95/562828195.db2.gz BGRIWIHGVCDMJD-FQEVSTJZSA-N 1 0 572.424 5.822 1 30 KKEFRO CC(C)Oc1cc([C@@](Cc2ccccc2)([NH2+]C[C@@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529424 562828322 /nfs/dbraw/zinc/82/83/22/562828322.db2.gz NLHDRCOQUOAVMY-WXVAWEFUSA-N 1 0 609.529 7.378 1 30 KKEFRO CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)C2CC[NH+](C)CC2)CC1 ZINC000118321279 562830238 /nfs/dbraw/zinc/83/02/38/562830238.db2.gz ZNPSTJOCKNZOHR-AVKLVDLRSA-N 1 0 542.761 5.110 1 30 KKEFRO 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)NCC[NH3+] ZINC000137269075 562831424 /nfs/dbraw/zinc/83/14/24/562831424.db2.gz DZBZZTAOPAXTOX-FCCIQPQPSA-N 1 0 554.816 5.830 1 30 KKEFRO N#Cc1ccc(NC(=O)OCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H]([NH2+]CCC(F)(F)F)CC4)c2)cc1 ZINC000141714567 562833714 /nfs/dbraw/zinc/83/37/14/562833714.db2.gz NDGJITFNZGLVIS-FQEVSTJZSA-N 1 0 543.571 5.415 1 30 KKEFRO N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F ZINC000150587994 562845954 /nfs/dbraw/zinc/84/59/54/562845954.db2.gz QEDTXKBIJYHOLR-WJOKGBTCSA-N 1 0 694.121 7.806 1 30 KKEFRO COc1ccc(C(C(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1 ZINC000150611491 562848454 /nfs/dbraw/zinc/84/84/54/562848454.db2.gz RBRDQAJOBKZMHD-ZEIODQBDSA-N 1 0 699.841 6.554 1 30 KKEFRO Cc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000166700222 562850504 /nfs/dbraw/zinc/85/05/04/562850504.db2.gz ZJRRSWNUSUCCLK-CGQQATSGSA-N 1 0 646.684 8.190 1 30 KKEFRO CN(CC[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12 ZINC000169295996 562852440 /nfs/dbraw/zinc/85/24/40/562852440.db2.gz WCVXRYWEJNJVMP-LEWJYISDSA-N 1 0 688.513 7.147 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169323997 562857263 /nfs/dbraw/zinc/85/72/63/562857263.db2.gz CIOXXYOXGNMAOW-KEIPNQJHSA-N 1 0 562.667 6.086 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)cc2cc(Cl)c(OC)cc21 ZINC000169336148 562859823 /nfs/dbraw/zinc/85/98/23/562859823.db2.gz VKLFGVWOMFGAKZ-YTTGMZPUSA-N 1 0 558.634 10.098 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2cccc(Cl)c2cc2c(Cl)cccc21 ZINC000169336098 562859825 /nfs/dbraw/zinc/85/98/25/562859825.db2.gz RPMMHALQJMIUNV-LJAQVGFWSA-N 1 0 502.570 9.576 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(Cl)sc21 ZINC000169336919 562859887 /nfs/dbraw/zinc/85/98/87/562859887.db2.gz LKEFEJVNPYOEIH-SANMLTNESA-N 1 0 543.044 10.291 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 ZINC000169336999 562859919 /nfs/dbraw/zinc/85/99/19/562859919.db2.gz PVZKFQUMIMSDMF-YTTGMZPUSA-N 1 0 563.053 10.743 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c3cc(C(F)(F)F)ccc3ccc21 ZINC000169337035 562859930 /nfs/dbraw/zinc/85/99/30/562859930.db2.gz WZAKBCQMJGBTHE-SSEXGKCCSA-N 1 0 501.677 9.288 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339018 562860362 /nfs/dbraw/zinc/86/03/62/562860362.db2.gz ATCYEFTYHOEPLL-SSEXGKCCSA-N 1 0 536.122 9.941 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccccc2c2cc(C(F)(F)F)ccc21 ZINC000169339316 562860392 /nfs/dbraw/zinc/86/03/92/562860392.db2.gz XYLBKFRIUPMMOM-PMERELPUSA-N 1 0 501.677 9.288 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)ccc21 ZINC000169339575 562860411 /nfs/dbraw/zinc/86/04/11/562860411.db2.gz QYWBUHPBVZHPQV-SSEXGKCCSA-N 1 0 536.122 9.941 1 30 KKEFRO COc1c(C#CC[NH+](C)C)cc2c(OS(=O)(=O)c3ccc(C)cc3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc2c1C ZINC000169349092 562862436 /nfs/dbraw/zinc/86/24/36/562862436.db2.gz YHXCSHUZYZXCIV-UHFFFAOYSA-N 1 0 644.746 5.455 1 30 KKEFRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCC[NH3+])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000169350674 562862860 /nfs/dbraw/zinc/86/28/60/562862860.db2.gz AICJYSXUHPYYBI-IREBYWSLSA-N 1 0 526.806 5.793 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H]([NH3+])C(C)C)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353252 562863399 /nfs/dbraw/zinc/86/33/99/562863399.db2.gz ZFHFISKSQOCUMT-BFBJQQLISA-N 1 0 585.811 5.002 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@H]3CCCC[NH2+]3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353257 562863436 /nfs/dbraw/zinc/86/34/36/562863436.db2.gz UMTLNXMTJDGWEJ-CFDRURKASA-N 1 0 597.822 5.161 1 30 KKEFRO C=CC[NH+]=C1N[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 ZINC000169704481 562868986 /nfs/dbraw/zinc/86/89/86/562868986.db2.gz KUIPQLBPKMOPTI-OAQYLSRUSA-N 1 0 511.466 5.860 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704491 562868992 /nfs/dbraw/zinc/86/89/92/562868992.db2.gz OWSKKXXMLNUZHQ-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@H]1c1ccc(F)cc1 ZINC000169704508 562869022 /nfs/dbraw/zinc/86/90/22/562869022.db2.gz XYHBBPKXJGCQDN-VWLOTQADSA-N 1 0 579.516 7.013 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@@H]1c1cccc(F)c1 ZINC000169704511 562869035 /nfs/dbraw/zinc/86/90/35/562869035.db2.gz YCCMIUMLDZCTHA-RUZDIDTESA-N 1 0 579.516 7.013 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000169704509 562869037 /nfs/dbraw/zinc/86/90/37/562869037.db2.gz XYHBBPKXJGCQDN-RUZDIDTESA-N 1 0 579.516 7.013 3 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(OC)cc3)[NH2+][C@H](c3ccc(OC)cc3)[C@H]2C)n1 ZINC000253676522 562882794 /nfs/dbraw/zinc/88/27/94/562882794.db2.gz GEYGVQZLVBDNCI-JRFNOBSMSA-N 1 0 508.644 5.146 1 30 KKEFRO COc1cc(C#CC(=O)OCCCCC[N@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299829234 562884771 /nfs/dbraw/zinc/88/47/71/562884771.db2.gz UGZFLFNYWMLSNQ-UHFFFAOYSA-N 1 0 625.762 7.043 1 30 KKEFRO CC[C@H](C)c1cc([C@@H]2c3c(N)c4c(nc3OC3=C2C(=O)CCC3)CCC4)cc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc21 ZINC000299839875 562888327 /nfs/dbraw/zinc/88/83/27/562888327.db2.gz ZTQOCSXNGUDPBX-PBYQXAPXSA-N 1 0 622.718 6.997 1 30 KKEFRO O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299852511 562890938 /nfs/dbraw/zinc/89/09/38/562890938.db2.gz TWKYFJNUKZQLEU-NAYIDHBFSA-N 1 0 617.697 5.391 1 30 KKEFRO O=C1[C@H]2[C@@H](C(=O)N1CC#CCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1c3ccccc3C2c2ccccc21 ZINC000299862000 562893487 /nfs/dbraw/zinc/89/34/87/562893487.db2.gz IZDZQZXGAXVIKY-YASBFDIKSA-N 1 0 613.708 5.567 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC[NH+](CC)CC)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 ZINC000299866213 562894636 /nfs/dbraw/zinc/89/46/36/562894636.db2.gz VIPULBQFVIWEFQ-BYRIPPSCSA-N 1 0 553.872 8.098 1 30 KKEFRO CCn1c(C=c2sc(=CC=C3SC4=C(CCc5ccccc54)N3C)c(=O)n2CC)[o+]c2ccc3ccccc3c21 ZINC000377805974 562895981 /nfs/dbraw/zinc/89/59/81/562895981.db2.gz UDURMMWHSSCAHZ-FMODWLLRSA-N 1 0 564.756 6.693 1 30 KKEFRO CCCCCCN1c2ccccc2SC1C=c1c(=O)c(=c2cc/c(=c3\cc/c(=c4\ccc(=c5c(=O)c(=Cc6sc7ccccc7[n+]6CCCCCC)c5=O)s4)s3)s2)c1=O ZINC000377801665 562895982 /nfs/dbraw/zinc/89/59/82/562895982.db2.gz PCRNIKIBWAXAJO-NNOSDVSTSA-O 1 0 872.217 9.819 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=[NH2+])C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000377817458 562896080 /nfs/dbraw/zinc/89/60/80/562896080.db2.gz SMVFXUCNDVZNJJ-FQMZEAKWSA-N 1 0 525.774 7.380 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc2ccccc21 ZINC000473099318 562898029 /nfs/dbraw/zinc/89/80/29/562898029.db2.gz FLWMTJJNSTUSDK-JFLQMTPGSA-N 1 0 640.953 7.724 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1 ZINC000473109174 562898448 /nfs/dbraw/zinc/89/84/48/562898448.db2.gz QHHGOEMDEWUDCB-MHZLTWQESA-N 1 0 608.598 7.217 1 30 KKEFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[N+]5(C)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000473111429 562898605 /nfs/dbraw/zinc/89/86/05/562898605.db2.gz BBORAFLVJBCFDS-PSHFJSLNSA-N 1 0 516.787 6.387 1 30 KKEFRO CCCCCCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000473115916 562899098 /nfs/dbraw/zinc/89/90/98/562899098.db2.gz VRKSDEPXVPQSLO-UHFFFAOYSA-N 1 0 504.691 7.560 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccc5)cc4nc32)cc1 ZINC000473153687 562901988 /nfs/dbraw/zinc/90/19/88/562901988.db2.gz CHXYWNDIZQCUPF-HKBQPEDESA-N 1 0 652.796 5.946 1 30 KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@](O)(CC[NH+](C)C)c1ccccc1 ZINC000653714237 562908307 /nfs/dbraw/zinc/90/83/07/562908307.db2.gz DZMUNSHMBCIBDH-BHVANESWSA-N 1 0 559.710 6.884 1 30 KKEFRO CON=C(NCCC[NH2+]CCCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/OC)C(=O)Cc1cc(Br)c(OC)c(Br)c1 ZINC000653742677 562910271 /nfs/dbraw/zinc/91/02/71/562910271.db2.gz PBNRPQHXCXPTTN-HWLOXFRGSA-N 1 0 871.260 5.536 1 30 KKEFRO CCC1=C[C@H]2C[N@+](CC(=O)/C=C/c3ccc(O)c(OC)c3)(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1c(OC)cc(N)cc1OC)C2 ZINC000653754313 562910807 /nfs/dbraw/zinc/91/08/07/562910807.db2.gz KQSTXKRTJAQFCH-XAYSZAAKSA-O 1 0 680.822 5.952 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653760849 562911325 /nfs/dbraw/zinc/91/13/25/562911325.db2.gz HGHAEGUYPHDNPU-DNCXPJJSSA-N 1 0 521.746 5.535 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCCOc2ccc3c(c2)oc(=O)c2c3CCCC2)c1 ZINC000653822707 562914208 /nfs/dbraw/zinc/91/42/08/562914208.db2.gz XFLYZTYNYBFURZ-UHFFFAOYSA-N 1 0 562.751 7.412 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCN3c4ccccc4CCc4ccccc43)cc21 ZINC000653845370 562915162 /nfs/dbraw/zinc/91/51/62/562915162.db2.gz CGQPKKXTYWMHQP-UHFFFAOYSA-N 1 0 569.793 7.570 1 30 KKEFRO N#Cc1c2ncnc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2n(C2CCCCCC2)c1C1CCCCCC1 ZINC000653856965 562915720 /nfs/dbraw/zinc/91/57/20/562915720.db2.gz AAOKPBUEBIBSRX-UHFFFAOYSA-N 1 0 586.828 8.548 1 30 KKEFRO CCCCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653864181 562916177 /nfs/dbraw/zinc/91/61/77/562916177.db2.gz XXONXPHHYCSVLK-UHFFFAOYSA-N 1 0 545.745 8.320 1 30 KKEFRO NC1=[NH+][C@@H](CO)C[C@@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510049 565134290 /nfs/dbraw/zinc/13/42/90/565134290.db2.gz USYUGRJTFLXSNL-IDVBMPBFSA-N 1 0 686.874 5.016 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592314 565147052 /nfs/dbraw/zinc/14/70/52/565147052.db2.gz BESMUTQNDWWAFE-PPECTUMTSA-N 1 0 678.924 5.417 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H]2[C@H]3C[C@@H](C)CCC3=C[C@@H]3[C@@H](CNC(N)=[NH2+])C=C[C@@H](OC)[C@@H]32)c1 ZINC000085624973 565158308 /nfs/dbraw/zinc/15/83/08/565158308.db2.gz VOQDTBROKUNOCB-DHPXKTTESA-N 1 0 603.848 6.738 1 30 biogenic,in-vitro KKEFRO CCC[NH2+]C[C@@H]1CCC[C@](c2ccc(O)c(O)c2)([C@@H]2CC#C[C@@H](Cc3ccccc3)[C@H](c3ccc(O)c(OC)c3)CC(=O)C[C@@H]2O)C1 ZINC000085626126 565159496 /nfs/dbraw/zinc/15/94/96/565159496.db2.gz FMPKWGFIMLPNGP-QHBYLZFGSA-N 1 0 639.833 6.616 1 30 biogenic,in-vitro KKEFRO C[NH2+]CCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4ccc(C(N)N)cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629768 565162119 /nfs/dbraw/zinc/16/21/19/565162119.db2.gz DIHDJEPTHUNPCE-RMZQGTOWSA-N 1 0 691.893 6.554 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1/C=C/CC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000042889524 581097472 /nfs/dbraw/zinc/09/74/72/581097472.db2.gz WXUNOFVLABNPNZ-GQCTYLIASA-N 1 0 574.154 6.047 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000102007525 717145163 /nfs/dbraw/zinc/14/51/63/717145163.db2.gz DMYVLBXBDYFNPK-DWWHTBOVSA-N 1 0 605.864 7.443 1 30 KKEFRO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000253734092 717168239 /nfs/dbraw/zinc/16/82/39/717168239.db2.gz JQVGPVWFHOXUDA-ZLMBVRSASA-N 1 0 567.838 8.694 1 30 KKEFRO COc1cc(CC[N@@+](C)(CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000253992322 717169600 /nfs/dbraw/zinc/16/96/00/717169600.db2.gz WQKAIODBSLFLBT-YFXFWNCGSA-N 1 0 591.837 7.052 1 30 KKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@H]4C[C@H]5C[C@H]6CC7(CCCC7)[C@H](O)C[C@H]6[C@H]5[C@]4(C)[NH2+]3)=CC(C)=C2C1 ZINC000085550039 291890140 /nfs/dbraw/zinc/89/01/40/291890140.db2.gz PDYRCOHBQAXPKU-CUEQAEKWSA-N 1 0 503.815 8.130 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](Cc1ccccc1)[C@H](NC(N)=[NH2+])CC[C@H](COC)C2 ZINC000085625030 291918974 /nfs/dbraw/zinc/91/89/74/291918974.db2.gz WQMUMHWBMHLGMW-VHGFJUMBSA-N 1 0 599.816 6.023 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@@H]1c2cc3cc(CC=O)ccc3cc2C=C[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510091 291926371 /nfs/dbraw/zinc/92/63/71/291926371.db2.gz NVYOZZGFGATCBN-DGVHQRIDSA-N 1 0 582.769 6.328 1 30 biogenic,in-vitro KKEFRO CCC[C@H]1[C@@]23C=C[C@@H]4C#CC[C@H](C[C@@H]5CCC[C@@H]6C=CC=C[C@H]65)C/C=C(\OC2=O)[C@@]3(C4)[C@]12OC(=O)c1c2cccc1CCC[NH3+] ZINC000150359651 291938231 /nfs/dbraw/zinc/93/82/31/291938231.db2.gz PMUXQCPUZYHJQP-CGQSPXKWSA-N 1 0 603.803 7.325 1 30 biogenic,in-vitro KKEFRO COc1cc2c(c3c1-c1cc(CC(C)C)c(O)cc1CC3)C[C@@H](O)[C@H](c1ccc(O)c(O[C@H]3CCCC[C@@H]3CCNC(N)=[NH2+])c1)O2 ZINC000085568605 291975965 /nfs/dbraw/zinc/97/59/65/291975965.db2.gz BNLDNXTWTIIHQV-XURQPPPUSA-N 1 0 629.798 5.709 1 30 biogenic,in-vitro KKEFRO C[C@H](C=O)CCCCCC[C@@H]1c2cc3ccccc3cc2C=C[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510108 291985132 /nfs/dbraw/zinc/98/51/32/291985132.db2.gz VAVZBUYOXWSCRT-WFMHLCLUSA-N 1 0 568.742 6.011 1 30 biogenic,in-vitro KKEFRO C[C@H](C=O)CCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510250 291985137 /nfs/dbraw/zinc/98/51/37/291985137.db2.gz JSFRWNFCSVRQTE-QYVCMXFPSA-N 1 0 520.698 5.151 1 30 biogenic,in-vitro KKEFRO COc1cc(O)cc2c1-c1ccc3c4c1[C@@]1(CC[C@@H](C1)Cc1ccc(N)nc1C#CCc1cc(O)c5c(c1[C@@H](O4)[C@H]3COC(C)=O)C=C[C@@H]([NH2+]C1CCCCC1)CO5)C2 ZINC000085568260 519096709 /nfs/dbraw/zinc/09/67/09/519096709.db2.gz GKCFSKRPNBBIEY-XZZDRJCLSA-N 1 0 793.961 7.972 1 30 biogenic,in-vitro KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000003809530 561682767 /nfs/dbraw/zinc/68/27/67/561682767.db2.gz YBRLQPRKABFVPR-UHFFFAOYSA-N 1 0 519.697 5.099 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000003987156 561692974 /nfs/dbraw/zinc/69/29/74/561692974.db2.gz SDCCZLAUOPATRC-PSXMRANNSA-N 1 0 615.649 8.505 1 30 KKEFRO C=CC(C)(C)[NH2+][C@@H](C(=O)N1CCC[C@H]1c1nc(-c2nc(C(=O)OCC=C(C)C)c(C)o2)c(C)o1)C(C)C ZINC000005839825 561699196 /nfs/dbraw/zinc/69/91/96/561699196.db2.gz PFXJYHPNSWNJBP-LEWJYISDSA-N 1 0 512.651 5.312 1 30 KKEFRO C=CCCCCCCOCCCCCCO[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000013450347 561713389 /nfs/dbraw/zinc/71/33/89/561713389.db2.gz DPVGNNROFWTLBF-PXJZQJOASA-N 1 0 533.730 5.572 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000013474985 561714623 /nfs/dbraw/zinc/71/46/23/561714623.db2.gz VCJCJIKWNXQAAJ-BXVZCJGGSA-N 1 0 526.519 5.823 1 30 KKEFRO C[C@@H]1C[C@@H](C)CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C1 ZINC000013581465 561720054 /nfs/dbraw/zinc/72/00/54/561720054.db2.gz KJEZEPFDJTUCDN-NHCUHLMSSA-N 1 0 529.556 6.854 1 30 KKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674259 561723832 /nfs/dbraw/zinc/72/38/32/561723832.db2.gz KJWMVKZBUSNLLL-UHFFFAOYSA-N 1 0 513.003 6.932 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CCC ZINC000013759620 561727522 /nfs/dbraw/zinc/72/75/22/561727522.db2.gz LREBGYONROVNSL-UHFFFAOYSA-N 1 0 521.713 5.323 1 30 KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013759633 561727526 /nfs/dbraw/zinc/72/75/26/561727526.db2.gz GWVANDPVTDIHNY-UHFFFAOYSA-N 1 0 505.670 5.057 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@@](=O)c2ccccc21 ZINC000013802009 561730729 /nfs/dbraw/zinc/73/07/29/561730729.db2.gz LAVGUXVQFRRLRA-CVYDZTKKSA-N 1 0 505.083 5.535 1 30 KKEFRO CCNC(=S)Nc1nc2nc(NCCC[NH+](CC)CC)ncc2cc1-c1c(Cl)cccc1Cl ZINC000013862924 561734995 /nfs/dbraw/zinc/73/49/95/561734995.db2.gz HFLUEICUUCYLAK-UHFFFAOYSA-N 1 0 506.507 5.669 1 30 KKEFRO N#Cc1ccc(CCOC(=O)NC2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013864334 561735277 /nfs/dbraw/zinc/73/52/77/561735277.db2.gz GALCSZPFCCZIBC-UHFFFAOYSA-N 1 0 517.620 6.182 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCCCC[n+]2cscc2C)O1 ZINC000014089821 561736329 /nfs/dbraw/zinc/73/63/29/561736329.db2.gz QWJSTDIKGPYOTO-CONSDPRKSA-N 1 0 524.876 8.924 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1 ZINC000014096095 561736454 /nfs/dbraw/zinc/73/64/54/561736454.db2.gz WGDDQPRABCBUOE-UHFFFAOYSA-O 1 0 618.880 7.483 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000014191330 561737463 /nfs/dbraw/zinc/73/74/63/561737463.db2.gz KTSFPXCHLDGJCF-XMMPIXPASA-N 1 0 515.702 5.849 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191790 561737612 /nfs/dbraw/zinc/73/76/12/561737612.db2.gz BWOQYUBQTJIHJV-LXANVCGNSA-N 1 0 605.635 7.287 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236238 561738190 /nfs/dbraw/zinc/73/81/90/561738190.db2.gz NUXWOIMONMWDJY-ROJLCIKYSA-N 1 0 545.829 8.288 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243623 561738380 /nfs/dbraw/zinc/73/83/80/561738380.db2.gz DOVXQCUOJVSELH-CONSDPRKSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243620 561738391 /nfs/dbraw/zinc/73/83/91/561738391.db2.gz UWHSIAYBLOPFRW-FIRIVFDPSA-N 1 0 563.800 6.719 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243695 561738413 /nfs/dbraw/zinc/73/84/13/561738413.db2.gz MDVVWKXULLPMCI-JHOUSYSJSA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014252451 561738512 /nfs/dbraw/zinc/73/85/12/561738512.db2.gz QYHYUELMTGVPHC-WJOKGBTCSA-N 1 0 507.807 9.307 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947402 561744716 /nfs/dbraw/zinc/74/47/16/561744716.db2.gz KYVIWBPYFDCUME-MTDXEUNCSA-N 1 0 616.755 6.714 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(Cl)nc2)cc1 ZINC000017577520 561756650 /nfs/dbraw/zinc/75/66/50/561756650.db2.gz ORGHGNMHPIIUII-QGXIFKKISA-N 1 0 578.159 8.962 3 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577448 561756736 /nfs/dbraw/zinc/75/67/36/561756736.db2.gz XBMSMJXYQWAKKP-LUDMRRRHSA-N 1 0 602.622 9.285 3 30 KKEFRO CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCC[NH+](CC)CC ZINC000017596173 561756978 /nfs/dbraw/zinc/75/69/78/561756978.db2.gz DGHXUMSQNLXSSR-XIFFEERXSA-N 1 0 560.691 5.815 3 30 KKEFRO C[NH+]1CCN(Cn2nc(COc3ccc(Cl)cc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)CC1 ZINC000019366477 561758567 /nfs/dbraw/zinc/75/85/67/561758567.db2.gz ZLGUDHXWPMHDTE-FJEPWZHXSA-N 1 0 591.952 6.300 1 30 KKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccc(F)cc3)c2)C[C@H]1C ZINC000022444815 561759086 /nfs/dbraw/zinc/75/90/86/561759086.db2.gz QPUIXDWUCDQBIH-DUELTEGESA-N 1 0 501.646 5.868 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](C)CC5)cn4)ccc32)c(Cl)cc1Cl ZINC000022450531 561759239 /nfs/dbraw/zinc/75/92/39/561759239.db2.gz XRDHKNJEMDHMPU-UHFFFAOYSA-N 1 0 533.463 5.975 1 30 KKEFRO C[NH+]1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=N)Nc4ccccc4)nc3n2)CC1 ZINC000023357793 561761743 /nfs/dbraw/zinc/76/17/43/561761743.db2.gz CYXWKNGEVVRUQT-UHFFFAOYSA-N 1 0 564.525 5.106 1 30 KKEFRO CC(C)N=C(Nc1nc2nc(NCCCN3CC[NH+](C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C ZINC000023357797 561761777 /nfs/dbraw/zinc/76/17/77/561761777.db2.gz REFGSJLMEHGIDI-UHFFFAOYSA-N 1 0 572.589 5.032 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccsc4C[NH+]4CCN(C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357859 561761819 /nfs/dbraw/zinc/76/18/19/561761819.db2.gz QLSJJBDKMGOVET-UHFFFAOYSA-N 1 0 544.533 6.703 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)nc2)CC1 ZINC000023357902 561761958 /nfs/dbraw/zinc/76/19/58/561761958.db2.gz SLKOIIGXDPIYBW-UHFFFAOYSA-N 1 0 509.466 6.028 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3cc(OC)c(Cl)cc3Cl)cc2)CC1 ZINC000023357919 561761986 /nfs/dbraw/zinc/76/19/86/561761986.db2.gz JBDIYDCQQMNIJG-UHFFFAOYSA-N 1 0 546.502 6.970 1 30 KKEFRO Brc1ccc([C@@H](CCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188188 561772941 /nfs/dbraw/zinc/77/29/41/561772941.db2.gz MCGLODCPKAXWAS-RUZDIDTESA-N 1 0 523.523 5.590 1 30 KKEFRO CNC(=O)C[C@@H]1CCCN(C2CC[NH+](CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256481 561774818 /nfs/dbraw/zinc/77/48/18/561774818.db2.gz UITMLIVWRRGLLR-PCNONQNCSA-N 1 0 713.534 6.388 1 30 KKEFRO CNC(=O)C[C@@H]1CCCN(C2CC[NH+](CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256489 561774821 /nfs/dbraw/zinc/77/48/21/561774821.db2.gz UITMLIVWRRGLLR-RSBIGXFUSA-N 1 0 713.534 6.388 1 30 KKEFRO COc1ccc([C@@](C#N)(CC#CCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258558 561775328 /nfs/dbraw/zinc/77/53/28/561775328.db2.gz NLOFFEPGLYXXTA-XIFFEERXSA-N 1 0 556.728 6.383 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCCCCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263615 561775926 /nfs/dbraw/zinc/77/59/26/561775926.db2.gz IZEJYKHRRCVIEM-LDLOPFEMSA-N 1 0 644.922 9.500 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273906 561777719 /nfs/dbraw/zinc/77/77/19/561777719.db2.gz GXJHUAZBKIYVKG-WJOKGBTCSA-N 1 0 500.708 7.142 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OCc3ccccc3)CC2)CC1 ZINC000026292970 561780879 /nfs/dbraw/zinc/78/08/79/561780879.db2.gz IJTZAYDMPFOINP-UHFFFAOYSA-N 1 0 574.743 6.054 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000026375964 561781849 /nfs/dbraw/zinc/78/18/49/561781849.db2.gz FRPQVLGDJMCCIJ-UHFFFAOYSA-N 1 0 580.772 5.107 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398757 561787783 /nfs/dbraw/zinc/78/77/83/561787783.db2.gz RJJQCAFISBUDKV-NHSOAGNASA-N 1 0 699.520 5.545 1 30 KKEFRO CCN(C/C(=N\OC)[C@H](CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000026401750 561788470 /nfs/dbraw/zinc/78/84/70/561788470.db2.gz UNTOMAYRJHGHHU-WBAJSIRJSA-N 1 0 691.487 7.919 1 30 KKEFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 ZINC000026578351 561803165 /nfs/dbraw/zinc/80/31/65/561803165.db2.gz OUDWCNZTASZGHL-VQPGRYLNSA-N 1 0 588.752 6.395 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)c3cccc4ccccc43)C[C@@H]2c2ccccc2)CC1 ZINC000026658877 561810059 /nfs/dbraw/zinc/81/00/59/561810059.db2.gz FCFLGZCFJAOPAM-SVXHESJVSA-N 1 0 632.761 6.893 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(CC#N)cc2ccccc21 ZINC000026674107 561813330 /nfs/dbraw/zinc/81/33/30/561813330.db2.gz XGUAEFZWIFYFEW-FUGCVYLMSA-N 1 0 646.684 8.076 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2c(CC)nc3ccccc32)c2ccccc2)CC1 ZINC000026831124 561822942 /nfs/dbraw/zinc/82/29/42/561822942.db2.gz GJIXUOZRDMDHKV-GDLZYMKVSA-N 1 0 595.744 6.970 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cnc(Cl)c2Cl)c2ccccc2)CC1 ZINC000026833166 561823436 /nfs/dbraw/zinc/82/34/36/561823436.db2.gz DWDIGKPVUXYARC-XMMPIXPASA-N 1 0 586.520 6.561 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@](C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840863 561825702 /nfs/dbraw/zinc/82/57/02/561825702.db2.gz DAVRJXPJVSQXKU-RIEGYYRVSA-N 1 0 682.265 6.921 1 30 KKEFRO CC(C)C[NH+](CC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)C ZINC000027083960 561835900 /nfs/dbraw/zinc/83/59/00/561835900.db2.gz KLAPLCPWZFUGGD-ICLDTRDNSA-N 1 0 562.969 7.332 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027090501 561837145 /nfs/dbraw/zinc/83/71/45/561837145.db2.gz VYZQLZKVCPPAOL-NDMRSNMMSA-N 1 0 548.049 6.798 1 30 KKEFRO CC[N@H+](CCO)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096411 561837948 /nfs/dbraw/zinc/83/79/48/561837948.db2.gz JNVKEZOPFMTHSA-XKXFLAFKSA-N 1 0 536.887 5.422 1 30 KKEFRO O=C(Nc1ccc(CO)cc1)[C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027180140 561841630 /nfs/dbraw/zinc/84/16/30/561841630.db2.gz QYQGUYAVKHBOLR-HKBQPEDESA-N 1 0 526.725 6.083 1 30 KKEFRO O=C(Nc1cccc2ccncc21)[C@@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027182898 561841951 /nfs/dbraw/zinc/84/19/51/561841951.db2.gz QZIGCAIILHFWBQ-MGBGTMOVSA-N 1 0 547.747 7.138 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CCCc2ccccc2)cc1 ZINC000027207543 561846153 /nfs/dbraw/zinc/84/61/53/561846153.db2.gz KOAXXEFJJQSARN-DIPNUNPCSA-O 1 0 613.847 9.519 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@H](C)[NH+](C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317335 561851884 /nfs/dbraw/zinc/85/18/84/561851884.db2.gz UZWNDXWGPCUGGI-ROUUACIJSA-N 1 0 558.510 5.967 1 30 KKEFRO COc1ccc(-c2c(C#N)c3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC2CCCC2)cn3Cc2ccccc2F)cc1 ZINC000027320384 561852422 /nfs/dbraw/zinc/85/24/22/561852422.db2.gz RSFJYMCZBQYEDZ-UHFFFAOYSA-N 1 0 633.724 6.005 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027320879 561852609 /nfs/dbraw/zinc/85/26/09/561852609.db2.gz XFFFOLDSTZOALD-UHFFFAOYSA-N 1 0 647.776 5.978 1 30 KKEFRO Cn1cncc1[C@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1 ZINC000027329543 561854469 /nfs/dbraw/zinc/85/44/69/561854469.db2.gz OJEWQHUSLNOLBT-RUZDIDTESA-N 1 0 583.273 5.905 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3Cc4ccccc4Cc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027331219 561854982 /nfs/dbraw/zinc/85/49/82/561854982.db2.gz JKCIMYUANKCSAN-SANMLTNESA-N 1 0 519.697 5.099 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1ncn2CC=C ZINC000027332126 561855295 /nfs/dbraw/zinc/85/52/95/561855295.db2.gz WOHJCXPNXCFQAN-GDLZYMKVSA-N 1 0 549.723 5.108 1 30 KKEFRO CN(C[C@H](c1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027441024 561860680 /nfs/dbraw/zinc/86/06/80/561860680.db2.gz JNEKMFLSGNIIOD-AREMUKBSSA-N 1 0 608.042 7.209 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1cccc(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027517280 561861101 /nfs/dbraw/zinc/86/11/01/561861101.db2.gz AVTGCBVHVNCGHL-RUZDIDTESA-N 1 0 559.570 6.214 1 30 KKEFRO CC(C)C1CC[NH+](C2CCN([C@H](C/C=C/Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccc(F)c3)CC2)CC1 ZINC000027517471 561861209 /nfs/dbraw/zinc/86/12/09/561861209.db2.gz JRZLUVGKYNJNEN-SKZCYHIRSA-N 1 0 584.664 8.926 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027554127 561868973 /nfs/dbraw/zinc/86/89/73/561868973.db2.gz DOJFCZWBCZBTPF-SHEWDAGVSA-N 1 0 710.587 8.885 1 30 KKEFRO COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(C)=N1 ZINC000027526622 561866377 /nfs/dbraw/zinc/86/63/77/561866377.db2.gz JCTVCYAMDFKFLR-SSEXGKCCSA-N 1 0 564.677 5.541 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCCCC2=S)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552934 561868508 /nfs/dbraw/zinc/86/85/08/561868508.db2.gz RUTVZVYLDRQCPL-FFEXHNSESA-N 1 0 712.628 9.249 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([NH+]2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553001 561868525 /nfs/dbraw/zinc/86/85/25/561868525.db2.gz PMZARHVVWDLWAC-TYAKAQFNSA-N 1 0 654.523 8.284 1 30 KKEFRO N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(C(=[NH2+])NO)c3)[C@H](CCc3ccccc3)[C@H]2CCc2ccccc2)c1 ZINC000027554216 561868942 /nfs/dbraw/zinc/86/89/42/561868942.db2.gz KOBYWWPDHHKFEI-ROJLCIKYSA-N 1 0 590.728 5.526 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000027744202 561882792 /nfs/dbraw/zinc/88/27/92/561882792.db2.gz PTAWGYLKONHXLB-TUONYQKMSA-N 1 0 596.728 6.345 1 30 KKEFRO COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027890261 561889819 /nfs/dbraw/zinc/88/98/19/561889819.db2.gz HXMZUPPJLGAPIV-RXQZXAILSA-N 1 0 700.491 6.569 1 30 KKEFRO CN(C/C(=N\OCC(C)(C)O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897205 561890379 /nfs/dbraw/zinc/89/03/79/561890379.db2.gz NVTYJPSTYQULRG-BMBJNURPSA-N 1 0 700.535 7.167 1 30 KKEFRO CN(C/C(=N\OCCCn1cncn1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897802 561890538 /nfs/dbraw/zinc/89/05/38/561890538.db2.gz DHWCQNWUMKKLBS-PRESXLHZSA-N 1 0 737.560 7.077 1 30 KKEFRO NC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027903341 561891226 /nfs/dbraw/zinc/89/12/26/561891226.db2.gz ZAHSPZMKTYGOPD-ADFBTIPASA-N 1 0 720.538 7.563 1 30 KKEFRO CN(C/C(=N\OCCC[S@@](C)=O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903886 561891320 /nfs/dbraw/zinc/89/13/20/561891320.db2.gz VWROPOCOVOHGMQ-XWRQYNDVSA-N 1 0 732.602 7.164 1 30 KKEFRO C=C1CC[C@H](OC(=O)NCCCC[NH3+])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000027979283 561891439 /nfs/dbraw/zinc/89/14/39/561891439.db2.gz NBEJUUDFKNFYNF-GOAWHRLJSA-N 1 0 510.807 8.114 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028111903 561903183 /nfs/dbraw/zinc/90/31/83/561903183.db2.gz BMTLFVUIPBHECG-FMIVXFBMSA-N 1 0 569.109 6.595 1 30 KKEFRO CC[C@H](C)[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117087 561903934 /nfs/dbraw/zinc/90/39/34/561903934.db2.gz QMHJPCALNRDHSD-NRFANRHFSA-N 1 0 535.519 7.486 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028120415 561904310 /nfs/dbraw/zinc/90/43/10/561904310.db2.gz NYRHVFBFQMTSLO-SOFGYWHQSA-N 1 0 557.054 5.932 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119811 561904315 /nfs/dbraw/zinc/90/43/15/561904315.db2.gz URLZPDCQQKRKNR-VZOQVYJPSA-N 1 0 570.093 7.098 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121908 561904503 /nfs/dbraw/zinc/90/45/03/561904503.db2.gz HLWNQNFLDPUOHI-MDWZMJQESA-N 1 0 606.126 7.691 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCC(O)CC1 ZINC000028122153 561904519 /nfs/dbraw/zinc/90/45/19/561904519.db2.gz FRHVWTKQTWRREX-RMKNXTFCSA-N 1 0 612.130 6.433 1 30 KKEFRO CCOC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122326 561904561 /nfs/dbraw/zinc/90/45/61/561904561.db2.gz LDAIZSJPULESPS-UHFFFAOYSA-N 1 0 591.699 6.120 1 30 in-vivo KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124417 561904776 /nfs/dbraw/zinc/90/47/76/561904776.db2.gz KTFFJRYMJYJAJY-DHZHZOJOSA-N 1 0 662.190 8.116 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4cccc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028125583 561904899 /nfs/dbraw/zinc/90/48/99/561904899.db2.gz IMDOIOFYKKBZEN-MDWZMJQESA-N 1 0 605.142 7.724 1 30 KKEFRO C[NH+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1O ZINC000028254644 561911282 /nfs/dbraw/zinc/91/12/82/561911282.db2.gz TUCQOMAGBGLTSZ-UHFFFAOYSA-N 1 0 537.546 5.857 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OC ZINC000028254922 561911404 /nfs/dbraw/zinc/91/14/04/561911404.db2.gz YYOZECBMTKCEIL-UHFFFAOYSA-N 1 0 591.638 6.379 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OC(C)C ZINC000028256440 561911499 /nfs/dbraw/zinc/91/14/99/561911499.db2.gz UCWRMLJDDPKJNL-UHFFFAOYSA-N 1 0 584.474 7.233 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)ccc1O ZINC000028260092 561912031 /nfs/dbraw/zinc/91/20/31/561912031.db2.gz FKXBSFQWWHSEMA-UHFFFAOYSA-N 1 0 507.948 5.498 1 30 KKEFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)Cc1cccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028389095 561921832 /nfs/dbraw/zinc/92/18/32/561921832.db2.gz YJISVWSFBWPLNE-USUMYFMCSA-N 1 0 553.813 5.386 1 30 KKEFRO COc1ccc(CC[NH2+]C2CCN(CCC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028397989 561923430 /nfs/dbraw/zinc/92/34/30/561923430.db2.gz ZUGLUUKFYZRMCN-HKBQPEDESA-N 1 0 523.718 5.215 1 30 KKEFRO COc1ccc(CC[NH2+]C2CCN(CCC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028397984 561923450 /nfs/dbraw/zinc/92/34/50/561923450.db2.gz ZUGLUUKFYZRMCN-WJOKGBTCSA-N 1 0 523.718 5.215 1 30 KKEFRO CN1CC[NH+](CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000028467824 561926503 /nfs/dbraw/zinc/92/65/03/561926503.db2.gz CANLJIAXOLJPQR-ONDZYYNLSA-N 1 0 557.636 5.698 1 30 KKEFRO O=C1N[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CC[NH+]1CCCC1 ZINC000028570923 561939163 /nfs/dbraw/zinc/93/91/63/561939163.db2.gz FULCONZCBWSUCG-QHCPKHFHSA-N 1 0 533.488 5.396 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000028603985 561940397 /nfs/dbraw/zinc/94/03/97/561940397.db2.gz GVUHBRBKGLCYFC-SSEXGKCCSA-N 1 0 702.903 6.135 1 30 KKEFRO CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1 ZINC000028642966 561943953 /nfs/dbraw/zinc/94/39/53/561943953.db2.gz HCLDAOSLFOQWGD-VCNVVWDHSA-N 1 0 563.525 6.906 1 30 KKEFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000028643215 561944018 /nfs/dbraw/zinc/94/40/18/561944018.db2.gz ICTAHJUWCPFEBJ-KBWMUOTDSA-N 1 0 506.646 5.743 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CCC[C@@H](CO)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649877 561945648 /nfs/dbraw/zinc/94/56/48/561945648.db2.gz SMYCGWPRJSIKFL-JJBOIACQSA-N 1 0 525.068 5.399 1 30 KKEFRO Nc1nc([C@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702693 561947202 /nfs/dbraw/zinc/94/72/02/561947202.db2.gz RQJJBNXCBZVBPY-NRFANRHFSA-N 1 0 589.581 5.514 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000028765460 561959500 /nfs/dbraw/zinc/95/95/00/561959500.db2.gz LGQQOQFZJSLRCK-VQHVLOKHSA-N 1 0 547.559 5.576 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1 ZINC000028770968 561961353 /nfs/dbraw/zinc/96/13/53/561961353.db2.gz CZYCVFVPVVVOCW-CLXDUWGSSA-N 1 0 708.288 6.676 1 30 KKEFRO N#Cc1ccc(C[NH+]2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1 ZINC000028824712 561969977 /nfs/dbraw/zinc/96/99/77/561969977.db2.gz LCGQAPBOFJFILZ-UHFFFAOYSA-N 1 0 546.656 5.176 1 30 KKEFRO Cc1ccc(C[NH+]2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1 ZINC000028874194 561975065 /nfs/dbraw/zinc/97/50/65/561975065.db2.gz OAZNURNAYMOAOS-UHFFFAOYSA-N 1 0 538.692 5.050 1 30 KKEFRO CC(=O)C1=C2C(C(C)=O)=CCCCCN2[C@H]2C3=C[C@H](c4nccc5c6ccccc6[nH]c54)[C@@H]4CC[N@H+](C[C@]124)CCCC/C=C\CC3 ZINC000029042028 561991358 /nfs/dbraw/zinc/99/13/58/561991358.db2.gz XKCDHEHLNMTEHH-DRZOIRDVSA-N 1 0 614.834 7.795 1 30 KKEFRO CO/N=C(\COCC12CC3CC(CC(C3)C1)C2)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225553 562008147 /nfs/dbraw/zinc/00/81/47/562008147.db2.gz MIWRWTRVKHDDAK-FEIZFGKQSA-N 1 0 599.643 7.686 1 30 KKEFRO CO/N=C(\COCc1ccc(C)cc1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226558 562008347 /nfs/dbraw/zinc/00/83/47/562008347.db2.gz ZUWHTWOEZIXKOZ-RISUOBOUSA-N 1 0 555.546 6.978 1 30 KKEFRO CO/N=C(\COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223935 562007706 /nfs/dbraw/zinc/00/77/06/562007706.db2.gz HHVMTHPROAGMTO-ZZICDDFFSA-N 1 0 691.540 8.750 1 30 KKEFRO CO/N=C(\COCc1ccc2sc(C)nc2c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224946 562007957 /nfs/dbraw/zinc/00/79/57/562007957.db2.gz MGHQLNUIDUKHNJ-WXGUIAHYSA-N 1 0 612.623 7.588 1 30 KKEFRO CO/N=C(\COCc1ccc2nonc2c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224811 562007996 /nfs/dbraw/zinc/00/79/96/562007996.db2.gz ZXAVQAZXTKXDHL-FMVWPHBJSA-N 1 0 583.516 6.206 1 30 KKEFRO CO/N=C(\COCC1CCCCC1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227140 562008512 /nfs/dbraw/zinc/00/85/12/562008512.db2.gz MVDJBOUERARHLW-VHPOBXPGSA-N 1 0 547.567 7.050 1 30 KKEFRO CO/N=C(\COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228170 562008784 /nfs/dbraw/zinc/00/87/84/562008784.db2.gz VWIZWUYPLTWPCC-JMGGXEQVSA-N 1 0 706.511 8.739 1 30 KKEFRO CO/N=C(\COCc1cc(F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229262 562009057 /nfs/dbraw/zinc/00/90/57/562009057.db2.gz DZORGIJHDLMMAP-JGFUPFKGSA-N 1 0 627.506 7.828 1 30 KKEFRO CO/N=C(\CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240574 562010036 /nfs/dbraw/zinc/01/00/36/562010036.db2.gz JDZPZWKVNPKOCW-BVZFTRBUSA-N 1 0 676.529 8.281 1 30 KKEFRO [NH2+]=C(NCCCc1ccccc1)NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1 ZINC000029347129 562016456 /nfs/dbraw/zinc/01/64/56/562016456.db2.gz MDVBCKOUBZFSMR-PSXMRANNSA-N 1 0 631.821 5.379 1 30 KKEFRO O=C(Nc1ccc(CO)cc1)[C@@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000029562538 562033574 /nfs/dbraw/zinc/03/35/74/562033574.db2.gz QYQGUYAVKHBOLR-WJOKGBTCSA-N 1 0 526.725 6.083 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCC[NH+]1CCCCC1)c1ccc(F)cc1 ZINC000034804202 562042883 /nfs/dbraw/zinc/04/28/83/562042883.db2.gz JNKOTZQNNNDFHS-QFIPXVFZSA-N 1 0 504.490 6.529 1 30 KKEFRO C[C@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1 ZINC000034804213 562042888 /nfs/dbraw/zinc/04/28/88/562042888.db2.gz LLLAHIJDQPQIHR-DCFHFQCYSA-N 1 0 581.576 6.864 1 30 KKEFRO C[C@H](O)[C@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034804301 562043065 /nfs/dbraw/zinc/04/30/65/562043065.db2.gz GAFLHZZCALHMLM-HJPURHCSSA-N 1 0 534.516 5.746 1 30 KKEFRO O=C(CCCCCCCCCCS)Nc1ccc(CCC[NH+]2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000036177621 562049445 /nfs/dbraw/zinc/04/94/45/562049445.db2.gz JPMUIXQMIUSQNQ-UHFFFAOYSA-N 1 0 629.955 8.422 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 ZINC000036184720 562050234 /nfs/dbraw/zinc/05/02/34/562050234.db2.gz RWRKPZJCRICMSC-XMMPIXPASA-N 1 0 520.718 5.986 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+](C)Cc1ccccc1 ZINC000036284529 562053179 /nfs/dbraw/zinc/05/31/79/562053179.db2.gz OSSDOSJSYNEHCU-UHFFFAOYSA-N 1 0 569.519 5.339 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH2+]Cc2ccncc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324371 562055341 /nfs/dbraw/zinc/05/53/41/562055341.db2.gz HDUXCTJRNTXGBA-AMKSYCFISA-N 1 0 526.496 7.441 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+]([C@H]3CCSC3)CC2)c1 ZINC000036351649 562058869 /nfs/dbraw/zinc/05/88/69/562058869.db2.gz DCWACXXMXMZGPF-LJAQVGFWSA-N 1 0 591.608 6.825 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351762 562059232 /nfs/dbraw/zinc/05/92/32/562059232.db2.gz DSXCGZUNWJGPCP-UHFFFAOYSA-N 1 0 559.541 6.730 1 30 KKEFRO CCCCCCCCCCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](CC)CC)cc1 ZINC000036748770 562061095 /nfs/dbraw/zinc/06/10/95/562061095.db2.gz WLZWHGMXPWUPLO-ALQBTCKLSA-N 1 0 507.803 9.636 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(C[NH+](C)C)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858221 562061739 /nfs/dbraw/zinc/06/17/39/562061739.db2.gz OXTDXIFHYWJIOG-UHFFFAOYSA-N 1 0 532.431 6.030 1 30 KKEFRO CC1=C(CCCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000037858547 562062084 /nfs/dbraw/zinc/06/20/84/562062084.db2.gz MDWDMDCECAPTNF-UHFFFAOYSA-N 1 0 653.820 5.891 1 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 ZINC000038146289 562065170 /nfs/dbraw/zinc/06/51/70/562065170.db2.gz OFIQBORHGCOGLD-RQHZICMXSA-N 1 0 584.764 8.898 3 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 ZINC000038149165 562065840 /nfs/dbraw/zinc/06/58/40/562065840.db2.gz ZRXWHIQLFVWXQH-MWOXUXMJSA-N 1 0 573.785 7.409 1 30 KKEFRO CCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000038152570 562067238 /nfs/dbraw/zinc/06/72/38/562067238.db2.gz GTLFNRUVSABZIH-UHFFFAOYSA-N 1 0 586.821 8.086 1 30 KKEFRO CCCCCCCCCCCCN(C)C(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000038152569 562067252 /nfs/dbraw/zinc/06/72/52/562067252.db2.gz ULPGNKNRWSHRNO-UHFFFAOYSA-N 1 0 601.836 7.831 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCC[N+](C)(C)C)OC(C)=O ZINC000038157188 562068477 /nfs/dbraw/zinc/06/84/77/562068477.db2.gz LCCJLNZORUKNCP-NDEPHWFRSA-O 1 0 515.800 6.629 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1cccc[n+]1C)C(C)=O)OC ZINC000038157196 562068494 /nfs/dbraw/zinc/06/84/94/562068494.db2.gz UFVWIWGBFRAXDP-HKBQPEDESA-O 1 0 592.842 6.999 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157297 562068622 /nfs/dbraw/zinc/06/86/22/562068622.db2.gz PRKQDLYCOZUITP-IGYGKHONSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157306 562068635 /nfs/dbraw/zinc/06/86/35/562068635.db2.gz OKVNGXKAPGFBQV-MFMCTBQISA-N 1 0 540.831 7.379 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157336 562068673 /nfs/dbraw/zinc/06/86/73/562068673.db2.gz VTQHHPDGEJPTHQ-BVRKHOPBSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157335 562068674 /nfs/dbraw/zinc/06/86/74/562068674.db2.gz VTQHHPDGEJPTHQ-SMCANUKXSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)NCc2cc[n+](CC)cc2)C1 ZINC000038157353 562068792 /nfs/dbraw/zinc/06/87/92/562068792.db2.gz YWZDHYNEDRAUOS-ZWXJPIIXSA-O 1 0 547.845 7.903 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1 ZINC000038157392 562068873 /nfs/dbraw/zinc/06/88/73/562068873.db2.gz IPFURQWPOCJMMK-SMCANUKXSA-N 1 0 547.801 6.899 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157468 562069142 /nfs/dbraw/zinc/06/91/42/562069142.db2.gz LYOKDIFTAATQLG-JSOSNVBQSA-N 1 0 508.877 9.279 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157466 562069150 /nfs/dbraw/zinc/06/91/50/562069150.db2.gz LYOKDIFTAATQLG-FIRIVFDPSA-N 1 0 508.877 9.279 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157909 562069892 /nfs/dbraw/zinc/06/98/92/562069892.db2.gz MAIHPJBPZCPABQ-UHFFFAOYSA-N 1 0 582.066 7.786 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(=O)OCC ZINC000038158889 562070227 /nfs/dbraw/zinc/07/02/27/562070227.db2.gz MBKZJAOCLGLNJD-UHFFFAOYSA-O 1 0 594.814 6.923 1 30 KKEFRO CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)c1 ZINC000038159108 562070287 /nfs/dbraw/zinc/07/02/87/562070287.db2.gz IXFRDKBPZDJWKC-UHFFFAOYSA-N 1 0 549.845 9.025 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158907 562070315 /nfs/dbraw/zinc/07/03/15/562070315.db2.gz CKFCZMMFGARESW-UHFFFAOYSA-O 1 0 564.788 6.313 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1C[NH+]=C(Cc2cc(OC)c(OC)c(OC)c2)N1 ZINC000042806311 562089541 /nfs/dbraw/zinc/08/95/41/562089541.db2.gz CIDSVGPICLVWBT-VWLOTQADSA-N 1 0 517.755 6.223 1 30 KKEFRO Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC[NH+](C)C)s1 ZINC000040952707 562086332 /nfs/dbraw/zinc/08/63/32/562086332.db2.gz PMRSQJWWRFFSLF-UHFFFAOYSA-N 1 0 516.498 5.260 1 30 KKEFRO Cc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccc(OCC(F)(F)F)cc2s1 ZINC000042806693 562089808 /nfs/dbraw/zinc/08/98/08/562089808.db2.gz DNSDNANAKINQNB-UHFFFAOYSA-N 1 0 570.641 5.726 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@@H](Cc4cccc(O)c4)NC(=[NH2+])NC)CC3)s2)s1 ZINC000085592349 560065820 /nfs/dbraw/zinc/06/58/20/560065820.db2.gz MQJNPWVMYDXLBQ-YABDQXBESA-N 1 0 505.709 5.898 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)cc(O)c4)NC(=[NH2+])NC)CC34CCCC4)s2)s1 ZINC000085592324 560065861 /nfs/dbraw/zinc/06/58/61/560065861.db2.gz ZAMQXGYUCVJIFV-RMUDUWAUSA-N 1 0 575.800 6.774 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](C4(NC(=[NH2+])NC)CCCC4)[C@@H]4C=c5ccccc5=C[C@H]43)s2)s1 ZINC000085592342 560065864 /nfs/dbraw/zinc/06/58/64/560065864.db2.gz YMGWKCHAQTYUDB-NFGXINMFSA-N 1 0 553.797 5.621 1 30 biogenic,in-vitro KKEFRO C[NH2+]Cc1c(N)ncc2c1C#C[C@H](C)CCC[C@@H](C[C@H](O)CCc1ccc(O)c(OC3CCCCC3)c1)OC2 ZINC000085628542 560068588 /nfs/dbraw/zinc/06/85/88/560068588.db2.gz QRNPTEDFGPLDSR-JBBQQGGESA-N 1 0 535.729 5.241 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2[C@@H](COC)[C@H](CCNC(N)=[NH2+])C=C3CC[C@@H](C)C[C@H]32)c1 ZINC000085625018 560069446 /nfs/dbraw/zinc/06/94/46/560069446.db2.gz BBZOUXJRORZAAP-APUYPVHJSA-N 1 0 579.826 6.574 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]CCCc5ccccc5)c4)c3)(C1(C)C)[C@]2(O)OC ZINC000085546244 560070747 /nfs/dbraw/zinc/07/07/47/560070747.db2.gz MDEKRSIQJYIOEZ-UUPIJTMLSA-N 1 0 583.769 5.829 1 30 biogenic,in-vitro KKEFRO C[C@]12CCC[C@@H]3C[C@]4(O1)[C@H](C#CCc1cc(O)ccc1C[C@H]1C[C@H]4CC4(CCCC4)C1)[C@@]([NH3+])(CCO)[C@@H]32 ZINC000085543076 560071172 /nfs/dbraw/zinc/07/11/72/560071172.db2.gz RFJCXDHHUOLXMA-FIBAKDRRSA-N 1 0 503.727 5.515 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](C[C@H]1CCc2cc3ccccc3cc2[C@@H]1CCCCCCCCCCO)NC1=[NH+]CC=C1 ZINC000085510152 560074030 /nfs/dbraw/zinc/07/40/30/560074030.db2.gz SWXVXJGYHQXOCY-UVEHKRMQSA-N 1 0 586.801 6.258 1 30 biogenic,in-vitro KKEFRO 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](Cc2cc[nH+]c(N)c2)C1 ZINC000085492701 560075080 /nfs/dbraw/zinc/07/50/80/560075080.db2.gz FCTDDMSOWFYYLV-RDKSYQSQSA-N 1 0 563.824 5.087 1 30 biogenic,in-vitro KKEFRO CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043100844 562645891 /nfs/dbraw/zinc/64/58/91/562645891.db2.gz OTCSJLJCIKPFHU-HNOAMPAHSA-N 1 0 606.892 7.479 1 30 KKEFRO CCCCCCC/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043352500 562647922 /nfs/dbraw/zinc/64/79/22/562647922.db2.gz GNDRQYSFGMVRDL-GOTVHDSGSA-N 1 0 504.980 7.401 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O ZINC000043352650 562647946 /nfs/dbraw/zinc/64/79/46/562647946.db2.gz ZQLWHNQSPBQPNX-OZNIXHKMSA-O 1 0 536.778 5.010 1 30 KKEFRO CO/N=C1\C[C@]2(C)CC[C@@H]3C4=C[C@@H]5O[C@@]6(CC(C)(C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@]3(C)[C@@]2(C)C[C@H]1[NH3+] ZINC000043380045 562648146 /nfs/dbraw/zinc/64/81/46/562648146.db2.gz CNONUDYPVLYBEP-UPQHGZKASA-N 1 0 500.724 5.044 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1C(C)(C)C ZINC000043422638 562648430 /nfs/dbraw/zinc/64/84/30/562648430.db2.gz FDPCQRPQGVTPBP-UHFFFAOYSA-N 1 0 537.809 8.077 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CC[C@@H](c2ccccc2)C1)c1ccc(F)cc1 ZINC000043531688 562649128 /nfs/dbraw/zinc/64/91/28/562649128.db2.gz FQNBHVIKCSUPHP-GJZUVCINSA-N 1 0 552.534 7.143 1 30 KKEFRO CCCCCCC[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000043562005 562649694 /nfs/dbraw/zinc/64/96/94/562649694.db2.gz PJQTYGPVOARZQL-UUWRZZSWSA-N 1 0 538.736 6.159 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043910769 562651200 /nfs/dbraw/zinc/65/12/00/562651200.db2.gz IOCJZMFBUJAASA-VMPREFPWSA-N 1 0 567.857 7.073 1 30 KKEFRO CCCCCCCCCCOCCCCCCO[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000044201849 562652574 /nfs/dbraw/zinc/65/25/74/562652574.db2.gz OFEACZZUVIJWJJ-SMCANUKXSA-N 1 0 563.800 6.576 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCC[n+]1ccccc1)OCC ZINC000044201998 562652581 /nfs/dbraw/zinc/65/25/81/562652581.db2.gz NLMZCCPXQNRTIV-HKBQPEDESA-N 1 0 520.819 7.981 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000044351153 562654491 /nfs/dbraw/zinc/65/44/91/562654491.db2.gz NKOJMDRKLJSOJR-GMAHTHKFSA-N 1 0 608.095 5.357 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C)c(Cl)c1 ZINC000044406390 562656841 /nfs/dbraw/zinc/65/68/41/562656841.db2.gz ITBPEUZGPKJPRM-UHFFFAOYSA-N 1 0 550.132 6.377 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)C=Cc3ccccc3C(F)(F)F)CC2)ccc2c1CCCC2 ZINC000045167046 562657952 /nfs/dbraw/zinc/65/79/52/562657952.db2.gz IIVOLSIABSRVBE-FYWRMAATSA-N 1 0 514.632 7.222 1 30 KKEFRO Cc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c2ccccc2n1CCO ZINC000045168545 562658125 /nfs/dbraw/zinc/65/81/25/562658125.db2.gz JXASGLUXVVKAID-UHFFFAOYSA-N 1 0 534.704 5.870 1 30 KKEFRO O=C(C=Cc1ccccc1C(F)(F)F)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045202255 562659168 /nfs/dbraw/zinc/65/91/68/562659168.db2.gz IZVREHCPLNHMRH-SDNWHVSQSA-N 1 0 509.616 7.595 1 30 KKEFRO C=CCOc1cccc2c1CCN(CC[NH+]1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2 ZINC000045302511 562660669 /nfs/dbraw/zinc/66/06/69/562660669.db2.gz YNPFNEWZSLRMCH-UHFFFAOYSA-N 1 0 530.112 5.824 1 30 KKEFRO N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604951 562665145 /nfs/dbraw/zinc/66/51/45/562665145.db2.gz JVHITIMLGAKDTF-WMIOPUIYSA-N 1 0 713.879 5.300 1 30 KKEFRO CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 ZINC000049615927 562666727 /nfs/dbraw/zinc/66/67/27/562666727.db2.gz XBWLJTOPNFHUQX-TUDOCBHASA-N 1 0 708.828 5.714 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1 ZINC000049625647 562666810 /nfs/dbraw/zinc/66/68/10/562666810.db2.gz UIIYOZWFPVPIOZ-UHFFFAOYSA-N 1 0 564.730 5.358 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(Br)cc3)[NH2+][C@H](c3ccc(Br)cc3)[C@@H]2C)n1 ZINC000049695438 562670553 /nfs/dbraw/zinc/67/05/53/562670553.db2.gz UYVNAOCUEQBMPE-DOMHNJOFSA-N 1 0 606.384 6.654 1 30 KKEFRO C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000049709121 562671191 /nfs/dbraw/zinc/67/11/91/562671191.db2.gz NSQOFVFFQAWIFP-QJIOVAHFSA-N 1 0 536.293 5.198 1 30 KKEFRO CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCN4CCOCC4)cc23)[C@@H](CC)C1 ZINC000049722526 562672125 /nfs/dbraw/zinc/67/21/25/562672125.db2.gz PXVSOVZXWNUNEM-WUFINQPMSA-N 1 0 509.779 6.587 1 30 KKEFRO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)cc3)CC2)nc1 ZINC000049722727 562672457 /nfs/dbraw/zinc/67/24/57/562672457.db2.gz SGPURSDHZADCOL-UHFFFAOYSA-N 1 0 538.577 6.505 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000049777480 562680079 /nfs/dbraw/zinc/68/00/79/562680079.db2.gz XRJCBZHUMKTIQG-BHVANESWSA-N 1 0 591.837 7.342 1 30 KKEFRO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2CCCCC2)CC1 ZINC000049792438 562684381 /nfs/dbraw/zinc/68/43/81/562684381.db2.gz ZEAJNMSPEUCLGQ-MIXAMLLLSA-N 1 0 605.699 5.457 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C=C(C3CC[NH+](C(C)(C)C)CC3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793700 562685102 /nfs/dbraw/zinc/68/51/02/562685102.db2.gz JUILYWDUKXVHHE-DKXJNTTGSA-N 1 0 626.657 8.145 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCc4ccccn4)CCCC5)CC3)cc2)cc1 ZINC000049917835 562694037 /nfs/dbraw/zinc/69/40/37/562694037.db2.gz HFEMKUXMTRSBSH-UHFFFAOYSA-N 1 0 598.791 7.468 1 30 KKEFRO CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCN/C(N)=N/O)cc23)[C@@H](CC)C1 ZINC000049917936 562694179 /nfs/dbraw/zinc/69/41/79/562694179.db2.gz ADDUKHLRYXHCHW-IZZNHLLZSA-N 1 0 525.782 6.329 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc3cccnc32)C1 ZINC000049918135 562694526 /nfs/dbraw/zinc/69/45/26/562694526.db2.gz LCLZHEAWGYJZLV-SXKZTFQGSA-N 1 0 617.643 7.152 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1 ZINC000053247005 562696954 /nfs/dbraw/zinc/69/69/54/562696954.db2.gz NIEOGXWKNYZXLD-UHFFFAOYSA-N 1 0 506.572 5.198 1 30 KKEFRO Cc1ccc(C(=O)Nc2cc(CN3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053313952 562697650 /nfs/dbraw/zinc/69/76/50/562697650.db2.gz APNDYFIEHLWGLX-UHFFFAOYSA-N 1 0 531.582 5.061 1 30 KKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058533219 562698616 /nfs/dbraw/zinc/69/86/16/562698616.db2.gz OCKRSZGNEYBESZ-PCVOWKENSA-N 1 0 516.831 7.008 1 30 KKEFRO C=C(C[NH2+]CCc1ccc(O)cc1)[C@@H]1CC[C@]2(CO)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 ZINC000058563840 562699448 /nfs/dbraw/zinc/69/94/48/562699448.db2.gz RKYYWUUXTJIDMF-CIKSYDIPSA-N 1 0 577.894 7.515 1 30 KKEFRO C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCOC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058575191 562699590 /nfs/dbraw/zinc/69/95/90/562699590.db2.gz BVLCLVPVXUSVRE-WAEOCRLMSA-N 1 0 515.823 6.213 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1 ZINC000058581092 562699764 /nfs/dbraw/zinc/69/97/64/562699764.db2.gz HPFFSZAQYZXAAC-UVMMSNCQSA-N 1 0 630.727 5.543 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@H]3CCSC3)CC2)c1 ZINC000058669432 562701487 /nfs/dbraw/zinc/70/14/87/562701487.db2.gz BWOQYUBQTJIHJV-BZKUTMRRSA-N 1 0 605.635 7.287 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNC(=O)c2sc3ccccc3c2Cl)C1 ZINC000064245783 562704656 /nfs/dbraw/zinc/70/46/56/562704656.db2.gz YFJABXWNYRHAQJ-ODFVOIPKSA-N 1 0 621.074 9.499 1 30 KKEFRO COC1CC[NH+](CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064261568 562704705 /nfs/dbraw/zinc/70/47/05/562704705.db2.gz GNEKQUCBCPJJEX-SSLSWHBASA-N 1 0 525.068 5.806 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000064416896 562705044 /nfs/dbraw/zinc/70/50/44/562705044.db2.gz BLXNLULPHFNVHO-PEGYQXGSSA-N 1 0 511.085 6.814 1 30 KKEFRO CON=C1C2[C@H](c3cccc(Cl)c3)N[C@H](c3cccc(Cl)c3)C1[C@@H](c1cccc(Cl)c1)[NH2+][C@H]2c1cccc(Cl)c1 ZINC000064528480 562707350 /nfs/dbraw/zinc/70/73/50/562707350.db2.gz KYDZWPJADASHKP-IKTFRGFKSA-N 1 0 611.400 9.006 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[NH2+]C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540307 562707714 /nfs/dbraw/zinc/70/77/14/562707714.db2.gz GWVQSXPCYOIETL-ZNOVPTAASA-N 1 0 516.457 5.153 1 30 KKEFRO CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCC[NH+](C)C)OCc1ccccc1 ZINC000064559253 562708387 /nfs/dbraw/zinc/70/83/87/562708387.db2.gz OMOOZFHRPVGVEX-SANMLTNESA-N 1 0 505.744 6.323 1 30 KKEFRO COc1ccc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc1OC ZINC000064599998 562708829 /nfs/dbraw/zinc/70/88/29/562708829.db2.gz VVOPSBQBOLRBPJ-UVTDQMKNSA-N 1 0 501.671 6.593 1 30 KKEFRO COCC[NH2+][C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1 ZINC000066098046 562710878 /nfs/dbraw/zinc/71/08/78/562710878.db2.gz PBEASVYBIYWASR-OUPRXKBMSA-N 1 0 563.558 6.726 1 30 KKEFRO 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)CNCCC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000066259519 562715287 /nfs/dbraw/zinc/71/52/87/562715287.db2.gz UKYIUSXPAWUYMR-MSUXHGRASA-N 1 0 598.869 5.990 1 30 KKEFRO COc1ccc(C(=O)/C=C/c2ccc(OCC[NH+]3CCN(c4ccnc5cc(Cl)ccc54)CC3)c(OC)c2)c(OC)c1 ZINC000071329763 562718962 /nfs/dbraw/zinc/71/89/62/562718962.db2.gz CHNJZOXGWAFGDL-ONNFQVAWSA-N 1 0 588.104 6.011 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000072183154 562732897 /nfs/dbraw/zinc/73/28/97/562732897.db2.gz ZPVYKGUSRWBHRU-QPEQYQDCSA-N 1 0 645.491 7.367 1 30 KKEFRO O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@@H]([NH2+]C2CCC(c3c[nH]c4ccccc43)CC2)C(=O)NO)CC1 ZINC000073169952 562734882 /nfs/dbraw/zinc/73/48/82/562734882.db2.gz MROSHPQAEZHUGL-PDUOMFTASA-N 1 0 554.613 5.027 1 30 KKEFRO CC(=O)Nc1cccc(C2CC[NH+](CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1 ZINC000073220148 562736214 /nfs/dbraw/zinc/73/62/14/562736214.db2.gz GTIKTNOFZPJLQE-UHFFFAOYSA-N 1 0 505.622 5.163 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccc(OCc2ccccc2)cn1 ZINC000073329841 562738112 /nfs/dbraw/zinc/73/81/12/562738112.db2.gz NUIHHPQLONPGFO-YTTGMZPUSA-N 1 0 523.806 7.908 1 30 KKEFRO COc1ccc(-c2nc3ccc(OC)cc3c3c2-c2ccc(OC)cc2/C3=N\OCC[NH+]2CCCC2)cc1 ZINC000082149659 562739697 /nfs/dbraw/zinc/73/96/97/562739697.db2.gz QNLYEDVKMGEBLW-QOSDPKFLSA-N 1 0 509.606 5.773 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(Br)cc2)CC1 ZINC000082157457 562740907 /nfs/dbraw/zinc/74/09/07/562740907.db2.gz WILHJQAUYUNIPV-HXUWFJFHSA-N 1 0 615.403 6.702 1 30 KKEFRO N#Cc1ccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597556 562743965 /nfs/dbraw/zinc/74/39/65/562743965.db2.gz DFKKUJNCEIXICW-UUWRZZSWSA-N 1 0 587.595 7.725 1 30 KKEFRO 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)OC1CC[NH+](C)CC1 ZINC000084618884 562745181 /nfs/dbraw/zinc/74/51/81/562745181.db2.gz ILTMWUNJDKYAIT-KNQAVFIVSA-N 1 0 694.603 6.629 1 30 KKEFRO CCCCCCC[C@@H](O)c1cccc(C[NH+]2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084652505 562746588 /nfs/dbraw/zinc/74/65/88/562746588.db2.gz ILAUWTIQQVQLQX-AHIJYKHOSA-N 1 0 611.654 9.077 1 30 KKEFRO CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH3+])n2)C[C@H]1C(C)C ZINC000084669950 562748129 /nfs/dbraw/zinc/74/81/29/562748129.db2.gz JCAHFVDJQHMHDN-ZEQRLZLVSA-N 1 0 681.604 7.216 1 30 KKEFRO N#Cc1ccc(-c2ccc(C3=NO[C@H](c4ccccc4-c4cncnc4)N3c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000084724594 562751174 /nfs/dbraw/zinc/75/11/74/562751174.db2.gz ZLCHYXMKVDHWGU-MGBGTMOVSA-N 1 0 553.626 5.582 1 30 KKEFRO CCCCCCC[C@H](O)c1cccc(C[NH+]2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084757689 562752459 /nfs/dbraw/zinc/75/24/59/562752459.db2.gz VSEJOQKILQUYJS-XIFFEERXSA-N 1 0 548.167 8.256 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539618 562755189 /nfs/dbraw/zinc/75/51/89/562755189.db2.gz JMBOHNIWYYCZCP-DYQJAZJGSA-N 1 0 769.598 6.500 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(CC(=O)OCc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541956 562756418 /nfs/dbraw/zinc/75/64/18/562756418.db2.gz VMUJISIYYNPJBE-RDBHFRHXSA-N 1 0 791.604 7.884 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(Cc3ccsc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541954 562756425 /nfs/dbraw/zinc/75/64/25/562756425.db2.gz HNYCTUJIKKNHPR-YCTXJJCUSA-N 1 0 739.597 8.402 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543934 562757558 /nfs/dbraw/zinc/75/75/58/562757558.db2.gz GYVLRBXEOLZDJP-IUESKSOESA-N 1 0 765.667 8.523 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cc(S(N)(=O)=O)c(F)cc4F)CC3)CC2)cc1 ZINC000095544863 562757942 /nfs/dbraw/zinc/75/79/42/562757942.db2.gz XVUZLGGQPKNWKO-UHFFFAOYSA-N 1 0 776.857 6.207 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544865 562757973 /nfs/dbraw/zinc/75/79/73/562757973.db2.gz AZQCDWRVDDHOEL-UHFFFAOYSA-N 1 0 796.381 7.420 1 30 KKEFRO COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O ZINC000095581592 562772235 /nfs/dbraw/zinc/77/22/35/562772235.db2.gz SUECNVHVOGPIML-UHFFFAOYSA-N 1 0 608.843 8.887 1 30 KKEFRO C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(C[NH+]5CCCCC5)cc4)[C@H]3[C@@H]1CC[C@@H]2O ZINC000095584199 562773163 /nfs/dbraw/zinc/77/31/63/562773163.db2.gz DVBSYBFWHRYTSH-FWUQEANESA-N 1 0 525.777 7.433 1 30 KKEFRO CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+](C(C)C)C(C)C)[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095586244 562773920 /nfs/dbraw/zinc/77/39/20/562773920.db2.gz AURRGZCPOAIJEO-VGVYAZIRSA-N 1 0 547.692 5.506 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5n[nH]cc5c4)c3)cc2C(F)(F)F)CC1 ZINC000095597986 562777339 /nfs/dbraw/zinc/77/73/39/562777339.db2.gz QZIPFXBDHNETBC-UHFFFAOYSA-N 1 0 552.988 5.030 1 30 KKEFRO CN(C/C(=N\OCCCS(C)(=O)=O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095606165 562781973 /nfs/dbraw/zinc/78/19/73/562781973.db2.gz VNPVPFKEORALML-RBUJZUCOSA-N 1 0 748.601 6.830 1 30 KKEFRO COCCNC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095607875 562783197 /nfs/dbraw/zinc/78/31/97/562783197.db2.gz UFEQANMHBHQAGY-MXJFGAHCSA-N 1 0 743.560 6.158 1 30 KKEFRO COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867176 562789856 /nfs/dbraw/zinc/78/98/56/562789856.db2.gz YTBOMPZNOCTSRG-NQZBWXRGSA-N 1 0 706.909 5.871 1 30 KKEFRO CC(C)[N@@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176253 562792243 /nfs/dbraw/zinc/79/22/43/562792243.db2.gz DMTYFFPISBLEIG-AREMUKBSSA-N 1 0 584.667 5.004 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccc(F)cc2F)cc1F ZINC000096283529 562794859 /nfs/dbraw/zinc/79/48/59/562794859.db2.gz SDRGWAXFZAAVSL-HASSKWOGSA-N 1 0 623.701 7.028 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1F ZINC000096283528 562794875 /nfs/dbraw/zinc/79/48/75/562794875.db2.gz KCUZAWRZBRTARR-XICOUIIWSA-N 1 0 632.718 6.658 1 30 KKEFRO c1ccc(C[NH+](CCOc2ccc(NC(=Nc3ccccc3)c3ccccc3)cc2)Cc2ccccc2)cc1 ZINC000096901236 562797020 /nfs/dbraw/zinc/79/70/20/562797020.db2.gz BAWCJDUPKRRSAI-UHFFFAOYSA-N 1 0 511.669 7.958 1 30 KKEFRO CCc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1Cc1c2ccccc2oc1-c1ccccc1 ZINC000096910418 562799992 /nfs/dbraw/zinc/79/99/92/562799992.db2.gz FADJRQFFLNBEDC-UHFFFAOYSA-N 1 0 500.416 6.445 1 30 KKEFRO CC(C)(C)OC(=O)N1CCC(CC[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)CC1 ZINC000096913669 562800341 /nfs/dbraw/zinc/80/03/41/562800341.db2.gz DOEBNYWKULKCSL-UHFFFAOYSA-N 1 0 712.722 5.595 1 30 KKEFRO C[C@H](c1ccc2oc3ccccc3c2c1)n1c[n+]([C@H](C(=O)c2ccccc2)c2ccccc2)c2ccccc21 ZINC000096915743 562801098 /nfs/dbraw/zinc/80/10/98/562801098.db2.gz RLOMZCVSIJVASK-ZWVRTZEQSA-N 1 0 507.613 7.910 1 30 KKEFRO O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1ccn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 ZINC000096915782 562801105 /nfs/dbraw/zinc/80/11/05/562801105.db2.gz OIMZETADMNVFSE-PXLJZGITSA-N 1 0 519.624 7.785 1 30 KKEFRO O=C(Cn1c[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc2ccccc2c1 ZINC000096915848 562801106 /nfs/dbraw/zinc/80/11/06/562801106.db2.gz VDEZGCIJDZHIER-LHEWISCISA-N 1 0 543.646 8.502 1 30 KKEFRO C[C@@H](c1ccc2oc3ccccc3c2c1)n1c[n+]([C@@H](C(=O)c2ccccc2)c2ccccc2)c2ccccc21 ZINC000096915745 562801113 /nfs/dbraw/zinc/80/11/13/562801113.db2.gz RLOMZCVSIJVASK-YUYWZBKDSA-N 1 0 507.613 7.910 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)N(C[C@@H](C)/C(Nc1ccccc1)=[NH+]\c1ccccc1)c1ccccc1 ZINC000096922498 562801849 /nfs/dbraw/zinc/80/18/49/562801849.db2.gz PXFSPOUKXPESKD-PGUFJCEWSA-N 1 0 595.916 11.760 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5ccccn5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928296 562802864 /nfs/dbraw/zinc/80/28/64/562802864.db2.gz BFPSUMVLICHEMB-UHFFFAOYSA-N 1 0 644.179 6.991 1 30 KKEFRO Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/C[NH+](C)C)c1 ZINC000096928291 562802883 /nfs/dbraw/zinc/80/28/83/562802883.db2.gz TWMZKGXRZWPZRK-OXDGOREKSA-N 1 0 579.104 6.859 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931346 562803266 /nfs/dbraw/zinc/80/32/66/562803266.db2.gz QDCWPWKUIUQGQM-KAYWLYCHSA-N 1 0 504.583 5.442 1 30 KKEFRO C[N@@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934425 562803908 /nfs/dbraw/zinc/80/39/08/562803908.db2.gz ORCFWWGMTJADTB-RSMNMKJWSA-N 1 0 545.727 6.224 1 30 KKEFRO CCCCCCCCCCn1c2ccccc2c(=O)cc1-c1cc[n+](CCCCCCCCCC)cc1 ZINC000096934980 562803952 /nfs/dbraw/zinc/80/39/52/562803952.db2.gz BAAASWMKZNWREI-UHFFFAOYSA-N 1 0 503.795 9.237 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3ccccc3)cn2)CC1 ZINC000100057631 562806497 /nfs/dbraw/zinc/80/64/97/562806497.db2.gz CQWINCPKIGLAQW-UHFFFAOYSA-N 1 0 597.789 5.695 1 30 KKEFRO CCCCCCCCCC[NH+](CCCCCCCCCC)C[C@H](O)c1ccc(Cl)c2ccccc21 ZINC000100691333 562807239 /nfs/dbraw/zinc/80/72/39/562807239.db2.gz MONBEXKBJMPBSL-YTTGMZPUSA-N 1 0 502.227 10.110 1 30 KKEFRO COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)C(NC(=O)c3cc4ccccc4[nH]3)C2=O)C(C)C)cc1 ZINC000100762867 562807701 /nfs/dbraw/zinc/80/77/01/562807701.db2.gz APKJIFNMMSYTOS-UMSFTDKQSA-N 1 0 621.738 5.601 1 30 KKEFRO CN/C(=[NH+]/C)SCc1c(Br)c(Br)c(Br)c(Br)c1Br ZINC000103176222 562815064 /nfs/dbraw/zinc/81/50/64/562815064.db2.gz CYXGLHSTTBTFRT-UHFFFAOYSA-N 1 0 588.783 5.938 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000103228681 562818005 /nfs/dbraw/zinc/81/80/05/562818005.db2.gz UIOHRCJWDPZMDB-FADJLKOXSA-N 1 0 576.694 6.395 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280099 562823436 /nfs/dbraw/zinc/82/34/36/562823436.db2.gz QKVMDNANTZQTDO-UVNLRGGCSA-N 1 0 500.721 5.213 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280116 562823451 /nfs/dbraw/zinc/82/34/51/562823451.db2.gz ZJJAAVQLTPMBHT-RSGSHXSCSA-N 1 0 520.711 5.223 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000103293902 562824355 /nfs/dbraw/zinc/82/43/55/562824355.db2.gz QKVMDNANTZQTDO-BKCLZSIZSA-N 1 0 500.721 5.213 1 30 KKEFRO O[C@@H](C[NH2+][C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115425985 562828868 /nfs/dbraw/zinc/82/88/68/562828868.db2.gz JNNFZUXNUZEADM-IRLDBZIGSA-N 1 0 520.876 6.282 1 30 KKEFRO Cc1cccc(-c2cc(COc3ccc([C@]4([NH3+])CCN([C@H](CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)c1 ZINC000137522962 562831475 /nfs/dbraw/zinc/83/14/75/562831475.db2.gz LWOJAVSLHARKKH-LXANVCGNSA-N 1 0 552.675 5.096 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2C#N)n1 ZINC000138498624 562831997 /nfs/dbraw/zinc/83/19/97/562831997.db2.gz VLVQXMAJACCRJS-UHFFFAOYSA-N 1 0 560.964 5.389 1 30 KKEFRO Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CCN(C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847368 /nfs/dbraw/zinc/84/73/68/562847368.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 1 0 705.859 5.461 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150611890 562848515 /nfs/dbraw/zinc/84/85/15/562848515.db2.gz URRSSYRSFVEQPP-SVBXLRLBSA-N 1 0 637.773 6.517 1 30 KKEFRO C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000165974135 562850351 /nfs/dbraw/zinc/85/03/51/562850351.db2.gz ASGWHETWQGYRFP-KPNMDXRMSA-N 1 0 607.654 9.701 1 30 KKEFRO C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@H](c1cccc3ccccc31)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311556 562855171 /nfs/dbraw/zinc/85/51/71/562855171.db2.gz KTHVQFJATFNEQU-SKVNICRRSA-N 1 0 665.793 7.936 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@H](C[C@@H](O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169316534 562855827 /nfs/dbraw/zinc/85/58/27/562855827.db2.gz WYYLASXIFHLJPX-AJMNBVDBSA-N 1 0 770.639 7.418 1 30 KKEFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]CCCCCCCCC[NH+]2CCC(OC(=O)Nc3ccccc3-c3cc(C#N)ccc3[O-])CC2)ccc1O ZINC000169321644 562856726 /nfs/dbraw/zinc/85/67/26/562856726.db2.gz DCLLCRKTECSOJS-BHVANESWSA-N 1 0 707.894 6.075 1 30 KKEFRO Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000169330008 562858595 /nfs/dbraw/zinc/85/85/95/562858595.db2.gz WBCMQHJYTWOLHI-XUZZJYLKSA-N 1 0 525.024 5.726 1 30 KKEFRO CCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331382 562858948 /nfs/dbraw/zinc/85/89/48/562858948.db2.gz DPCIQJNILVCUIU-UHFFFAOYSA-N 1 0 502.747 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331386 562858965 /nfs/dbraw/zinc/85/89/65/562858965.db2.gz LKHNXMQMJOJRAF-UHFFFAOYSA-N 1 0 530.801 8.279 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C)sc21 ZINC000169336027 562859786 /nfs/dbraw/zinc/85/97/86/562859786.db2.gz WZRRVBLLTUNPBS-MUUNZHRXSA-N 1 0 522.626 9.946 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)c(OC)cc21 ZINC000169337003 562859921 /nfs/dbraw/zinc/85/99/21/562859921.db2.gz YFFHCKPTWYZGNI-YTTGMZPUSA-N 1 0 593.079 10.752 1 30 KKEFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc21 ZINC000169337874 562860172 /nfs/dbraw/zinc/86/01/72/562860172.db2.gz FQAFOXMSJRXOFG-MGPUTAFESA-N 1 0 509.412 7.615 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccncc2c2cc(Br)ccc21 ZINC000169338045 562860190 /nfs/dbraw/zinc/86/01/90/562860190.db2.gz WWPODPOCIWMIHH-LJAQVGFWSA-N 1 0 513.564 8.427 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccc(Cl)cc21 ZINC000169338645 562860316 /nfs/dbraw/zinc/86/03/16/562860316.db2.gz FLKBAWGNPQVVNF-XIFFEERXSA-N 1 0 583.257 9.629 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339021 562860353 /nfs/dbraw/zinc/86/03/53/562860353.db2.gz ATCYEFTYHOEPLL-PMERELPUSA-N 1 0 536.122 9.941 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339320 562860371 /nfs/dbraw/zinc/86/03/71/562860371.db2.gz QPSLOQHVRJHCEX-PMERELPUSA-N 1 0 627.573 9.893 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(C(F)(F)F)ccc21 ZINC000169339314 562860384 /nfs/dbraw/zinc/86/03/84/562860384.db2.gz XYLBKFRIUPMMOM-SSEXGKCCSA-N 1 0 501.677 9.288 1 30 KKEFRO NC(=NNC1=CC(=Nc2ccc(Cl)cc2)C(Nc2ccc(Cl)cc2)=NC1=O)SCc1ccccc1 ZINC000169341106 562860711 /nfs/dbraw/zinc/86/07/11/562860711.db2.gz PSMNUDQKRKBXEN-JDCMOKTRSA-N 1 0 523.449 5.944 1 30 KKEFRO CC(C)(C)C[NH+]1CCC2(CN(c3ccccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c3c2c(C#N)ccc3O)CC1 ZINC000169348360 562862161 /nfs/dbraw/zinc/86/21/61/562862161.db2.gz SKOUPONJSODHEG-UHFFFAOYSA-N 1 0 593.650 7.338 1 30 KKEFRO 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 562863926 /nfs/dbraw/zinc/86/39/26/562863926.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 1 0 600.807 7.066 1 30 KKEFRO 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 ZINC000169357582 562863935 /nfs/dbraw/zinc/86/39/35/562863935.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 1 0 600.807 7.066 1 30 KKEFRO C=CC[NH+]=C1N[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 ZINC000169704480 562869007 /nfs/dbraw/zinc/86/90/07/562869007.db2.gz KUIPQLBPKMOPTI-NRFANRHFSA-N 1 0 511.466 5.860 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169704547 562869047 /nfs/dbraw/zinc/86/90/47/562869047.db2.gz XDQBEJXGBXNYHE-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO CC(C)(C)OC(=O)N1CCC(/N=C/[C@@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cncc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704613 562869097 /nfs/dbraw/zinc/86/90/97/562869097.db2.gz XUJGARPHVNNEMZ-GXUOVRHKSA-N 1 0 586.619 5.284 1 30 KKEFRO COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)C3C(=NO)C2[C@H](c2cccc(OC)c2)[NH2+][C@@H]3c2cccc(OC)c2)c1 ZINC000195320807 562871674 /nfs/dbraw/zinc/87/16/74/562871674.db2.gz LHYZDRPIWZWMSK-LLSWJAHXSA-N 1 0 579.697 6.255 1 30 KKEFRO CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO ZINC000198682939 562872829 /nfs/dbraw/zinc/87/28/29/562872829.db2.gz APUVMPYXYOEPCI-IPKWWJLYSA-N 1 0 599.801 5.204 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1F ZINC000205454531 562875453 /nfs/dbraw/zinc/87/54/53/562875453.db2.gz KJBUMKGIPZIFKB-HASSKWOGSA-N 1 0 623.701 7.028 1 30 KKEFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(C#N)cc2)ccc1O ZINC000207786909 562876798 /nfs/dbraw/zinc/87/67/98/562876798.db2.gz UDAWXAGRJVTXEE-UHFFFAOYSA-N 1 0 535.069 6.143 1 30 KKEFRO N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc2n1Cc1cn[nH]c1 ZINC000221794957 562879276 /nfs/dbraw/zinc/87/92/76/562879276.db2.gz ZHYZCBJKPUJNCX-UHFFFAOYSA-N 1 0 550.614 5.470 1 30 KKEFRO N#Cc1cc2c(ccc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)c2Cl)[nH]1 ZINC000221788622 562879309 /nfs/dbraw/zinc/87/93/09/562879309.db2.gz QOCGVCJRGIQEBR-UHFFFAOYSA-N 1 0 504.969 5.879 1 30 KKEFRO CCCCCCCCCCCCCOC(=O)CCC(=O)N1CCN(CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299831235 562885476 /nfs/dbraw/zinc/88/54/76/562885476.db2.gz YELQBYCGDAHKBU-UHFFFAOYSA-N 1 0 728.350 8.722 1 30 KKEFRO 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 ZINC000299851988 562890846 /nfs/dbraw/zinc/89/08/46/562890846.db2.gz LTCQBXRNBPTTIK-LLIPFKPKSA-N 1 0 586.136 5.443 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1 ZINC000299852222 562890892 /nfs/dbraw/zinc/89/08/92/562890892.db2.gz PBKLDPNZXURLIL-UHFFFAOYSA-N 1 0 604.681 5.106 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCCC[NH+]3CCCC3)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 ZINC000299858780 562892545 /nfs/dbraw/zinc/89/25/45/562892545.db2.gz GYFUGRMTQMACSQ-SSVRXCMJSA-N 1 0 565.883 8.242 1 30 KKEFRO CCn1c(C=c2sc(=C3Sc4ccc5ccccc5c4N3C)c(=O)n2CC)[o+]c2c1ccc1ccccc21 ZINC000377397179 562895882 /nfs/dbraw/zinc/89/58/82/562895882.db2.gz YWJPBWKNLGTSJI-UYVZHFKZSA-N 1 0 536.702 6.539 1 30 KKEFRO CCCCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCNC(N)=[NH2+])C(CCCCC)=NC(=N1)N32 ZINC000377819826 562896105 /nfs/dbraw/zinc/89/61/05/562896105.db2.gz PCOULOMMFNDLIU-PKTZIBPZSA-N 1 0 514.759 5.815 1 30 KKEFRO C/C(=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1 ZINC000473083000 562896747 /nfs/dbraw/zinc/89/67/47/562896747.db2.gz AMCZEBWTXNDLAJ-MKFQNBQCSA-N 1 0 524.434 5.201 1 30 KKEFRO Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5c(F)cccc5[C@H](CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084226 562896890 /nfs/dbraw/zinc/89/68/90/562896890.db2.gz QZKUUTWEUPOQOZ-PGRDOPGGSA-N 1 0 567.465 6.270 1 30 KKEFRO C/C(=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1 ZINC000473086983 562897118 /nfs/dbraw/zinc/89/71/18/562897118.db2.gz JHELQKNAOZSOSK-APHAHKARSA-N 1 0 510.407 5.158 1 30 KKEFRO CCCCCCCCCCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000473115868 562899091 /nfs/dbraw/zinc/89/90/91/562899091.db2.gz UYHGMEGKSIIOJK-UHFFFAOYSA-N 1 0 560.799 9.120 1 30 KKEFRO CC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)N[C@@H](O)CCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)=C(C)C1=O ZINC000473150189 562901530 /nfs/dbraw/zinc/90/15/30/562901530.db2.gz LEAMHOWDRWFUDD-QGRQJHSQSA-N 1 0 624.222 5.712 1 30 KKEFRO CC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)N[C@H](O)CCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)=C(C)C1=O ZINC000473150183 562901556 /nfs/dbraw/zinc/90/15/56/562901556.db2.gz LEAMHOWDRWFUDD-BIMVPBQRSA-N 1 0 624.222 5.712 1 30 KKEFRO C#CCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000473169279 562903128 /nfs/dbraw/zinc/90/31/28/562903128.db2.gz MXQUFOIOSKVEHA-UHFFFAOYSA-N 1 0 504.638 5.707 1 30 KKEFRO COc1cc2c(cc(C#N)n2Cc2cn[nH]c2)cc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653731281 562909524 /nfs/dbraw/zinc/90/95/24/562909524.db2.gz WJGYXDBHCDMYQC-UHFFFAOYSA-N 1 0 580.640 5.479 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)OCC)cc2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653762795 562911433 /nfs/dbraw/zinc/91/14/33/562911433.db2.gz MRUWUFGPDHTBHG-HYPZGNBFSA-N 1 0 593.809 5.711 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653773237 562911819 /nfs/dbraw/zinc/91/18/19/562911819.db2.gz GXWARQIPVDSJKJ-VBQVRTRESA-N 1 0 571.806 6.688 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790418 562912580 /nfs/dbraw/zinc/91/25/80/562912580.db2.gz GHJICTINIALBRI-ZPGRZCPFSA-N 1 0 555.702 5.657 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3ccccc32)cc1 ZINC000653791902 562912718 /nfs/dbraw/zinc/91/27/18/562912718.db2.gz LCFCIUGGTMGRLF-MPQUPPDSSA-N 1 0 571.701 5.357 1 30 KKEFRO Cc1n(CC(=O)c2ccccc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653793820 562912831 /nfs/dbraw/zinc/91/28/31/562912831.db2.gz CTUUDMGFJICPGG-MPQUPPDSSA-N 1 0 555.702 5.657 1 30 KKEFRO COc1ccc(C(=O)Cn2c(C)[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3ccccc32)cc1 ZINC000653793829 562912851 /nfs/dbraw/zinc/91/28/51/562912851.db2.gz FBTCETSDHLRVOS-AARKOHAPSA-N 1 0 585.728 5.665 1 30 KKEFRO CC[C@@H](C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653843490 562915019 /nfs/dbraw/zinc/91/50/19/562915019.db2.gz HFUGDOWUPDGCJI-DMJMRQRGSA-N 1 0 621.742 5.673 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)C[C@@]34CC[C@H](CCO)C4)s2)s1 ZINC000085592308 565146875 /nfs/dbraw/zinc/14/68/75/565146875.db2.gz IISXBYSMSJSUAK-LXKIZDSRSA-N 1 0 676.949 6.469 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@@H](Cc4cccc(O)c4)NC(=[NH2+])NC)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592333 565147021 /nfs/dbraw/zinc/14/70/21/565147021.db2.gz OQZFFQJFWAAPCR-ZOROSQJXSA-N 1 0 605.829 5.625 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2[C@@H](COC)[C@H](CCNC(N)=[NH2+])C=C3CC[C@@H](C)C[C@H]32)c1)CCO ZINC000085624981 565158214 /nfs/dbraw/zinc/15/82/14/565158214.db2.gz ZHJLJXNCUAQSOH-XHZSOUECSA-N 1 0 623.879 6.182 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H]2[C@H](COC)[C@@H](CCNC(N)=[NH2+])C=C3[C@@H]2C[C@@H](C)C[C@@H]3c2cccc(O)c2)c1 ZINC000085624966 565158315 /nfs/dbraw/zinc/15/83/15/565158315.db2.gz HXVJUYMJJRGJFN-CUIUAGKKSA-N 1 0 671.923 7.673 1 30 biogenic,in-vitro KKEFRO CC(=O)O[C@H](CCc1cc(CN2C[C@@H](CCNC(N)=[NH2+])CC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCC1CCCCC1 ZINC000085627499 565160741 /nfs/dbraw/zinc/16/07/41/565160741.db2.gz RDHXWWLOWUQBJY-JGICCPCNSA-N 1 0 642.882 5.482 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CC[C@@H]4CC[C@H]5C[C@@H]4[C@@]32c2cc(O)c(O)cc25)ccc1O ZINC000150348231 565201994 /nfs/dbraw/zinc/20/19/94/565201994.db2.gz NAEVSSKXVKTMJQ-WOWFCGBNSA-N 1 0 647.812 5.931 1 30 biogenic,in-vitro KKEFRO [NH3+]CCCc1cccc2c1C(=O)O[C@@]21[C@@H](CCC2CCCC2)[C@@]23C=C[C@@H]4C#CC[C@H](C[C@@H]5CCC[C@@H]6C=CC=C[C@H]65)CC=C(OC2=O)[C@]31C4 ZINC000150359673 565204054 /nfs/dbraw/zinc/20/40/54/565204054.db2.gz DLSFLPSPGXVQHF-GZUMZQFPSA-N 1 0 657.895 8.495 1 30 biogenic,in-vitro KKEFRO Cc1ccc2c(c1)[C@@H]1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000003180278 717095564 /nfs/dbraw/zinc/09/55/64/717095564.db2.gz AZYVKUFRFDZGKF-GANLXNMKSA-N 1 0 512.432 6.287 1 30 KKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823479 717115699 /nfs/dbraw/zinc/11/56/99/717115699.db2.gz QVGBTFSFWBDYCG-OZBWNOHYSA-N 1 0 522.463 5.333 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000038158720 717125647 /nfs/dbraw/zinc/12/56/47/717125647.db2.gz QNWNXTPVUIEJEZ-XCANRZSSSA-N 1 0 557.799 7.492 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000038158726 717125695 /nfs/dbraw/zinc/12/56/95/717125695.db2.gz QNWNXTPVUIEJEZ-SGVLXNTKSA-N 1 0 557.799 7.492 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OC3CCCCC3)c2)c1 ZINC000085596195 291887436 /nfs/dbraw/zinc/88/74/36/291887436.db2.gz LBYPMBCHFVSRJM-NDEPHWFRSA-N 1 0 551.772 6.599 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC4CCCCC4)CC3)s2)s1 ZINC000085592326 291898024 /nfs/dbraw/zinc/89/80/24/291898024.db2.gz MHWMFRAXNKTXKB-MFEDXAQBSA-N 1 0 646.923 7.393 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@H](Cc4cccc(O)c4)NC(=[NH2+])NC4CCCCC4)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592330 291898622 /nfs/dbraw/zinc/89/86/22/291898622.db2.gz KYQCBAFAIOINPS-DKQOGILZSA-N 1 0 673.948 7.328 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)C[C@@]34C[C@H](CCCCC)[C@@H]([C@H](O)CO)C4)s2)s1 ZINC000085592305 291899763 /nfs/dbraw/zinc/89/97/63/291899763.db2.gz QQCQHOUBBFIOIP-IUCFFADJSA-N 1 0 763.083 7.246 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC4CCCCC4)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592294 291899770 /nfs/dbraw/zinc/89/97/70/291899770.db2.gz RRVQJLCIDIPMND-CSCXTBNPSA-N 1 0 761.067 7.143 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])[C@H]1C=C[C@H](OC)[C@@H]3[C@@H]1C=C1CC[C@H](C)C[C@H]1[C@H]23)CO ZINC000085624853 291918224 /nfs/dbraw/zinc/91/82/24/291918224.db2.gz BHTYYGBTUGEAAO-ZRFYBFIHSA-N 1 0 669.907 6.225 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])[C@H]1CC[NH+]=C(N)N1)c1ccc2ccccc2c1 ZINC000085510226 291926601 /nfs/dbraw/zinc/92/66/01/291926601.db2.gz ZCYKJGXDZWNICQ-SMUYUQQTSA-N 1 0 542.748 6.736 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(O[C@H]2CCC[C@@H](CO)[C@@H]2CCNC(N)=[NH2+])c1)O3 ZINC000085568521 291934570 /nfs/dbraw/zinc/93/45/70/291934570.db2.gz BJCXBXWCQGDNMM-YSHVPLIWSA-N 1 0 729.959 7.049 1 30 biogenic,in-vitro KKEFRO CNC1=Nc2cc(cc3c2OC#CC[C@H]2C[C@](C[NH2+]C)(C[C@@H]2CCOC)O3)CCC=CC(=O)[C@@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CC=C=N1 ZINC000150347481 291955434 /nfs/dbraw/zinc/95/54/34/291955434.db2.gz CCRCBXIPBARCOD-KRVYQWRPSA-N 1 0 708.900 5.983 1 30 biogenic,in-vitro KKEFRO C[C@H](C=O)CCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])c1ccc2ccccc2c1 ZINC000085510207 291985141 /nfs/dbraw/zinc/98/51/41/291985141.db2.gz VWZPPSHRVWNNOX-FCITYNOASA-N 1 0 544.720 5.758 1 30 biogenic,in-vitro KKEFRO [NH3+]CCCc1cccc2c1C(=O)O[C@@]21[C@@H](CCC2CCCCC2)[C@@]23C=C[C@@H]4C#CC[C@H]([C@]56C=CC=C[C@H]5CCC6)CC=C(OC2=O)[C@]31C4 ZINC000150359662 291991059 /nfs/dbraw/zinc/99/10/59/291991059.db2.gz JHPCOEZPVFAFKX-FVCRTTQCSA-N 1 0 643.868 8.249 1 30 biogenic,in-vitro KKEFRO CC(C)[NH+]1CCC(NC(=O)c2c(C#N)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000003816190 561682949 /nfs/dbraw/zinc/68/29/49/561682949.db2.gz YNGBTQWWOMFMNU-UHFFFAOYSA-N 1 0 508.047 5.534 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](C3CCCC3)CC2)c1 ZINC000003933470 561688090 /nfs/dbraw/zinc/68/80/90/561688090.db2.gz IFVDAKOERJNKCP-UHFFFAOYSA-N 1 0 573.568 7.263 1 30 KKEFRO O=C1N/C(=N\C2CCCCC2)C2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 ZINC000005941808 561700517 /nfs/dbraw/zinc/70/05/17/561700517.db2.gz FWXGGHKHBXFTDI-UHFFFAOYSA-N 1 0 534.676 5.601 1 30 KKEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 ZINC000013474990 561714621 /nfs/dbraw/zinc/71/46/21/561714621.db2.gz YZDKZEBRKKYLLA-QCWLDUFUSA-N 1 0 527.507 5.218 1 30 KKEFRO N#Cc1c(N)nc(-c2ccccc2O)cc1-c1ccc(N2CCCCC2)c(NC(=O)CC[NH+]2CCCCC2)c1 ZINC000013488201 561715530 /nfs/dbraw/zinc/71/55/30/561715530.db2.gz CRTODDYLILELKZ-UHFFFAOYSA-N 1 0 524.669 5.380 1 30 KKEFRO CN(C(Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)=[NH+]C1CCCCC1)C1CCCCC1 ZINC000013581480 561720047 /nfs/dbraw/zinc/72/00/47/561720047.db2.gz NUZLZQHKXQREHT-UHFFFAOYSA-N 1 0 529.556 7.140 1 30 KKEFRO CCCN(CCC)C(Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)=[NH+]C1CCCCC1 ZINC000013581483 561720116 /nfs/dbraw/zinc/72/01/16/561720116.db2.gz JVEDQEAAHLSYLV-UHFFFAOYSA-N 1 0 517.545 6.998 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H]3c4ccccc4CSc4ccccc43)CC2)n1 ZINC000013650754 561722923 /nfs/dbraw/zinc/72/29/23/561722923.db2.gz JBSZZINACLWGQJ-VWLOTQADSA-N 1 0 513.715 5.064 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C ZINC000013759616 561727533 /nfs/dbraw/zinc/72/75/33/561727533.db2.gz CJLPRNJUYPOWJT-UHFFFAOYSA-N 1 0 518.709 5.704 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CCC[C@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825000 561732814 /nfs/dbraw/zinc/73/28/14/561732814.db2.gz JLAHLEGHRDGTIA-XMMPIXPASA-N 1 0 532.631 6.557 1 30 KKEFRO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CC[NH+](CCc3cccs3)CC2)cc1 ZINC000013972868 561735877 /nfs/dbraw/zinc/73/58/77/561735877.db2.gz CTILZUUSPONXEP-IKPAITLHSA-N 1 0 509.119 5.822 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCC[n+]2ccccc2)O1 ZINC000014089810 561736335 /nfs/dbraw/zinc/73/63/35/561736335.db2.gz CDJQELCLCIEKFR-AJQTZOPKSA-N 1 0 504.820 8.554 1 30 KKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090068 561736447 /nfs/dbraw/zinc/73/64/47/561736447.db2.gz BXILGNWOCKHQPL-PXJZQJOASA-N 1 0 503.748 6.975 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191788 561737539 /nfs/dbraw/zinc/73/75/39/561737539.db2.gz BWOQYUBQTJIHJV-NDKRRWIDSA-N 1 0 605.635 7.287 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243626 561738396 /nfs/dbraw/zinc/73/83/96/561738396.db2.gz ZPSLXVZLSDKJSD-XZWHSSHBSA-O 1 0 592.798 6.038 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OC ZINC000014263525 561738761 /nfs/dbraw/zinc/73/87/61/561738761.db2.gz KORGKYFIBBYIQJ-UHFFFAOYSA-N 1 0 511.727 6.789 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4csc(C[NH+]5CCC(O)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000014945321 561743013 /nfs/dbraw/zinc/74/30/13/561743013.db2.gz CFDHHRZNUQOKIH-UHFFFAOYSA-N 1 0 539.488 6.851 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1 ZINC000014947392 561744660 /nfs/dbraw/zinc/74/46/60/561744660.db2.gz WNFYHXIHRPVKKQ-XSVYLIDLSA-N 1 0 578.709 7.636 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947434 561744691 /nfs/dbraw/zinc/74/46/91/561744691.db2.gz QRKHDRGNICJNHM-UHFFFAOYSA-N 1 0 544.692 7.296 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947404 561744764 /nfs/dbraw/zinc/74/47/64/561744764.db2.gz VPPSWJWBTQDKEJ-OVVQPSECSA-N 1 0 632.754 6.551 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947436 561744809 /nfs/dbraw/zinc/74/48/09/561744809.db2.gz CWUHTFLRVKGIBR-UHFFFAOYSA-N 1 0 558.719 7.686 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000014947451 561744870 /nfs/dbraw/zinc/74/48/70/561744870.db2.gz BYFZVGVLIHTPKE-UHFFFAOYSA-N 1 0 558.719 7.685 1 30 KKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(Cl)cc3)c2)C[C@H]1C ZINC000022928132 561760273 /nfs/dbraw/zinc/76/02/73/561760273.db2.gz AISNYCOSKPRJCJ-UETOGOEVSA-N 1 0 504.074 5.992 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cc(C[NH+]5CCCCC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026159552 561768500 /nfs/dbraw/zinc/76/85/00/561768500.db2.gz SORCSPUSISCESW-UHFFFAOYSA-N 1 0 523.489 7.880 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275979 561778219 /nfs/dbraw/zinc/77/82/19/561778219.db2.gz KFPYSCPYPALCDC-PSXMRANNSA-N 1 0 626.823 7.384 1 30 KKEFRO CC(C)[NH+](CC[C@@](C#N)(CC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1Cl)C(C)C ZINC000026277931 561778603 /nfs/dbraw/zinc/77/86/03/561778603.db2.gz MJADCWLZALRYSM-PMERELPUSA-N 1 0 500.171 7.494 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OCCC)CC2)CC1 ZINC000026375862 561781866 /nfs/dbraw/zinc/78/18/66/561781866.db2.gz FNAJWFJEAUHFJC-UHFFFAOYSA-N 1 0 526.699 5.264 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393016 561786157 /nfs/dbraw/zinc/78/61/57/561786157.db2.gz CWMJXUYOMKBSDT-NSVMSHEGSA-N 1 0 657.470 6.770 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396535 561787146 /nfs/dbraw/zinc/78/71/46/561787146.db2.gz HCGLONGKSUMFIX-GUWOGTAGSA-N 1 0 683.521 6.620 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)NC[C@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398384 561787646 /nfs/dbraw/zinc/78/76/46/561787646.db2.gz FXBKCVLPAPTQEU-IAIUHQGZSA-N 1 0 727.574 6.637 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cc(C#N)ccc21 ZINC000026660298 561810196 /nfs/dbraw/zinc/81/01/96/561810196.db2.gz USEIMPUKCVOCDC-KPRDSAADSA-N 1 0 632.657 7.881 1 30 KKEFRO Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817081 561820339 /nfs/dbraw/zinc/82/03/39/561820339.db2.gz KQTJSYVENWVUJJ-KKLWWLSJSA-N 1 0 543.715 5.933 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000026831119 561822952 /nfs/dbraw/zinc/82/29/52/561822952.db2.gz ZEZTUVDVWYRRGY-UMSFTDKQSA-N 1 0 581.717 6.582 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(c2ccccc2)[C@@H]2c3ccccc3C(=O)N2CC)CC1 ZINC000026840712 561825675 /nfs/dbraw/zinc/82/56/75/561825675.db2.gz YWKWFKXQGRARAD-MSEJLTFDSA-N 1 0 610.755 6.749 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084125 561835889 /nfs/dbraw/zinc/83/58/89/561835889.db2.gz XVEKKCWHXJKEBY-WXYQASCMSA-N 1 0 532.943 7.518 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/C1CCN(Cc3ccccc3)CC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089047 561836913 /nfs/dbraw/zinc/83/69/13/561836913.db2.gz GECULTCENNINHU-MPLLLAGDSA-N 1 0 580.050 7.095 1 30 KKEFRO CC[NH+](CC)CCCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027096724 561838118 /nfs/dbraw/zinc/83/81/18/561838118.db2.gz KOMMHJQWWJLEMM-LWUOUJJJSA-N 1 0 518.916 7.129 1 30 KKEFRO CC[NH+](CC)CC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027097457 561838226 /nfs/dbraw/zinc/83/82/26/561838226.db2.gz XEUYFZSOMOPRFN-DZFJRQEYSA-N 1 0 506.861 6.060 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027180654 561841744 /nfs/dbraw/zinc/84/17/44/561841744.db2.gz IOWSGHOCXOCOON-UMSFTDKQSA-N 1 0 619.784 6.396 1 30 KKEFRO CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)C[N+](CC)(CC)CC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C ZINC000027200305 561845115 /nfs/dbraw/zinc/84/51/15/561845115.db2.gz KUWFJMGNVFXOKP-CZNDPXEESA-O 1 0 615.905 5.814 1 30 KKEFRO C=C(C[C@H](O)[C@H](CC1CCCCC1)[NH2+]C[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000027209450 561846823 /nfs/dbraw/zinc/84/68/23/561846823.db2.gz OPWQZMHPNHTPHV-OJQOTFAISA-N 1 0 601.873 5.518 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027322834 561853005 /nfs/dbraw/zinc/85/30/05/561853005.db2.gz YNSNLSWXVAZPET-UHFFFAOYSA-N 1 0 653.730 6.247 1 30 KKEFRO CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027328942 561854409 /nfs/dbraw/zinc/85/44/09/561854409.db2.gz AEDNDIPRPKKLJV-UHFFFAOYSA-N 1 0 611.649 5.221 1 30 KKEFRO Cn1cncc1[C@@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Cl)c1 ZINC000027329857 561854534 /nfs/dbraw/zinc/85/45/34/561854534.db2.gz BLEVYVOQEISZIT-VWLOTQADSA-N 1 0 538.822 5.796 1 30 KKEFRO Cn1cncc1[C@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Cl)c1 ZINC000027329861 561854562 /nfs/dbraw/zinc/85/45/62/561854562.db2.gz BLEVYVOQEISZIT-RUZDIDTESA-N 1 0 538.822 5.796 1 30 KKEFRO C=CCn1ncc2c1nc(N1CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC1)nc2NCCC ZINC000027331305 561855052 /nfs/dbraw/zinc/85/50/52/561855052.db2.gz JFSIOZQPRKDSPE-GDLZYMKVSA-N 1 0 551.739 5.332 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccccc2Cl)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027407096 561855627 /nfs/dbraw/zinc/85/56/27/561855627.db2.gz XUIQYWOAESGYMK-UHFFFAOYSA-N 1 0 610.114 5.596 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C ZINC000027408265 561856070 /nfs/dbraw/zinc/85/60/70/561856070.db2.gz WSZOQRFRJXPNEG-UHFFFAOYSA-N 1 0 569.757 6.203 1 30 KKEFRO COC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1C ZINC000027518004 561861714 /nfs/dbraw/zinc/86/17/14/561861714.db2.gz RSBHWBYOKNKDRT-HKBQPEDESA-N 1 0 581.742 5.093 1 30 KKEFRO CN(C[C@@H](c1ccc(F)c(Cl)c1)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027518544 561862431 /nfs/dbraw/zinc/86/24/31/561862431.db2.gz XISNOFDWXKRFRH-SANMLTNESA-N 1 0 608.042 7.209 1 30 KKEFRO Cc1ncnc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OCC3CC3)c3ccc(Br)cc3)CC2)CC1 ZINC000027518832 561862628 /nfs/dbraw/zinc/86/26/28/561862628.db2.gz NGAOJNZRRJWLEC-KGGMANCPSA-N 1 0 568.560 5.394 1 30 KKEFRO CCO/N=C(/c1ccc(C(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027519599 561863149 /nfs/dbraw/zinc/86/31/49/561863149.db2.gz XTHDDZXLYYZMNX-MKFPQRGTSA-N 1 0 546.634 5.103 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(OC)nc3C)CC2)CC1 ZINC000027519860 561863273 /nfs/dbraw/zinc/86/32/73/561863273.db2.gz PUXUJRVJBWERSP-MKCFTUBBSA-N 1 0 572.548 5.012 1 30 KKEFRO CCCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000027522040 561864328 /nfs/dbraw/zinc/86/43/28/561864328.db2.gz LCYVMIYCEGOZNC-FSRJSHLRSA-N 1 0 556.549 5.394 1 30 KKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(I)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000027525007 561865914 /nfs/dbraw/zinc/86/59/14/561865914.db2.gz WVNNDZLGODPYIZ-UHFFFAOYSA-N 1 0 536.457 5.865 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555334 561869282 /nfs/dbraw/zinc/86/92/82/561869282.db2.gz HONGMXSIPVBQJH-UUDHBNMQSA-N 1 0 628.441 6.921 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552792 561868440 /nfs/dbraw/zinc/86/84/40/561868440.db2.gz ASXZZPJDUJGTRI-ZKQPHZKISA-N 1 0 711.575 7.386 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027554130 561868929 /nfs/dbraw/zinc/86/89/29/561868929.db2.gz DOJFCZWBCZBTPF-ICYJQEQESA-N 1 0 710.587 8.885 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cncc3C)CC2)CC1 ZINC000027769808 561885064 /nfs/dbraw/zinc/88/50/64/561885064.db2.gz KBSCLJAQJYVUQQ-GKPLWNPISA-N 1 0 541.534 5.608 1 30 KKEFRO CN(C/C(=N\OCC(=N)NO)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894730 561890144 /nfs/dbraw/zinc/89/01/44/561890144.db2.gz SARPBFWIJDNMRR-SLGXXFSMSA-N 1 0 700.495 6.352 1 30 KKEFRO CN(C/C(=N\OCCCn1ccnc1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896358 561890280 /nfs/dbraw/zinc/89/02/80/561890280.db2.gz IILGQXXXFXWYDL-KADXFBGESA-N 1 0 736.572 7.682 1 30 KKEFRO CNC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027902651 561891077 /nfs/dbraw/zinc/89/10/77/561891077.db2.gz XPMCEHNEOJVUFF-IVVOXVSYSA-N 1 0 734.565 7.824 1 30 KKEFRO CC(C)(C)O/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027903333 561891229 /nfs/dbraw/zinc/89/12/29/561891229.db2.gz DZDNDBCLUSMOEO-YBFIFXMCSA-N 1 0 719.594 9.876 1 30 KKEFRO CN(C/C(=N\OCCC[S@](C)=O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903893 561891342 /nfs/dbraw/zinc/89/13/42/561891342.db2.gz VWROPOCOVOHGMQ-IVPJAOLLSA-N 1 0 732.602 7.164 1 30 KKEFRO COCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027980165 561891611 /nfs/dbraw/zinc/89/16/11/561891611.db2.gz MCZOVZXJFVJYKL-ZZICDDFFSA-N 1 0 707.539 8.682 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccs4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119920 561904350 /nfs/dbraw/zinc/90/43/50/561904350.db2.gz VAEBOYGSUMEZLQ-SNAWJCMRSA-N 1 0 551.097 6.176 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(C#N)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028122054 561904515 /nfs/dbraw/zinc/90/45/15/561904515.db2.gz GFRRUJXUMZJUGB-DHZHZOJOSA-N 1 0 546.631 5.756 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121616 561904548 /nfs/dbraw/zinc/90/45/48/561904548.db2.gz PCAULTNLFAMHON-DHZHZOJOSA-N 1 0 594.697 5.497 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000028125438 561904946 /nfs/dbraw/zinc/90/49/46/561904946.db2.gz YDUHWIGPWFJEMF-VPGRUKGMSA-N 1 0 624.185 8.239 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)nc3c2CCCC3)ccc1OC ZINC000028262982 561912274 /nfs/dbraw/zinc/91/22/74/561912274.db2.gz TZZPOOLQGJIRJU-UHFFFAOYSA-N 1 0 514.461 5.582 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1OCc1ccccc1 ZINC000028262321 561912294 /nfs/dbraw/zinc/91/22/94/561912294.db2.gz VAUYYWMUXBLCLS-UHFFFAOYSA-N 1 0 655.725 8.510 1 30 KKEFRO [NH3+]CCCCCN=C1Nc2ccccc2[C@H](CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1 ZINC000028363104 561917165 /nfs/dbraw/zinc/91/71/65/561917165.db2.gz PHOBNPDRNIKURV-YTTGMZPUSA-N 1 0 531.704 6.518 1 30 in-vivo KKEFRO [NH3+]CCCCCN=C1Nc2ccccc2[C@@H](CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1 ZINC000028363095 561917228 /nfs/dbraw/zinc/91/72/28/561917228.db2.gz PHOBNPDRNIKURV-JGCGQSQUSA-N 1 0 531.704 6.518 1 30 in-vivo KKEFRO O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(=[NH+]C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028380064 561919944 /nfs/dbraw/zinc/91/99/44/561919944.db2.gz XMUPUYAWRNUGJZ-UHFFFAOYSA-N 1 0 578.588 6.889 1 30 KKEFRO C[NH+]1CCC(N2C[C@](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc(F)cc3)NC2=O)CC1 ZINC000028570630 561939015 /nfs/dbraw/zinc/93/90/15/561939015.db2.gz JNFUTZSQRSWFOX-QHCPKHFHSA-N 1 0 533.488 5.395 1 30 KKEFRO C[NH+]1CCC(N2C[C@@](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc(F)cc3)NC2=O)CC1 ZINC000028570629 561939030 /nfs/dbraw/zinc/93/90/30/561939030.db2.gz JNFUTZSQRSWFOX-HSZRJFAPSA-N 1 0 533.488 5.395 1 30 KKEFRO C[C@@H]1CCCC[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649869 561945652 /nfs/dbraw/zinc/94/56/52/561945652.db2.gz LCXMUFWBRWQQGK-PFMFRMOKSA-N 1 0 509.069 6.569 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc(Br)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649908 561945712 /nfs/dbraw/zinc/94/57/12/561945712.db2.gz LURCFFDBCDSPAQ-WIDNXDAUSA-N 1 0 537.546 6.784 1 30 KKEFRO C=CCN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1 ZINC000028761185 561958115 /nfs/dbraw/zinc/95/81/15/561958115.db2.gz VYQOBDLPNBDMFR-UUWRZZSWSA-N 1 0 570.778 5.796 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3ccsc3)s2)c1 ZINC000028763828 561958795 /nfs/dbraw/zinc/95/87/95/561958795.db2.gz XHYMUJKCWKVFFL-VQHVLOKHSA-N 1 0 556.819 6.604 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C2CC2)S(=O)(=O)c2cccs2)c1 ZINC000028763944 561958883 /nfs/dbraw/zinc/95/88/83/561958883.db2.gz YBNORRGCZKVSFO-SOFGYWHQSA-N 1 0 500.730 5.408 1 30 KKEFRO CC(=O)OCC(C)(C)NC(=O)N(CCC1CC[NH+](Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1 ZINC000028874322 561975238 /nfs/dbraw/zinc/97/52/38/561975238.db2.gz LJDQOLDIMSEHON-UHFFFAOYSA-N 1 0 580.773 6.689 1 30 KKEFRO CC(=O)C1=C2C=CCCCCN2[C@H]2C3=C[C@H](c4nccc5c6ccccc6[nH]c54)[C@@H]4CC[N@H+](C[C@]124)CCCC/C=C\CC3 ZINC000029042030 561991318 /nfs/dbraw/zinc/99/13/18/561991318.db2.gz ORYBTKSRNVTRDA-DYCRFLGGSA-N 1 0 572.797 7.836 1 30 KKEFRO CO/N=C(\COC/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029222497 562007495 /nfs/dbraw/zinc/00/74/95/562007495.db2.gz PLWFUGBKGVRKKX-WVMNGONXSA-N 1 0 703.551 9.221 1 30 KKEFRO CO/N=C(\COCc1cc(OC)cc(OC)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227775 562008772 /nfs/dbraw/zinc/00/87/72/562008772.db2.gz RSTWJTPPTSOYKZ-RATKAZRESA-N 1 0 601.571 6.687 1 30 KKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]([NH2+]Cc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228667 562008849 /nfs/dbraw/zinc/00/88/49/562008849.db2.gz QTTAKKFGDIMRIK-OCRWKLKLSA-N 1 0 563.790 7.387 1 30 KKEFRO CO/N=C(/[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)[C@H](C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029228618 562008894 /nfs/dbraw/zinc/00/88/94/562008894.db2.gz FCZQNQFTVGLASI-LJEZNOQMSA-N 1 0 691.540 9.096 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)cc(OC)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029232130 562009423 /nfs/dbraw/zinc/00/94/23/562009423.db2.gz HPNPIPKYYHLBEB-GAFYLIDDSA-N 1 0 628.597 6.243 1 30 KKEFRO Cc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464900 562024056 /nfs/dbraw/zinc/02/40/56/562024056.db2.gz SMQYDTWNUNHOFH-WJOKGBTCSA-N 1 0 716.930 6.443 1 30 KKEFRO Cc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464896 562024067 /nfs/dbraw/zinc/02/40/67/562024067.db2.gz SMQYDTWNUNHOFH-HKBQPEDESA-N 1 0 716.930 6.443 1 30 KKEFRO [NH3+]Cc1ccc(N(CCC(=O)[O-])C(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC2CCCCC2)=[NH+]C2CCCCC2)cc1 ZINC000029562542 562033553 /nfs/dbraw/zinc/03/35/53/562033553.db2.gz QZZPMURPAUVVPA-XIFFEERXSA-N 1 0 597.804 5.918 1 30 KKEFRO O=C1CC[C@@]2(Cc3ccccc3)Cc3c4c[nH]nc4ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633851 562039408 /nfs/dbraw/zinc/03/94/08/562039408.db2.gz QVVZKGBRCGNLJU-UUWRZZSWSA-N 1 0 517.673 6.487 1 30 KKEFRO CCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000034801591 562041257 /nfs/dbraw/zinc/04/12/57/562041257.db2.gz MAOUGGYRHFVTDN-NDEPHWFRSA-N 1 0 563.724 5.311 1 30 KKEFRO CC1=C(CCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000036113890 562047370 /nfs/dbraw/zinc/04/73/70/562047370.db2.gz KSAQOGHOAQCHGP-UHFFFAOYSA-N 1 0 625.766 5.111 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000036184716 562050265 /nfs/dbraw/zinc/05/02/65/562050265.db2.gz ROOVNYRKZOPXAU-RUZDIDTESA-N 1 0 504.719 6.286 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330255 562055492 /nfs/dbraw/zinc/05/54/92/562055492.db2.gz SIZJFJCXMDQSRE-SINHWUCRSA-N 1 0 506.462 5.673 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CN(C(C)=O)C1 ZINC000036331703 562056942 /nfs/dbraw/zinc/05/69/42/562056942.db2.gz ZZLNZMQGVIZEJO-UHFFFAOYSA-O 1 0 631.879 6.535 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1 ZINC000036331695 562056950 /nfs/dbraw/zinc/05/69/50/562056950.db2.gz LGHNIWKJLDHZEY-ZPGRZCPFSA-N 1 0 655.966 9.154 1 30 KKEFRO CCCCCCCOc1cc(CCc2nc(C)c(CC)s2)[nH+]c(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1 ZINC000036351439 562058357 /nfs/dbraw/zinc/05/83/57/562058357.db2.gz DZGLKHQKBMXKSV-UHFFFAOYSA-N 1 0 587.230 8.766 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000036351648 562058760 /nfs/dbraw/zinc/05/87/60/562058760.db2.gz DCWACXXMXMZGPF-GDLZYMKVSA-N 1 0 591.608 6.825 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(C[NH+](C)C)n4)ccc32)c(Cl)cc1Cl ZINC000037858231 562061886 /nfs/dbraw/zinc/06/18/86/562061886.db2.gz XPYKJCKARIHRRX-UHFFFAOYSA-N 1 0 502.405 6.022 1 30 KKEFRO CCCCCCCC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000038155740 562067955 /nfs/dbraw/zinc/06/79/55/562067955.db2.gz AZEVCZZGUBGTBK-FQLXRVMXSA-N 1 0 546.752 6.818 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1scc[n+]1CC)C(C)=O)OC ZINC000038157212 562068475 /nfs/dbraw/zinc/06/84/75/562068475.db2.gz KTKOZBFWRJLCDK-LJAQVGFWSA-O 1 0 612.898 7.543 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157300 562068631 /nfs/dbraw/zinc/06/86/31/562068631.db2.gz PRKQDLYCOZUITP-VEEOACQBSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157316 562068686 /nfs/dbraw/zinc/06/86/86/562068686.db2.gz BPKBBVZVTPPPBP-IHLOFXLRSA-N 1 0 517.775 7.508 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157308 562068695 /nfs/dbraw/zinc/06/86/95/562068695.db2.gz OKVNGXKAPGFBQV-PQHLKRTFSA-N 1 0 540.831 7.379 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157311 562068702 /nfs/dbraw/zinc/06/87/02/562068702.db2.gz YCMUQJBDFXBYEM-WEZIJMHWSA-N 1 0 620.852 6.530 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)CCCCC[n+]2ccsc2)CO1 ZINC000038157371 562068784 /nfs/dbraw/zinc/06/87/84/562068784.db2.gz NVYLTIQWEFPKBU-AJQTZOPKSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157395 562068871 /nfs/dbraw/zinc/06/88/71/562068871.db2.gz MXSBWMHUIDVKGM-ZQWAWDFXSA-N 1 0 618.880 7.194 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157402 562068874 /nfs/dbraw/zinc/06/88/74/562068874.db2.gz LSFGHEBAGKMABJ-BVRKHOPBSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(C(C)=O)c2ccc[n+](CC)c2)C1 ZINC000038157380 562068882 /nfs/dbraw/zinc/06/88/82/562068882.db2.gz XYUPKPQDTCLBDN-SMCANUKXSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157416 562069041 /nfs/dbraw/zinc/06/90/41/562069041.db2.gz HJWVAXWJUQTOOJ-VEEOACQBSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1 ZINC000038157410 562069044 /nfs/dbraw/zinc/06/90/44/562069044.db2.gz QHGXNFJAMNNEHE-XDFJSJKPSA-N 1 0 591.854 7.992 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CCc3nc4c(cc(Cl)cc4Cl)[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157863 562069558 /nfs/dbraw/zinc/06/95/58/562069558.db2.gz GAWJZFWFWAJWRF-HKBQPEDESA-N 1 0 579.575 9.037 1 30 KKEFRO N#Cc1ccc(F)c(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157858 562069567 /nfs/dbraw/zinc/06/95/67/562069567.db2.gz BZQBSCFCACXBMZ-UHFFFAOYSA-N 1 0 548.559 7.706 1 30 KKEFRO CN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CC[NH+](C2CCCC2)CC1 ZINC000038157911 562069837 /nfs/dbraw/zinc/06/98/37/562069837.db2.gz MGCFHSVBCSGRPN-UHFFFAOYSA-N 1 0 545.102 6.822 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158898 562070216 /nfs/dbraw/zinc/07/02/16/562070216.db2.gz JEIBYYZGAYKBKW-UHFFFAOYSA-O 1 0 594.883 7.420 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(OC)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1 ZINC000038159137 562070435 /nfs/dbraw/zinc/07/04/35/562070435.db2.gz ORFPKOUXKMUAPZ-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159133 562070439 /nfs/dbraw/zinc/07/04/39/562070439.db2.gz CPLRQHTXZRAMKC-UHFFFAOYSA-O 1 0 535.818 8.653 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159131 562070448 /nfs/dbraw/zinc/07/04/48/562070448.db2.gz QBFVKRDKKLBQDH-UHFFFAOYSA-O 1 0 536.806 9.116 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC ZINC000038361358 562070972 /nfs/dbraw/zinc/07/09/72/562070972.db2.gz AXXUBLXBVOWOKQ-UHFFFAOYSA-N 1 0 539.781 7.662 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C)cc1 ZINC000040895605 562083008 /nfs/dbraw/zinc/08/30/08/562083008.db2.gz NMAHGTNXQATLSH-UHFFFAOYSA-N 1 0 515.687 5.724 1 30 KKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCCCC4)ccc32)cc1Cl ZINC000040938520 562085522 /nfs/dbraw/zinc/08/55/22/562085522.db2.gz XBJBBROJSDKTIY-XVNBXDOJSA-N 1 0 529.113 7.277 1 30 KKEFRO CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)[C@H](C)CCCC(C)C)cc(OCO)c1O ZINC000085597051 560063265 /nfs/dbraw/zinc/06/32/65/560063265.db2.gz UZJUKIBTGVYMFW-YCBZMCEHSA-N 1 0 555.716 5.380 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H](CNC(=[NH2+])NC)C[C@@]34CCC3(CCCC3)C4)s2)s1 ZINC000085592337 560065835 /nfs/dbraw/zinc/06/58/35/560065835.db2.gz XNRQDAUCRBYCTG-AXEQZFEOSA-N 1 0 507.769 6.921 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=[NH2+])NC)C[C@@]34CC[C@H](CCCCC)C4)s2)s1 ZINC000085592351 560065843 /nfs/dbraw/zinc/06/58/43/560065843.db2.gz VAAUXICCFMZHQM-HUAFXIELSA-N 1 0 523.812 7.558 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1ccccc1 ZINC000085630605 560068073 /nfs/dbraw/zinc/06/80/73/560068073.db2.gz HGRTZXXRMMCKRW-OGLMXYFKSA-N 1 0 558.719 6.019 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCCO)c1 ZINC000085630608 560068187 /nfs/dbraw/zinc/06/81/87/560068187.db2.gz WHGYBKDURXJCTO-WUKNDPDISA-N 1 0 586.773 6.581 1 30 biogenic,in-vitro KKEFRO C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1 ZINC000085629989 560068309 /nfs/dbraw/zinc/06/83/09/560068309.db2.gz BLRXMKWFTGXZJG-SOFGYWHQSA-N 1 0 517.666 6.320 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)=O)[C@@H]2C[C@H](CNC(N)=[NH2+])C=C[C@H]2OC)c1 ZINC000085625033 560069450 /nfs/dbraw/zinc/06/94/50/560069450.db2.gz QZJHOCVEQYOQQQ-BIXZYJPKSA-N 1 0 567.771 5.505 1 30 biogenic,in-vitro KKEFRO C[C@]12CCC[C@]34CC[C@H](CO)[C@]([NH3+])([C@H]5C#CCc6cc(O)ccc6C[C@@H]6C[C@@H](CC7(CCCC7)C6)[C@@]5(C3)O1)[C@H]24 ZINC000085543015 560071102 /nfs/dbraw/zinc/07/11/02/560071102.db2.gz GSNHGNBDCYDLQL-OLGMCFLXSA-N 1 0 529.765 5.905 1 30 biogenic,in-vitro KKEFRO C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H](C[NH2+]C)C1 ZINC000085547110 560072372 /nfs/dbraw/zinc/07/23/72/560072372.db2.gz BVGGGFYSOFDBNP-GFNJXQOOSA-N 1 0 513.807 6.395 1 30 biogenic,in-vitro KKEFRO C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@@]23C[C@@H](C[NH2+]CCC(C)C)C[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C ZINC000085547121 560072389 /nfs/dbraw/zinc/07/23/89/560072389.db2.gz YDCPXAIAOOUNBR-BUKJMFMGSA-N 1 0 541.861 7.031 1 30 biogenic,in-vitro KKEFRO CCCCCCC[C@H]1C=C[C@@H]2Cc3cc4ccccc4cc3[C@H]1[C@H]2C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510157 560073974 /nfs/dbraw/zinc/07/39/74/560073974.db2.gz JBWAXVJFTKMXNC-VKXKMZOVSA-N 1 0 566.770 6.528 1 30 biogenic,in-vitro KKEFRO O[C@H](C[NH2+]CC(Cc1ccccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000043196022 562646730 /nfs/dbraw/zinc/64/67/30/562646730.db2.gz KWSWXVITIKXBHI-OAQYLSRUSA-N 1 0 568.436 5.920 1 30 KKEFRO C=CC[C@H](Oc1c2occ(-c3cnn(C4CC[NH2+]CC4)c3)c2cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000043206115 562647066 /nfs/dbraw/zinc/64/70/66/562647066.db2.gz SLOCHCSZEMKCFK-FQEVSTJZSA-N 1 0 516.404 6.340 1 30 KKEFRO CCCCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043335174 562647886 /nfs/dbraw/zinc/64/78/86/562647886.db2.gz PDIXZPYIIMSPOI-UHFFFAOYSA-N 1 0 602.801 8.304 1 30 KKEFRO CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043328189 562647893 /nfs/dbraw/zinc/64/78/93/562647893.db2.gz BQZQSSZAVOARDA-UHFFFAOYSA-N 1 0 560.720 7.133 1 30 KKEFRO CCCCCCCCCCCCNC(=O)c1cc([C@@H](O)C[NH2+][C@H](C)CCc2ccc3c(c2)OCO3)ccc1O ZINC000043352564 562647950 /nfs/dbraw/zinc/64/79/50/562647950.db2.gz FEDPBPJAPYPAOE-GIGWZHCTSA-N 1 0 540.745 6.416 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)CCOCn1cc(C)c(=O)[nH]c1=O ZINC000043352740 562647984 /nfs/dbraw/zinc/64/79/84/562647984.db2.gz ALMNBKPDYJQMII-UHFFFAOYSA-O 1 0 508.768 5.726 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1 ZINC000043394144 562648167 /nfs/dbraw/zinc/64/81/67/562648167.db2.gz MRQOSXCTJSJETA-UHFFFAOYSA-O 1 0 535.818 8.653 1 30 KKEFRO CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1 ZINC000043393873 562648179 /nfs/dbraw/zinc/64/81/79/562648179.db2.gz PJLFGVDUQKLJTE-UHFFFAOYSA-O 1 0 535.818 8.653 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)NCC[NH2+]C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043589865 562650091 /nfs/dbraw/zinc/65/00/91/562650091.db2.gz YMWWLIMBYSBQIG-AARHSHDHSA-N 1 0 568.840 6.350 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCC[N@@H+]2[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044281492 562653136 /nfs/dbraw/zinc/65/31/36/562653136.db2.gz WXMNRQIOTYBATA-IASIXLAQSA-N 1 0 537.703 7.933 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1 ZINC000044305361 562653418 /nfs/dbraw/zinc/65/34/18/562653418.db2.gz JOAKGRBKTPJXHB-XNMGPUDCSA-N 1 0 592.725 5.183 1 30 KKEFRO 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+](CCOCCO)[C@H]1[C@H]2C ZINC000044352069 562654974 /nfs/dbraw/zinc/65/49/74/562654974.db2.gz POZPSJCTQZWKPG-VPEWNQRDSA-N 1 0 511.747 5.322 1 30 KKEFRO C[C@@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1)c1ccccc1 ZINC000044352171 562655003 /nfs/dbraw/zinc/65/50/03/562655003.db2.gz WBARRWBVYQMDQH-PTWIYLDJSA-N 1 0 571.721 5.031 1 30 KKEFRO CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000044352226 562655058 /nfs/dbraw/zinc/65/50/58/562655058.db2.gz WOLXSMOIVRMEIL-MUUNZHRXSA-N 1 0 564.517 5.385 1 30 KKEFRO COC(=O)c1cc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC[NH+]4CCCC4)C3=O)o2)ccc1Cl ZINC000044430859 562657697 /nfs/dbraw/zinc/65/76/97/562657697.db2.gz RSCVEVCOCUBAQX-OUCSHJNUSA-N 1 0 536.053 6.086 1 30 KKEFRO N#Cc1ccc(C=CC(=O)NC2CCC(CC[N@@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)cc1 ZINC000045187750 562658283 /nfs/dbraw/zinc/65/82/83/562658283.db2.gz PHKCCGGHKCBURK-KPKJPENVSA-N 1 0 505.666 6.035 1 30 KKEFRO CO/N=C(\C)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cccc(-c4noc(C)n4)c3)CC1)CC2 ZINC000045190979 562658499 /nfs/dbraw/zinc/65/84/99/562658499.db2.gz PTEMFWSAOZNMMT-KEIPNQJHSA-N 1 0 529.685 5.195 1 30 KKEFRO N#Cc1ccc(C(=O)NC2CC[NH+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000045231249 562659696 /nfs/dbraw/zinc/65/96/96/562659696.db2.gz VFIPNZZNHDQRDM-YRNVUSSQSA-N 1 0 513.469 5.059 1 30 KKEFRO C[C@H]([NH2+]C(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045260982 562660049 /nfs/dbraw/zinc/66/00/49/562660049.db2.gz IAGNLKFJNSJHHD-GAJHUEQPSA-N 1 0 514.979 6.347 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3cc(-c4ccc(C#N)cc4)n[nH]3)CC2)ccc2c1CCCC2 ZINC000045284346 562660141 /nfs/dbraw/zinc/66/01/41/562660141.db2.gz HQBBNSISUSSJRZ-UHFFFAOYSA-N 1 0 511.670 5.225 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049067675 562663961 /nfs/dbraw/zinc/66/39/61/562663961.db2.gz VNXPUSBEJJNEHI-GQCTYLIASA-N 1 0 527.452 6.300 1 30 KKEFRO Cc1cc(OCCC[NH+]2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1 ZINC000049605019 562665226 /nfs/dbraw/zinc/66/52/26/562665226.db2.gz JRXZXLRGUOCMDT-UHFFFAOYSA-N 1 0 600.037 6.652 1 30 KKEFRO COc1c(C2=CC[N@H+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc2c1C(C)(C)CCC2(C)C ZINC000049605822 562666414 /nfs/dbraw/zinc/66/64/14/562666414.db2.gz KAWCREWDIQWVSL-UHFFFAOYSA-N 1 0 589.824 8.191 1 30 KKEFRO COc1ccc(S(=O)(=O)NCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000049626530 562667242 /nfs/dbraw/zinc/66/72/42/562667242.db2.gz SOGIGMRKCPHUPC-WUXMJOGZSA-N 1 0 582.594 6.223 1 30 KKEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695238 562670326 /nfs/dbraw/zinc/67/03/26/562670326.db2.gz KAXBWGISEAJMID-UHFFFAOYSA-N 1 0 692.713 5.587 1 30 KKEFRO Cc1ccc(-c2nnc(-c3ccc(C(=O)NC4CC[NH+](Cc5ccc(C#N)cc5)CC4)cc3)o2)cc1Br ZINC000049745512 562673926 /nfs/dbraw/zinc/67/39/26/562673926.db2.gz HIIRAVOQOYEZOJ-UHFFFAOYSA-N 1 0 556.464 5.741 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000049777481 562680110 /nfs/dbraw/zinc/68/01/10/562680110.db2.gz XRJCBZHUMKTIQG-PSXMRANNSA-N 1 0 591.837 7.342 1 30 KKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)C1 ZINC000049777907 562680645 /nfs/dbraw/zinc/68/06/45/562680645.db2.gz FSGGMXVFJBGWIB-NRFANRHFSA-N 1 0 534.582 6.650 1 30 KKEFRO CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CC[NH+](C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000049786036 562684248 /nfs/dbraw/zinc/68/42/48/562684248.db2.gz JUBHXYXBCRSDRN-OFNKIYASSA-N 1 0 667.577 6.642 1 30 KKEFRO CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000049833396 562687751 /nfs/dbraw/zinc/68/77/51/562687751.db2.gz MRTIEDLPTXQBSF-SDGNKGAVSA-N 1 0 718.895 7.862 3 30 KKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CC[NH+](C)CC4)ccc32)cc1Cl ZINC000049872296 562689927 /nfs/dbraw/zinc/68/99/27/562689927.db2.gz BRMIOYQVOPIYKU-ONEGZZNKSA-N 1 0 530.101 5.649 1 30 KKEFRO CCC[NH+]1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 ZINC000049881560 562690905 /nfs/dbraw/zinc/69/09/05/562690905.db2.gz DATRTCJGCFQUHH-UHFFFAOYSA-N 1 0 553.473 6.546 1 30 KKEFRO N#Cc1cnc2c(Cl)cc(NCc3cn(CC[C@H]4CCC[NH2+]4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881653 562690995 /nfs/dbraw/zinc/69/09/95/562690995.db2.gz MNOSVXZMVQUZQR-MRXNPFEDSA-N 1 0 525.419 5.642 1 30 KKEFRO N#Cc1cccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000049917748 562693864 /nfs/dbraw/zinc/69/38/64/562693864.db2.gz FYBMVFLFURRRMP-DNQXCXABSA-N 1 0 542.511 5.541 1 30 KKEFRO CCOc1c(OC)ccc2c1CCN(CC[NH+]1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2 ZINC000049917778 562693922 /nfs/dbraw/zinc/69/39/22/562693922.db2.gz DMJPEPZYRJJFJB-UHFFFAOYSA-N 1 0 552.719 5.133 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(OC(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053230678 562696682 /nfs/dbraw/zinc/69/66/82/562696682.db2.gz WNYFMQQMIAAIOF-UVMMSNCQSA-N 1 0 628.736 5.284 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4ccc(NC(=O)C5CC5)nc4)c3)cc2C(F)(F)F)CC1 ZINC000053276561 562697123 /nfs/dbraw/zinc/69/71/23/562697123.db2.gz ZRZNXUSXMOAAJR-UHFFFAOYSA-N 1 0 589.662 5.547 1 30 KKEFRO C=C(C[NH+](C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058482522 562698087 /nfs/dbraw/zinc/69/80/87/562698087.db2.gz QLAMXGAMLQKGLG-FQLXRVMXSA-N 1 0 585.692 5.884 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@@H+](C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@H]2C(C)(C)C#N ZINC000058576096 562699691 /nfs/dbraw/zinc/69/96/91/562699691.db2.gz PNWAPPMSOGHJLK-VYKTZEHYSA-N 1 0 570.124 6.880 1 30 KKEFRO CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3C[N@@H+](C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(F)cc21 ZINC000058581567 562699806 /nfs/dbraw/zinc/69/98/06/562699806.db2.gz STKXNNJZFSTJDA-IRYADYCUSA-N 1 0 585.642 5.576 1 30 KKEFRO C=C(C[NH+]1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583884 562700234 /nfs/dbraw/zinc/70/02/34/562700234.db2.gz MYWRAUVBMJOKMA-ROJLCIKYSA-N 1 0 625.757 6.808 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12 ZINC000059796653 562702396 /nfs/dbraw/zinc/70/23/96/562702396.db2.gz UNMQUQQWFGWMRL-SSEXGKCCSA-N 1 0 502.570 9.576 1 30 KKEFRO O=C(Nc1ccccc1)O/N=C(/[C@@H](C[NH+]1CCN(c2ccccc2)CC1)C1CCCCC1)C1CCCCC1 ZINC000062224349 562704406 /nfs/dbraw/zinc/70/44/06/562704406.db2.gz YHXBBZHFFUJFHR-RPABCGADSA-N 1 0 516.730 7.190 1 30 KKEFRO COc1cccc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)c1OC ZINC000064252005 562704614 /nfs/dbraw/zinc/70/46/14/562704614.db2.gz HJYBRLCKEGVZRX-QINSGFPZSA-N 1 0 501.671 6.593 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064468919 562705837 /nfs/dbraw/zinc/70/58/37/562705837.db2.gz CVHFRZGHFAJTMH-WZUFQYTHSA-N 1 0 570.558 6.353 1 30 KKEFRO CCOC(=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)CC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064503601 562706061 /nfs/dbraw/zinc/70/60/61/562706061.db2.gz BZRREZVXPUQTEJ-NFPILXQNSA-N 1 0 569.827 6.791 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H]([NH3+])C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064549377 562708042 /nfs/dbraw/zinc/70/80/42/562708042.db2.gz CMHQSZGZHCBTQY-VYUYYQKWSA-N 1 0 530.484 5.671 1 30 KKEFRO CCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1 ZINC000064549837 562708155 /nfs/dbraw/zinc/70/81/55/562708155.db2.gz CZIFNSYNKNWHGT-HHHXNRCGSA-O 1 0 520.779 6.467 1 30 KKEFRO O=C(C=Cc1ccc(Br)cc1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064608331 562708838 /nfs/dbraw/zinc/70/88/38/562708838.db2.gz RNKOIPPXDAMEHQ-ZROIWOOFSA-N 1 0 520.515 7.339 1 30 KKEFRO COc1ccc(S(=O)(=O)NCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000064622108 562708908 /nfs/dbraw/zinc/70/89/08/562708908.db2.gz SOGIGMRKCPHUPC-SDQBBNPISA-N 1 0 582.594 6.223 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+]2CCCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066077199 562710217 /nfs/dbraw/zinc/71/02/17/562710217.db2.gz VFQCOOQOMVQYEV-FMNCTDSISA-N 1 0 559.570 7.586 1 30 KKEFRO OC1(c2ccc(Cl)c(C(F)(F)F)c2)CC[NH+](CCCC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000066251723 562714513 /nfs/dbraw/zinc/71/45/13/562714513.db2.gz HLPWMTISEUVPEJ-UHFFFAOYSA-N 1 0 623.987 9.292 1 30 KKEFRO OC1(c2ccc(Cl)c(C(F)(F)F)c2)CC[NH+](CCCC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1 ZINC000066252417 562714747 /nfs/dbraw/zinc/71/47/47/562714747.db2.gz QQNUDUOXESQJOU-UHFFFAOYSA-N 1 0 623.987 9.292 1 30 KKEFRO CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C)cn1 ZINC000071294716 562717007 /nfs/dbraw/zinc/71/70/07/562717007.db2.gz AXJKUGBCLQDCSZ-UHFFFAOYSA-N 1 0 563.624 5.157 1 30 KKEFRO CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 ZINC000072113238 562722293 /nfs/dbraw/zinc/72/22/93/562722293.db2.gz JCWYRBYHUXENRA-UHFFFAOYSA-N 1 0 500.578 9.421 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3cnccc32)C1 ZINC000072113732 562722459 /nfs/dbraw/zinc/72/24/59/562722459.db2.gz IDEWVGZJRTXSDZ-UHFFFAOYSA-N 1 0 624.873 5.457 1 30 KKEFRO N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000072118018 562723376 /nfs/dbraw/zinc/72/33/76/562723376.db2.gz VQGVGZYZNGJUPH-UHFFFAOYSA-N 1 0 658.688 7.758 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4ccnc(Cl)c4)CC3)CC2)cc1 ZINC000072149443 562730097 /nfs/dbraw/zinc/73/00/97/562730097.db2.gz XXVBEFRNLKBAQY-UHFFFAOYSA-N 1 0 697.230 7.330 1 30 KKEFRO CN(CC[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@H](O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12 ZINC000072181914 562732783 /nfs/dbraw/zinc/73/27/83/562732783.db2.gz WCVXRYWEJNJVMP-RTWAWAEBSA-N 1 0 688.513 7.147 1 30 KKEFRO COc1ccc(N(Cc2cccc(C#N)n2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000073198475 562735746 /nfs/dbraw/zinc/73/57/46/562735746.db2.gz SUARYOFQUGTMDI-JOCHJYFZSA-N 1 0 561.130 5.307 1 30 KKEFRO 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)OCC[NH+]1CCCCC1)C4=O)C3=O ZINC000082164825 562741223 /nfs/dbraw/zinc/74/12/23/562741223.db2.gz PPPYEXJLRAIHIL-MJQRFYOKSA-N 1 0 739.950 8.184 1 30 KKEFRO 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)OCCN1CC[NH2+]CC1)C4=O)C3=O ZINC000082164957 562741338 /nfs/dbraw/zinc/74/13/38/562741338.db2.gz IVXYZMNOSLZEDJ-BCFMDSCZSA-N 1 0 740.938 6.603 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCC)c2c[n+]2c1-c1cc(OCC)c(OCC)cc1CC2 ZINC000084586763 562743412 /nfs/dbraw/zinc/74/34/12/562743412.db2.gz IFIVLRQLAXCGTD-UHFFFAOYSA-N 1 0 506.707 7.458 1 30 KKEFRO O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1 ZINC000084587297 562743493 /nfs/dbraw/zinc/74/34/93/562743493.db2.gz NSUVHFPHJDYAEY-UHFFFAOYSA-N 1 0 566.831 10.419 1 30 KKEFRO O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 ZINC000084617318 562744857 /nfs/dbraw/zinc/74/48/57/562744857.db2.gz KDWIZKUDFUTFKP-UHFFFAOYSA-N 1 0 590.768 10.022 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)C[NH+](CCCC)CCCC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732114 562751777 /nfs/dbraw/zinc/75/17/77/562751777.db2.gz JFEHFQZWVSDPKJ-QNMDBZJKSA-N 1 0 676.002 7.124 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc21 ZINC000095538363 562754706 /nfs/dbraw/zinc/75/47/06/562754706.db2.gz WRZZRQWELIDYQR-XDSPJLLDSA-N 1 0 784.914 5.272 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095541623 562756229 /nfs/dbraw/zinc/75/62/29/562756229.db2.gz KPJCNJSKWMADIG-UUWRZZSWSA-N 1 0 779.989 7.197 1 30 KKEFRO COC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095544656 562757754 /nfs/dbraw/zinc/75/77/54/562757754.db2.gz FGXTUVAHIAUNGQ-SHEWDAGVSA-N 1 0 735.549 8.251 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544833 562757907 /nfs/dbraw/zinc/75/79/07/562757907.db2.gz KPJCNJSKWMADIG-UMSFTDKQSA-N 1 0 779.989 7.197 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cc(S(N)(=O)=O)c(F)cc4Cl)CC3)CC2)cc1 ZINC000095544870 562757979 /nfs/dbraw/zinc/75/79/79/562757979.db2.gz OSYARTLXGARNNB-UHFFFAOYSA-N 1 0 793.312 6.721 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545343 562758033 /nfs/dbraw/zinc/75/80/33/562758033.db2.gz HOLOGRXWKROPFQ-UHFFFAOYSA-N 1 0 773.362 7.120 1 30 KKEFRO O=S(=O)(N=C(NCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000095548959 562759628 /nfs/dbraw/zinc/75/96/28/562759628.db2.gz REGUYCWTBDAZDP-DIPNUNPCSA-N 1 0 767.827 9.621 1 30 KKEFRO CCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095558276 562762397 /nfs/dbraw/zinc/76/23/97/562762397.db2.gz DAPBBDAZUCUXHV-UHFFFAOYSA-O 1 0 524.722 7.159 1 30 KKEFRO N#Cc1cccc(C[C@@H](C(=O)[O-])[NH+]2CCC(C[NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 ZINC000095577341 562770926 /nfs/dbraw/zinc/77/09/26/562770926.db2.gz QIUVHPATBGGVRR-SANMLTNESA-N 1 0 516.469 5.116 1 30 KKEFRO CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2ccc(C#N)cc2)c1 ZINC000095591721 562775737 /nfs/dbraw/zinc/77/57/37/562775737.db2.gz TUSNFINWLODSQV-IOWSJCHKSA-N 1 0 554.735 5.047 1 30 KKEFRO 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 562776545 /nfs/dbraw/zinc/77/65/45/562776545.db2.gz GOWDSSOIXLHAHJ-AREMUKBSSA-N 1 0 671.673 6.094 1 30 KKEFRO O=C(N1CCOCC1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095597995 562777322 /nfs/dbraw/zinc/77/73/22/562777322.db2.gz SJCOTXJODIABSS-UHFFFAOYSA-N 1 0 727.737 6.079 1 30 KKEFRO O=C1/C(=C/c2ccc(OCCCC[NH+]3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCC[NH+]2CCOCC2)cc1 ZINC000095598247 562777347 /nfs/dbraw/zinc/77/73/47/562777347.db2.gz UBSFAVKXLJBOBS-NUOLXNBNSA-N 1 0 588.789 5.889 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(=[NH+]CC2CC2)N[C@H]1c1cccc(C(F)(F)F)c1 ZINC000095599122 562777752 /nfs/dbraw/zinc/77/77/52/562777752.db2.gz PVFYELARFSWANU-QFIPXVFZSA-N 1 0 525.493 6.084 3 30 KKEFRO CO/N=C(\CN(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095611900 562785128 /nfs/dbraw/zinc/78/51/28/562785128.db2.gz XIUWYQPZUOTMGU-TUAVJWHBSA-N 1 0 740.594 7.811 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613091 562786078 /nfs/dbraw/zinc/78/60/78/562786078.db2.gz FJUWKGJZEMOSOT-JIYXUJSNSA-N 1 0 784.944 5.138 1 30 KKEFRO COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867177 562789874 /nfs/dbraw/zinc/78/98/74/562789874.db2.gz YTBOMPZNOCTSRG-FYCCZCGVSA-N 1 0 706.909 5.871 1 30 KKEFRO N#Cc1cnc2sc3c(c2c1Nc1ccc(Cl)c(Cl)c1)CCN(C(=O)/C=C/C[N@@H+]1CCCOCC1)C3 ZINC000096172267 562791319 /nfs/dbraw/zinc/79/13/19/562791319.db2.gz JMUZSSQPGDQMCG-HNQUOIGGSA-N 1 0 542.492 5.382 1 30 KKEFRO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@@H]2CCCC[N@@H+]2[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000096272758 562794248 /nfs/dbraw/zinc/79/42/48/562794248.db2.gz MLJYBRUIRHAJFB-BDDDNNTESA-N 1 0 598.743 6.485 1 30 KKEFRO CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000096302083 562796209 /nfs/dbraw/zinc/79/62/09/562796209.db2.gz FXLAPFPCYPOHJC-YFWLMSIWSA-N 1 0 585.768 5.899 1 30 KKEFRO O=C(Cn1c[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(Br)cc1 ZINC000096915843 562801109 /nfs/dbraw/zinc/80/11/09/562801109.db2.gz GJHCOKWXRITEQQ-UUWRZZSWSA-N 1 0 572.482 8.111 1 30 KKEFRO O=C(Cn1c[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(O)cc1 ZINC000096915838 562801114 /nfs/dbraw/zinc/80/11/14/562801114.db2.gz HRXMJRBIRXRYPY-UUWRZZSWSA-O 1 0 509.585 7.054 1 30 KKEFRO O=C(Cn1c[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(F)cc1 ZINC000096915844 562801124 /nfs/dbraw/zinc/80/11/24/562801124.db2.gz GUMNNDBDRFDXBD-UMSFTDKQSA-N 1 0 511.576 7.488 1 30 KKEFRO C[NH+](C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1 ZINC000096928297 562802832 /nfs/dbraw/zinc/80/28/32/562802832.db2.gz LTNGPYJDFSYHIY-QPJJXVBHSA-N 1 0 556.041 6.792 1 30 KKEFRO C[NH+](C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1 ZINC000096928295 562802840 /nfs/dbraw/zinc/80/28/40/562802840.db2.gz PLBDKOARHWKLIA-FNORWQNLSA-N 1 0 539.039 6.048 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931400 562803227 /nfs/dbraw/zinc/80/32/27/562803227.db2.gz VFAVAUDUAHMOQT-WMPKNSHKSA-N 1 0 534.525 5.241 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000096934421 562803861 /nfs/dbraw/zinc/80/38/61/562803861.db2.gz IRQKRXKRBZMPQF-WJBJUIIOSA-N 1 0 620.794 5.003 1 30 KKEFRO N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 ZINC000098209016 562806044 /nfs/dbraw/zinc/80/60/44/562806044.db2.gz KEUPBLDQGUHFOB-HSZRJFAPSA-N 1 0 519.696 5.345 1 30 in-vitro KKEFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cc(NC(=N[C@@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OCC ZINC000100049226 562806366 /nfs/dbraw/zinc/80/63/66/562806366.db2.gz JVLDMZOVQJAFSC-DDWMNKBYSA-N 1 0 561.630 5.762 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3ccccc3)nc2)CC1 ZINC000100057627 562806480 /nfs/dbraw/zinc/80/64/80/562806480.db2.gz GZOKZUCSSHDAKL-UHFFFAOYSA-N 1 0 597.789 5.695 1 30 KKEFRO N#Cc1cccc([C@H]2CC[C@H](N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1 ZINC000101027510 562808720 /nfs/dbraw/zinc/80/87/20/562808720.db2.gz WVKGDXFNLLPPQP-WTIAFYNJSA-N 1 0 518.555 5.343 1 30 KKEFRO CCCCCCCCCCC[C@@]1(CCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969702 562812395 /nfs/dbraw/zinc/81/23/95/562812395.db2.gz DJMWNZBCHGFZKA-LJAQVGFWSA-N 1 0 562.773 7.865 1 30 KKEFRO C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@@H](c2ccc(Br)cc2)[NH2+][C@H]1c1ccc(Br)cc1 ZINC000103173847 562814947 /nfs/dbraw/zinc/81/49/47/562814947.db2.gz LPYGEVVDKMRJEY-URUDTJDRSA-N 1 0 570.354 7.701 1 30 KKEFRO CCN(CC)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248534 562820045 /nfs/dbraw/zinc/82/00/45/562820045.db2.gz FJJVJSGECIQSID-XLVZBRSZSA-N 1 0 603.807 8.670 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280105 562823430 /nfs/dbraw/zinc/82/34/30/562823430.db2.gz QKVMDNANTZQTDO-PKSHOOMXSA-N 1 0 500.721 5.213 1 30 KKEFRO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C#N)cc2F)[C@H](c2cccc(Cl)c2F)[C@@]12c1ccc(Cl)cc1NC2=O ZINC000113336475 562826455 /nfs/dbraw/zinc/82/64/55/562826455.db2.gz GQLRLNKEWYZWDK-HLNVOFQHSA-N 1 0 583.466 6.532 1 30 KKEFRO Cc1cc(C2CC2)c(-c2nc3c([nH]2)C[N@H+](C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150219457 562843005 /nfs/dbraw/zinc/84/30/05/562843005.db2.gz KBKOINPRFFYKFM-UHFFFAOYSA-N 1 0 507.682 5.921 1 30 KKEFRO C[NH+]1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)OCC3=C(Br)C(=O)c4ccccc4C3=O)c2)CC1 ZINC000150537015 562843980 /nfs/dbraw/zinc/84/39/80/562843980.db2.gz FBQZJDRCLCJVGD-UHFFFAOYSA-N 1 0 840.635 7.337 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000169306065 562853535 /nfs/dbraw/zinc/85/35/35/562853535.db2.gz LISDXZHBFMSEKB-WWUDGXSDSA-N 1 0 711.553 8.644 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2sccc21 ZINC000169336057 562859801 /nfs/dbraw/zinc/85/98/01/562859801.db2.gz CBSVGUZASVJXSB-HHHXNRCGSA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc2ccc3cccc(C(F)(F)F)c3c2c1 ZINC000169337063 562859911 /nfs/dbraw/zinc/85/99/11/562859911.db2.gz HFMKUVPODNRJIL-LJAQVGFWSA-N 1 0 501.677 9.288 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 ZINC000169336998 562859918 /nfs/dbraw/zinc/85/99/18/562859918.db2.gz PVZKFQUMIMSDMF-JGCGQSQUSA-N 1 0 563.053 10.743 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)c(OC)cc21 ZINC000169337002 562859922 /nfs/dbraw/zinc/85/99/22/562859922.db2.gz YFFHCKPTWYZGNI-JGCGQSQUSA-N 1 0 593.079 10.752 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2ccc(C)nc21 ZINC000169338254 562860245 /nfs/dbraw/zinc/86/02/45/562860245.db2.gz FNYKULLARYQNDO-LJAQVGFWSA-N 1 0 517.585 9.279 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338568 562860288 /nfs/dbraw/zinc/86/02/88/562860288.db2.gz DRBZNRJRVQFPGE-PMERELPUSA-N 1 0 569.674 10.307 1 30 KKEFRO N#Cc1cn(OC(=O)C(F)(F)F)c(C(=O)Nc2ccc(C3CC[NH+](Cc4ccccn4)CC3)cc2C2=CCCCC2)n1 ZINC000169701492 562868053 /nfs/dbraw/zinc/86/80/53/562868053.db2.gz HDWUOVKTOVAWNG-UHFFFAOYSA-N 1 0 578.595 5.257 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704470 562868972 /nfs/dbraw/zinc/86/89/72/562868972.db2.gz JHAHTKTUDGDSSI-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO C=CC[NH+]=C1N[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 ZINC000169704466 562868974 /nfs/dbraw/zinc/86/89/74/562868974.db2.gz WZHVUIANWUATNM-NRFANRHFSA-N 1 0 511.466 5.860 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@H]1c1ccc(C(F)(F)F)cc1 ZINC000169704546 562869056 /nfs/dbraw/zinc/86/90/56/562869056.db2.gz XDQBEJXGBXNYHE-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169704545 562869083 /nfs/dbraw/zinc/86/90/83/562869083.db2.gz QEPPBEGHVVJSNW-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO CC(C)[NH+]1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cccn([C@@H](C)c6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710252 562870569 /nfs/dbraw/zinc/87/05/69/562870569.db2.gz WDFJEYHTSPCIPY-QHCPKHFHSA-N 1 0 608.693 5.461 1 30 KKEFRO CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC)cc3)C3C(=NO)C2[C@H](c2ccc(OCC)cc2)[NH2+][C@@H]3c2ccc(OCC)cc2)cc1 ZINC000195311025 562871654 /nfs/dbraw/zinc/87/16/54/562871654.db2.gz WYTVGMZOVMTUKQ-CLBVNFDJSA-N 1 0 635.805 7.815 1 30 KKEFRO CCCOc1ccc([C@@H]2N[C@H](c3ccc(OCCC)cc3)C3C(=NO)C2[C@H](c2ccc(OCCC)cc2)[NH2+][C@@H]3c2ccc(OCCC)cc2)cc1 ZINC000195312364 562871666 /nfs/dbraw/zinc/87/16/66/562871666.db2.gz XNEOTQSAZVCUQJ-QNNVMWSQSA-N 1 0 691.913 9.376 1 30 KKEFRO Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H]([NH3+])[C@@H](OCCC#N)[C@@H](C)C3)ccc2F)c(F)c1 ZINC000207197916 562876658 /nfs/dbraw/zinc/87/66/58/562876658.db2.gz JIRRCQJZLNTIIP-JUUYTBMDSA-N 1 0 523.559 5.261 1 30 KKEFRO N=C(Nc1cccc(COC[C@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000222225291 562879776 /nfs/dbraw/zinc/87/97/76/562879776.db2.gz GPVRORSBZUBDJB-RPBOFIJWSA-N 1 0 545.734 5.348 1 30 KKEFRO N=C(Nc1cccc(COC[C@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000223071339 562880076 /nfs/dbraw/zinc/88/00/76/562880076.db2.gz GPVRORSBZUBDJB-JWQCQUIFSA-N 1 0 545.734 5.348 1 30 KKEFRO CCCCCCCCCCOC(=O)CCC(=O)N1CCN(CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299824392 562883250 /nfs/dbraw/zinc/88/32/50/562883250.db2.gz LBIKMDZSUMUNHA-UHFFFAOYSA-N 1 0 686.269 7.552 1 30 KKEFRO CC[C@@H](C)c1cc([C@@H]2c3c(N)c4c(nc3OC3=C2C(=O)CCC3)CCC4)cc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc21 ZINC000299839872 562888325 /nfs/dbraw/zinc/88/83/25/562888325.db2.gz ZTQOCSXNGUDPBX-JJCDCTGGSA-N 1 0 622.718 6.997 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N1CCC[N@@+](C)(Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000299847248 562889854 /nfs/dbraw/zinc/88/98/54/562889854.db2.gz ZCYKXRBVOXKEQF-PGUFJCEWSA-N 1 0 527.736 8.245 1 30 KKEFRO C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@H](c2ccc(Br)cc2)[NH2+][C@H]1c1ccc(Br)cc1 ZINC000299848570 562890278 /nfs/dbraw/zinc/89/02/78/562890278.db2.gz LPYGEVVDKMRJEY-RGGRAWHHSA-N 1 0 570.354 7.701 1 30 KKEFRO 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 ZINC000299850578 562890666 /nfs/dbraw/zinc/89/06/66/562890666.db2.gz BNWUXXUWTSTSKA-GKIFETFRSA-N 1 0 586.136 5.443 1 30 KKEFRO Cc1ccc(/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)cc1 ZINC000299852119 562890870 /nfs/dbraw/zinc/89/08/70/562890870.db2.gz NORLWYLGESNWGY-WCPUAWCKSA-N 1 0 565.718 5.098 1 30 KKEFRO CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CC[NH+](C)C)CC4)CC[C@]3(C)CC[C@]12C ZINC000299855111 562891605 /nfs/dbraw/zinc/89/16/05/562891605.db2.gz BAPGGAXXVLKZHB-SUNMMQDUSA-N 1 0 589.865 6.319 1 30 KKEFRO CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H]([NH2+][C@H]2CCc3cc(-c4cccc(C#N)c4)ccc32)C1 ZINC000299860388 562892958 /nfs/dbraw/zinc/89/29/58/562892958.db2.gz JFVDXTVXVHCKNR-LLISZCHOSA-N 1 0 571.687 7.601 1 30 KKEFRO O=C(CCCCCC[N@@H+]1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299868088 562895018 /nfs/dbraw/zinc/89/50/18/562895018.db2.gz ZIPPYYQACBCRLZ-ZZXKWVIFSA-N 1 0 501.631 5.484 1 30 KKEFRO 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)CC[NH+](C)C ZINC000299870535 562895474 /nfs/dbraw/zinc/89/54/74/562895474.db2.gz WIONGVWNIASUQO-KANAAYPNSA-N 1 0 596.897 6.775 1 30 KKEFRO Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5[C@@H](CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084224 562896882 /nfs/dbraw/zinc/89/68/82/562896882.db2.gz QZKUUTWEUPOQOZ-GCJKJVERSA-N 1 0 567.465 6.270 1 30 KKEFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000473114013 562898842 /nfs/dbraw/zinc/89/88/42/562898842.db2.gz LGMFOWMQZIMPCH-PSHFJSLNSA-N 1 0 510.739 6.134 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473156142 562902475 /nfs/dbraw/zinc/90/24/75/562902475.db2.gz SPMFYUMENBPTJV-LJAQVGFWSA-N 1 0 653.784 5.341 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473248647 562905061 /nfs/dbraw/zinc/90/50/61/562905061.db2.gz PNELRAOCEOQJMK-HXPUERGNSA-N 1 0 645.863 8.037 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(C)[C@@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653781848 562912176 /nfs/dbraw/zinc/91/21/76/562912176.db2.gz XVGYQBLNWUEULF-IOWSJCHKSA-N 1 0 572.527 5.157 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(C)[C@@H]13)cn2CC(=O)c1ccc2ccccc2c1 ZINC000653783682 562912239 /nfs/dbraw/zinc/91/22/39/562912239.db2.gz JYUDJYHBBVDYFQ-OIDHKYIRSA-N 1 0 543.691 5.548 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(C)[C@@H]13)cn2CC(=O)c1ccc2ccccc2c1 ZINC000653783686 562912254 /nfs/dbraw/zinc/91/22/54/562912254.db2.gz JYUDJYHBBVDYFQ-PXLJZGITSA-N 1 0 543.691 5.548 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(C)[C@H]13)cn2CC(=O)c1ccc2ccccc2c1 ZINC000653783680 562912269 /nfs/dbraw/zinc/91/22/69/562912269.db2.gz JYUDJYHBBVDYFQ-GPOMZPHUSA-N 1 0 543.691 5.548 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790476 562912625 /nfs/dbraw/zinc/91/26/25/562912625.db2.gz IYFNMYVSTJNCEG-ROJLCIKYSA-N 1 0 584.538 5.266 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791988 562912697 /nfs/dbraw/zinc/91/26/97/562912697.db2.gz WKSVJMPJWWICPU-GPOMZPHUSA-N 1 0 620.571 6.111 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791991 562912700 /nfs/dbraw/zinc/91/27/00/562912700.db2.gz WKSVJMPJWWICPU-OIDHKYIRSA-N 1 0 620.571 6.111 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21 ZINC000653850090 562915445 /nfs/dbraw/zinc/91/54/45/562915445.db2.gz MTXKCUBGCBAAFD-UHFFFAOYSA-N 1 0 504.674 6.475 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(CCCc2ccccc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653861828 562916033 /nfs/dbraw/zinc/91/60/33/562916033.db2.gz UZFCNSRGNUWCND-PKEWHSBVSA-N 1 0 537.708 5.665 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](C[C@@H]2C=Cc3cc4ccc(CC=O)cc4cc3[C@H]2CCCCCC[C@H](C=O)CCCO)NC2=[NH+]CC=C2)N1 ZINC000085510008 565133954 /nfs/dbraw/zinc/13/39/54/565133954.db2.gz HLIZPSIZXPKALF-KBPHRNRISA-N 1 0 680.870 5.908 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@H]1CC#CC[C@H](C)CC[C@H]2[C@H]2C[C@H](C=C[C@@H]2OC)[C@H]1NC(N)=[NH2+] ZINC000085624928 565157869 /nfs/dbraw/zinc/15/78/69/565157869.db2.gz AOLIYLOLOOLJBI-UQWZJTENSA-N 1 0 639.881 6.699 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)=O)[C@H](CCCNC(N)=[NH2+])COC2CCCCC2)c1 ZINC000085625092 565158234 /nfs/dbraw/zinc/15/82/34/565158234.db2.gz SBZSRUFOTGIVOF-CADAPQQQSA-N 1 0 611.868 7.044 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)=O)CCO ZINC000085624971 565158248 /nfs/dbraw/zinc/15/82/48/565158248.db2.gz FOQJQDHBLUSURJ-PVEJJTADSA-N 1 0 623.835 5.073 1 30 biogenic,in-vitro KKEFRO COC[C@H]1[C@H](CCNC(N)=[NH2+])C=C2CC[C@@H](C)C[C@H]2[C@@H]1c1cc(CCC(=O)C=CCCC2CCCC2)cc(OC2CCCC2)c1O ZINC000085625000 565158295 /nfs/dbraw/zinc/15/82/95/565158295.db2.gz GQOYVGRARDCFSC-NWPVMFNTSA-N 1 0 633.918 7.744 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])[C@H]1C=C[C@@H](OC)[C@H](C1)[C@@H]2CCC(C)=O ZINC000085624991 565158322 /nfs/dbraw/zinc/15/83/22/565158322.db2.gz KSSALXABZDWSNI-IOQIHJQTSA-N 1 0 603.804 5.629 1 30 biogenic,in-vitro KKEFRO COC[C@@H]1CC[C@@H](NC(N)=[NH2+])CC#Cc2c(CCC(=O)C=CCCC3CCCC3)cc(OC3CCCC3)c(O)c2[C@@H]1CCC(C)C ZINC000085625009 565158332 /nfs/dbraw/zinc/15/83/32/565158332.db2.gz LTFHJSMCJZTLTP-LHGZAZHMSA-N 1 0 633.918 7.702 1 30 biogenic,in-vitro KKEFRO COc1cc([C@@H]2CC(=O)C[C@@]3(O)CC[C@]45CCC[C@@H]6C=Cc7cc(O)c(O)cc7[C@@]64[C@H]3[C@H](C#C[C@@H]2Cc2ccccc2)C[NH2+]5)ccc1O ZINC000085626037 565159502 /nfs/dbraw/zinc/15/95/02/565159502.db2.gz XQVJUCKEBQMVRT-BEDNGGRLSA-N 1 0 645.796 5.985 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C(=O)C[C@H](CCNC(N)=[NH2+])[C@H]2CCC(C)C)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627457 565160258 /nfs/dbraw/zinc/16/02/58/565160258.db2.gz MVZGNRLBKQIWAQ-ONKLPUJUSA-N 1 0 644.898 5.726 1 30 biogenic,in-vitro KKEFRO CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2c[nH+]c(N)cc2CCc2cccc(CCc3ccccc3)c2)CCCC1 ZINC000085630502 565163152 /nfs/dbraw/zinc/16/31/52/565163152.db2.gz WWMPXTTWHYGJKI-QZQOTICOSA-N 1 0 686.937 9.612 1 30 biogenic,in-vitro KKEFRO CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000001640644 717088499 /nfs/dbraw/zinc/08/84/99/717088499.db2.gz JOXLPFKVQUAPFD-WPHVRQCOSA-N 1 0 514.300 6.813 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000044305501 717129474 /nfs/dbraw/zinc/12/94/74/717129474.db2.gz ALMJCGGZFLDJGR-ZGIBFIJWSA-O 1 0 550.805 5.400 1 30 KKEFRO C=C[C@@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000169346426 717155965 /nfs/dbraw/zinc/15/59/65/717155965.db2.gz QVGBTFSFWBDYCG-YWRUNAFVSA-N 1 0 522.463 5.333 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253673323 717167459 /nfs/dbraw/zinc/16/74/59/717167459.db2.gz QNWNXTPVUIEJEZ-LGIDYLFGSA-N 1 0 557.799 7.492 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@@+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000254005483 717169578 /nfs/dbraw/zinc/16/95/78/717169578.db2.gz DMYVLBXBDYFNPK-DFUITMLUSA-N 1 0 605.864 7.443 1 30 KKEFRO C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H]([C@H](O)NC(=[NH2+])NC)C1 ZINC000085546975 291893215 /nfs/dbraw/zinc/89/32/15/291893215.db2.gz DMTMRPZKVBMMCR-MCCGLLIGSA-N 1 0 571.847 5.238 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@@H](Cc4cc(O)cc(O)c4)NC(=[NH2+])NC)CC3)s2)s1 ZINC000085592331 291898016 /nfs/dbraw/zinc/89/80/16/291898016.db2.gz YQUCDOUFYFBWPA-MTNXOHHFSA-N 1 0 521.708 5.603 1 30 biogenic,in-vitro KKEFRO CCCCC[C@@H]1C(=O)C[C@@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@H]2C[NH2+][C@H]3CCC[C@@H]4C=Cc5cc(O)c(O)cc5[C@@]43[C@@H]2[C@H]1O ZINC000150348227 291929494 /nfs/dbraw/zinc/92/94/94/291929494.db2.gz MITRMCUYPDKXSK-IAGBFCLQSA-N 1 0 719.919 6.750 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)[C@H](C)CCCC(C)C)cc(OC)c1O ZINC000085597065 291950415 /nfs/dbraw/zinc/95/04/15/291950415.db2.gz STBLKIKFFUIIEJ-GELCNJBASA-N 1 0 539.717 6.060 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cccc(CCCC[C@@H]2C=C[C@@]3(CC(=O)CCc4ccc(OC)c(c4)OCc4ccc5c(ccc(O)c5CC#CO3)c4)CC2)c1 ZINC000085596043 291950866 /nfs/dbraw/zinc/95/08/66/291950866.db2.gz QZVHLXPKMIFOQQ-NJWQRWAZSA-N 1 0 685.865 8.242 1 30 biogenic,in-vitro KKEFRO COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)c(Cc2c[nH+]c(N)cc2CCc2ccccc2)cc1O ZINC000085630676 291967240 /nfs/dbraw/zinc/96/72/40/291967240.db2.gz LAYLWWRXCYSGFO-GHVJWSGMSA-N 1 0 618.818 8.269 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35C[C@@H]([C@H](O)CO)[C@@](CCCCC)(C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592280 517346232 /nfs/dbraw/zinc/34/62/32/517346232.db2.gz ZTPFECISOVROOS-UMQHWFMQSA-N 1 0 799.116 7.372 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@H]1CC#CC[C@H](C)CC[C@H]2[C@H]2C[C@H](C=C[C@@H]2OC)[C@H]1NC(N)=[NH2+])CO ZINC000085624848 517542427 /nfs/dbraw/zinc/54/24/27/517542427.db2.gz QHDYZKDXENARLE-MELDPUHSSA-N 1 0 669.907 6.062 1 30 biogenic,in-vitro KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@@H](C)CO ZINC000003916403 561684984 /nfs/dbraw/zinc/68/49/84/561684984.db2.gz TXPQYEZOXGNXCS-DQTFBVGBSA-N 1 0 544.527 5.696 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cnc3ccccc32)c2ccccc2)CC1 ZINC000003966491 561691730 /nfs/dbraw/zinc/69/17/30/561691730.db2.gz YQWSBFBPYMXNID-NDEPHWFRSA-N 1 0 567.690 6.408 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(CC(C)(C)O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003979461 561692298 /nfs/dbraw/zinc/69/22/98/561692298.db2.gz ZOWPPIOEPFAGCI-RUEZRPTRSA-N 1 0 715.550 6.912 1 30 KKEFRO C[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000003987151 561692934 /nfs/dbraw/zinc/69/29/34/561692934.db2.gz GMWCXTSFJIOEQL-PMERELPUSA-N 1 0 533.503 6.412 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCCC[N@@H+]4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559847 561719694 /nfs/dbraw/zinc/71/96/94/561719694.db2.gz QSBWHISTPSABIV-MRXNPFEDSA-N 1 0 501.414 6.037 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(CC[N@H+]3CC[C@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000013648107 561722795 /nfs/dbraw/zinc/72/27/95/561722795.db2.gz GWJDUOBMDIOPJP-QHCPKHFHSA-N 1 0 512.507 5.488 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC(c3c(C)cccc3C)c3c(C)cccc3C)CC2)n1 ZINC000013650733 561722993 /nfs/dbraw/zinc/72/29/93/561722993.db2.gz JVTJIZVWBVLJGO-UHFFFAOYSA-N 1 0 525.745 5.692 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CC[NH2+]C3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000013981139 561735966 /nfs/dbraw/zinc/73/59/66/561735966.db2.gz RYPZVGLJDMWATJ-XMMPIXPASA-N 1 0 521.492 7.360 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090034 561736301 /nfs/dbraw/zinc/73/63/01/561736301.db2.gz JZRFXSAEGHAOFJ-XZWHSSHBSA-N 1 0 510.849 8.126 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014089830 561736328 /nfs/dbraw/zinc/73/63/28/561736328.db2.gz CIVBVFOJUWCBJR-KYJUHHDHSA-N 1 0 510.849 8.616 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090042 561736389 /nfs/dbraw/zinc/73/63/89/561736389.db2.gz ADBZQEHOWMTDKJ-XLJNKUFUSA-N 1 0 561.828 7.382 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000014191771 561737577 /nfs/dbraw/zinc/73/75/77/561737577.db2.gz FUOCNLBPSJDGTJ-UMSFTDKQSA-N 1 0 603.594 6.961 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236233 561738189 /nfs/dbraw/zinc/73/81/89/561738189.db2.gz NUXWOIMONMWDJY-ACHIHNKUSA-N 1 0 545.829 8.288 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236223 561738202 /nfs/dbraw/zinc/73/82/02/561738202.db2.gz GXEPSFVXTJGQOF-ROJLCIKYSA-N 1 0 561.828 7.525 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243689 561738399 /nfs/dbraw/zinc/73/83/99/561738399.db2.gz GNAZCLJLKVOHCZ-CONSDPRKSA-N 1 0 563.800 6.719 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC ZINC000014263527 561738779 /nfs/dbraw/zinc/73/87/79/561738779.db2.gz WSDSAPVSWKSSQL-UHFFFAOYSA-N 1 0 525.754 7.271 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCC[NH+]5CCC(O)CC5)cc4cc32)c(Cl)cc1Cl ZINC000014945440 561743124 /nfs/dbraw/zinc/74/31/24/561743124.db2.gz SHXDIAJEJCIDRW-UHFFFAOYSA-N 1 0 567.473 6.163 1 30 KKEFRO CC(C)[NH+]1CCC(O)(c2cncc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c2)CC1 ZINC000014977408 561752360 /nfs/dbraw/zinc/75/23/60/561752360.db2.gz WNCLPXGGXFSSNB-UHFFFAOYSA-N 1 0 579.507 6.995 1 30 KKEFRO CCCCCCC[N@@H+]1CC=C[C@@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000017577421 561756580 /nfs/dbraw/zinc/75/65/80/561756580.db2.gz QYOUFMBYHMPDAR-JHOUSYSJSA-N 1 0 528.712 7.358 3 30 KKEFRO CC[NH+](CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000017596129 561756823 /nfs/dbraw/zinc/75/68/23/561756823.db2.gz NITOLOILDPZALV-UMSFTDKQSA-N 1 0 576.734 5.243 3 30 KKEFRO COc1cc(Nc2c3sc(-c4cccc(CN5CC[NH+](C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357878 561761813 /nfs/dbraw/zinc/76/18/13/561761813.db2.gz LKFMKDARNQZUTE-UHFFFAOYSA-N 1 0 538.504 6.641 1 30 KKEFRO Brc1ccc([C@@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]cn2)c2ccccn2)cc1 ZINC000026179895 561771526 /nfs/dbraw/zinc/77/15/26/561771526.db2.gz NMVXWWTWMJPNFV-RUZDIDTESA-N 1 0 517.475 5.780 1 30 KKEFRO Clc1ccc([C@@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]cn2)c2ccccn2)cc1Cl ZINC000026179707 561771532 /nfs/dbraw/zinc/77/15/32/561771532.db2.gz SLTQGRIHHFWDEH-XMMPIXPASA-N 1 0 521.496 6.714 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258663 561775323 /nfs/dbraw/zinc/77/53/23/561775323.db2.gz AZJXZOMJEDHZHJ-RBFYMPOHSA-N 1 0 699.507 6.127 1 30 KKEFRO COc1ccc([C@](C#N)(CCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259947 561775451 /nfs/dbraw/zinc/77/54/51/561775451.db2.gz PHKCANZMBIZCFV-JGCGQSQUSA-N 1 0 546.733 6.769 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268865 561776873 /nfs/dbraw/zinc/77/68/73/561776873.db2.gz JYVYPARRHJQKSC-PSXMRANNSA-N 1 0 632.871 7.391 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[NH+]2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273479 561777548 /nfs/dbraw/zinc/77/75/48/561777548.db2.gz WSYQXCUIGUQRGH-JGCGQSQUSA-N 1 0 546.733 7.117 1 30 KKEFRO COc1ccc([C@](C#N)(Cc2cccc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273778 561777707 /nfs/dbraw/zinc/77/77/07/561777707.db2.gz NOHMNIUJOQDSKP-PSXMRANNSA-N 1 0 594.777 7.342 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273539 561777734 /nfs/dbraw/zinc/77/77/34/561777734.db2.gz OIGKAIXDCSOHFN-DIPNUNPCSA-N 1 0 640.850 7.426 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc4c(cc3C2)OCO4)Sc2ccc(C)cc2)cc1OC ZINC000026276942 561778436 /nfs/dbraw/zinc/77/84/36/561778436.db2.gz KZQQOVXXYYQZAR-JGCGQSQUSA-N 1 0 544.717 6.871 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026381253 561783452 /nfs/dbraw/zinc/78/34/52/561783452.db2.gz ORMFBQJKAWHTKC-TUAVJWHBSA-N 1 0 677.513 8.708 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388037 561784906 /nfs/dbraw/zinc/78/49/06/561784906.db2.gz AIAQAZVHKNKTDU-RUHSALIPSA-N 1 0 727.574 6.182 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026395546 561786783 /nfs/dbraw/zinc/78/67/83/561786783.db2.gz DHQPHHROSYZCMG-BKKMXZSBSA-N 1 0 713.547 6.200 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396530 561787126 /nfs/dbraw/zinc/78/71/26/561787126.db2.gz HCGLONGKSUMFIX-YPBWTSSOSA-N 1 0 683.521 6.620 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401939 561788632 /nfs/dbraw/zinc/78/86/32/561788632.db2.gz CTKCHHDEEFCGOT-ZZICDDFFSA-N 1 0 727.618 7.987 1 30 KKEFRO CCN(C/C(=N\OC)[C@H](CC[NH+]1CCC(n2c3ccccc3n(CC#N)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000026402879 561788912 /nfs/dbraw/zinc/78/89/12/561788912.db2.gz KKNABYYXFGGHEP-VJKLZRICSA-N 1 0 730.524 7.916 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000026664644 561810923 /nfs/dbraw/zinc/81/09/23/561810923.db2.gz PXSJHZDVAPTMRG-BHDXBOSCSA-N 1 0 582.701 5.740 1 30 KKEFRO Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817085 561820392 /nfs/dbraw/zinc/82/03/92/561820392.db2.gz KQTJSYVENWVUJJ-NOCHOARKSA-N 1 0 543.715 5.933 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cnc([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000026831717 561823118 /nfs/dbraw/zinc/82/31/18/561823118.db2.gz APUITEDEUGQVAF-RUZDIDTESA-N 1 0 562.627 5.163 1 30 KKEFRO CCOC(=O)CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026845922 561826524 /nfs/dbraw/zinc/82/65/24/561826524.db2.gz LUPDFQMYNBOGLB-XPXRSFDGSA-N 1 0 598.582 5.757 1 30 KKEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CC1 ZINC000026848881 561826921 /nfs/dbraw/zinc/82/69/21/561826921.db2.gz KHXJCLMSOWKPMR-BGABXYSRSA-N 1 0 547.925 5.442 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083076 561835429 /nfs/dbraw/zinc/83/54/29/561835429.db2.gz KVDRSZMCONOASG-OPBKRJIVSA-N 1 0 599.289 6.543 1 30 KKEFRO CC[N@H+](CC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083144 561835590 /nfs/dbraw/zinc/83/55/90/561835590.db2.gz HLSOCNWUFYVZPH-NIUAFPNCSA-N 1 0 550.914 5.811 1 30 KKEFRO CC[NH+](CC)CCCCCCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083871 561835791 /nfs/dbraw/zinc/83/57/91/561835791.db2.gz SUDWSBHKEIIOCM-JFUVUWBESA-N 1 0 560.997 8.300 1 30 KKEFRO CCCC[NH2+][C@@H](CC)CN=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083877 561835810 /nfs/dbraw/zinc/83/58/10/561835810.db2.gz GGZVITLYEKFQHE-GCUIZOBKSA-N 1 0 518.916 7.176 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/C1CCN(Cc3ccccc3)CC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089041 561836952 /nfs/dbraw/zinc/83/69/52/561836952.db2.gz GECULTCENNINHU-SVTQAFEWSA-N 1 0 580.050 7.095 1 30 KKEFRO CC[NH+](CC)CC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094398 561837689 /nfs/dbraw/zinc/83/76/89/561837689.db2.gz GSKGFFZWGVNVNJ-PYEKGPHISA-N 1 0 505.968 5.772 1 30 KKEFRO CC[NH+](CC)CC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094407 561837708 /nfs/dbraw/zinc/83/77/08/561837708.db2.gz GSKGFFZWGVNVNJ-VGLOAYCVSA-N 1 0 505.968 5.772 1 30 KKEFRO CCCC[NH2+][C@@H](CC)C/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098759 561838398 /nfs/dbraw/zinc/83/83/98/561838398.db2.gz GRISEQYIRIRORG-FADKWBLSSA-N 1 0 534.022 6.598 1 30 KKEFRO CCCC[NH2+][C@@H](CC)C/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098774 561838411 /nfs/dbraw/zinc/83/84/11/561838411.db2.gz GRISEQYIRIRORG-RMHZRDKWSA-N 1 0 534.022 6.598 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(CC(C)(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109350 561840993 /nfs/dbraw/zinc/84/09/93/561840993.db2.gz AMVRDBMMKMRVFU-PSXMRANNSA-N 1 0 647.838 7.174 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2cc(Br)ccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312220 561850895 /nfs/dbraw/zinc/85/08/95/561850895.db2.gz UDPFXOSIDIHUBD-MOADPPEFSA-N 1 0 711.553 8.644 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2cc(Br)ccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312217 561850929 /nfs/dbraw/zinc/85/09/29/561850929.db2.gz UDPFXOSIDIHUBD-WWUDGXSDSA-N 1 0 711.553 8.644 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(C(N)=O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027314767 561851348 /nfs/dbraw/zinc/85/13/48/561851348.db2.gz JOXDVJMTPDTKHL-XMGMBJFZSA-N 1 0 675.682 6.980 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027317348 561851944 /nfs/dbraw/zinc/85/19/44/561851944.db2.gz CNNIPRDMDODXLC-XMMPIXPASA-N 1 0 622.597 6.152 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2c(F)cccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027322105 561852803 /nfs/dbraw/zinc/85/28/03/561852803.db2.gz CYODUILFLGQJTM-WWUDGXSDSA-N 1 0 650.647 8.020 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccc(O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027322755 561852989 /nfs/dbraw/zinc/85/29/89/561852989.db2.gz SNSNHGOUWRDCTI-NJEXOPANSA-N 1 0 678.682 7.595 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027327233 561853922 /nfs/dbraw/zinc/85/39/22/561853922.db2.gz SQCUQSFCCBSBQM-UHFFFAOYSA-N 1 0 611.649 5.221 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CC1 ZINC000027518835 561862663 /nfs/dbraw/zinc/86/26/63/561862663.db2.gz KUJWYGAYGZNEMX-QLTSDVKISA-N 1 0 582.370 6.298 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3N)CC2)CC1 ZINC000027519842 561863283 /nfs/dbraw/zinc/86/32/83/561863283.db2.gz SIGNOFGQWWUQJS-JVCXMKTPSA-N 1 0 527.507 5.097 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(C)nc3C)CC2)CC1 ZINC000027520891 561863727 /nfs/dbraw/zinc/86/37/27/561863727.db2.gz UZJSKCQFXMKARM-FSRJSHLRSA-N 1 0 556.549 5.312 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553153 561868621 /nfs/dbraw/zinc/86/86/21/561868621.db2.gz MTGCTWAUNJMIJB-BKKMXZSBSA-N 1 0 682.533 8.201 1 30 KKEFRO CN(C/C(=N\OCC(=O)NO)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027881781 561889173 /nfs/dbraw/zinc/88/91/73/561889173.db2.gz BYIHDKGDBKWQLV-XSRIESPESA-N 1 0 701.479 5.901 1 30 KKEFRO C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027904117 561891346 /nfs/dbraw/zinc/89/13/46/561891346.db2.gz SCPYGOGAZGCOKB-AZOLFHAMSA-N 1 0 703.551 9.264 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccco4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028111941 561903157 /nfs/dbraw/zinc/90/31/57/561903157.db2.gz RDZCSFHYEHBJON-VMPITWQZSA-N 1 0 546.027 6.130 1 30 KKEFRO C=C(C[NH+](C)C)C(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000028113340 561903354 /nfs/dbraw/zinc/90/33/54/561903354.db2.gz GMUFWWACMCRWGR-UHFFFAOYSA-N 1 0 556.066 6.537 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncccn4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028113743 561903540 /nfs/dbraw/zinc/90/35/40/561903540.db2.gz JUXPIUCKZXFRKA-GQCTYLIASA-N 1 0 546.056 5.510 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc5ccccc5c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028122410 561904557 /nfs/dbraw/zinc/90/45/57/561904557.db2.gz ULMZSUGIZVDJDK-JXMROGBWSA-N 1 0 606.126 7.691 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121623 561904566 /nfs/dbraw/zinc/90/45/66/561904566.db2.gz UTHCWAKCUYYOJY-AATRIKPKSA-N 1 0 592.046 6.816 1 30 KKEFRO CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122892 561904590 /nfs/dbraw/zinc/90/45/90/561904590.db2.gz AITHPZKEMCVCDZ-UHFFFAOYSA-N 1 0 605.726 6.509 1 30 in-vivo KKEFRO 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 561907910 /nfs/dbraw/zinc/90/79/10/561907910.db2.gz YFIFXXYJJRIEKS-AXPNXWCZSA-N 1 0 625.766 5.900 1 30 KKEFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028239501 561910224 /nfs/dbraw/zinc/91/02/24/561910224.db2.gz NIVAWDGDMCIAKU-JLHYYAGUSA-N 1 0 504.634 5.178 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(OC)cc3)n2)ccc1OC ZINC000028254362 561911274 /nfs/dbraw/zinc/91/12/74/561911274.db2.gz GDLWYHCIMYTVTG-UHFFFAOYSA-N 1 0 517.556 5.156 1 30 KKEFRO O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(=[NH+]C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000028372355 561918643 /nfs/dbraw/zinc/91/86/43/561918643.db2.gz NMOWMIYPBSOAOQ-UHFFFAOYSA-N 1 0 592.615 6.884 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000028467757 561926481 /nfs/dbraw/zinc/92/64/81/561926481.db2.gz GRQMCEOLOUOYLX-UHFFFAOYSA-N 1 0 536.573 7.296 1 30 KKEFRO COc1cc(Nc2c3sc(-c4coc(CN5CC[NH2+]CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028525509 561931345 /nfs/dbraw/zinc/93/13/45/561931345.db2.gz DCXNWCZVTCHZKT-UHFFFAOYSA-N 1 0 514.438 5.892 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+]2CCCCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649892 561945635 /nfs/dbraw/zinc/94/56/35/561945635.db2.gz GHFDPFRZZCLUFP-ZLZBJJAKSA-N 1 0 509.069 6.571 1 30 KKEFRO CC(=O)Nc1nc([C@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702741 561947199 /nfs/dbraw/zinc/94/71/99/561947199.db2.gz KWKOKANAOOZMKQ-QHCPKHFHSA-N 1 0 631.618 5.891 1 30 KKEFRO COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704522 561948734 /nfs/dbraw/zinc/94/87/34/561948734.db2.gz VJVGNLWFBAMJAU-UHFFFAOYSA-N 1 0 574.656 6.377 1 30 KKEFRO N#Cc1ccc(C[NH+]2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1 ZINC000028824664 561969842 /nfs/dbraw/zinc/96/98/42/561969842.db2.gz WYYWZHFAMLRDTM-UHFFFAOYSA-N 1 0 539.627 5.376 1 30 KKEFRO Cc1ccc(C[NH+]2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)C)CC2)cc1 ZINC000028874271 561975119 /nfs/dbraw/zinc/97/51/19/561975119.db2.gz AKAAKXSPGNFTCK-UHFFFAOYSA-N 1 0 508.710 6.756 1 30 KKEFRO CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CC[NH+](Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1 ZINC000028874439 561975237 /nfs/dbraw/zinc/97/52/37/561975237.db2.gz JQQNLWJEKGFILV-UHFFFAOYSA-N 1 0 652.836 6.623 1 30 KKEFRO N#Cc1cc(-c2ccccc2)c(-c2ccc(C[NH+]3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl ZINC000029127015 561999380 /nfs/dbraw/zinc/99/93/80/561999380.db2.gz LUUUTKDUZFFBKA-UHFFFAOYSA-N 1 0 520.036 6.421 1 30 KKEFRO C=CC[NH2+]C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2 ZINC000029127763 562000216 /nfs/dbraw/zinc/00/02/16/562000216.db2.gz QNOZPUFXCQQOPD-PMERELPUSA-N 1 0 534.701 5.105 1 30 KKEFRO CO/N=C(\COCc1cc(OC)c(OC)c(OC)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226887 562008433 /nfs/dbraw/zinc/00/84/33/562008433.db2.gz OAHGORGEEUCBAK-KUCARPNJSA-N 1 0 631.597 6.696 1 30 KKEFRO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCc2ccc(F)c(F)c2F)cc1 ZINC000029130191 562002410 /nfs/dbraw/zinc/00/24/10/562002410.db2.gz BVZZQNZVAJXFFB-UHFFFAOYSA-N 1 0 555.000 6.313 1 30 KKEFRO CO/N=C(\COCc1cc(C)cc(C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228033 562008752 /nfs/dbraw/zinc/00/87/52/562008752.db2.gz JSYXGDWNKVWMQZ-RATKAZRESA-N 1 0 569.573 7.287 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)cc(OC)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029232136 562009401 /nfs/dbraw/zinc/00/94/01/562009401.db2.gz HPNPIPKYYHLBEB-BJQJZRBTSA-N 1 0 628.597 6.243 1 30 KKEFRO N#Cc1ccccc1C[C@@H](C(=O)[O-])[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000034026667 562038090 /nfs/dbraw/zinc/03/80/90/562038090.db2.gz WCXUWQZNCRRRDD-SANMLTNESA-N 1 0 516.469 5.116 1 30 KKEFRO CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)n1 ZINC000034801604 562041225 /nfs/dbraw/zinc/04/12/25/562041225.db2.gz FKDJBADMHRTTEX-HKBQPEDESA-N 1 0 592.831 6.775 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1 ZINC000034802511 562042040 /nfs/dbraw/zinc/04/20/40/562042040.db2.gz LGZQUBMIKNEYAS-UHFFFAOYSA-N 1 0 596.922 9.687 1 30 KKEFRO C[C@@H](O)[C@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034804304 562043081 /nfs/dbraw/zinc/04/30/81/562043081.db2.gz GAFLHZZCALHMLM-MWTRTKDXSA-N 1 0 534.516 5.746 1 30 KKEFRO CCCCCCCCS(=O)(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184728 562050397 /nfs/dbraw/zinc/05/03/97/562050397.db2.gz ULHQGMNUDAHQAP-JOCHJYFZSA-N 1 0 530.710 5.140 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl ZINC000036284655 562053302 /nfs/dbraw/zinc/05/33/02/562053302.db2.gz GDKSAZLODYQUIN-QGZVFWFLSA-N 1 0 539.921 5.582 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1cccc(C(F)(F)F)c1F)N1CCC([NH+]2CCCCC2)CC1 ZINC000036323941 562055305 /nfs/dbraw/zinc/05/53/05/562055305.db2.gz WSPLCAUPQZBNRC-XMMPIXPASA-N 1 0 627.567 7.232 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH2+]Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324399 562055383 /nfs/dbraw/zinc/05/53/83/562055383.db2.gz HYZLLOJCJGJTLA-AMKSYCFISA-N 1 0 526.496 7.441 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324453 562055516 /nfs/dbraw/zinc/05/55/16/562055516.db2.gz NWGYXBHPLFBXGE-LMIIYESCSA-N 1 0 534.516 6.276 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324462 562055546 /nfs/dbraw/zinc/05/55/46/562055546.db2.gz BBCKQZTZCGMHOM-NUYCEAJWSA-N 1 0 576.553 6.046 1 30 KKEFRO CCCCCCCN(CC[N@H+](C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330798 562055939 /nfs/dbraw/zinc/05/59/39/562055939.db2.gz VNKSKEFWZZAVHU-UHFFFAOYSA-N 1 0 605.799 8.550 1 30 KKEFRO CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1 ZINC000036331675 562056781 /nfs/dbraw/zinc/05/67/81/562056781.db2.gz HVZAPNYMFYFAHP-UHFFFAOYSA-N 1 0 584.931 9.462 1 30 KKEFRO C[C@H](O)[NH+]1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351633 562058771 /nfs/dbraw/zinc/05/87/71/562058771.db2.gz TVYAGYAFMIHBHE-FQEVSTJZSA-N 1 0 549.502 5.658 1 30 KKEFRO C[NH+]1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351636 562058815 /nfs/dbraw/zinc/05/88/15/562058815.db2.gz YKUSARKBLWKFGR-UHFFFAOYSA-N 1 0 519.476 5.950 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351737 562059189 /nfs/dbraw/zinc/05/91/89/562059189.db2.gz WLEPXFAEZWYFFN-MGBGTMOVSA-N 1 0 570.568 7.630 1 30 KKEFRO C[NH+]1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351846 562059343 /nfs/dbraw/zinc/05/93/43/562059343.db2.gz FDFYFTBGFUDWBI-RSYZWFLXSA-N 1 0 523.512 5.306 1 30 KKEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F ZINC000037008923 562061607 /nfs/dbraw/zinc/06/16/07/562061607.db2.gz LZHNXTZICCTVCO-DNVCBOLYSA-N 1 0 633.437 5.838 1 30 KKEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F ZINC000037008924 562061638 /nfs/dbraw/zinc/06/16/38/562061638.db2.gz LZHNXTZICCTVCO-BEFAXECRSA-N 1 0 633.437 5.838 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN5CC[NH+](C)CC5)n4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858223 562061756 /nfs/dbraw/zinc/06/17/56/562061756.db2.gz VVGAJRGGBSETMW-UHFFFAOYSA-N 1 0 587.511 5.716 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1 ZINC000038157301 562068603 /nfs/dbraw/zinc/06/86/03/562068603.db2.gz QMVRPAJQEHCXEA-SZAHLOSFSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1csc[n+]1C)C(C)=O)OC ZINC000038157225 562068633 /nfs/dbraw/zinc/06/86/33/562068633.db2.gz SELVEFZNWKWKGK-GDLZYMKVSA-O 1 0 598.871 7.060 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1csc[n+]1CC)C(C)=O)OC ZINC000038157215 562068640 /nfs/dbraw/zinc/06/86/40/562068640.db2.gz JQDOHSOAHIHWNS-SSEXGKCCSA-O 1 0 612.898 7.543 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157310 562068693 /nfs/dbraw/zinc/06/86/93/562068693.db2.gz YCMUQJBDFXBYEM-VTIYRKAUSA-N 1 0 620.852 6.530 1 30 KKEFRO CCCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157360 562068790 /nfs/dbraw/zinc/06/87/90/562068790.db2.gz OMKBLZLUKJRMIL-XLJNKUFUSA-N 1 0 552.886 8.922 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COCCCCCC[n+]2ccsc2)CO1 ZINC000038157445 562069049 /nfs/dbraw/zinc/06/90/49/562069049.db2.gz BTGUHHYBFTWBLP-IOWSJCHKSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157457 562069144 /nfs/dbraw/zinc/06/91/44/562069144.db2.gz WHOOEYKVSVXQEA-URLMMPGGSA-N 1 0 535.746 5.938 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](CC3CC3)CC4)cc2)c1 ZINC000038157834 562069565 /nfs/dbraw/zinc/06/95/65/562069565.db2.gz LDNCQUAOPIRLNF-WJOKGBTCSA-N 1 0 544.596 7.441 1 30 KKEFRO CN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CC[NH+](C2CCCC2)CC1 ZINC000038157912 562069903 /nfs/dbraw/zinc/06/99/03/562069903.db2.gz MSJFHHISKJEGQB-UHFFFAOYSA-N 1 0 578.654 7.187 1 30 KKEFRO CCCCCCCCCCCCCCOc1c(C)cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C ZINC000038159121 562070282 /nfs/dbraw/zinc/07/02/82/562070282.db2.gz GWIIHIPFJJLXRF-UHFFFAOYSA-N 1 0 577.899 9.642 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C ZINC000038159123 562070322 /nfs/dbraw/zinc/07/03/22/562070322.db2.gz SIHPEZPWJHIURS-UHFFFAOYSA-O 1 0 591.926 9.700 1 30 KKEFRO Cc1ccccc1NC(=[NH2+])N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000040449835 562076980 /nfs/dbraw/zinc/07/69/80/562076980.db2.gz SZBLGDZLRKZIKN-HJJIEHGPSA-N 1 0 517.846 9.132 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)OC)ccc2ccccc21 ZINC000040874666 562081892 /nfs/dbraw/zinc/08/18/92/562081892.db2.gz BLRHVOMFSOHPBE-AREMUKBSSA-N 1 0 526.633 5.390 1 30 KKEFRO Cc1cc2c(cc1OCCC[N@H+]1C[C@H](C)C[C@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040891627 562082761 /nfs/dbraw/zinc/08/27/61/562082761.db2.gz HSAXWQYNUDKUQV-HDICACEKSA-N 1 0 500.672 6.097 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCCC4)c(OC)cc32)cc1Cl ZINC000042803643 562088350 /nfs/dbraw/zinc/08/83/50/562088350.db2.gz BNOJNRVQAOXPTH-UHFFFAOYSA-N 1 0 591.181 7.361 1 30 KKEFRO COc1cc(CCC(=O)C=C[C@H](Cc2cc(NC(=[NH2+])NC3CCCCC3)c(O)c(OC)c2)C(C)C)ccc1O ZINC000085597104 560063074 /nfs/dbraw/zinc/06/30/74/560063074.db2.gz CJYBJMRMKIALBQ-HJSOSKBTSA-N 1 0 537.701 5.957 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cccc(O)c4)NC(=[NH2+])NC)CC34CCCC4)s2)s1 ZINC000085592336 560065850 /nfs/dbraw/zinc/06/58/50/560065850.db2.gz KEYGBPHWSGDYTQ-HDYLNDSGSA-N 1 0 559.801 7.068 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CC[C@H](CCC[C@H](O)CCCCCCO)c1ccc2ccccc2c1)NC1=[NH+]CC=C1 ZINC000085510204 560074042 /nfs/dbraw/zinc/07/40/42/560074042.db2.gz WKVDSDOYPNAMIX-RQZIWAIASA-N 1 0 576.762 5.057 1 30 biogenic,in-vitro KKEFRO CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043100665 562645893 /nfs/dbraw/zinc/64/58/93/562645893.db2.gz OTCSJLJCIKPFHU-KGJXWXEFSA-N 1 0 606.892 7.479 1 30 KKEFRO CCCCCCCCCCCCCCCC[C@@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100526 562645929 /nfs/dbraw/zinc/64/59/29/562645929.db2.gz OUZBWMKMLDXBMK-UUWRZZSWSA-N 1 0 546.884 8.725 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCc6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043132174 562646352 /nfs/dbraw/zinc/64/63/52/562646352.db2.gz NWTSKFFYRKGTAR-CIKSYDIPSA-N 1 0 561.895 8.543 1 30 KKEFRO CN(C[C@H](c1ccc(F)c(F)c1)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043381961 562648129 /nfs/dbraw/zinc/64/81/29/562648129.db2.gz NOHRTVMCKQCAFV-AREMUKBSSA-N 1 0 591.587 6.695 1 30 KKEFRO CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(NC(=O)CCCCC[n+]2ccccc2)cc1 ZINC000043380041 562648135 /nfs/dbraw/zinc/64/81/35/562648135.db2.gz NMXOTFTXRKPKPF-QIKUIUABSA-O 1 0 568.823 6.385 1 30 KKEFRO O=C1C(=Cc2ccc(-c3ccc4ccccc4c3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000043379949 562648152 /nfs/dbraw/zinc/64/81/52/562648152.db2.gz JTTHZULLRRHFEW-VUJLNTCWSA-N 1 0 555.674 6.039 1 30 KKEFRO CCCCCCC/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043860542 562651026 /nfs/dbraw/zinc/65/10/26/562651026.db2.gz YFHBPESNDAPUOK-OCSYKJHCSA-N 1 0 504.980 7.401 1 30 KKEFRO CCCCCCC/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043860540 562651047 /nfs/dbraw/zinc/65/10/47/562651047.db2.gz YFHBPESNDAPUOK-GOTVHDSGSA-N 1 0 504.980 7.401 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043860594 562651049 /nfs/dbraw/zinc/65/10/49/562651049.db2.gz UHNXDCFIRUWHMZ-SDPIAUFMSA-N 1 0 557.813 5.831 1 30 KKEFRO CC(C)C1CC[NH+](C2CCN([C@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043910936 562651198 /nfs/dbraw/zinc/65/11/98/562651198.db2.gz QLEPFRNUYGSALD-MUUNZHRXSA-N 1 0 619.641 7.235 1 30 KKEFRO CCCCCCCCCCOCCCCCCO[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000044201853 562652559 /nfs/dbraw/zinc/65/25/59/562652559.db2.gz OFEACZZUVIJWJJ-VEEOACQBSA-N 1 0 563.800 6.576 1 30 KKEFRO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000044352330 562655114 /nfs/dbraw/zinc/65/51/14/562655114.db2.gz NDDILJOFOANMKC-GJTAXJSXSA-N 1 0 507.744 5.440 1 30 KKEFRO CCNC(=O)O[C@@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044387299 562656044 /nfs/dbraw/zinc/65/60/44/562656044.db2.gz IYINYGZMZPUBOK-FPOVZHCZSA-N 1 0 566.058 5.635 1 30 KKEFRO N#Cc1cccc(-c2cccc(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)c1 ZINC000045167771 562658090 /nfs/dbraw/zinc/65/80/90/562658090.db2.gz OPSYTPRTQCKNFF-UHFFFAOYSA-N 1 0 502.662 5.876 1 30 KKEFRO N#Cc1cncc(-c2nc3c(cccc3N3CCC(Cc4ccccc4)CC3)n2CC[NH2+]Cc2ccccc2)c1 ZINC000045168795 562658158 /nfs/dbraw/zinc/65/81/58/562658158.db2.gz CQWSGHYZJCEXNV-UHFFFAOYSA-N 1 0 526.688 6.219 1 30 KKEFRO C=CC[NH+]1CCC(N(Cc2cccc(Oc3ccccc3)c2)C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000045187679 562658256 /nfs/dbraw/zinc/65/82/56/562658256.db2.gz OBLQTHVPCNRQMM-UHFFFAOYSA-N 1 0 516.685 7.290 1 30 KKEFRO N#Cc1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4nnc(-c5cccc6ccccc65)o4)cc3)CC2)cc1 ZINC000045302597 562660705 /nfs/dbraw/zinc/66/07/05/562660705.db2.gz VPAVFUDHJJFJQB-UHFFFAOYSA-N 1 0 513.601 5.823 1 30 KKEFRO COc1ccc(OC)c(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)c1 ZINC000045324574 562661213 /nfs/dbraw/zinc/66/12/13/562661213.db2.gz DMYPENUCFBORSK-NTEUORMPSA-N 1 0 501.671 6.593 1 30 KKEFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C(=C\c4ccc(C#N)cc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1 ZINC000048308951 562663172 /nfs/dbraw/zinc/66/31/72/562663172.db2.gz OGBKECKONKXETF-CPOYULECSA-N 1 0 608.742 6.637 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21 ZINC000049605580 562666038 /nfs/dbraw/zinc/66/60/38/562666038.db2.gz ZBBINTWILZSHPZ-UHFFFAOYSA-N 1 0 633.743 6.369 1 30 KKEFRO N#Cc1ccc2c(c1)C[N@H+](C1CCC(NC(=O)/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)CCC2 ZINC000049605826 562666403 /nfs/dbraw/zinc/66/64/03/562666403.db2.gz SDLOVUWTWAVTPL-ONNFQVAWSA-N 1 0 535.532 6.485 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000049626706 562667295 /nfs/dbraw/zinc/66/72/95/562667295.db2.gz VISMLFDYDFUNFZ-YRNVUSSQSA-N 1 0 574.549 7.359 1 30 KKEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049639923 562667802 /nfs/dbraw/zinc/66/78/02/562667802.db2.gz PIARWSPEDHQQNY-KGJPBKFJSA-N 1 0 702.774 6.022 1 30 KKEFRO O=S(=O)(N=C(NCCCCNc1c2ccccc2[nH+]c2c1CCCC2)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000049694679 562669631 /nfs/dbraw/zinc/66/96/31/562669631.db2.gz DFQGASIMGBFSOR-UUWRZZSWSA-N 1 0 725.746 8.451 1 30 KKEFRO CCCCCCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCCN1CC[NH+](C)CC1)C2=O ZINC000049761905 562676220 /nfs/dbraw/zinc/67/62/20/562676220.db2.gz ZFSDCFXXDBECLI-UHFFFAOYSA-N 1 0 520.762 6.406 1 30 KKEFRO [NH3+]CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049766678 562677192 /nfs/dbraw/zinc/67/71/92/562677192.db2.gz IYXBBZDPTBHPNS-NRFANRHFSA-N 1 0 530.440 6.388 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCCCCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049785026 562683893 /nfs/dbraw/zinc/68/38/93/562683893.db2.gz PYCPJIWELLKLKR-ZRDIBKRKSA-N 1 0 611.614 8.640 1 30 KKEFRO CN(C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)c1cccnc1 ZINC000049785936 562684165 /nfs/dbraw/zinc/68/41/65/562684165.db2.gz OGXPPOYMNJGVMW-LQNQUEJISA-N 1 0 628.693 5.503 1 30 KKEFRO CCO[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000049881736 562691114 /nfs/dbraw/zinc/69/11/14/562691114.db2.gz SFLDOYMGTGAPKO-TZIWHRDSSA-N 1 0 523.033 5.925 1 30 KKEFRO COC(=O)C[C@@H]1c2ccccc2[NH+]=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCNC(=O)OC(C)(C)C ZINC000049933043 562694858 /nfs/dbraw/zinc/69/48/58/562694858.db2.gz HMTFDPAABQXYFW-GDLZYMKVSA-N 1 0 556.707 7.068 1 30 KKEFRO CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)/C=N/Cc1ccccc1 ZINC000049946819 562695648 /nfs/dbraw/zinc/69/56/48/562695648.db2.gz VQBOVJXLLFBIFJ-ROZDRFSSSA-N 1 0 603.892 6.474 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1 ZINC000053229146 562696623 /nfs/dbraw/zinc/69/66/23/562696623.db2.gz XIXZEORNMNADGH-UHFFFAOYSA-N 1 0 545.609 5.451 1 30 KKEFRO Cc1ccc(C(=O)Nc2cc(-n3cnc(C[NH+]4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053276462 562697093 /nfs/dbraw/zinc/69/70/93/562697093.db2.gz MTFOFJIZLSONJH-UHFFFAOYSA-N 1 0 568.603 6.095 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053294497 562697285 /nfs/dbraw/zinc/69/72/85/562697285.db2.gz CQKLZUWHJYAEJS-UHFFFAOYSA-N 1 0 532.566 5.787 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053313264 562697594 /nfs/dbraw/zinc/69/75/94/562697594.db2.gz RDCYNLGLVSUJKF-MHZLTWQESA-N 1 0 545.609 5.450 1 30 KKEFRO Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053313612 562697666 /nfs/dbraw/zinc/69/76/66/562697666.db2.gz MCFGKFVUYVDWJD-UHFFFAOYSA-N 1 0 531.582 5.061 1 30 KKEFRO Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1 ZINC000058559072 562699313 /nfs/dbraw/zinc/69/93/13/562699313.db2.gz RNKQHSLJQJTZDC-YLOQYSGWSA-N 1 0 669.778 5.458 1 30 KKEFRO C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058581549 562699804 /nfs/dbraw/zinc/69/98/04/562699804.db2.gz AKVCSRSRJFVZDW-JNLDGDHFSA-N 1 0 593.893 7.221 1 30 KKEFRO CCCCCCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000058582280 562699911 /nfs/dbraw/zinc/69/99/11/562699911.db2.gz CDKGNCVERYCQLF-UHFFFAOYSA-N 1 0 504.647 6.914 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@@H+](C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058582788 562699982 /nfs/dbraw/zinc/69/99/82/562699982.db2.gz BCFFSQJVHOEAAU-MWSYKCOMSA-N 1 0 598.134 6.260 1 30 KKEFRO COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c5c(cc(OCC6CC6)c4Br)C[NH2+][C@H](CO)C[C@@]532)cc1 ZINC000058592527 562700606 /nfs/dbraw/zinc/70/06/06/562700606.db2.gz WOAYDXMBHOUEQZ-GJEPMKPZSA-N 1 0 679.677 6.768 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000058592675 562700631 /nfs/dbraw/zinc/70/06/31/562700631.db2.gz IKLNNURAIFQORE-AREMUKBSSA-N 1 0 676.377 6.381 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000058685508 562701553 /nfs/dbraw/zinc/70/15/53/562701553.db2.gz WJCKGSXDUATLFL-GMAHTHKFSA-N 1 0 587.578 5.719 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c3ccccc3cc(Br)c21 ZINC000059796649 562702401 /nfs/dbraw/zinc/70/24/01/562702401.db2.gz WIUHUAXZNOIALG-GDLZYMKVSA-N 1 0 512.576 9.032 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064348970 562704756 /nfs/dbraw/zinc/70/47/56/562704756.db2.gz QTRBSYDTCOEJBJ-JNLDGDHFSA-N 1 0 577.894 8.248 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CCCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064361631 562704803 /nfs/dbraw/zinc/70/48/03/562704803.db2.gz GHATZJIMAAYKNO-SANMLTNESA-N 1 0 550.481 5.776 1 30 KKEFRO CO/N=C/c1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[NH+](C(C)C)C(C)C)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064416984 562705048 /nfs/dbraw/zinc/70/50/48/562705048.db2.gz AMRCVMXHDLSWKR-XANOGDBWSA-N 1 0 543.127 6.923 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000064491921 562705946 /nfs/dbraw/zinc/70/59/46/562705946.db2.gz FYELBWLBZNSANX-SNUWEPMUSA-N 1 0 528.528 6.723 1 30 KKEFRO Cc1cc(Cl)c(OCCOc2ccc(C[C@@H](C[NH3+])c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1 ZINC000064539229 562707481 /nfs/dbraw/zinc/70/74/81/562707481.db2.gz JRZLXZXPAQSKGI-NDEPHWFRSA-N 1 0 573.564 8.476 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[NH2+]C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540308 562707746 /nfs/dbraw/zinc/70/77/46/562707746.db2.gz GWVQSXPCYOIETL-JADSXZNPSA-N 1 0 516.457 5.153 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH2+]C2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066076199 562710078 /nfs/dbraw/zinc/71/00/78/562710078.db2.gz ZRNRBAIQIBQHNF-WSNNEZGNSA-N 1 0 559.570 7.632 1 30 KKEFRO CO[C@H](Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000066104439 562711686 /nfs/dbraw/zinc/71/16/86/562711686.db2.gz IHQHQYDJCSAWCM-AREMUKBSSA-N 1 0 534.582 6.073 1 30 KKEFRO CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC[NH3+])n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000068045265 562715732 /nfs/dbraw/zinc/71/57/32/562715732.db2.gz QLQICZLTQHFGRS-QUCCMNQESA-N 1 0 668.565 6.365 1 30 KKEFRO C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C(=O)C[C@]12C)CC[C@@H]1N=C(C(F)(C(F)(F)F)C(F)(F)F)OC[C@@]41C)[NH+](C)C ZINC000071280940 562716571 /nfs/dbraw/zinc/71/65/71/562716571.db2.gz LXDBYLCKHFKKMI-GDDBXAOJSA-N 1 0 610.655 6.136 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2cccc(C#N)n2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071329181 562718823 /nfs/dbraw/zinc/71/88/23/562718823.db2.gz JQPBVGHYLPNZFT-DNOBIOAJSA-N 1 0 606.476 6.715 1 30 KKEFRO OC1(c2ccc(Cl)c(C(F)(F)F)c2)CC[NH+](CCCC(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000072114049 562722612 /nfs/dbraw/zinc/72/26/12/562722612.db2.gz QBAIHWLBTHCYMF-UHFFFAOYSA-N 1 0 655.985 9.052 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122046 562724378 /nfs/dbraw/zinc/72/43/78/562724378.db2.gz MQEINKICQAEAMJ-NOZRDPDXSA-N 1 0 614.678 5.267 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c[nH]nc4C(F)(F)F)CC3)CC2)cc1 ZINC000072149408 562730059 /nfs/dbraw/zinc/73/00/59/562730059.db2.gz JGRISOLUSUCORG-UHFFFAOYSA-N 1 0 719.759 7.023 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4ns[nH]c4=O)CC3)CC2)cc1 ZINC000072149453 562730073 /nfs/dbraw/zinc/73/00/73/562730073.db2.gz JVZZNUSQZPVHTD-UHFFFAOYSA-N 1 0 685.801 5.838 1 30 KKEFRO C#Cc1cccc(N[C@@H]2C[C@H](Nc3cccc(-c4cn([C@H](C[NH2+]Cc5cccc(Br)c5)Cc5ccccc5)nn4)c3)[C@H](O)C[C@@H]2O)c1 ZINC000072175691 562731389 /nfs/dbraw/zinc/73/13/89/562731389.db2.gz MTQZRUPTXKMEGE-GSLSQVPQSA-N 1 0 691.674 6.039 1 30 KKEFRO COc1ccccc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073220588 562736254 /nfs/dbraw/zinc/73/62/54/562736254.db2.gz ZSLFCLPPHVEICK-UHFFFAOYSA-N 1 0 568.677 6.750 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073224837 562736772 /nfs/dbraw/zinc/73/67/72/562736772.db2.gz CNORLXHSUGTBGL-UHFFFAOYSA-N 1 0 538.651 6.742 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccccc4F)c3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073239748 562736809 /nfs/dbraw/zinc/73/68/09/562736809.db2.gz TXEHSUXDORJCGX-UHFFFAOYSA-N 1 0 556.641 6.881 1 30 KKEFRO CCCCCCCC(=O)OC[n+]1cccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2CCC3)c1 ZINC000073352595 562738308 /nfs/dbraw/zinc/73/83/08/562738308.db2.gz MXTMTYQEBAXTGR-UHFFFAOYSA-O 1 0 571.739 5.519 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2ccccc2)c2ccc(C#N)cc2)CC1 ZINC000082154120 562740306 /nfs/dbraw/zinc/74/03/06/562740306.db2.gz DHSQGXFCXJFINF-NRFANRHFSA-N 1 0 536.507 5.940 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(Br)cc2)CC1 ZINC000082157454 562740902 /nfs/dbraw/zinc/74/09/02/562740902.db2.gz WILHJQAUYUNIPV-FQEVSTJZSA-N 1 0 615.403 6.702 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCCC)c2c[n+]2c1-c1cc(O)c(OCCC)cc1CC2 ZINC000084586630 562743402 /nfs/dbraw/zinc/74/34/02/562743402.db2.gz CEBYEFXHBOSZHK-UHFFFAOYSA-O 1 0 506.707 7.545 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCCCC)c2c[n+]2c1-c1cc(O)c(OCCCC)cc1CC2 ZINC000084586633 562743408 /nfs/dbraw/zinc/74/34/08/562743408.db2.gz RYRHTHXZUMBTHK-UHFFFAOYSA-O 1 0 534.761 8.325 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)CCCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000084617962 562744991 /nfs/dbraw/zinc/74/49/91/562744991.db2.gz LMYVFVBKLTXBPX-UHFFFAOYSA-N 1 0 513.767 10.311 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CC[NH+]1CCCCC1 ZINC000084653008 562746735 /nfs/dbraw/zinc/74/67/35/562746735.db2.gz KNUFYYKLIKWKII-UHFFFAOYSA-N 1 0 585.108 6.691 1 30 KKEFRO CCCCCC[C@H](C[NH+]1CCC(COc2cccc(/C(=N\OC)c3ccc(Cl)cc3)c2)CC1)OC(N)=O ZINC000084670536 562748323 /nfs/dbraw/zinc/74/83/23/562748323.db2.gz JGBMDLZJOFPUBI-WDSQAZNRSA-N 1 0 530.109 6.264 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc21 ZINC000095538429 562754789 /nfs/dbraw/zinc/75/47/89/562754789.db2.gz RPFFGSXHQLSRNK-MAYUVXGISA-N 1 0 798.941 5.661 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539619 562755215 /nfs/dbraw/zinc/75/52/15/562755215.db2.gz JMBOHNIWYYCZCP-YOYJAQRYSA-N 1 0 769.598 6.500 1 30 KKEFRO CNCC(=O)OCc1cc(F)c(F)cc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095539918 562755388 /nfs/dbraw/zinc/75/53/88/562755388.db2.gz KEMGKWVLMANUTF-PMFOSACSSA-N 1 0 752.771 5.468 1 30 KKEFRO CNCC(=O)OCc1cc(F)ccc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095540012 562755453 /nfs/dbraw/zinc/75/54/53/562755453.db2.gz CWEDMKSBPXNIAK-MXWWLENJSA-N 1 0 734.781 5.329 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541948 562756423 /nfs/dbraw/zinc/75/64/23/562756423.db2.gz PXOYMRRBWTYUBA-WLIVOJSXSA-N 1 0 740.573 5.818 1 30 KKEFRO CON=C1C2[C@H](c3ccc(Br)cc3)N[C@H](c3ccc(Br)cc3)C1[C@@H](c1ccc(Br)cc1)[NH2+][C@H]2c1ccc(Br)cc1 ZINC000095544595 562757718 /nfs/dbraw/zinc/75/77/18/562757718.db2.gz QCUTWEMLBTXQRY-IKTFRGFKSA-N 1 0 789.204 9.443 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@H](CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095547582 562758825 /nfs/dbraw/zinc/75/88/25/562758825.db2.gz WFZIEDGDQLUGRH-MVTKUDSJSA-N 1 0 750.652 9.475 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CC[NH+](C)C)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 ZINC000095584165 562773147 /nfs/dbraw/zinc/77/31/47/562773147.db2.gz QPPHFVWWMMZUFV-IFWPKLEXSA-N 1 0 565.883 7.502 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1 ZINC000095608618 562783613 /nfs/dbraw/zinc/78/36/13/562783613.db2.gz RILXGGSMVSPPLJ-IEECRSQCSA-N 1 0 752.297 6.813 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665538 562788197 /nfs/dbraw/zinc/78/81/97/562788197.db2.gz GCJIQCJGIRTHIS-AETTWDHKSA-N 1 0 650.845 6.085 1 30 KKEFRO C#CC[C@H](Oc1c2occ(-c3cnn(C4CC[NH2+]CC4)c3)c2cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000096273064 562794395 /nfs/dbraw/zinc/79/43/95/562794395.db2.gz VPGLBWRUBBOYIG-FQEVSTJZSA-N 1 0 514.388 5.787 1 30 KKEFRO CC/C(=C(\c1ccccc1)c1ccc(OCC[N@H+](C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1 ZINC000096927919 562802713 /nfs/dbraw/zinc/80/27/13/562802713.db2.gz QMIYTBVVEXLKCW-CUXNAULPSA-N 1 0 633.833 8.351 1 30 KKEFRO CC/C(=C(\c1ccccc1)c1ccc(OCC[N@H+](C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1 ZINC000096927918 562802723 /nfs/dbraw/zinc/80/27/23/562802723.db2.gz NIPBEOJRUSKLGA-CUXNAULPSA-N 1 0 643.832 7.891 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931382 562803264 /nfs/dbraw/zinc/80/32/64/562803264.db2.gz VVOFUDZBUVHMAQ-CLJLJLNGSA-N 1 0 523.427 6.187 1 30 KKEFRO C[N@@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934231 562803779 /nfs/dbraw/zinc/80/37/79/562803779.db2.gz FHSMBFAPMJHJCO-AUUKXRFLSA-N 1 0 559.757 5.193 1 30 KKEFRO C[C@@]1(c2cccc(C#N)c2)CC[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 ZINC000101035861 562808840 /nfs/dbraw/zinc/80/88/40/562808840.db2.gz IYUIEIUSJIXZIL-NOTUOJBMSA-N 1 0 532.582 5.517 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248549 562820032 /nfs/dbraw/zinc/82/00/32/562820032.db2.gz SKUMQRLMZICTHQ-NJNXFGOHSA-N 1 0 548.683 7.442 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cccnc21 ZINC000104384223 562825111 /nfs/dbraw/zinc/82/51/11/562825111.db2.gz FFZNYDJSXFQAOZ-MUUNZHRXSA-N 1 0 513.564 8.427 1 30 KKEFRO CCC[NH2+][C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1 ZINC000113583223 562826666 /nfs/dbraw/zinc/82/66/66/562826666.db2.gz XADRFNDKZMGPNI-WIOPSUGQSA-N 1 0 528.682 5.493 1 30 KKEFRO CC(C)Oc1cc([C@@](Cc2ccccc2)([NH2+]C[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529422 562828326 /nfs/dbraw/zinc/82/83/26/562828326.db2.gz NLHDRCOQUOAVMY-AJTFRIOCSA-N 1 0 609.529 7.378 1 30 KKEFRO O[C@H](C[NH2+][C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115424816 562828890 /nfs/dbraw/zinc/82/88/90/562828890.db2.gz XBROGAQWWPPLOD-CVDCTZTESA-N 1 0 568.892 6.500 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Cl)cc2C#N)n1 ZINC000138507928 562831964 /nfs/dbraw/zinc/83/19/64/562831964.db2.gz IQDUVXDXDLPJBD-UHFFFAOYSA-N 1 0 560.964 5.389 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH3+])CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000140253650 562832964 /nfs/dbraw/zinc/83/29/64/562832964.db2.gz ZGILDIJYCXWGDR-XWRIVVANSA-N 1 0 505.478 6.449 1 30 KKEFRO Cc1cc(C)c(-c2nc3c([nH]2)C[N@@H+](C(C)C)CC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150045298 562842850 /nfs/dbraw/zinc/84/28/50/562842850.db2.gz HQTSEZUIQBBGFQ-UHFFFAOYSA-N 1 0 509.698 6.087 1 30 KKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CC[NH3+])c3ccc(C(=O)OC(C)(C)C)cc3C(=O)N2C1 ZINC000150523177 562843589 /nfs/dbraw/zinc/84/35/89/562843589.db2.gz IDVYHAJEIDSMPG-IZEXYCQBSA-N 1 0 662.938 5.931 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150544774 562844370 /nfs/dbraw/zinc/84/43/70/562844370.db2.gz WGGALJABDXBZJI-NBBABEDMSA-N 1 0 656.765 6.074 1 30 KKEFRO OC[C@H](OC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000166296977 562850400 /nfs/dbraw/zinc/85/04/00/562850400.db2.gz SRMLNALOYZEEDP-OWHBQTKESA-N 1 0 623.653 8.674 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNC(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 ZINC000169294506 562852264 /nfs/dbraw/zinc/85/22/64/562852264.db2.gz RXONTSVTWRMLQQ-MCSOHORLSA-N 1 0 570.605 8.386 1 30 KKEFRO CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169305195 562853415 /nfs/dbraw/zinc/85/34/15/562853415.db2.gz KOFZHCJRLHGZNO-HRPVRYAYSA-N 1 0 727.917 5.663 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(C#N)ccc21 ZINC000169305773 562853449 /nfs/dbraw/zinc/85/34/49/562853449.db2.gz BSSVREWDZWQWLT-UDKJZQBVSA-N 1 0 657.667 7.753 1 30 KKEFRO 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]([NH+](C)C)[C@H]1O ZINC000169309212 562854250 /nfs/dbraw/zinc/85/42/50/562854250.db2.gz GIKGLKPLCJNLSS-XZRUNHJOSA-N 1 0 768.823 5.226 1 30 KKEFRO C[N@H+](CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000169311262 562855078 /nfs/dbraw/zinc/85/50/78/562855078.db2.gz FAGPUVVORNQRKF-LHXZUMEBSA-N 1 0 505.637 7.301 1 30 KKEFRO C[N@H+](CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000169311260 562855116 /nfs/dbraw/zinc/85/51/16/562855116.db2.gz FAGPUVVORNQRKF-YDYNHKSESA-N 1 0 505.637 7.301 1 30 KKEFRO Cc1cn([C@H]2CCC[N@@H+]([C@@H](CC(C)C)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000169330006 562858633 /nfs/dbraw/zinc/85/86/33/562858633.db2.gz WBCMQHJYTWOLHI-URXFXBBRSA-N 1 0 525.024 5.726 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C)sc21 ZINC000169336028 562859787 /nfs/dbraw/zinc/85/97/87/562859787.db2.gz WZRRVBLLTUNPBS-NDEPHWFRSA-N 1 0 522.626 9.946 1 30 KKEFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc21 ZINC000169337871 562860173 /nfs/dbraw/zinc/86/01/73/562860173.db2.gz FQAFOXMSJRXOFG-YWZLYKJASA-N 1 0 509.412 7.615 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000169339518 562860413 /nfs/dbraw/zinc/86/04/13/562860413.db2.gz OTZAEHVSFOJCDE-PMERELPUSA-N 1 0 502.570 9.576 1 30 KKEFRO N#Cc1ccc([C@H](NC(=O)[C@@H]2CC[C@@H]([NH+]3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 ZINC000169701284 562868010 /nfs/dbraw/zinc/86/80/10/562868010.db2.gz LAAMLAXDYTXZKI-XAZDILKDSA-N 1 0 592.965 6.464 1 30 KKEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CC[NH+](C(C)C)CC1 ZINC000169710245 562870561 /nfs/dbraw/zinc/87/05/61/562870561.db2.gz QJMKYMBAONBXIH-UHFFFAOYSA-N 1 0 608.693 5.208 1 30 KKEFRO CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000198685819 562872840 /nfs/dbraw/zinc/87/28/40/562872840.db2.gz TZEAMANOEIDNTF-IPKWWJLYSA-N 1 0 599.801 5.204 1 30 KKEFRO N#C[C@@H]1C[C@@H]([N@H+](CC2CC2)C2CCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221862708 562879336 /nfs/dbraw/zinc/87/93/36/562879336.db2.gz SPHHBGXKDZMAIZ-JWNTYJGQSA-N 1 0 500.569 5.242 1 30 KKEFRO O=C(ON(c1ccncn1)S(=O)(=O)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2C2=CC[NH2+]CC2)c1)C(F)(F)F ZINC000225042572 562880684 /nfs/dbraw/zinc/88/06/84/562880684.db2.gz DRANBVKFUNCDCY-UHFFFAOYSA-N 1 0 623.535 5.303 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(OC)cc3)[NH2+][C@@H](c3ccc(OC)cc3)[C@H]2C)n1 ZINC000253676515 562882786 /nfs/dbraw/zinc/88/27/86/562882786.db2.gz GEYGVQZLVBDNCI-CJBROJISSA-N 1 0 508.644 5.146 1 30 KKEFRO CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H]([NH2+]CCc4ccccc4)CC3)c(C#N)c3ccnn32)cc1 ZINC000253679904 562882818 /nfs/dbraw/zinc/88/28/18/562882818.db2.gz YXWMXQRAIIPFCF-SOAUALDESA-N 1 0 508.670 6.212 1 30 KKEFRO CC[C@@H](C)c1cc([C@H]2c3c(N)c4c(nc3OC3=C2C(=O)CCC3)CCC4)cc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc21 ZINC000299839878 562888340 /nfs/dbraw/zinc/88/83/40/562888340.db2.gz ZTQOCSXNGUDPBX-VPTFNQTCSA-N 1 0 622.718 6.997 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000299847016 562889797 /nfs/dbraw/zinc/88/97/97/562889797.db2.gz PNZIPFKTILSTEY-UPRLRBBYSA-N 1 0 562.839 7.688 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N1CCC[N@+](C)(Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000299847247 562889847 /nfs/dbraw/zinc/88/98/47/562889847.db2.gz ZCYKXRBVOXKEQF-DHUJRADRSA-N 1 0 527.736 8.245 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC[NH+]3CCCCC3)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 ZINC000299859133 562892598 /nfs/dbraw/zinc/89/25/98/562892598.db2.gz HOBSHMLEYMZWNE-SSVRXCMJSA-N 1 0 565.883 8.242 1 30 KKEFRO CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H]([NH2+][C@H]2CCc3cc(-c4ccc(C#N)cc4)ccc32)C1 ZINC000299864488 562894121 /nfs/dbraw/zinc/89/41/21/562894121.db2.gz RLNCZUUYOALZJU-LLISZCHOSA-N 1 0 571.687 7.601 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN(CC)Cc2cccc(C)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000299867922 562894948 /nfs/dbraw/zinc/89/49/48/562894948.db2.gz QTVYYTOVWCAJAF-DKUAKDNHSA-N 1 0 509.731 5.723 1 30 KKEFRO Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5c(F)cccc5[C@@H](CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084228 562896887 /nfs/dbraw/zinc/89/68/87/562896887.db2.gz QZKUUTWEUPOQOZ-XMSQKQJNSA-N 1 0 567.465 6.270 1 30 KKEFRO C[C@@H]1Cc2ccccc2C2(CC[NH+](CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1 ZINC000473110518 562898515 /nfs/dbraw/zinc/89/85/15/562898515.db2.gz WMUZVSBPEOTIEE-PIKZIKFNSA-N 1 0 622.625 7.606 1 30 KKEFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[N+]56CCN(CC5)CC6)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000473112990 562898763 /nfs/dbraw/zinc/89/87/63/562898763.db2.gz HBIURDHTDKEMQY-WCLVQGQUSA-N 1 0 543.813 5.292 1 30 KKEFRO CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)N[C@H](O)CCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)=C(C)C1=O ZINC000473150190 562901535 /nfs/dbraw/zinc/90/15/35/562901535.db2.gz LEAMHOWDRWFUDD-QTQRRKOQSA-N 1 0 624.222 5.712 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1F ZINC000653698661 562907223 /nfs/dbraw/zinc/90/72/23/562907223.db2.gz XFVPPVKYXWXHIS-QLQYKETESA-N 1 0 622.166 7.404 1 30 KKEFRO Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4cc3C#N)CC2)C(=O)N2CCC([NH+]3CCCCC3)CC2)cc2c[nH]nc21 ZINC000653708052 562907934 /nfs/dbraw/zinc/90/79/34/562907934.db2.gz SXTOEKCKDHJYEH-PGUFJCEWSA-N 1 0 631.825 5.873 1 30 KKEFRO Cc1c2cc(C#N)[nH]c2cc(O)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653729618 562909385 /nfs/dbraw/zinc/90/93/85/562909385.db2.gz XBRNYGKXUKOOSW-UHFFFAOYSA-N 1 0 500.550 5.240 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653760958 562911329 /nfs/dbraw/zinc/91/13/29/562911329.db2.gz SSVHSPMGNOPDAQ-HYPZGNBFSA-N 1 0 593.809 5.711 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3cccnc32)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653773220 562911853 /nfs/dbraw/zinc/91/18/53/562911853.db2.gz AYPZKGAMMIWRPA-HYPZGNBFSA-N 1 0 572.794 6.083 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(Cc4ccccc4)[C@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653792979 562912794 /nfs/dbraw/zinc/91/27/94/562912794.db2.gz VPEDJYDXWYLXJH-BCRBLDSWSA-N 1 0 648.625 6.728 1 30 KKEFRO 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 562916494 /nfs/dbraw/zinc/91/64/94/562916494.db2.gz LFNNHFWNTAWSGC-FELKJOBGSA-N 1 0 530.072 5.674 1 30 KKEFRO COC[C@H]1CC[C@H](NC(N)=[NH2+])CC#Cc2c(CCC(=O)C=CCCC3CCCC3)cc(OC3CCCC3)c(O)c2[C@@H]1CCC(C)=O ZINC000085624993 565158280 /nfs/dbraw/zinc/15/82/80/565158280.db2.gz NSNLSNNEABYDBE-GDUXZRKISA-N 1 0 633.874 6.635 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@H](C3(CNC(N)=[NH2+])CCCC3)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627484 565160756 /nfs/dbraw/zinc/16/07/56/565160756.db2.gz PTPCZYIQXCURCG-OYKXOOMRSA-N 1 0 628.855 5.092 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](CC[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631180 565163409 /nfs/dbraw/zinc/16/34/09/565163409.db2.gz YSQPEDHFFANDSL-DZUKLKFNSA-N 1 0 667.843 6.261 1 30 biogenic,in-vitro KKEFRO CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771543 571813929 /nfs/dbraw/zinc/81/39/29/571813929.db2.gz BZZQDUJJXJCFBF-GLDWVJGKSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO Cc1ccc2c(c1)[C@@H]1C[N+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000003179104 717095723 /nfs/dbraw/zinc/09/57/23/717095723.db2.gz LJKFYGXKWRCRGW-VKUWQWADSA-O 1 0 509.457 5.903 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000043352653 717128851 /nfs/dbraw/zinc/12/88/51/717128851.db2.gz ZQLWHNQSPBQPNX-UPRLRBBYSA-O 1 0 536.778 5.010 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O ZINC000253856489 717168619 /nfs/dbraw/zinc/16/86/19/717168619.db2.gz ZQLWHNQSPBQPNX-PKTNWEFCSA-O 1 0 536.778 5.423 1 30 KKEFRO CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000254216505 717170699 /nfs/dbraw/zinc/17/06/99/717170699.db2.gz JOXLPFKVQUAPFD-DZNAUZMRSA-N 1 0 514.300 6.813 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCC2CCC3(CC(=O)CCc4ccc(OC)c(c4)OCc4ccc5c(ccc(O)c5CC#CO3)c4)CC2)c1 ZINC000085596037 291887040 /nfs/dbraw/zinc/88/70/40/291887040.db2.gz ZCMGFFJDVGFKES-UHFFFAOYSA-N 1 0 687.881 8.257 1 30 biogenic,in-vitro KKEFRO C=C1[C@H](OC(=O)C[C@H]([NH2+]C)c2ccccc2)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O ZINC000095909765 291895491 /nfs/dbraw/zinc/89/54/91/291895491.db2.gz CMACUXVMRMVDJW-XSPCYDLZSA-N 1 0 759.893 5.733 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592285 291899400 /nfs/dbraw/zinc/89/94/00/291899400.db2.gz XGMGLUZEYMJROE-QYFSISHESA-N 1 0 716.970 5.835 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC4CCCC4)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592283 291899767 /nfs/dbraw/zinc/89/97/67/291899767.db2.gz GXBIKUXONDWORF-HGTVZQLYSA-N 1 0 771.062 7.148 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H]1c2cc3ccccc3cc2CC[C@@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510185 291926685 /nfs/dbraw/zinc/92/66/85/291926685.db2.gz AMXINTLMGFXGBL-RROUPOCUSA-N 1 0 542.748 6.506 1 30 biogenic,in-vitro KKEFRO CC[C@@H](CCO)C(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H]1CC#CC[C@H](C)CC[C@@H]2[C@@H](COC)CC[C@@H]1NC(N)=[NH2+])CO ZINC000085624831 291944122 /nfs/dbraw/zinc/94/41/22/291944122.db2.gz CKRYZCVNHKAKCR-NJGOIKIKSA-N 1 0 689.938 5.506 1 30 biogenic,in-vitro KKEFRO CC(=O)N[C@@H]1CC[N@H+](CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1 ZINC000003979954 561692358 /nfs/dbraw/zinc/69/23/58/561692358.db2.gz JGPFRAZKWWKZBV-AREMUKBSSA-N 1 0 548.062 6.047 1 30 KKEFRO C=CC(C)(C)[NH2+][C@H](C(=O)N1CCC[C@H]1c1nc(-c2nc(C(=O)OCC=C(C)C)c(C)o2)c(C)o1)C(C)C ZINC000005839078 561699200 /nfs/dbraw/zinc/69/92/00/561699200.db2.gz PFXJYHPNSWNJBP-SFTDATJTSA-N 1 0 512.651 5.312 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)[C@@H](C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1 ZINC000006001682 561700731 /nfs/dbraw/zinc/70/07/31/561700731.db2.gz QSMWVZYZAFTQDZ-GOSISDBHSA-N 1 0 563.695 5.368 1 30 KKEFRO CC1(C)CCC(C)(C)c2cc(-c3csc(C4CC[NH+](Cc5ccc(N(CCC#N)CCC#N)cc5)CC4)n3)ccc21 ZINC000008663611 561706519 /nfs/dbraw/zinc/70/65/19/561706519.db2.gz GIJMNRNXYGNVJO-UHFFFAOYSA-N 1 0 565.831 8.172 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3cccnc3C)CC2)CC1 ZINC000013474991 561714600 /nfs/dbraw/zinc/71/46/00/561714600.db2.gz GXJXVSDXVMSAIP-QCWLDUFUSA-N 1 0 527.507 5.300 1 30 KKEFRO C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccc(F)cc2)CC1 ZINC000013475875 561714669 /nfs/dbraw/zinc/71/46/69/561714669.db2.gz GTXJRDKCZJILHV-UHFFFAOYSA-O 1 0 501.582 5.669 1 30 KKEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000013589502 561721363 /nfs/dbraw/zinc/72/13/63/561721363.db2.gz WBKRBGCANDALOX-MHZLTWQESA-N 1 0 516.432 5.358 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 ZINC000013641318 561722109 /nfs/dbraw/zinc/72/21/09/561722109.db2.gz HQHBDTOJHLOXRD-HSZRJFAPSA-N 1 0 512.507 5.488 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000013646417 561722567 /nfs/dbraw/zinc/72/25/67/561722567.db2.gz KMSYVNUQWIRJRE-FSGOGVSDSA-N 1 0 522.601 6.075 1 30 KKEFRO C[N@@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCc1ccccc1 ZINC000013821735 561732762 /nfs/dbraw/zinc/73/27/62/561732762.db2.gz OCYIIETVNTZPRR-UHFFFAOYSA-N 1 0 501.761 6.447 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825005 561732885 /nfs/dbraw/zinc/73/28/85/561732885.db2.gz UOQLSPFWTCFDKF-VWLOTQADSA-N 1 0 504.577 5.777 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947448 561744899 /nfs/dbraw/zinc/74/48/99/561744899.db2.gz HRPDJVVNKMLFLZ-UHFFFAOYSA-N 1 0 558.719 7.686 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577473 561756675 /nfs/dbraw/zinc/75/66/75/561756675.db2.gz KXRSPKFRCJVEGW-FGTIVYAPSA-N 1 0 610.723 9.933 3 30 KKEFRO CC[NH+]1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1 ZINC000022447249 561759011 /nfs/dbraw/zinc/75/90/11/561759011.db2.gz AXHWESODWDIJCC-UHFFFAOYSA-N 1 0 592.169 5.803 1 30 KKEFRO CCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CC[NH+](C)CC3)ncc2cc1-c1c(Cl)cccc1Cl ZINC000023357751 561761528 /nfs/dbraw/zinc/76/15/28/561761528.db2.gz BGVUHUGORDBBDW-UHFFFAOYSA-N 1 0 601.627 6.530 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@@H](C)[N@@H+](C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357810 561761736 /nfs/dbraw/zinc/76/17/36/561761736.db2.gz UZWNDXWGPCUGGI-HDICACEKSA-N 1 0 558.510 5.967 1 30 KKEFRO CN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1 ZINC000023357850 561761825 /nfs/dbraw/zinc/76/18/25/561761825.db2.gz PIGBGWFSVCHGQW-UHFFFAOYSA-N 1 0 531.685 7.118 1 30 KKEFRO CCOc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357847 561761840 /nfs/dbraw/zinc/76/18/40/561761840.db2.gz AMSBWVVADGVSAJ-UHFFFAOYSA-N 1 0 552.531 7.031 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259552 561775280 /nfs/dbraw/zinc/77/52/80/561775280.db2.gz KSKVAYCSTHFCER-AFSVOGQOSA-N 1 0 727.561 6.730 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263623 561775911 /nfs/dbraw/zinc/77/59/11/561775911.db2.gz IHQOGGCMRWUGRD-BHVANESWSA-N 1 0 602.841 8.330 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267122 561776591 /nfs/dbraw/zinc/77/65/91/561776591.db2.gz NZMGWSPYAYXUTJ-JGCGQSQUSA-N 1 0 546.733 6.856 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273434 561777627 /nfs/dbraw/zinc/77/76/27/561777627.db2.gz FSXYFNIZWAGZKI-UMSFTDKQSA-N 1 0 574.787 7.549 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388048 561784923 /nfs/dbraw/zinc/78/49/23/561784923.db2.gz AIAQAZVHKNKTDU-AQOTXWRISA-N 1 0 727.574 6.182 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394502 561786577 /nfs/dbraw/zinc/78/65/77/561786577.db2.gz VCWSHBPPIYZVOZ-XMWBVFOMSA-N 1 0 664.478 7.336 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398753 561787776 /nfs/dbraw/zinc/78/77/76/561787776.db2.gz RJJQCAFISBUDKV-RIGYWIICSA-N 1 0 699.520 5.545 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(c3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400888 561788318 /nfs/dbraw/zinc/78/83/18/561788318.db2.gz JHELCNUBUCOOEC-MXJFGAHCSA-N 1 0 720.529 7.740 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401797 561788503 /nfs/dbraw/zinc/78/85/03/561788503.db2.gz KSZGGGOZKNJLSY-RBUJZUCOSA-N 1 0 728.549 6.388 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000026657442 561809671 /nfs/dbraw/zinc/80/96/71/561809671.db2.gz JAASGPZONVCBJU-QCENPCRXSA-N 1 0 574.722 5.616 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000026658870 561809864 /nfs/dbraw/zinc/80/98/64/561809864.db2.gz CHQDHAHHPHGSMK-BHDXBOSCSA-N 1 0 588.749 6.006 1 30 KKEFRO C=C(C)c1cc2ccccc2c(C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026659342 561810049 /nfs/dbraw/zinc/81/00/49/561810049.db2.gz WJRMKNHQRABISX-GGPUOWEFSA-N 1 0 647.712 9.043 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cc(C#N)ccc21 ZINC000026660304 561810140 /nfs/dbraw/zinc/81/01/40/561810140.db2.gz USEIMPUKCVOCDC-HOHRNCFUSA-N 1 0 632.657 7.881 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccc(C#N)cc21 ZINC000026669849 561812022 /nfs/dbraw/zinc/81/20/22/561812022.db2.gz OOQKEKFHYLJOKL-KPRDSAADSA-N 1 0 632.657 7.881 1 30 KKEFRO CN(C)C(=O)n1cc(/C(=N/OCCC[NH+]2CCCC2)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000026732333 561816898 /nfs/dbraw/zinc/81/68/98/561816898.db2.gz LWAXSSVNLMSTFL-DYEHPLKYSA-N 1 0 636.797 7.222 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccccc2)CC1 ZINC000026834158 561823748 /nfs/dbraw/zinc/82/37/48/561823748.db2.gz MCXBRDHNYBIKSB-LJAQVGFWSA-N 1 0 595.704 5.711 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840555 561825713 /nfs/dbraw/zinc/82/57/13/561825713.db2.gz NFDWHZURYHOESQ-WHMAPKLYSA-N 1 0 668.238 6.747 1 30 KKEFRO CC[N@H+](CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083151 561835553 /nfs/dbraw/zinc/83/55/53/561835553.db2.gz HLSOCNWUFYVZPH-ZWGGWCRMSA-N 1 0 550.914 5.811 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083463 561835597 /nfs/dbraw/zinc/83/55/97/561835597.db2.gz QLGNAOOIOKVGLZ-AZHGUNPVSA-N 1 0 532.943 7.375 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084118 561835882 /nfs/dbraw/zinc/83/58/82/561835882.db2.gz XVEKKCWHXJKEBY-QZOYGCMDSA-N 1 0 532.943 7.518 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086179 561836277 /nfs/dbraw/zinc/83/62/77/561836277.db2.gz WPOGBNFWYQLRKL-LCYGGINZSA-N 1 0 548.942 7.086 1 30 KKEFRO CCCC[NH2+]CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094819 561837887 /nfs/dbraw/zinc/83/78/87/561837887.db2.gz ZSSLLJOWAOKLSG-ZWGGWCRMSA-N 1 0 520.888 6.498 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CNC(=O)OC(C)(C)C)cc1 ZINC000027195607 561844256 /nfs/dbraw/zinc/84/42/56/561844256.db2.gz ISUPSJQAYZIZFD-YTTGMZPUSA-O 1 0 624.827 8.021 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CNC(=O)OC(C)(C)C)cc1 ZINC000027195613 561844286 /nfs/dbraw/zinc/84/42/86/561844286.db2.gz ISUPSJQAYZIZFD-JGCGQSQUSA-O 1 0 624.827 8.021 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CCC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110007 561841405 /nfs/dbraw/zinc/84/14/05/561841405.db2.gz WRGOVJUBIUQBCN-LJAQVGFWSA-N 1 0 569.702 7.021 1 30 KKEFRO O=C(Nc1cnc2ccccc2c1)[C@@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027180127 561841641 /nfs/dbraw/zinc/84/16/41/561841641.db2.gz DSLLLLFIXXYFDO-MGBGTMOVSA-N 1 0 547.747 7.138 1 30 KKEFRO N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1 ZINC000027213762 561847827 /nfs/dbraw/zinc/84/78/27/561847827.db2.gz DUHIBZQWPXSVSJ-YTTGMZPUSA-N 1 0 684.748 6.834 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)c(OC)c(OC)c43)CC2)nc2c1ncn2CC=C ZINC000027414130 561856819 /nfs/dbraw/zinc/85/68/19/561856819.db2.gz GLGUOWFHHASVGA-HHHXNRCGSA-N 1 0 609.775 5.125 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3cccnc3C)CC2)CC1 ZINC000027518586 561862394 /nfs/dbraw/zinc/86/23/94/561862394.db2.gz GXJXVSDXVMSAIP-JVCXMKTPSA-N 1 0 527.507 5.300 1 30 KKEFRO CC[NH+](CC)CCN1C(=O)[C@](O)(c2cc3ccccc3cc2Cl)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F ZINC000027523201 561864924 /nfs/dbraw/zinc/86/49/24/561864924.db2.gz YTWYTEJAXXDTOJ-XIFFEERXSA-N 1 0 642.118 5.427 1 30 KKEFRO C=CC[N@H+]1C[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 561880181 /nfs/dbraw/zinc/88/01/81/561880181.db2.gz JDHACWXTMJXQFV-UETOGOEVSA-N 1 0 514.626 5.247 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@@H]2[C@@H](c3ccccc3)CN3OC4(C[C@@H]23)CCCCC4)CC1 ZINC000027736576 561881838 /nfs/dbraw/zinc/88/18/38/561881838.db2.gz BPMDYCAPYKCBNC-IWWXRALLSA-N 1 0 588.749 6.306 1 30 KKEFRO CN(C/C(=N\OCCCO)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896505 561890284 /nfs/dbraw/zinc/89/02/84/561890284.db2.gz CTPXPFZFOWJXMU-XJTOAHIYSA-N 1 0 686.508 6.778 1 30 KKEFRO CN(C/C(=N\OCCCn1cncn1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897794 561890581 /nfs/dbraw/zinc/89/05/81/561890581.db2.gz DHWCQNWUMKKLBS-TUKBHCTESA-N 1 0 737.560 7.077 1 30 KKEFRO CC[C@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028013633 561896810 /nfs/dbraw/zinc/89/68/10/561896810.db2.gz WSCADJXHCWOAEO-XSKWXTHNSA-N 1 0 696.752 8.065 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccs4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119414 561904226 /nfs/dbraw/zinc/90/42/26/561904226.db2.gz VDXVVMLTFUWAMZ-VMPITWQZSA-N 1 0 562.095 6.599 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121390 561904526 /nfs/dbraw/zinc/90/45/26/561904526.db2.gz XRZUOLFZBNANGA-RMKNXTFCSA-N 1 0 590.511 7.191 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028123323 561904607 /nfs/dbraw/zinc/90/46/07/561904607.db2.gz YGQSKEDKNOJYBW-JXMROGBWSA-N 1 0 570.093 6.846 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C[C@H](C)O)C[C@H](C)O ZINC000028126658 561905085 /nfs/dbraw/zinc/90/50/85/561905085.db2.gz BCVLPPYKGAHAMX-KECQNRJXSA-N 1 0 644.172 6.039 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)nc3c2CCCC3)ccc1O ZINC000028255132 561911388 /nfs/dbraw/zinc/91/13/88/561911388.db2.gz GKODDGBUYBNJKP-UHFFFAOYSA-N 1 0 528.488 6.012 1 30 KKEFRO CCOc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1C[NH+](CC)CC ZINC000028257063 561911604 /nfs/dbraw/zinc/91/16/04/561911604.db2.gz AHWWNDRAEQVHRA-UHFFFAOYSA-N 1 0 570.447 6.845 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1OC ZINC000028257726 561911752 /nfs/dbraw/zinc/91/17/52/561911752.db2.gz CXCWLFUYTJMTKU-UHFFFAOYSA-N 1 0 555.527 6.167 1 30 KKEFRO N#Cc1cccc(-c2ccc(CN(CCC[NH+]3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000028529341 561934046 /nfs/dbraw/zinc/93/40/46/561934046.db2.gz ZJYGHDDCTKBVPT-UHFFFAOYSA-N 1 0 507.465 7.052 1 30 KKEFRO C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000028645037 561944447 /nfs/dbraw/zinc/94/44/47/561944447.db2.gz FHVGXIRGYGUCQP-UMSFTDKQSA-N 1 0 557.755 7.327 1 30 KKEFRO C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000028645034 561944480 /nfs/dbraw/zinc/94/44/80/561944480.db2.gz VPWALAGQRLPKPS-YTTGMZPUSA-O 1 0 534.717 6.551 1 30 KKEFRO C[C@H]1CCCC[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649873 561945657 /nfs/dbraw/zinc/94/56/57/561945657.db2.gz LCXMUFWBRWQQGK-WWSYRUKPSA-N 1 0 509.069 6.569 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649904 561945689 /nfs/dbraw/zinc/94/56/89/561945689.db2.gz IUOYHGLIKWPUSP-IHTKTJBKSA-N 1 0 503.647 5.930 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC2CC[NH+](C4CCOCC4)CC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028650051 561945870 /nfs/dbraw/zinc/94/58/70/561945870.db2.gz DBKHVWOXHXKVIF-AAMSNGAJSA-N 1 0 565.133 6.586 1 30 KKEFRO COc1cccc(N2C(=O)N(CC3CC3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704548 561948688 /nfs/dbraw/zinc/94/86/88/561948688.db2.gz BOHYBOFUZLPPMF-UHFFFAOYSA-N 1 0 520.633 5.447 1 30 KKEFRO CSc1ccc(Cc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000028712456 561952971 /nfs/dbraw/zinc/95/29/71/561952971.db2.gz VAOONXAHSRQBMT-CVKSISIWSA-N 1 0 521.543 5.121 1 30 KKEFRO C=CCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1 ZINC000028761183 561958061 /nfs/dbraw/zinc/95/80/61/561958061.db2.gz VYQOBDLPNBDMFR-UMSFTDKQSA-N 1 0 570.778 5.796 1 30 KKEFRO CCCN(CCOc1cccc(C[N@H+](CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1 ZINC000028764220 561959070 /nfs/dbraw/zinc/95/90/70/561959070.db2.gz MYKWNGXCGIAQPE-CSKARUKUSA-N 1 0 502.746 5.655 1 30 KKEFRO COc1nc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126920 561999164 /nfs/dbraw/zinc/99/91/64/561999164.db2.gz FRBARNOCQLXUDO-UHFFFAOYSA-N 1 0 515.617 5.776 1 30 KKEFRO CO/N=C(\COCc1cc(Br)cc(Br)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227078 562008452 /nfs/dbraw/zinc/00/84/52/562008452.db2.gz LABWVNPAFKLFSL-HPLGPWMWSA-N 1 0 699.311 8.195 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(N(C)C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226606 562008384 /nfs/dbraw/zinc/00/83/84/562008384.db2.gz UFOHFERURWEZAP-GANGTWLCSA-N 1 0 626.629 5.995 1 30 KKEFRO CO/N=C(\COCc1ccccn1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223041 562007513 /nfs/dbraw/zinc/00/75/13/562007513.db2.gz CSMJUMNULRHYRY-NQXBXTBESA-N 1 0 542.507 6.065 1 30 KKEFRO CO/N=C(\COCc1cccc(C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225331 562007989 /nfs/dbraw/zinc/00/79/89/562007989.db2.gz QUSBTAHOOJMYRQ-DSXGXUKZSA-N 1 0 555.546 6.978 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227272 562008491 /nfs/dbraw/zinc/00/84/91/562008491.db2.gz RMPKGCQPPWICCB-KUCARPNJSA-N 1 0 637.435 7.532 1 30 KKEFRO CO/N=C(\COCc1ccccc1C)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227905 562008789 /nfs/dbraw/zinc/00/87/89/562008789.db2.gz KQCFRFDAVCJEBK-RISUOBOUSA-N 1 0 555.546 6.978 1 30 KKEFRO CO/N=C(\COCc1cc(F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229270 562009039 /nfs/dbraw/zinc/00/90/39/562009039.db2.gz DZORGIJHDLMMAP-KTPANICASA-N 1 0 627.506 7.828 1 30 KKEFRO CO/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229398 562009058 /nfs/dbraw/zinc/00/90/58/562009058.db2.gz ORMFBQJKAWHTKC-JJYOZACZSA-N 1 0 677.513 8.708 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccccc1OC)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230065 562009089 /nfs/dbraw/zinc/00/90/89/562009089.db2.gz SNDJRJPQSWPPJP-VRLKEYRJSA-N 1 0 598.571 6.234 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccccc1OC)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230071 562009099 /nfs/dbraw/zinc/00/90/99/562009099.db2.gz SNDJRJPQSWPPJP-OJRPCFOWSA-N 1 0 598.571 6.234 1 30 KKEFRO CO/N=C(\COCc1ccccc1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229748 562009116 /nfs/dbraw/zinc/00/91/16/562009116.db2.gz QTUITGBJUCGUKZ-AYGSIMBASA-N 1 0 541.519 6.670 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029235636 562009659 /nfs/dbraw/zinc/00/96/59/562009659.db2.gz LYOBOZHSPINFAT-GAFYLIDDSA-N 1 0 596.599 6.842 1 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)COCc1ccco1 ZINC000034149295 562038328 /nfs/dbraw/zinc/03/83/28/562038328.db2.gz RUUFDFCYQIPWGE-XPVDCPGKSA-N 1 0 525.649 5.727 1 30 KKEFRO N#Cc1ccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)cc1 ZINC000034327443 562038803 /nfs/dbraw/zinc/03/88/03/562038803.db2.gz KMERXLGXPALCEO-UHFFFAOYSA-N 1 0 531.075 6.480 1 30 KKEFRO CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000034801609 562041229 /nfs/dbraw/zinc/04/12/29/562041229.db2.gz SNWNTDPDTKRCGC-HKBQPEDESA-N 1 0 593.794 5.351 1 30 KKEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[NH+](C(C)(C)C)CC4)n3)c2)c1 ZINC000034802550 562042118 /nfs/dbraw/zinc/04/21/18/562042118.db2.gz NSIRSTDMOKGKBU-HHHXNRCGSA-N 1 0 529.754 6.167 1 30 KKEFRO CC[NH+](CC)CCCCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185075 562050740 /nfs/dbraw/zinc/05/07/40/562050740.db2.gz SMNTYUHKIFRKFC-MUGXBBEHSA-N 1 0 509.572 7.005 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1cccc(C#N)c1 ZINC000036184722 562050259 /nfs/dbraw/zinc/05/02/59/562050259.db2.gz IIHFOQZSZDWGAY-XMMPIXPASA-N 1 0 515.702 5.849 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000036331738 562056935 /nfs/dbraw/zinc/05/69/35/562056935.db2.gz WBEIXRDNJAEXPP-JSOSNVBQSA-N 1 0 547.801 7.135 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCC1 ZINC000036331720 562056948 /nfs/dbraw/zinc/05/69/48/562056948.db2.gz REPDJOYFFSHBNG-UHFFFAOYSA-O 1 0 602.881 8.247 1 30 KKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)c(C#N)c4)C[C@H]23)CC1 ZINC000036351516 562058558 /nfs/dbraw/zinc/05/85/58/562058558.db2.gz TYOANFVHNMSYDC-KODFZCBSSA-N 1 0 561.599 5.447 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](Cc3ccoc3)CC2)c1 ZINC000036351665 562058947 /nfs/dbraw/zinc/05/89/47/562058947.db2.gz JVVMIIGHIKREBX-UHFFFAOYSA-N 1 0 585.535 7.113 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccccn2)=[NH+][C@H]1c1cccc(C(F)(F)F)c1 ZINC000036379161 562059665 /nfs/dbraw/zinc/05/96/65/562059665.db2.gz KQAHHQFOZFPJHV-VWLOTQADSA-N 1 0 508.544 5.293 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=[NH+][C@H]1c1ccc(Br)cc1 ZINC000036379150 562059672 /nfs/dbraw/zinc/05/96/72/562059672.db2.gz BGGYGMBBCKWEPN-VWLOTQADSA-N 1 0 519.443 5.036 3 30 KKEFRO CC1=C(CCCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858541 562062032 /nfs/dbraw/zinc/06/20/32/562062032.db2.gz OASOGXTYMQCQFH-UHFFFAOYSA-N 1 0 699.845 5.692 1 30 KKEFRO CC1=C(CCCCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858539 562062074 /nfs/dbraw/zinc/06/20/74/562062074.db2.gz ZTZPCRFGJFGTFI-UHFFFAOYSA-N 1 0 708.900 5.529 1 30 KKEFRO [NH3+][C@@H](Cn1c(=O)c(-c2cccc(OCC(F)(F)F)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000036331609 562056670 /nfs/dbraw/zinc/05/66/70/562056670.db2.gz OEDJOULJFVDPNS-QFIPXVFZSA-N 1 0 599.478 5.663 1 30 KKEFRO CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O ZINC000038149163 562065866 /nfs/dbraw/zinc/06/58/66/562065866.db2.gz DYZHVOPXDKUAEV-SISPYIJRSA-N 1 0 611.739 5.765 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157318 562068665 /nfs/dbraw/zinc/06/86/65/562068665.db2.gz KJZDYLVVJCYDBH-XDFJSJKPSA-N 1 0 545.829 8.146 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)NCCc2cccc[n+]2CC)C1 ZINC000038157366 562068788 /nfs/dbraw/zinc/06/87/88/562068788.db2.gz WSNXKOMRLAJUES-IGYGKHONSA-O 1 0 533.818 7.166 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)NCc2cc[n+](CC)cc2)C1 ZINC000038157350 562068801 /nfs/dbraw/zinc/06/88/01/562068801.db2.gz YWZDHYNEDRAUOS-AJQTZOPKSA-O 1 0 547.845 7.903 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157404 562068884 /nfs/dbraw/zinc/06/88/84/562068884.db2.gz LSFGHEBAGKMABJ-IGYGKHONSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157417 562069000 /nfs/dbraw/zinc/06/90/00/562069000.db2.gz HJWVAXWJUQTOOJ-BVRKHOPBSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157438 562069039 /nfs/dbraw/zinc/06/90/39/562069039.db2.gz UXPHFNPUHVITRY-IOWSJCHKSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157428 562069048 /nfs/dbraw/zinc/06/90/48/562069048.db2.gz SXXLEEZODPFHAR-TWJUONSBSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COCCCCC[n+]2ccsc2)CO1 ZINC000038157458 562069136 /nfs/dbraw/zinc/06/91/36/562069136.db2.gz ALGZZFMKKJAXDR-ZWXJPIIXSA-N 1 0 538.903 8.906 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COCCCCC[n+]2ccsc2)CO1 ZINC000038157460 562069151 /nfs/dbraw/zinc/06/91/51/562069151.db2.gz ALGZZFMKKJAXDR-ACHIHNKUSA-N 1 0 538.903 8.906 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COCCCCC[n+]2ccsc2)CO1 ZINC000038157459 562069159 /nfs/dbraw/zinc/06/91/59/562069159.db2.gz ALGZZFMKKJAXDR-ROJLCIKYSA-N 1 0 538.903 8.906 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](Cc3ccccc3)CC4)cc2)c1 ZINC000038157831 562069626 /nfs/dbraw/zinc/06/96/26/562069626.db2.gz NHYLZUCRHZRFCY-UUWRZZSWSA-N 1 0 580.629 8.232 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157919 562069841 /nfs/dbraw/zinc/06/98/41/562069841.db2.gz SVHPMIZTMLNADU-UHFFFAOYSA-N 1 0 547.530 6.994 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(F)cc(F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157915 562069854 /nfs/dbraw/zinc/06/98/54/562069854.db2.gz ZLWGIZOKJOVYDM-UHFFFAOYSA-N 1 0 514.620 5.965 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1 ZINC000038159105 562070278 /nfs/dbraw/zinc/07/02/78/562070278.db2.gz QZNWQZSIGQKWGL-UHFFFAOYSA-N 1 0 563.872 9.334 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(=O)OCC ZINC000038158908 562070291 /nfs/dbraw/zinc/07/02/91/562070291.db2.gz XBNVNALTKMMEFV-UHFFFAOYSA-O 1 0 622.868 7.703 1 30 KKEFRO CCCCCCCCCCCCCCOc1c(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cccc1OC ZINC000038159134 562070425 /nfs/dbraw/zinc/07/04/25/562070425.db2.gz QFVRIKLHZAWCHA-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CCCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159132 562070433 /nfs/dbraw/zinc/07/04/33/562070433.db2.gz FXWYCYRDJVLTPR-UHFFFAOYSA-N 1 0 577.899 9.458 1 30 KKEFRO C[N+](C)(C)[C@H](C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000038386332 562071750 /nfs/dbraw/zinc/07/17/50/562071750.db2.gz NXOSPBTUOXOFKQ-HKBQPEDESA-O 1 0 503.707 6.549 1 30 KKEFRO C[C@@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)C[NH2+]5)sc43)ccc21 ZINC000042804614 562088884 /nfs/dbraw/zinc/08/88/84/562088884.db2.gz OMNUQQMMTVDCHE-HQCZVFHSSA-N 1 0 611.703 5.084 1 30 KKEFRO CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)[C@H](C)CCCC(C)C)cc(OC)c1O ZINC000085597052 560063204 /nfs/dbraw/zinc/06/32/04/560063204.db2.gz FSXIKIXWPMLMPX-RTAHDDBTSA-N 1 0 593.809 7.231 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CCC(C)=O ZINC000085625015 560069482 /nfs/dbraw/zinc/06/94/82/560069482.db2.gz JJXVBFYXFYKPJT-GKJKNJDWSA-N 1 0 579.782 5.464 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]CCc5ccccc5)c4)c3)(C1(C)C)[C@@]2(O)OC ZINC000085546264 560070776 /nfs/dbraw/zinc/07/07/76/560070776.db2.gz NQIZMANHPDGHQZ-HOPGKFAZSA-N 1 0 569.742 5.439 1 30 biogenic,in-vitro KKEFRO C[NH2+]Cc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H]([C@@](C)(C4CCCCC4)O1)[C@@]([NH3+])(CCO)[C@H]3C#CC2 ZINC000085543083 560071154 /nfs/dbraw/zinc/07/11/54/560071154.db2.gz ZUTFLIDBRDVETE-MWFPVQDLSA-N 1 0 534.785 5.234 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCC[NH+]1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000043100108 562645888 /nfs/dbraw/zinc/64/58/88/562645888.db2.gz JKZJNAOGFYCHQT-UHFFFAOYSA-N 1 0 524.838 8.063 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043101121 562645940 /nfs/dbraw/zinc/64/59/40/562645940.db2.gz XOPZOYJMGKQERZ-XUBXQQAOSA-N 1 0 608.908 7.703 1 30 KKEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCC(=O)OCc1ccccc1 ZINC000043328047 562647849 /nfs/dbraw/zinc/64/78/49/562647849.db2.gz GKVLRYZVOFSXSK-IZLXSDGUSA-N 1 0 529.766 5.646 1 30 KKEFRO CCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043335229 562647868 /nfs/dbraw/zinc/64/78/68/562647868.db2.gz CKWCSSQWWSHMHS-UHFFFAOYSA-N 1 0 546.693 6.743 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCC[N+](C)(C)C)OC(C)=O ZINC000043379744 562648121 /nfs/dbraw/zinc/64/81/21/562648121.db2.gz CYKGBXDYFFDMFY-GDLZYMKVSA-N 1 0 514.812 7.226 1 30 KKEFRO CO/N=C1\C[C@]2(C)CC[C@H]3C4=C[C@@H]5O[C@@]6(CC(C)(C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@]3(C)[C@@]2(C)C[C@H]1[NH3+] ZINC000043380047 562648150 /nfs/dbraw/zinc/64/81/50/562648150.db2.gz CNONUDYPVLYBEP-UKZVUTMGSA-N 1 0 500.724 5.044 1 30 KKEFRO CC1CC[NH+](C2CCN([C@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043382072 562648173 /nfs/dbraw/zinc/64/81/73/562648173.db2.gz YFNCNIXIJDBQQG-AREMUKBSSA-N 1 0 591.587 6.599 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000044182460 562652541 /nfs/dbraw/zinc/65/25/41/562652541.db2.gz WCDOHQVMACLXGG-UHFFFAOYSA-N 1 0 563.872 9.068 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000044305506 562653469 /nfs/dbraw/zinc/65/34/69/562653469.db2.gz ALMJCGGZFLDJGR-YTCPBCGMSA-O 1 0 550.805 5.400 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[NH2+][C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCCC(=Cc2ccccc2Cl)C1=O ZINC000044351729 562654833 /nfs/dbraw/zinc/65/48/33/562654833.db2.gz MTIGDRNTDVVTCC-AEFWWWAKSA-N 1 0 614.572 9.490 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2Cc2ccccc2)c(Cl)c1 ZINC000044387351 562656124 /nfs/dbraw/zinc/65/61/24/562656124.db2.gz DQQSOBJJPXQOCT-UHFFFAOYSA-N 1 0 626.230 7.889 1 30 KKEFRO CCNC(=O)O[C@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044404618 562656447 /nfs/dbraw/zinc/65/64/47/562656447.db2.gz IYINYGZMZPUBOK-PZJWPPBQSA-N 1 0 566.058 5.635 1 30 KKEFRO Cc1ccc(-c2nc3cc(C(=O)NC4CCC([N@@H+]5CCCc6ccc(C#N)cc6C5)CC4)ccc3[nH]2)cc1 ZINC000045188508 562658322 /nfs/dbraw/zinc/65/83/22/562658322.db2.gz FOSCGJXPBYPDHN-UHFFFAOYSA-N 1 0 503.650 5.899 1 30 KKEFRO COC(=O)c1cccc(C#CCCOCCCCCC[NH2+]C[C@H](O)c2cc(Cl)c(N)c(Cl)c2)c1 ZINC000045226730 562659335 /nfs/dbraw/zinc/65/93/35/562659335.db2.gz UKYGEIYKKMLNBG-DEOSSOPVSA-N 1 0 507.458 5.004 1 30 KKEFRO C[NH+]1CCN(Cc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3ccc(Cl)cc3Cl)nc2)CC1 ZINC000045244922 562659675 /nfs/dbraw/zinc/65/96/75/562659675.db2.gz PUPJNCZQOQCZBP-UHFFFAOYSA-N 1 0 503.437 5.966 1 30 KKEFRO C[C@H]([NH2+]C(C)(C)C(=O)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045287256 562660180 /nfs/dbraw/zinc/66/01/80/562660180.db2.gz AARCRFRELZYFFF-RXFWQSSRSA-N 1 0 513.041 6.588 1 30 KKEFRO [NH2+]=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000045496867 562662717 /nfs/dbraw/zinc/66/27/17/562662717.db2.gz ZKGCHTUYVMLBSI-XMMPIXPASA-N 1 0 519.630 5.066 1 30 KKEFRO CCC[N@H+](CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)[C@@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000045498783 562662826 /nfs/dbraw/zinc/66/28/26/562662826.db2.gz VZFYQAAXSLVYIL-UUWRZZSWSA-N 1 0 514.717 7.635 1 30 in-vitro KKEFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C(=C/c4ccc(C#N)cc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1 ZINC000048308954 562663147 /nfs/dbraw/zinc/66/31/47/562663147.db2.gz OGBKECKONKXETF-MNMTYVCRSA-N 1 0 608.742 6.637 1 30 KKEFRO Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)NCCCC[NH+]1CCC(c2ccc3c(c2OCCO)CCCC3)CC1 ZINC000049605142 562665397 /nfs/dbraw/zinc/66/53/97/562665397.db2.gz JTOSTHCGTJOHOE-UHFFFAOYSA-N 1 0 572.775 5.630 1 30 KKEFRO O=C(C=Cc1ccc(F)c(Br)c1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000049605436 562665854 /nfs/dbraw/zinc/66/58/54/562665854.db2.gz JDLMQORQAAGOEY-XYOKQWHBSA-N 1 0 538.505 7.478 1 30 KKEFRO CCOc1cc(CC)ccc1C1CC[NH+](CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049605533 562665998 /nfs/dbraw/zinc/66/59/98/562665998.db2.gz XIEYEEJGLDSCGQ-UHFFFAOYSA-N 1 0 564.774 6.260 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000049605705 562666223 /nfs/dbraw/zinc/66/62/23/562666223.db2.gz SADYBGPARXEJSS-LDADJPATSA-N 1 0 630.701 9.015 1 30 KKEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 ZINC000049615255 562666618 /nfs/dbraw/zinc/66/66/18/562666618.db2.gz WOHASPTUMGHGNJ-ULSMIBBESA-N 1 0 722.855 5.960 1 30 KKEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1 ZINC000049615918 562666752 /nfs/dbraw/zinc/66/67/52/562666752.db2.gz YBVRQIXRQLHGHQ-JKONGMBZSA-N 1 0 720.839 5.336 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000049626172 562667043 /nfs/dbraw/zinc/66/70/43/562667043.db2.gz ZPVYKGUSRWBHRU-NTUHNPAUSA-N 1 0 645.491 7.367 1 30 KKEFRO Cc1cc(OCCC[N@H+]2CCCC[C@H]2C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049626273 562667093 /nfs/dbraw/zinc/66/70/93/562667093.db2.gz TZLFDBMYRJBFKW-JOCHJYFZSA-N 1 0 594.539 7.065 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCSCC5)cn4)ccc32)c(Cl)cc1Cl ZINC000049678566 562668580 /nfs/dbraw/zinc/66/85/80/562668580.db2.gz INUBRMUVKLXYCK-UHFFFAOYSA-N 1 0 536.488 6.776 1 30 KKEFRO O=S(=O)(N=C(NCCCC[NH+]1CCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000049708713 562671054 /nfs/dbraw/zinc/67/10/54/562671054.db2.gz LRLWPBQFMHEFCW-NDEPHWFRSA-N 1 0 598.600 6.007 1 30 KKEFRO N#Cc1ccc(/C=C/C(=O)NCCCCC[N@H+]2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000049710177 562671554 /nfs/dbraw/zinc/67/15/54/562671554.db2.gz XLMXACASIFTDQQ-FMIVXFBMSA-N 1 0 562.036 5.770 1 30 KKEFRO Cc1cc(OCCC[NH+]2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049723308 562673219 /nfs/dbraw/zinc/67/32/19/562673219.db2.gz IQQPUJLADMWZEV-UHFFFAOYSA-N 1 0 580.512 6.677 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000049745255 562673755 /nfs/dbraw/zinc/67/37/55/562673755.db2.gz HKWQUHYSLBTHAM-VZUCSPMQSA-N 1 0 631.464 6.977 1 30 KKEFRO C[NH+](C)CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049762647 562676670 /nfs/dbraw/zinc/67/66/70/562676670.db2.gz LXWNJEHYGRSICU-QHCPKHFHSA-N 1 0 558.494 6.991 1 30 KKEFRO C[NH+](C)CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049762644 562676687 /nfs/dbraw/zinc/67/66/87/562676687.db2.gz LXWNJEHYGRSICU-HSZRJFAPSA-N 1 0 558.494 6.991 1 30 KKEFRO CN1CC[NH+](CCCC#Cc2cnn3c2nccc3-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000049775124 562678889 /nfs/dbraw/zinc/67/88/89/562678889.db2.gz YIICPBQWCOBAJU-UHFFFAOYSA-N 1 0 546.597 5.047 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(C[NH+](C)C)cn4)c(OC)cc32)c(Cl)cc1Cl ZINC000049777452 562680048 /nfs/dbraw/zinc/68/00/48/562680048.db2.gz NSFMUOCUFKWQKN-SOFGYWHQSA-N 1 0 534.447 6.801 1 30 KKEFRO Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](C[NH3+])C(=O)N(Cc3cc(CCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 ZINC000049780715 562682138 /nfs/dbraw/zinc/68/21/38/562682138.db2.gz QZRDZGGZGABLDM-SANMLTNESA-N 1 0 613.029 7.732 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CC[N@@H+](C(C)(C)C)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780849 562682397 /nfs/dbraw/zinc/68/23/97/562682397.db2.gz LRJYGHMKTIYPPQ-MWTPLJDYSA-N 1 0 624.641 8.065 1 30 KKEFRO CCCCCCCCCN1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000049881448 562690815 /nfs/dbraw/zinc/69/08/15/562690815.db2.gz OYKJQSSAMKVOJU-MQAKNACASA-N 1 0 502.828 6.098 1 30 KKEFRO N#Cc1cnc2c(Cl)cc(NCc3cn(CC[NH+]4CCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881812 562691123 /nfs/dbraw/zinc/69/11/23/562691123.db2.gz VPIJADRNMMBPHN-UHFFFAOYSA-N 1 0 539.446 5.985 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)ncc1Br ZINC000053276536 562697058 /nfs/dbraw/zinc/69/70/58/562697058.db2.gz IUFDRXISCFFTSS-UHFFFAOYSA-N 1 0 526.866 6.250 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3cccc(Cl)c3)CC2)ncc1Br ZINC000053298374 562697526 /nfs/dbraw/zinc/69/75/26/562697526.db2.gz VNXLEXMHJHNNFA-UHFFFAOYSA-N 1 0 526.866 6.250 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053314081 562697660 /nfs/dbraw/zinc/69/76/60/562697660.db2.gz MKNLUHGSMDKPJF-ZQAZVOLISA-N 1 0 613.721 5.831 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2c1 ZINC000053313973 562697675 /nfs/dbraw/zinc/69/76/75/562697675.db2.gz LMQSVLCCQFOWTE-UHFFFAOYSA-N 1 0 531.582 5.290 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@@H+](C(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058534068 562698683 /nfs/dbraw/zinc/69/86/83/562698683.db2.gz KIUXAFWJYVVELR-JPYHZWLXSA-N 1 0 556.097 6.489 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[NH2+]C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058581205 562699778 /nfs/dbraw/zinc/69/97/78/562699778.db2.gz RCFUEUCKJWLBKQ-BKSPAHHJSA-N 1 0 514.016 5.369 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)Cc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058584059 562700230 /nfs/dbraw/zinc/70/02/30/562700230.db2.gz SPNOGNDTROPOFG-XMMPIXPASA-N 1 0 522.427 5.344 1 30 KKEFRO CO/N=C1\C[C@H]2Oc3c4c(cc(OCC5CC5)c3Br)C[NH2+][C@H](CO)C[C@@]42[C@H](SCc2ccc(OC)cc2)C1 ZINC000058591221 562700388 /nfs/dbraw/zinc/70/03/88/562700388.db2.gz IKGMLEFAZJXZJE-YTQGRRGHSA-N 1 0 603.579 5.198 1 30 KKEFRO COC[C@@H](C)[N@H+]1C[C@@H](c2ccc(F)cc2F)[C@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)C1 ZINC000058639026 562701215 /nfs/dbraw/zinc/70/12/15/562701215.db2.gz DSVBYGCIHQONRH-ZXSCSJPZSA-N 1 0 586.123 6.116 1 30 KKEFRO C=C(C[NH+]1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000058650858 562701261 /nfs/dbraw/zinc/70/12/61/562701261.db2.gz UVRGUULEKWIGHV-FIRIVFDPSA-N 1 0 629.720 6.557 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c3ccccc3cc(Br)c21 ZINC000059796648 562702394 /nfs/dbraw/zinc/70/23/94/562702394.db2.gz WIUHUAXZNOIALG-LJAQVGFWSA-N 1 0 512.576 9.032 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000064245727 562704537 /nfs/dbraw/zinc/70/45/37/562704537.db2.gz WUOUCPPKKSJTJL-BENRWUELSA-N 1 0 634.592 7.623 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064373403 562704835 /nfs/dbraw/zinc/70/48/35/562704835.db2.gz DYJOGFWIUSUXOK-VWLOTQADSA-N 1 0 536.454 5.386 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CCC[C@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064415757 562704987 /nfs/dbraw/zinc/70/49/87/562704987.db2.gz NFQYIJFUVNMCIC-YZIKFRCASA-N 1 0 511.041 5.152 1 30 KKEFRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CC[NH3+] ZINC000064513669 562706449 /nfs/dbraw/zinc/70/64/49/562706449.db2.gz OZZBVBUDFYIDQU-WXONLLKRSA-N 1 0 631.898 7.971 1 30 KKEFRO CON=C1C2[C@H](c3ccc(F)cc3)N[C@H](c3ccc(F)cc3)C1[C@@H](c1ccc(F)cc1)[NH2+][C@H]2c1ccc(F)cc1 ZINC000064527713 562707128 /nfs/dbraw/zinc/70/71/28/562707128.db2.gz BOGZNJGWSOHKSI-IKTFRGFKSA-N 1 0 545.580 6.949 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[NH2+]C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064540306 562707734 /nfs/dbraw/zinc/70/77/34/562707734.db2.gz GWVQSXPCYOIETL-QLEDGFRCSA-N 1 0 516.457 5.153 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000064585795 562708815 /nfs/dbraw/zinc/70/88/15/562708815.db2.gz SADYBGPARXEJSS-PDGQHHTCSA-N 1 0 630.701 9.015 1 30 KKEFRO O=C(C=Cc1cccc(Cl)c1Cl)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064585874 562708816 /nfs/dbraw/zinc/70/88/16/562708816.db2.gz ZJCIUIWCAIUEHG-RAXLEYEMSA-N 1 0 510.509 7.883 1 30 KKEFRO FC(F)(F)c1ccc(CN[C@H]2CCCC[C@@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074802 562709909 /nfs/dbraw/zinc/70/99/09/562709909.db2.gz LJFMMJXJRLTLPY-PMACEKPBSA-N 1 0 566.430 7.952 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2ccccc2C#N)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071330867 562719199 /nfs/dbraw/zinc/71/91/99/562719199.db2.gz KFLZBSIZBHCUHQ-HMILPKGGSA-N 1 0 605.488 7.320 1 30 KKEFRO Brc1cc(Br)cc(CSc2ccc(NC(NC3CCCCC3)=[NH+]C3CCCCC3)cc2)c1 ZINC000071331855 562719294 /nfs/dbraw/zinc/71/92/94/562719294.db2.gz DVQUBYCFVGDHNF-UHFFFAOYSA-N 1 0 579.446 8.527 1 30 KKEFRO CCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 ZINC000072105115 562720669 /nfs/dbraw/zinc/72/06/69/562720669.db2.gz TUEHAIDLYWHVRV-UHFFFAOYSA-N 1 0 541.414 9.948 1 30 KKEFRO CON=C1C2[C@H](c3ccc(SC)cc3)N[C@H](c3ccc(SC)cc3)C1[C@@H](c1ccc(SC)cc1)[NH2+][C@H]2c1ccc(SC)cc1 ZINC000072147650 562729781 /nfs/dbraw/zinc/72/97/81/562729781.db2.gz VKNNYYREWOBSAN-REWAUSFUSA-N 1 0 657.996 9.280 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H]([NH2+]Cc4ccccc4)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072147805 562729849 /nfs/dbraw/zinc/72/98/49/562729849.db2.gz QTKOZNOELLHMIX-PQRANODCSA-N 1 0 620.609 7.502 1 30 KKEFRO N#C[C@H](CCCC[NH3+])NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)c1 ZINC000073140244 562733579 /nfs/dbraw/zinc/73/35/79/562733579.db2.gz QKEXCTCUWLBMGS-HKBQPEDESA-N 1 0 632.740 6.125 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073222356 562736376 /nfs/dbraw/zinc/73/63/76/562736376.db2.gz DMPYIDWDIPMNMX-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OCCCCNC(=O)OCc4ccccc4)=C(C)NC(=[NH+]1)N32 ZINC000073295851 562737677 /nfs/dbraw/zinc/73/76/77/562737677.db2.gz AVJZKLZPTTVVON-OZNIXHKMSA-N 1 0 552.760 6.215 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2ccccc2)c2ccc(C#N)cc2)CC1 ZINC000082154121 562740309 /nfs/dbraw/zinc/74/03/09/562740309.db2.gz DHSQGXFCXJFINF-OAQYLSRUSA-N 1 0 536.507 5.940 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc(OCCCC)c(OCCCC)cc1CC2 ZINC000084596574 562743731 /nfs/dbraw/zinc/74/37/31/562743731.db2.gz JKMNXRHUEVQNAS-UHFFFAOYSA-N 1 0 548.788 8.628 1 30 KKEFRO N#Cc1ccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597557 562743959 /nfs/dbraw/zinc/74/39/59/562743959.db2.gz DFKKUJNCEIXICW-UMSFTDKQSA-N 1 0 587.595 7.725 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC(=O)c3ccc(OC)cc3)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084616278 562744546 /nfs/dbraw/zinc/74/45/46/562744546.db2.gz APHSADYWHILLQO-UHFFFAOYSA-N 1 0 568.690 7.219 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CC[NH+](C)C ZINC000084653007 562746739 /nfs/dbraw/zinc/74/67/39/562746739.db2.gz FVHRPBPPQDUXSJ-UHFFFAOYSA-N 1 0 545.043 5.766 1 30 KKEFRO CCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084739694 562752015 /nfs/dbraw/zinc/75/20/15/562752015.db2.gz MRWJLUMZUUVLDI-UHFFFAOYSA-N 1 0 566.803 8.155 1 30 KKEFRO CCCCCC[C@@H](C[NH+]1CCC(COc2ccc(/C(=N\OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O ZINC000084759562 562752987 /nfs/dbraw/zinc/75/29/87/562752987.db2.gz VOEJKZSCBPKDQB-XWTGAQIZSA-N 1 0 564.554 6.917 1 30 KKEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 ZINC000095535735 562753817 /nfs/dbraw/zinc/75/38/17/562753817.db2.gz PNMMECGLBBLQDQ-VHNZTDDISA-N 1 0 756.872 6.504 1 30 KKEFRO CNCC(=O)OCc1ccc(Cl)cc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095537870 562754419 /nfs/dbraw/zinc/75/44/19/562754419.db2.gz GEEAPEJKRRVYKA-UARJTGKKSA-N 1 0 751.236 5.843 1 30 KKEFRO CCN(C/C(=N\OC)[C@H](CC[NH+]1CCC(n2c3ccccc3n(CC(=O)NCCOC)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095541928 562756412 /nfs/dbraw/zinc/75/64/12/562756412.db2.gz AXBSORLKLUGMEI-OUADDPIDSA-N 1 0 806.619 7.155 1 30 KKEFRO OC1(c2ccccc2)CC[NH+](CC[C@@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/Oc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000095543674 562757427 /nfs/dbraw/zinc/75/74/27/562757427.db2.gz XUHIPXVIPADMBP-LDZCJSIOSA-N 1 0 739.584 10.140 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544822 562757905 /nfs/dbraw/zinc/75/79/05/562757905.db2.gz OSBKTCVFAHBWDT-UHFFFAOYSA-N 1 0 816.368 7.457 1 30 KKEFRO C=CCN(C(=O)Nc1ccc(OC(C)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544843 562757913 /nfs/dbraw/zinc/75/79/13/562757913.db2.gz UHBRCKZEFZHBHF-UHFFFAOYSA-N 1 0 814.396 7.369 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544910 562757989 /nfs/dbraw/zinc/75/79/89/562757989.db2.gz KKBQYISZBOGNCU-DHUJRADRSA-N 1 0 796.991 7.941 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCC[C@H](Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558037 562762346 /nfs/dbraw/zinc/76/23/46/562762346.db2.gz PTVMHGRZRNZSJJ-BGXNGEOVSA-N 1 0 786.685 9.917 1 30 KKEFRO CCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095560840 562763198 /nfs/dbraw/zinc/76/31/98/562763198.db2.gz SZRXDGRKOMGOSM-UHFFFAOYSA-O 1 0 510.695 6.558 1 30 KKEFRO CCCCCCCC[NH+]1CCN(CC(=O)Nc2ccc3c(c2)CCc2nnc(-c4cccc(Cl)c4)n2-3)CC1 ZINC000095587902 562774455 /nfs/dbraw/zinc/77/44/55/562774455.db2.gz VAFOCIXAXZFZBC-UHFFFAOYSA-N 1 0 535.136 5.603 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CC[NH+]3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000095607616 562782902 /nfs/dbraw/zinc/78/29/02/562782902.db2.gz KFQLZTUZBWUFQD-RUZDIDTESA-N 1 0 521.492 7.313 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610092 562784180 /nfs/dbraw/zinc/78/41/80/562784180.db2.gz SQNPCQVHVHOWEK-CNXGHNLYSA-N 1 0 754.600 6.079 1 30 KKEFRO CO/N=C(\CN(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095611901 562785140 /nfs/dbraw/zinc/78/51/40/562785140.db2.gz XIUWYQPZUOTMGU-FFEXHNSESA-N 1 0 740.594 7.811 1 30 KKEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCCCC[NH2+]CCN3C(=O)/C(=C/c4cc(OC)c(O)c(OC)c4)S/C3=N\c3ccccc3)C2=O)cc(OC)c1O ZINC000095615811 562787548 /nfs/dbraw/zinc/78/75/48/562787548.db2.gz VKHCEIXJXYOPMY-YBNOKYDJSA-N 1 0 838.021 8.190 1 30 KKEFRO Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)c(C#N)c3)nc12 ZINC000096167736 562790515 /nfs/dbraw/zinc/79/05/15/562790515.db2.gz XWXMQNBOTXZAPL-UHFFFAOYSA-N 1 0 519.436 6.397 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(C4CC[NH2+]CC4)cc2C3)cc1 ZINC000096270543 562793250 /nfs/dbraw/zinc/79/32/50/562793250.db2.gz BILSXWZYSWWEFT-UHFFFAOYSA-N 1 0 551.650 6.493 1 30 KKEFRO Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCC[N@@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272753 562794199 /nfs/dbraw/zinc/79/41/99/562794199.db2.gz HGDZQOURAWKDMV-JESSNVPPSA-N 1 0 566.745 7.085 1 30 KKEFRO Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCC[N@@H+]2[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000096272759 562794235 /nfs/dbraw/zinc/79/42/35/562794235.db2.gz FJURISNDHMTSAF-KTXSZLMTSA-N 1 0 566.745 7.085 1 30 KKEFRO C=CCc1cccc(C[C@H](NC(=O)c2cc(N3CCCC3)c(=O)n(CC=C)c2)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096273407 562794455 /nfs/dbraw/zinc/79/44/55/562794455.db2.gz QNIIVMQBRZCEHX-IXQHYERASA-N 1 0 650.864 5.664 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(C)(=O)=O ZINC000096302140 562796299 /nfs/dbraw/zinc/79/62/99/562796299.db2.gz XUWHUZSSFRJMRF-PSXMRANNSA-N 1 0 846.541 7.951 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCC(O)(O)CC1 ZINC000096307000 562796403 /nfs/dbraw/zinc/79/64/03/562796403.db2.gz CBNJCHVHBCJGBE-RMKNXTFCSA-N 1 0 628.129 5.753 1 30 KKEFRO O=C(Cn1c[n+](Cc2c3ccccc3oc2-c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000096910410 562800007 /nfs/dbraw/zinc/80/00/07/562800007.db2.gz KVMYIOTVHCECPC-UHFFFAOYSA-N 1 0 522.422 7.036 1 30 KKEFRO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](CC1CCCCC1)C2 ZINC000096913670 562800331 /nfs/dbraw/zinc/80/03/31/562800331.db2.gz GXJRZHPIKCATRC-UHFFFAOYSA-N 1 0 597.590 5.138 1 30 KKEFRO C[C@@H](c1ccc2oc3ccccc3c2c1)n1c[n+]([C@H](C(=O)c2ccccc2)c2ccccc2)c2ccccc21 ZINC000096915740 562801119 /nfs/dbraw/zinc/80/11/19/562801119.db2.gz RLOMZCVSIJVASK-WOPWWUTRSA-N 1 0 507.613 7.910 1 30 KKEFRO Cc1c(C#N)c2nc3ccc(Cl)cc3n2c(N2CCN(c3ccccc3F)CC2)c1CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000098083274 562805399 /nfs/dbraw/zinc/80/53/99/562805399.db2.gz WAAYGGQMNXTTHK-UHFFFAOYSA-N 1 0 626.155 6.291 1 30 KKEFRO C=C(c1c(C)cc[n+]([O-])c1C)N1CCC(C)([NH+]2CCC(/C(=N/OCC)c3ccc(Br)cc3)CC2)CC1 ZINC000100374548 562806927 /nfs/dbraw/zinc/80/69/27/562806927.db2.gz LAMGOYFKXRBFKU-CCFHIKDMSA-N 1 0 555.561 5.677 1 30 in-man KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000102261228 562813053 /nfs/dbraw/zinc/81/30/53/562813053.db2.gz GENLRMUFBFSRLA-ALHJQXIUSA-N 1 0 606.626 8.240 1 30 KKEFRO COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2/N=C2/CCCCN2C)ccc1OCC[NH+]1CCCC1 ZINC000103001073 562814001 /nfs/dbraw/zinc/81/40/01/562814001.db2.gz WQSLOQNEFVRBIN-MDVFONAFSA-N 1 0 567.155 6.950 1 30 KKEFRO C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000103173851 562815018 /nfs/dbraw/zinc/81/50/18/562815018.db2.gz LPYGEVVDKMRJEY-WYWPJXIQSA-N 1 0 570.354 7.701 1 30 KKEFRO COC(=O)c1ccc(C[NH+]2CCC(Nc3cc(Oc4c(C)cc(C#N)cc4C)ccc3[N+](=O)[O-])CC2)cc1 ZINC000103230409 562818182 /nfs/dbraw/zinc/81/81/82/562818182.db2.gz CFWFYZURJXETHI-UHFFFAOYSA-N 1 0 514.582 5.739 1 30 KKEFRO Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCCCCCNc3ccnc4cc(Cl)ccc43)cc2)o1 ZINC000103233316 562818478 /nfs/dbraw/zinc/81/84/78/562818478.db2.gz DUMZRWOKLDUBKZ-NTEUORMPSA-N 1 0 516.041 7.088 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccc(Cl)cc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248544 562820034 /nfs/dbraw/zinc/82/00/34/562820034.db2.gz HMSFDXCISPMZNG-LKUDQCMESA-N 1 0 597.155 8.486 1 30 KKEFRO Cc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248556 562820105 /nfs/dbraw/zinc/82/01/05/562820105.db2.gz ACPMTDPDLGKXAK-HPNDGRJYSA-N 1 0 546.711 8.132 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103293914 562824387 /nfs/dbraw/zinc/82/43/87/562824387.db2.gz ZJJAAVQLTPMBHT-TWHDSSIESA-N 1 0 520.711 5.223 1 30 KKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@@]3(c4ccc(C#N)cc4)C[C@@H]23)CC1 ZINC000113191749 562826331 /nfs/dbraw/zinc/82/63/31/562826331.db2.gz QXIJKQBZACKAMG-YIOBJHAYSA-N 1 0 543.609 5.308 1 30 KKEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CC[C@H]([NH+](C)C)CC1 ZINC000149586347 562842748 /nfs/dbraw/zinc/84/27/48/562842748.db2.gz VKFOQIFPQVNLLW-WDDWZANVSA-N 1 0 622.720 5.769 1 30 KKEFRO CC[N@H+](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 562844288 /nfs/dbraw/zinc/84/42/88/562844288.db2.gz NZYAMOSPSXLAJV-GIHBHPKSSA-N 1 0 796.962 5.214 1 30 KKEFRO COc1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000162689892 562849269 /nfs/dbraw/zinc/84/92/69/562849269.db2.gz VHQVJYKYAGBACO-UDKJZQBVSA-N 1 0 662.683 7.890 1 30 KKEFRO O=C(CCCCC[C@H]1c2nc(Cc3ccccc3)c(o2)[C@H](Cc2ccccc2)CCCCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000169291446 562851919 /nfs/dbraw/zinc/85/19/19/562851919.db2.gz UYJXMQDQMVVXSA-LFGICVIVSA-N 1 0 674.890 7.999 1 30 KKEFRO CCCCCC(N[C@H](C)CCC[NH+](CC)CC)=C1C(=O)[C@H](CCSC)N(C(=O)C[C@@H](C)CC(C)(C)C)C1=O ZINC000169309208 562854235 /nfs/dbraw/zinc/85/42/35/562854235.db2.gz FISVJKOVWSOWHL-VZARGRQASA-N 1 0 551.882 6.443 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)NC(CCCOc1ccccc1)=C1C(=O)[C@@H](CC(C)C)N(C(=O)c2ccccc2)C1=O ZINC000169310896 562855000 /nfs/dbraw/zinc/85/50/00/562855000.db2.gz PENMWDGVFZGNIR-AOPVYOTISA-N 1 0 561.767 5.866 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)NC(CCCOc1ccccc1)=C1C(=O)[C@H](CC(C)C)N(C(=O)c2ccccc2)C1=O ZINC000169310897 562855008 /nfs/dbraw/zinc/85/50/08/562855008.db2.gz PENMWDGVFZGNIR-XWGOPELZSA-N 1 0 561.767 5.866 1 30 KKEFRO CC(=O)Nc1cccc(C2CC[NH+](Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C#N)cc4)cc3)CC2)c1 ZINC000169321672 562856704 /nfs/dbraw/zinc/85/67/04/562856704.db2.gz PUYOHXNYDSBKOM-UHFFFAOYSA-N 1 0 553.666 6.466 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000169335802 562859729 /nfs/dbraw/zinc/85/97/29/562859729.db2.gz NXJZYXAFHJSPLX-XIFFEERXSA-N 1 0 555.634 9.999 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc(Cl)c2cc3cccc(Cl)c3cc21 ZINC000169336082 562859800 /nfs/dbraw/zinc/85/98/00/562859800.db2.gz ZSLHLBLNCZBSHY-SSEXGKCCSA-N 1 0 502.570 9.576 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(Cl)cc2ccc(-c3ccc(Cl)cc3)nc21 ZINC000169337322 562859966 /nfs/dbraw/zinc/85/99/66/562859966.db2.gz UHTSXNQQHPWKCX-SSEXGKCCSA-N 1 0 529.596 9.485 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338566 562860276 /nfs/dbraw/zinc/86/02/76/562860276.db2.gz DRBZNRJRVQFPGE-SSEXGKCCSA-N 1 0 569.674 10.307 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccc(Cl)cc21 ZINC000169338642 562860314 /nfs/dbraw/zinc/86/03/14/562860314.db2.gz FLKBAWGNPQVVNF-MGBGTMOVSA-N 1 0 583.257 9.629 1 30 KKEFRO COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@@H]3CCCCCCCCC[C@@]23OC)cc(OC)c1 ZINC000169344462 562861352 /nfs/dbraw/zinc/86/13/52/562861352.db2.gz FHOXRZJXJBGHFO-JUEMODKUSA-N 1 0 538.729 5.625 1 30 KKEFRO CC(C)(C)C[NH+]1CCC2(CN(c3ccccc3Nc3nnc(-c4ccc(C(C)(C)C)cc4)s3)c3c2c(C#N)ccc3O)CC1 ZINC000169347488 562861959 /nfs/dbraw/zinc/86/19/59/562861959.db2.gz PFXQKDDRXQXILN-UHFFFAOYSA-N 1 0 606.840 8.355 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000169352426 562863069 /nfs/dbraw/zinc/86/30/69/562863069.db2.gz ALMJCGGZFLDJGR-AWCRTANDSA-O 1 0 550.805 5.400 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12 ZINC000169359348 562864057 /nfs/dbraw/zinc/86/40/57/562864057.db2.gz ITIBCWNNJDPPDF-AQSZECPKSA-N 1 0 657.667 7.753 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@H]1c1ccc(C(F)(F)F)cc1 ZINC000169704544 562869065 /nfs/dbraw/zinc/86/90/65/562869065.db2.gz QEPPBEGHVVJSNW-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO CCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CC[N@@H+](CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1 ZINC000224829032 562880579 /nfs/dbraw/zinc/88/05/79/562880579.db2.gz VGQHGZLUKWDTFT-UHFFFAOYSA-N 1 0 580.810 7.874 1 30 KKEFRO COc1cc(C#CC(=O)OCCC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299826618 562883920 /nfs/dbraw/zinc/88/39/20/562883920.db2.gz NVENCXMABLSZJS-UHFFFAOYSA-N 1 0 569.654 5.483 1 30 KKEFRO CS(=O)(=O)CC[N+](=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000299851225 562890724 /nfs/dbraw/zinc/89/07/24/562890724.db2.gz BTXMTMXPGKEXCD-MKNNEFPQSA-N 1 0 595.052 6.131 1 30 KKEFRO O=C(/C=C/c1ccccc1Cl)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299852832 562890984 /nfs/dbraw/zinc/89/09/84/562890984.db2.gz YDKAMDQEGBOVMC-HARVSQBFSA-N 1 0 586.136 5.443 1 30 KKEFRO CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H]([NH2+][C@@H]2CCc3cc(-c4ccc(C#N)cc4)ccc32)C1 ZINC000299864489 562894129 /nfs/dbraw/zinc/89/41/29/562894129.db2.gz RLNCZUUYOALZJU-PXTZSQHASA-N 1 0 571.687 7.601 1 30 KKEFRO Cn1cccc2ccc(=[NH+]C([O-])=C3C=CC(=NC(=O)c4ccc(C(=O)Nc5ccc6ccc[n+](C)c6c5)cc4)C=C3)cc1-2 ZINC000377848860 562896436 /nfs/dbraw/zinc/89/64/36/562896436.db2.gz VLJNBHOYBRDZRG-UHFFFAOYSA-O 1 0 566.641 5.438 1 30 KKEFRO CCCCCCCCCCCCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000473115288 562898989 /nfs/dbraw/zinc/89/89/89/562898989.db2.gz RIFLIFBLMSOKBS-UHFFFAOYSA-N 1 0 588.853 9.900 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000473127267 562899820 /nfs/dbraw/zinc/89/98/20/562899820.db2.gz VMDKGVROYULQNK-MRNGAQBPSA-N 1 0 583.901 11.211 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccc5)cc4nc32)cc1 ZINC000473153688 562902023 /nfs/dbraw/zinc/90/20/23/562902023.db2.gz CHXYWNDIZQCUPF-WJOKGBTCSA-N 1 0 652.796 5.946 1 30 KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CC[NH+](C)C)c1cccc(Br)c1 ZINC000653697851 562907156 /nfs/dbraw/zinc/90/71/56/562907156.db2.gz VBVMGRCNUWHODZ-PSXMRANNSA-N 1 0 638.606 7.647 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(-n3cccc3)cc2)C1 ZINC000653708508 562907954 /nfs/dbraw/zinc/90/79/54/562907954.db2.gz SPHDJSUNQKQRDK-UHFFFAOYSA-N 1 0 638.900 5.700 1 30 KKEFRO C[NH+](C)CCOC(=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](O)CC[C@@]34C)[C@@H]2C1 ZINC000653725335 562909047 /nfs/dbraw/zinc/90/90/47/562909047.db2.gz CETWLPWQNRYATO-JYVVQSDUSA-N 1 0 541.817 6.433 1 30 KKEFRO CCC1=C[C@H]2C[N@+](CC(=O)/C=C/c3ccc(Cl)cc3)(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1c(OC)cc(N)cc1OC)C2 ZINC000653749355 562910603 /nfs/dbraw/zinc/91/06/03/562910603.db2.gz IUWBBLPJCGFFRW-YMHUVUTNSA-N 1 0 669.242 6.892 1 30 KKEFRO CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)OCCN5CC[NH+](C)CC5)(C3=O)[C@@]14O2 ZINC000653755689 562910925 /nfs/dbraw/zinc/91/09/25/562910925.db2.gz SKWLQRYXMCNOER-BRUOGCMUSA-N 1 0 756.981 6.975 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccccc4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791940 562912709 /nfs/dbraw/zinc/91/27/09/562912709.db2.gz PGDSEUHFGXWWEG-OIDHKYIRSA-N 1 0 541.675 5.348 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653792958 562912771 /nfs/dbraw/zinc/91/27/71/562912771.db2.gz SPYFGNXXKYYAOU-QPPIDDCLSA-N 1 0 599.755 5.974 1 30 KKEFRO COc1ccc(C(=O)Cn2c(C)[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3ccccc32)cc1 ZINC000653793844 562912849 /nfs/dbraw/zinc/91/28/49/562912849.db2.gz FBTCETSDHLRVOS-PQQNNWGCSA-N 1 0 585.728 5.665 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc43)cc21 ZINC000653850050 562915427 /nfs/dbraw/zinc/91/54/27/562915427.db2.gz DHFNHCUTHIREFU-UHFFFAOYSA-N 1 0 504.674 6.475 1 30 KKEFRO CCCCCCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653864112 562916152 /nfs/dbraw/zinc/91/61/52/562916152.db2.gz DOKZPENNVMUMHL-UHFFFAOYSA-N 1 0 573.799 9.100 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510086 565134302 /nfs/dbraw/zinc/13/43/02/565134302.db2.gz RNEVCTGEBZGPKN-ZWXRVHESSA-N 1 0 656.848 5.655 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)CC34CCCC4)s2)s1 ZINC000085592319 565146957 /nfs/dbraw/zinc/14/69/57/565146957.db2.gz UOTXUZNTWJLNRY-MHPNLKRKSA-N 1 0 632.896 6.861 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H]2[C@@H](COC)[C@H]3C[C@@H](NC(N)=[NH2+])CCC3=C3CC[C@H](C)C[C@H]32)c1 ZINC000085624975 565158211 /nfs/dbraw/zinc/15/82/11/565158211.db2.gz VYAYCUKMVLVYTO-GCYSYSFFSA-N 1 0 605.864 7.106 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C(=O)C[C@H](CCNC(N)=[NH2+])[C@H]2CCCCC)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627469 565160715 /nfs/dbraw/zinc/16/07/15/565160715.db2.gz VPEMITIFSOZXJZ-ONKLPUJUSA-N 1 0 644.898 5.870 1 30 biogenic,in-vitro KKEFRO COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)c(Cc2cnc(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630603 565162980 /nfs/dbraw/zinc/16/29/80/565162980.db2.gz UZRBOYBEOHECOR-ZHACJKMWSA-N 1 0 611.827 7.058 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](CC[C@@H]3C[C@@H]4CCC(=O)C[C@H]4[NH2+]C34CCCCC4)C[C@H]1O)C(=O)CC2 ZINC000085631186 565163421 /nfs/dbraw/zinc/16/34/21/565163421.db2.gz DANDLZOYFYDBPA-DZPFHPAOSA-N 1 0 619.843 5.753 1 30 biogenic,in-vitro KKEFRO CC[C@@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C ZINC000100772940 571816847 /nfs/dbraw/zinc/81/68/47/571816847.db2.gz ULQXKOIGVXLOOC-ZGTBNURHSA-N 1 0 500.684 5.703 1 30 endogenous,in-man KKEFRO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N+](C)(Cc1ccccc1)NC(=O)c1ccccc1 ZINC000013906764 717110120 /nfs/dbraw/zinc/11/01/20/717110120.db2.gz KTCIZECZUWZDHY-MCYRVCNVSA-O 1 0 504.651 5.050 1 30 in-vitro KKEFRO C=C(C)[C@H]1[C@@H](c2cc(CC[N+](C)(C)[O-])ccc2OC)C=C(C)C[C@@H]1c1cc(CC[NH+](C)C)ccc1OC ZINC000238769493 717163166 /nfs/dbraw/zinc/16/31/66/717163166.db2.gz SPNLZJPKEVCIMM-MZMMNKLXSA-N 1 0 506.731 6.334 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCc3cc4ccc(O)cc4cc3CO)c2)c1 ZINC000085596127 291887435 /nfs/dbraw/zinc/88/74/35/291887435.db2.gz RUXRQPUIHKBCCQ-UMSFTDKQSA-N 1 0 655.836 6.818 1 30 biogenic,in-vitro KKEFRO 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]([NH3+])C=O ZINC000085544915 291892841 /nfs/dbraw/zinc/89/28/41/291892841.db2.gz GNMRHYDYGAFNLI-NKQIOYEVSA-N 1 0 502.787 7.626 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC)CC34CCCC4)s2)s1 ZINC000085592309 291899415 /nfs/dbraw/zinc/89/94/15/291899415.db2.gz LTCGCTVHEWJZTD-RWPJIMMISA-N 1 0 656.918 7.256 1 30 biogenic,in-vitro KKEFRO CCCCCc1c(CCCC[C@@H]2C=CC(=O)C[C@@H]2C[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4CC#CO2)c3)cccc1NC(=[NH2+])NC ZINC000150347057 291935109 /nfs/dbraw/zinc/93/51/09/291935109.db2.gz VSCWIUNHEKLEKL-CFGHKTAWSA-N 1 0 798.037 10.273 1 30 biogenic,in-vitro KKEFRO CCC[C@H]1[C@@]23C=C[C@H]4C#CC[C@H](C[C@H]5CCC[C@@H]6C=CC=C[C@@H]56)CC(=O)C(OC2=O)[C@@]3(C4)[C@]12OC(=O)c1c2cccc1CCC[NH3+] ZINC000150359630 291938236 /nfs/dbraw/zinc/93/82/36/291938236.db2.gz VMUBXDKQDMPAKV-CICVHWQJSA-N 1 0 619.802 7.211 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCC[n+]1ccc(C[C@@H](O)c2c(C)[nH]c3ccccc32)c2ccccc21 ZINC000072136169 553644363 /nfs/dbraw/zinc/64/43/63/553644363.db2.gz DQTKPCZNHPWCBC-PGUFJCEWSA-N 1 0 527.817 9.674 1 30 KKEFRO CC[NH+](CC)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000003802099 561682520 /nfs/dbraw/zinc/68/25/20/561682520.db2.gz KVSOOFXOEDQCJD-SANMLTNESA-N 1 0 504.186 6.732 1 30 KKEFRO Cc1cccc2c(C#N)c(C(=O)NC3CC[NH+](C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c21 ZINC000003816191 561682967 /nfs/dbraw/zinc/68/29/67/561682967.db2.gz MCLVKEPZVPUETD-UHFFFAOYSA-N 1 0 522.074 5.842 1 30 in-vitro KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003510 561700967 /nfs/dbraw/zinc/70/09/67/561700967.db2.gz BPCKUGLTPMPMRZ-UHFFFAOYSA-N 1 0 587.852 5.217 1 30 KKEFRO Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCC[NH+]3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000003979291 561692191 /nfs/dbraw/zinc/69/21/91/561692191.db2.gz SQCNBRHPDWAEHY-UHFFFAOYSA-N 1 0 519.689 5.604 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000003979960 561692401 /nfs/dbraw/zinc/69/24/01/561692401.db2.gz GWJDUOBMDIOPJP-HSZRJFAPSA-N 1 0 512.507 5.488 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000003987162 561692957 /nfs/dbraw/zinc/69/29/57/561692957.db2.gz RJRDIIPUSBRZHK-XIFFEERXSA-N 1 0 573.568 7.192 1 30 KKEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OC[C@H]1O[C@H](c3ccccc3)C=C[C@@H]1Oc1ccc(OC)cc1)C2 ZINC000008035748 561704835 /nfs/dbraw/zinc/70/48/35/561704835.db2.gz FAYBCRHOKZVQOA-ZZTVCBIESA-N 1 0 569.746 6.500 3 30 KKEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3O)CC2)CC1 ZINC000013474988 561714617 /nfs/dbraw/zinc/71/46/17/561714617.db2.gz JLFLNZCJUVHUGI-XLVZBRSZSA-N 1 0 528.491 5.221 1 30 KKEFRO COC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475837 561714733 /nfs/dbraw/zinc/71/47/33/561714733.db2.gz ARWPPVOVOQJACY-UHFFFAOYSA-N 1 0 500.574 5.583 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccc(Cl)nc2)cc1 ZINC000013812978 561731733 /nfs/dbraw/zinc/73/17/33/561731733.db2.gz JQWVWGZEWNTBOS-HHUHKSAISA-N 1 0 508.109 7.675 3 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CCC[C@@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824998 561732892 /nfs/dbraw/zinc/73/28/92/561732892.db2.gz JLAHLEGHRDGTIA-DEOSSOPVSA-N 1 0 532.631 6.557 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090032 561736309 /nfs/dbraw/zinc/73/63/09/561736309.db2.gz JZRFXSAEGHAOFJ-LOYHVIPDSA-N 1 0 510.849 8.126 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCCCC[n+]2ccccc2)O1 ZINC000014089807 561736311 /nfs/dbraw/zinc/73/63/11/561736311.db2.gz CDJQELCLCIEKFR-ZWXJPIIXSA-N 1 0 504.820 8.554 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCCCC[n+]2ccccc2)O1 ZINC000014089812 561736339 /nfs/dbraw/zinc/73/63/39/561736339.db2.gz CDJQELCLCIEKFR-ACHIHNKUSA-N 1 0 504.820 8.554 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090061 561736419 /nfs/dbraw/zinc/73/64/19/561736419.db2.gz BXILGNWOCKHQPL-LMSSTIIKSA-N 1 0 503.748 6.975 1 30 KKEFRO COCC1=NC(C)=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N1CCCCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000014096345 561736534 /nfs/dbraw/zinc/73/65/34/561736534.db2.gz LPTPYTCKPRTUIS-PMERELPUSA-N 1 0 564.677 5.541 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236219 561738205 /nfs/dbraw/zinc/73/82/05/561738205.db2.gz GXEPSFVXTJGQOF-AJQTZOPKSA-N 1 0 561.828 7.525 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243691 561738406 /nfs/dbraw/zinc/73/84/06/561738406.db2.gz STCRHXSNXWFAFS-IOWSJCHKSA-N 1 0 547.801 7.482 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947446 561744819 /nfs/dbraw/zinc/74/48/19/561744819.db2.gz FGVWGHNCIJAHRU-UHFFFAOYSA-N 1 0 544.692 7.296 1 30 KKEFRO Cc1cc(OCc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl ZINC000022026635 561758857 /nfs/dbraw/zinc/75/88/57/561758857.db2.gz ZBNBYGOMIPZQBJ-IBBHUPRXSA-N 1 0 605.979 6.609 1 30 KKEFRO CN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000022932285 561760256 /nfs/dbraw/zinc/76/02/56/561760256.db2.gz AQGAWUCGCDILPG-UHFFFAOYSA-N 1 0 508.478 6.633 1 30 KKEFRO CN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(Oc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000022932288 561760296 /nfs/dbraw/zinc/76/02/96/561760296.db2.gz HGCSOLZGBDZKIA-UHFFFAOYSA-N 1 0 509.462 6.681 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023254504 561761487 /nfs/dbraw/zinc/76/14/87/561761487.db2.gz QSECCHMWSVTBKZ-UHFFFAOYSA-N 1 0 538.504 6.641 1 30 KKEFRO Clc1ccc([C@H](CCCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183442 561772159 /nfs/dbraw/zinc/77/21/59/561772159.db2.gz HVJVGFNOHSFBRE-DEOSSOPVSA-N 1 0 527.544 6.524 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@@H+]2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258571 561775325 /nfs/dbraw/zinc/77/53/25/561775325.db2.gz NLKKJTURYWKDCH-JRPXNJEYSA-N 1 0 518.679 6.334 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260635 561775457 /nfs/dbraw/zinc/77/54/57/561775457.db2.gz JRRLDSSCWZFHKN-YTTGMZPUSA-N 1 0 552.781 7.124 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268859 561776864 /nfs/dbraw/zinc/77/68/64/561776864.db2.gz JYVYPARRHJQKSC-BHVANESWSA-N 1 0 632.871 7.391 1 30 KKEFRO COc1ccc2c(c1)CC[N@@H+](CCCCC[C@](C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2 ZINC000026271117 561777264 /nfs/dbraw/zinc/77/72/64/561777264.db2.gz BXWPPPDTLKICES-JGCGQSQUSA-N 1 0 530.734 7.151 1 30 KKEFRO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCCCC[C@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026273071 561777650 /nfs/dbraw/zinc/77/76/50/561777650.db2.gz FFKSKSAQGOOCPQ-OFGIETDASA-N 1 0 710.937 8.960 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386810 561784523 /nfs/dbraw/zinc/78/45/23/561784523.db2.gz BIAFEJMLZNVRCH-BKKMXZSBSA-N 1 0 697.548 6.964 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394042 561786340 /nfs/dbraw/zinc/78/63/40/561786340.db2.gz CBVMBZMUENWLBJ-VQESQPHDSA-N 1 0 713.547 5.935 1 30 KKEFRO CNC(=O)CN1CCCN(C2CC[NH+](CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026398497 561787654 /nfs/dbraw/zinc/78/76/54/561787654.db2.gz LMJTUYSCJIQXFP-KTPANICASA-N 1 0 714.522 5.887 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000026499580 561795151 /nfs/dbraw/zinc/79/51/51/561795151.db2.gz CNMXFQDKFAKOJM-UHFFFAOYSA-N 1 0 506.603 5.139 1 30 KKEFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 ZINC000026578352 561803161 /nfs/dbraw/zinc/80/31/61/561803161.db2.gz OUDWCNZTASZGHL-XSHDXORVSA-N 1 0 588.752 6.395 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2nnc(-c3ccccc3)n2)c2ccccc2)CC1 ZINC000026834160 561823668 /nfs/dbraw/zinc/82/36/68/561823668.db2.gz MCXBRDHNYBIKSB-GDLZYMKVSA-N 1 0 595.704 5.711 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@](C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1 ZINC000026834501 561823839 /nfs/dbraw/zinc/82/38/39/561823839.db2.gz YSXFAOWWSOLDFZ-JGBHCADMSA-N 1 0 647.820 6.268 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](Cn2c(CC)nc3ccccc32)c2ccccc2)CC1 ZINC000026838356 561825071 /nfs/dbraw/zinc/82/50/71/561825071.db2.gz RBVAVRHWTOQOLQ-PMERELPUSA-N 1 0 550.747 7.062 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027089124 561836917 /nfs/dbraw/zinc/83/69/17/561836917.db2.gz ACSYANGSAFFAGW-XNZVTIHPSA-N 1 0 532.050 7.087 1 30 KKEFRO O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCC[NH+]1CCCC1)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027091007 561837239 /nfs/dbraw/zinc/83/72/39/561837239.db2.gz CPSACBPLLJEWNU-JZZDQAFYSA-N 1 0 502.873 6.493 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CC[NH+]1CCCC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091233 561837304 /nfs/dbraw/zinc/83/73/04/561837304.db2.gz OHFUBPCYQNMTQC-PYEKGPHISA-N 1 0 503.952 5.526 1 30 KKEFRO CC[NH+](CC)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098727 561838434 /nfs/dbraw/zinc/83/84/34/561838434.db2.gz NXXMCNDRLHEIMO-XKXFLAFKSA-N 1 0 520.888 6.450 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccc(C(N)=O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027313068 561851043 /nfs/dbraw/zinc/85/10/43/561851043.db2.gz LVIBJQNHJXJMOW-LSSVIELFSA-N 1 0 705.708 6.989 1 30 KKEFRO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027319759 561852472 /nfs/dbraw/zinc/85/24/72/561852472.db2.gz YBCJKXKWUVGLAZ-UHFFFAOYSA-N 1 0 635.740 6.251 1 30 KKEFRO CCOC(=O)c1cn(Cc2cccc(F)c2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027323091 561852992 /nfs/dbraw/zinc/85/29/92/561852992.db2.gz FWLMUNVFNJJEDY-UHFFFAOYSA-N 1 0 611.649 5.221 1 30 KKEFRO CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027323989 561853145 /nfs/dbraw/zinc/85/31/45/561853145.db2.gz PCMRBIWLTCACTF-UHFFFAOYSA-N 1 0 611.649 5.221 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1ncn2CC=C ZINC000027332122 561855228 /nfs/dbraw/zinc/85/52/28/561855228.db2.gz WOHJCXPNXCFQAN-LJAQVGFWSA-N 1 0 549.723 5.108 1 30 KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000027406459 561855491 /nfs/dbraw/zinc/85/54/91/561855491.db2.gz OZPHYDNRAUDIRI-LJAQVGFWSA-N 1 0 549.723 5.108 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)c(OC)c(OC)c43)CC2)nc2c1ncn2CC=C ZINC000027414135 561856841 /nfs/dbraw/zinc/85/68/41/561856841.db2.gz GLGUOWFHHASVGA-MHZLTWQESA-N 1 0 609.775 5.125 1 30 KKEFRO C[C@@H](O[C@H]1OCCN(Cc2n[nH]nc2C[NH3+])[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027426070 561858423 /nfs/dbraw/zinc/85/84/23/561858423.db2.gz RZHUUXCHZATEMA-BGUDKVOASA-N 1 0 547.475 5.118 1 30 KKEFRO Cc1c(F)cccc1[C@H](CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027442329 561861001 /nfs/dbraw/zinc/86/10/01/561861001.db2.gz MWWXEEPLVDZLJW-SANMLTNESA-N 1 0 573.597 6.522 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cncc3C)CC2)CC1 ZINC000027518836 561862658 /nfs/dbraw/zinc/86/26/58/561862658.db2.gz KBSCLJAQJYVUQQ-ZXPTYKNPSA-N 1 0 541.534 5.608 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000027525820 561866043 /nfs/dbraw/zinc/86/60/43/561866043.db2.gz WCDMWVUTXHNQLL-DHUJRADRSA-N 1 0 544.764 7.530 1 30 KKEFRO [NH3+]CCCCNC(=S)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000027549034 561867514 /nfs/dbraw/zinc/86/75/14/561867514.db2.gz PJBLWGQYXJSXNG-UHFFFAOYSA-N 1 0 519.340 5.162 1 30 KKEFRO NC(=[NH2+])SCCCn1c2ccccc2c(C2=C(C(=O)c3ccccc3)C(=O)NC2=O)c1-c1cc2ccccc2s1 ZINC000027768385 561884844 /nfs/dbraw/zinc/88/48/44/561884844.db2.gz NPPIITNJEOLQMY-UHFFFAOYSA-N 1 0 564.692 5.833 1 30 KKEFRO CN(C/C(=N\OCCn1ccnc1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888729 561889651 /nfs/dbraw/zinc/88/96/51/561889651.db2.gz AOHIJPJMMHXDHP-KRDNHKDWSA-N 1 0 722.545 7.292 1 30 KKEFRO CN(C/C(=N\OCF)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894455 561890179 /nfs/dbraw/zinc/89/01/79/561890179.db2.gz HLSABUHKBONAJY-OLXWABNZSA-N 1 0 660.445 7.323 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCSCC1 ZINC000028113736 561903429 /nfs/dbraw/zinc/90/34/29/561903429.db2.gz DVUATEKKQZRNJW-RMKNXTFCSA-N 1 0 614.171 7.025 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C(C)C)C(C)C ZINC000028119567 561904322 /nfs/dbraw/zinc/90/43/22/561904322.db2.gz YJDWLSMDQCVYOQ-JLHYYAGUSA-N 1 0 612.174 8.095 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4Cl)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119874 561904375 /nfs/dbraw/zinc/90/43/75/561904375.db2.gz XWNXMJQZGQBBQD-JXMROGBWSA-N 1 0 590.511 7.191 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCC1 ZINC000028124363 561904779 /nfs/dbraw/zinc/90/47/79/561904779.db2.gz QWYNDGPXFFALKC-UXBLZVDNSA-N 1 0 568.077 6.682 1 30 KKEFRO COC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028132682 561906019 /nfs/dbraw/zinc/90/60/19/561906019.db2.gz QNNXKPSMUIHGIZ-UHFFFAOYSA-N 1 0 577.672 5.730 1 30 in-vivo KKEFRO N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(O)c(C[NH2+]CC3CCCCC3)c2)cc(C(F)(F)F)n1 ZINC000028255163 561911341 /nfs/dbraw/zinc/91/13/41/561911341.db2.gz YFNBWWNCXGGISB-UHFFFAOYSA-N 1 0 582.458 6.980 1 30 KKEFRO CC[N@H+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028255075 561911375 /nfs/dbraw/zinc/91/13/75/561911375.db2.gz MLPCYDIQSMGLNF-UHFFFAOYSA-N 1 0 528.366 5.761 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OC ZINC000028255941 561911509 /nfs/dbraw/zinc/91/15/09/561911509.db2.gz OXDCYGKFRKMQAJ-UHFFFAOYSA-N 1 0 556.420 6.455 1 30 KKEFRO N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(O)c(C[NH+]3CCCC3)c2)cc(C(F)(F)F)n1 ZINC000028260046 561912009 /nfs/dbraw/zinc/91/20/09/561912009.db2.gz CHZDEMWAZVUKHL-UHFFFAOYSA-N 1 0 540.377 5.906 1 30 KKEFRO NC(=O)N(O)CCC#Cc1ccc(OCCCC[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028396661 561923191 /nfs/dbraw/zinc/92/31/91/561923191.db2.gz MBQMCWRJVSGZMF-WJOKGBTCSA-N 1 0 561.126 5.418 1 30 KKEFRO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[NH+]3CCCC3)cc2)c1 ZINC000028529311 561934030 /nfs/dbraw/zinc/93/40/30/561934030.db2.gz HKUXJPOEEIRZOB-UHFFFAOYSA-N 1 0 535.475 5.985 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000028568320 561937242 /nfs/dbraw/zinc/93/72/42/561937242.db2.gz JRUAAIQOAHSRCP-UHFFFAOYSA-N 1 0 666.954 6.128 1 30 KKEFRO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[N@H+](CC/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570431 561938711 /nfs/dbraw/zinc/93/87/11/561938711.db2.gz BVLMVGJWTZPXLY-BCAQGFRRSA-N 1 0 715.739 6.718 1 30 KKEFRO COc1cc(Nc2c3sc(-c4cccc(N5CC[NH+](C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028637791 561941858 /nfs/dbraw/zinc/94/18/58/561941858.db2.gz QXTAARZFNDYHCI-UHFFFAOYSA-N 1 0 524.477 6.646 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)OCCC[NH2+]CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028639087 561942433 /nfs/dbraw/zinc/94/24/33/561942433.db2.gz VGEKEIBWNPKEKN-QNGWXLTQSA-N 1 0 610.751 6.978 1 30 KKEFRO Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000028643610 561944149 /nfs/dbraw/zinc/94/41/49/561944149.db2.gz CIWTXPINUHSAFH-FEBMMXQDSA-N 1 0 534.700 6.360 1 30 KKEFRO CC(C)[N@H+](CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650000 561945866 /nfs/dbraw/zinc/94/58/66/561945866.db2.gz PSLHRUILNLJKQN-ZQIDGUAPSA-N 1 0 515.048 6.375 1 30 KKEFRO C=CC[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029040118 561990456 /nfs/dbraw/zinc/99/04/56/561990456.db2.gz RUKNNWQAGKCTJS-QFIPXVFZSA-N 1 0 512.538 6.802 1 30 KKEFRO CNc1nc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)cc1C#N ZINC000029126966 561999232 /nfs/dbraw/zinc/99/92/32/561999232.db2.gz QCVUEIXWZKWEDT-UHFFFAOYSA-N 1 0 514.633 5.809 1 30 KKEFRO CO/N=C(\COCc1ccc2ccccc2c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226310 562008235 /nfs/dbraw/zinc/00/82/35/562008235.db2.gz XJQSIYRTJHHDPN-WHRFTNBISA-N 1 0 591.579 7.823 1 30 KKEFRO CO/N=C(\COCc1ccccn1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223036 562007522 /nfs/dbraw/zinc/00/75/22/562007522.db2.gz CSMJUMNULRHYRY-XOWAKPSESA-N 1 0 542.507 6.065 1 30 KKEFRO CO/N=C(\COCc1cc(Br)cc(Br)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227083 562008515 /nfs/dbraw/zinc/00/85/15/562008515.db2.gz LABWVNPAFKLFSL-UYSHJZHSSA-N 1 0 699.311 8.195 1 30 KKEFRO CO/N=C(\COCc1ccc(F)c2ccccc12)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227757 562008635 /nfs/dbraw/zinc/00/86/35/562008635.db2.gz BTEBCPFVXKEUFE-KFHNTNIJSA-N 1 0 609.569 7.962 1 30 KKEFRO CO/N=C(\COCc1cc(C)cc(C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228027 562008774 /nfs/dbraw/zinc/00/87/74/562008774.db2.gz JSYXGDWNKVWMQZ-DBNOFTGOSA-N 1 0 569.573 7.287 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230212 562009104 /nfs/dbraw/zinc/00/91/04/562009104.db2.gz BQVBUTSGRMTRRM-JOYRINLYSA-N 1 0 704.539 8.263 1 30 KKEFRO CO/N=C(\COCc1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029229551 562009127 /nfs/dbraw/zinc/00/91/27/562009127.db2.gz JFCGXHNAIMSZNV-HPLGPWMWSA-N 1 0 610.409 7.977 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029235642 562009672 /nfs/dbraw/zinc/00/96/72/562009672.db2.gz LYOBOZHSPINFAT-BJQJZRBTSA-N 1 0 596.599 6.842 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029237835 562009745 /nfs/dbraw/zinc/00/97/45/562009745.db2.gz SUIAZXTYRYLIFJ-XSRIESPESA-N 1 0 707.493 7.005 1 30 KKEFRO CO/N=C(\CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240582 562010066 /nfs/dbraw/zinc/01/00/66/562010066.db2.gz JDZPZWKVNPKOCW-JOYRINLYSA-N 1 0 676.529 8.281 1 30 KKEFRO C[N@@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCCCc1ccccc1 ZINC000029347361 562016494 /nfs/dbraw/zinc/01/64/94/562016494.db2.gz OLPHIJVYIHEDDW-UHFFFAOYSA-N 1 0 543.798 7.333 1 30 KKEFRO C=CCN1CN(c2ccccc2)C2(CC[NH+](CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000029481685 562027509 /nfs/dbraw/zinc/02/75/09/562027509.db2.gz YUQDBSRPJKWKNG-UHFFFAOYSA-N 1 0 516.636 5.820 1 30 KKEFRO N#CC1(c2ccccc2)CCC([NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000029560979 562033251 /nfs/dbraw/zinc/03/32/51/562033251.db2.gz HFSRUJDTWBGBOQ-UHFFFAOYSA-N 1 0 507.657 6.504 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(F)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000034110907 562038281 /nfs/dbraw/zinc/03/82/81/562038281.db2.gz AYYRWPAUJKOJLP-UHFFFAOYSA-N 1 0 526.631 5.701 1 30 KKEFRO C[C@H](O)[C@@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034804294 562043077 /nfs/dbraw/zinc/04/30/77/562043077.db2.gz GAFLHZZCALHMLM-QMHKHESXSA-N 1 0 534.516 5.746 1 30 KKEFRO CC[C@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12 ZINC000034804248 562043086 /nfs/dbraw/zinc/04/30/86/562043086.db2.gz MIEZOKPKWGNDIY-PKLKWBPYSA-N 1 0 618.637 8.350 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1C#N ZINC000036184718 562050247 /nfs/dbraw/zinc/05/02/47/562050247.db2.gz IKEMGMSJFAOIEK-XMMPIXPASA-N 1 0 515.702 5.849 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC ZINC000036284544 562053205 /nfs/dbraw/zinc/05/32/05/562053205.db2.gz AQAXYNVATGCPNT-SFHVURJKSA-N 1 0 551.957 5.451 1 30 KKEFRO CN(C[C@@H](c1ccc(F)c(F)c1F)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036323852 562055263 /nfs/dbraw/zinc/05/52/63/562055263.db2.gz CZRKPNIVWXQJEF-DEOSSOPVSA-N 1 0 609.577 6.834 1 30 KKEFRO CC[N@H+](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 ZINC000036324408 562055376 /nfs/dbraw/zinc/05/53/76/562055376.db2.gz UPEIBXKUEROVRV-XGXIMLBESA-N 1 0 520.489 6.063 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH2+]Cc2ncc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324288 562055406 /nfs/dbraw/zinc/05/54/06/562055406.db2.gz JXUBKJLKDMQAKS-XGXIMLBESA-N 1 0 515.473 6.769 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccsc2)CCCC1 ZINC000036331684 562056779 /nfs/dbraw/zinc/05/67/79/562056779.db2.gz JJWUXIBQLMPOIX-UHFFFAOYSA-O 1 0 593.939 9.297 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](C3CCC3)CC2)c1 ZINC000036351697 562059011 /nfs/dbraw/zinc/05/90/11/562059011.db2.gz FZTBMMNDYRLJID-UHFFFAOYSA-N 1 0 559.541 6.872 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cncc(C[NH+](C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858224 562061774 /nfs/dbraw/zinc/06/17/74/562061774.db2.gz QODMEQPQFDPNFK-UHFFFAOYSA-N 1 0 532.431 6.030 1 30 KKEFRO CC1=C(CCCCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858534 562062065 /nfs/dbraw/zinc/06/20/65/562062065.db2.gz SDDHFTLKENTEQJ-UHFFFAOYSA-N 1 0 713.872 6.082 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=[NH+][C@H]1c1cccc(C(F)(F)F)c1 ZINC000038139875 562062737 /nfs/dbraw/zinc/06/27/37/562062737.db2.gz IOMIDDAFFJWMCK-NDEPHWFRSA-N 1 0 546.593 6.379 3 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21 ZINC000038149164 562065921 /nfs/dbraw/zinc/06/59/21/562065921.db2.gz AMLSPZMXNWHYNG-XHIXVEKRSA-N 1 0 587.812 7.800 1 30 KKEFRO CCCCCCCCCCCCNC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000038152571 562067271 /nfs/dbraw/zinc/06/72/71/562067271.db2.gz HBIKNEYWLMCWJE-UHFFFAOYSA-N 1 0 587.809 7.489 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)N(CC[N+](C)(C)C)C(C)=O)OC(C)=O ZINC000038157220 562068583 /nfs/dbraw/zinc/06/85/83/562068583.db2.gz CYGFNYMBKLFQNW-PMERELPUSA-N 1 0 557.837 6.888 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157294 562068586 /nfs/dbraw/zinc/06/85/86/562068586.db2.gz IATPUXJNXPEIBC-FIRIVFDPSA-N 1 0 590.826 6.556 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)N(CC[N+](C)(C)C)C(C)=O)OC(C)=O ZINC000038157221 562068646 /nfs/dbraw/zinc/06/86/46/562068646.db2.gz CYGFNYMBKLFQNW-SSEXGKCCSA-N 1 0 557.837 6.888 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157307 562068648 /nfs/dbraw/zinc/06/86/48/562068648.db2.gz OKVNGXKAPGFBQV-JDXGNMNLSA-N 1 0 540.831 7.379 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1 ZINC000038157304 562068650 /nfs/dbraw/zinc/06/86/50/562068650.db2.gz QMVRPAJQEHCXEA-HEVIKAOCSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157317 562068661 /nfs/dbraw/zinc/06/86/61/562068661.db2.gz BPKBBVZVTPPPBP-KYJUHHDHSA-N 1 0 517.775 7.508 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1 ZINC000038157324 562068700 /nfs/dbraw/zinc/06/87/00/562068700.db2.gz DWOVIYISQRWPOO-SMCANUKXSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157375 562068778 /nfs/dbraw/zinc/06/87/78/562068778.db2.gz LQWQBYSDJXOSGG-CZNDPXEESA-N 1 0 618.880 7.336 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2cc[n+](CC)cc2)C1 ZINC000038157352 562068815 /nfs/dbraw/zinc/06/88/15/562068815.db2.gz YWZDHYNEDRAUOS-ACHIHNKUSA-O 1 0 547.845 7.903 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)CCCCC[n+]2ccsc2)CO1 ZINC000038157372 562068838 /nfs/dbraw/zinc/06/88/38/562068838.db2.gz NVYLTIQWEFPKBU-ZWXJPIIXSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(CCc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157453 562068997 /nfs/dbraw/zinc/06/89/97/562068997.db2.gz ZOEZHFSSMOIXBF-VTIYRKAUSA-N 1 0 575.855 7.425 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(F)c(Cl)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157872 562069701 /nfs/dbraw/zinc/06/97/01/562069701.db2.gz JFMIBDAAZFALFW-UUWRZZSWSA-N 1 0 608.117 7.774 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157889 562069765 /nfs/dbraw/zinc/06/97/65/562069765.db2.gz DIRDEJWHHBAMET-UHFFFAOYSA-N 1 0 513.632 7.199 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CCC(=O)Nc3ccc(F)c(F)c3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157882 562069781 /nfs/dbraw/zinc/06/97/81/562069781.db2.gz MEPGHLHRKRNELB-YTTGMZPUSA-N 1 0 549.665 7.918 1 30 KKEFRO CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CC[NH+](C2CCCC2)CC1 ZINC000038157914 562069850 /nfs/dbraw/zinc/06/98/50/562069850.db2.gz GEIBEOSSYAMBAM-UHFFFAOYSA-N 1 0 595.109 7.702 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157923 562069875 /nfs/dbraw/zinc/06/98/75/562069875.db2.gz FKTRDONUASUZHX-UHFFFAOYSA-N 1 0 546.542 8.227 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157916 562069899 /nfs/dbraw/zinc/06/98/99/562069899.db2.gz LQJDHAFALWAPFW-UHFFFAOYSA-N 1 0 531.075 6.480 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCS(=O)(=O)CCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158885 562070233 /nfs/dbraw/zinc/07/02/33/562070233.db2.gz GYWIRVLCVBIROJ-UHFFFAOYSA-O 1 0 640.908 6.492 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(=O)OCC ZINC000038158903 562070250 /nfs/dbraw/zinc/07/02/50/562070250.db2.gz MLLPEXPQTMKOMJ-UHFFFAOYSA-O 1 0 638.936 8.420 1 30 KKEFRO CCCCCCCCCCCCCCOc1c(OC)cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC ZINC000038159114 562070299 /nfs/dbraw/zinc/07/02/99/562070299.db2.gz ACLJJAFPGUWDAH-UHFFFAOYSA-N 1 0 609.897 9.043 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CCC)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159107 562070324 /nfs/dbraw/zinc/07/03/24/562070324.db2.gz MQOGVBNVNWJDTC-UHFFFAOYSA-N 1 0 577.899 9.806 1 30 KKEFRO CC[NH+](CC)CCC/C=C/c1ccc2c(c1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000040413873 562075609 /nfs/dbraw/zinc/07/56/09/562075609.db2.gz GJTMJMUIFFQIQN-VQHVLOKHSA-N 1 0 531.129 7.523 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)Nc2ccc(-c3ccccn3)cc2)CC1 ZINC000042202377 562087501 /nfs/dbraw/zinc/08/75/01/562087501.db2.gz AQTCOACEVKFRNO-UHFFFAOYSA-N 1 0 621.811 6.171 1 30 KKEFRO CN(C)C(=O)O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000042804069 562088640 /nfs/dbraw/zinc/08/86/40/562088640.db2.gz YEIAMNOHYKXSFB-TZIWHRDSSA-N 1 0 566.058 5.587 1 30 KKEFRO C[C@]1(C2CCCCC2)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000103574038 560051969 /nfs/dbraw/zinc/05/19/69/560051969.db2.gz HPBHOTJBONENAX-GPGAXEHZSA-N 1 0 571.846 6.931 1 30 biogenic,in-vitro KKEFRO C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629918 560068313 /nfs/dbraw/zinc/06/83/13/560068313.db2.gz SXQHLWDEAAUFFT-YFTVHVBSSA-N 1 0 560.735 5.615 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@H](CCNC(N)=[NH2+])[C@@H](COC)[C@H]2CCC(C)=O ZINC000085625040 560069466 /nfs/dbraw/zinc/06/94/66/560069466.db2.gz PVBHWQUWAKVEDA-GUEBXWOOSA-N 1 0 569.787 5.513 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CC[C@H](C=Cc1ccccc1)CCCCCCCCCCO)NC1=[NH+]CC=C1 ZINC000085510260 560073968 /nfs/dbraw/zinc/07/39/68/560073968.db2.gz VWIGSBXMPLZRLA-KWOUVVTJSA-N 1 0 536.741 5.478 1 30 biogenic,in-vitro KKEFRO CCCC[C@H](O)CCC[C@H]1c2cc3ccccc3cc2CC[C@@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510145 560074040 /nfs/dbraw/zinc/07/40/40/560074040.db2.gz BXYHGLSJGRPGEZ-ZTOYRWRMSA-N 1 0 558.747 5.476 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COCCCC[n+]1ccsc1)OC(=O)OC ZINC000014953273 560227758 /nfs/dbraw/zinc/22/77/58/560227758.db2.gz IJVVLBWSYSTOTP-GDLZYMKVSA-O 1 0 585.872 7.972 1 30 in-vitro KKEFRO C=CC[N@H+](Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067493 562645405 /nfs/dbraw/zinc/64/54/05/562645405.db2.gz QEGMJVYQPRKQPQ-MUUNZHRXSA-N 1 0 538.982 5.005 1 30 KKEFRO FC(F)(F)CC[NH2+]CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000043196025 562646744 /nfs/dbraw/zinc/64/67/44/562646744.db2.gz MMIXYPKSFYLMML-UHFFFAOYSA-N 1 0 551.449 7.555 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1ccc(Oc2c(OC)cc(N[C@@H](C)CCC[NH3+])c3nccc(C)c32)cc1 ZINC000043259896 562647212 /nfs/dbraw/zinc/64/72/12/562647212.db2.gz ONAPDAKEIIUPOS-HKBQPEDESA-N 1 0 605.908 10.744 1 30 KKEFRO CN(C[C@@H](c1ccc(F)c(F)c1)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043381960 562648155 /nfs/dbraw/zinc/64/81/55/562648155.db2.gz NOHRTVMCKQCAFV-SANMLTNESA-N 1 0 591.587 6.695 1 30 KKEFRO CC1=C(CCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000043411515 562648321 /nfs/dbraw/zinc/64/83/21/562648321.db2.gz LGLWLEOQBYIANQ-UHFFFAOYSA-N 1 0 639.793 5.501 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043422726 562648426 /nfs/dbraw/zinc/64/84/26/562648426.db2.gz MUORBRFGLQXDCE-TWJUONSBSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000043706366 562650846 /nfs/dbraw/zinc/65/08/46/562650846.db2.gz BBTZZVJOQCCAOR-JTSJOTPCSA-N 1 0 516.767 6.553 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](O)COC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043860598 562651037 /nfs/dbraw/zinc/65/10/37/562651037.db2.gz UHNXDCFIRUWHMZ-OROIKLIRSA-N 1 0 557.813 5.831 1 30 KKEFRO CCCCCCCCCCCCCCCCO[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043947172 562651319 /nfs/dbraw/zinc/65/13/19/562651319.db2.gz ACYYFDHUIMGRCN-SMCANUKXSA-N 1 0 547.801 7.340 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CCC[C@H](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000044052858 562651906 /nfs/dbraw/zinc/65/19/06/562651906.db2.gz YCFABZJMAQYTJJ-DFHRPNOPSA-N 1 0 580.588 7.608 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCC[n+]1ccccc1)OCC ZINC000044202000 562652621 /nfs/dbraw/zinc/65/26/21/562652621.db2.gz NLMZCCPXQNRTIV-WJOKGBTCSA-N 1 0 520.819 7.981 1 30 KKEFRO CN(C)C(=O)n1cc(/C(=N/OC(=O)C[N+](C)(C)C)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000044221411 562652699 /nfs/dbraw/zinc/65/26/99/562652699.db2.gz MDSUFMGGOIWFPQ-ZOLYHGSPSA-N 1 0 625.750 5.969 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000044306361 562653701 /nfs/dbraw/zinc/65/37/01/562653701.db2.gz NKOJMDRKLJSOJR-GGAORHGYSA-N 1 0 608.095 5.357 1 30 KKEFRO CC[C@H]1CCCC[N@@H+]1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC ZINC000044350925 562654416 /nfs/dbraw/zinc/65/44/16/562654416.db2.gz HAEAAOTUSJOKET-SANMLTNESA-N 1 0 633.262 8.530 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)OCC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC ZINC000044360773 562655623 /nfs/dbraw/zinc/65/56/23/562655623.db2.gz FUHJOJKBYCWYOV-BYUBTRPSSA-N 1 0 513.760 6.271 1 30 KKEFRO COc1ccccc1C1CC[NH+](CCN2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000045186689 562658241 /nfs/dbraw/zinc/65/82/41/562658241.db2.gz GRJSDWSANAPWLG-UHFFFAOYSA-N 1 0 522.693 5.308 1 30 KKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CC[NH2+]C5CCCC5)cc43)cc2Cl)c1 ZINC000045191992 562658620 /nfs/dbraw/zinc/65/86/20/562658620.db2.gz AZYLELBKPSDJHX-UHFFFAOYSA-N 1 0 507.034 6.690 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C[C@](C)([NH3+])[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049114645 562664690 /nfs/dbraw/zinc/66/46/90/562664690.db2.gz LDJVNPSEBQAQHU-TWAZELFTSA-N 1 0 504.446 5.425 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCC[C@@H]2CCC[N@H+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000049605793 562666334 /nfs/dbraw/zinc/66/63/34/562666334.db2.gz QOUPAVXNDDTMQS-NGGSXTSXSA-N 1 0 630.701 9.015 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000049625715 562666851 /nfs/dbraw/zinc/66/68/51/562666851.db2.gz ZJYFGULMDNGEMN-NTUHNPAUSA-N 1 0 584.585 6.743 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c2cc(F)c(F)cc2c(=O)nc1CCc1cccc(F)c1F ZINC000049627016 562667447 /nfs/dbraw/zinc/66/74/47/562667447.db2.gz TVIVCWBLKKOKRK-UHFFFAOYSA-N 1 0 712.710 7.795 1 30 KKEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 ZINC000049650214 562668033 /nfs/dbraw/zinc/66/80/33/562668033.db2.gz MZMAATFSWMNCNR-TUDOCBHASA-N 1 0 706.812 5.490 1 30 KKEFRO O=S(=O)(N=C(NCCCCNc1c2ccccc2[nH+]c2c1CCCC2)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000049694678 562669647 /nfs/dbraw/zinc/66/96/47/562669647.db2.gz DFQGASIMGBFSOR-UMSFTDKQSA-N 1 0 725.746 8.451 1 30 KKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCN(c4ccccn4)CC3)ccc2o1 ZINC000049695409 562670521 /nfs/dbraw/zinc/67/05/21/562670521.db2.gz FAQJIZKBJRQPIA-UHFFFAOYSA-N 1 0 539.643 6.617 1 30 KKEFRO OCCC[NH2+]CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000049759837 562676123 /nfs/dbraw/zinc/67/61/23/562676123.db2.gz VPZIBBIYRYRHRW-UHFFFAOYSA-N 1 0 712.701 8.315 1 30 KKEFRO CCCCCCCCCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C ZINC000049767184 562677445 /nfs/dbraw/zinc/67/74/45/562677445.db2.gz PHESCJHINWVASS-UHFFFAOYSA-N 1 0 505.747 8.983 1 30 KKEFRO CCOC(=O)N[C@@H]1C[NH2+][C@@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1 ZINC000049780299 562681577 /nfs/dbraw/zinc/68/15/77/562681577.db2.gz SPTFPDWBZFQHFR-FPOVZHCZSA-N 1 0 566.058 5.635 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1 ZINC000049853548 562688963 /nfs/dbraw/zinc/68/89/63/562688963.db2.gz FTMUXSCRHHDCIY-LQFQNGICSA-O 1 0 698.991 8.863 1 30 KKEFRO CC[NH+](CC)CC/C=C/c1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC ZINC000049872240 562689863 /nfs/dbraw/zinc/68/98/63/562689863.db2.gz KFHLIWJNXIOCRU-VQHVLOKHSA-N 1 0 547.128 7.142 1 30 KKEFRO CCOP(=O)(CCCCN1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1)OCC ZINC000049877508 562690162 /nfs/dbraw/zinc/69/01/62/562690162.db2.gz GPAMLFSQDLETMG-GPAWKIAZSA-N 1 0 553.684 6.217 1 30 KKEFRO CC[NH+]1CCC(CCn2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 ZINC000049889007 562691715 /nfs/dbraw/zinc/69/17/15/562691715.db2.gz CWDAVPSQFFXORE-UHFFFAOYSA-N 1 0 567.500 6.622 1 30 KKEFRO CCO[C@H]1C[NH2+][C@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1 ZINC000049917776 562693901 /nfs/dbraw/zinc/69/39/01/562693901.db2.gz WNNUHFALLMETOV-TZIWHRDSSA-N 1 0 523.033 5.925 1 30 KKEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(Br)cc2)CC1 ZINC000049933136 562694896 /nfs/dbraw/zinc/69/48/96/562694896.db2.gz SUQVNEAXTKSRPQ-UHFFFAOYSA-N 1 0 585.572 5.005 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053296429 562697397 /nfs/dbraw/zinc/69/73/97/562697397.db2.gz NJZBKTHPPFJVAS-ZQAZVOLISA-N 1 0 597.722 5.263 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000058513312 562698482 /nfs/dbraw/zinc/69/84/82/562698482.db2.gz SDIARYHLHLQDHS-ZELQJMHMSA-N 1 0 698.576 8.035 1 30 KKEFRO C=C(C[NH2+]CCc1ccc(O)cc1)[C@@H]1CC[C@]2(CO)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 ZINC000058568927 562699538 /nfs/dbraw/zinc/69/95/38/562699538.db2.gz PANRNQMMBRCNTO-UJTBAKDQSA-N 1 0 575.878 7.723 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1 ZINC000058583530 562700121 /nfs/dbraw/zinc/70/01/21/562700121.db2.gz MMNCBABVQVGQEF-UVMMSNCQSA-N 1 0 630.727 5.543 1 30 KKEFRO C=C(C[N@H+]1CC[C@@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058594245 562700704 /nfs/dbraw/zinc/70/07/04/562700704.db2.gz SUTWITAROAZMMF-VEIFUORISA-N 1 0 627.729 5.389 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC([NH3+])(CO)CO)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 ZINC000058651152 562701336 /nfs/dbraw/zinc/70/13/36/562701336.db2.gz JCWQMPROPUWYMA-UFGSGKRMSA-N 1 0 559.832 5.230 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c3cc(Cl)ccc3c(Cl)cc21 ZINC000059796654 562702397 /nfs/dbraw/zinc/70/23/97/562702397.db2.gz UHJBIFJFHUMJOL-PMERELPUSA-N 1 0 502.570 9.576 1 30 KKEFRO COC[C@H](C)[N@H+]1C[C@@H](c2ccc(F)cc2F)[C@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)C1 ZINC000064436578 562705209 /nfs/dbraw/zinc/70/52/09/562705209.db2.gz DSVBYGCIHQONRH-IWWDMWQNSA-N 1 0 586.123 6.116 1 30 KKEFRO O=C(C=Cc1ccc(-c2ccccc2)cc1)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064469010 562705819 /nfs/dbraw/zinc/70/58/19/562705819.db2.gz SEISZUHOBPZOFU-RGEXLXHISA-N 1 0 517.717 8.243 1 30 KKEFRO CC(C)[N@H+](CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)[C@@H](C)CO ZINC000064510717 562706189 /nfs/dbraw/zinc/70/61/89/562706189.db2.gz NVOIKGFSSQURNJ-WVOANDGDSA-N 1 0 527.084 5.786 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H]([NH3+])C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064549126 562708001 /nfs/dbraw/zinc/70/80/01/562708001.db2.gz CMHQSZGZHCBTQY-RSKZVPLKSA-N 1 0 530.484 5.671 1 30 KKEFRO CCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CCC[NH+](C)C)OCc1ccccc1 ZINC000064559254 562708369 /nfs/dbraw/zinc/70/83/69/562708369.db2.gz OMOOZFHRPVGVEX-AREMUKBSSA-N 1 0 505.744 6.323 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)c2cccc3ccccc32)CC1 ZINC000064585789 562708784 /nfs/dbraw/zinc/70/87/84/562708784.db2.gz YNICKHGLSOFOOR-OWBHPGMISA-N 1 0 566.573 8.394 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc3cccnc32)C1 ZINC000064585860 562708798 /nfs/dbraw/zinc/70/87/98/562708798.db2.gz LCLZHEAWGYJZLV-QISJAXFESA-N 1 0 617.643 7.152 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000064599965 562708836 /nfs/dbraw/zinc/70/88/36/562708836.db2.gz JBRADNIHEDHWFN-MSABZPHASA-N 1 0 574.549 7.359 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+]2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073961 562709575 /nfs/dbraw/zinc/70/95/75/562709575.db2.gz DEVSGOOMIYSMNC-OUPRXKBMSA-N 1 0 545.543 7.196 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@H]([NH+](C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073959 562709577 /nfs/dbraw/zinc/70/95/77/562709577.db2.gz HVRBWBAGGZQXPZ-FQQGMQMYSA-N 1 0 533.532 7.052 1 30 KKEFRO FC(F)(F)c1ccc(C(F)(F)F)c(CN[C@H]2CCCC[C@@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074806 562709879 /nfs/dbraw/zinc/70/98/79/562709879.db2.gz ZUGYVWUZHPCOAF-PMACEKPBSA-N 1 0 566.430 7.952 1 30 KKEFRO CC(C)(O)C(=O)N1CCC(CC[NH+]2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1 ZINC000068267684 562716311 /nfs/dbraw/zinc/71/63/11/562716311.db2.gz WTOPKYCFRUBLMK-UHFFFAOYSA-N 1 0 643.779 5.738 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071316428 562717924 /nfs/dbraw/zinc/71/79/24/562717924.db2.gz PXFVKSQWHQFTSR-WHLCRQNOSA-N 1 0 605.488 7.320 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1 ZINC000072149427 562730040 /nfs/dbraw/zinc/73/00/40/562730040.db2.gz ADKFAXSAYOKAIZ-UHFFFAOYSA-N 1 0 697.777 7.560 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c(Cl)cccc4Cl)CC3)CC2)cc1 ZINC000072149429 562730063 /nfs/dbraw/zinc/73/00/63/562730063.db2.gz GRAIPGSNIBZCFN-UHFFFAOYSA-N 1 0 730.687 8.588 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073239742 562736811 /nfs/dbraw/zinc/73/68/11/562736811.db2.gz QXGQSDPSWOLIIF-UHFFFAOYSA-N 1 0 538.651 6.742 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)[C@H](C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1 ZINC000073294878 562737625 /nfs/dbraw/zinc/73/76/25/562737625.db2.gz QSMWVZYZAFTQDZ-SFHVURJKSA-N 1 0 563.695 5.368 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CC[NH+](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 562741309 /nfs/dbraw/zinc/74/13/09/562741309.db2.gz OJQZXWZEAZCJHU-MQSNAJSOSA-N 1 0 649.873 5.201 1 30 KKEFRO 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)OCC[NH+](C)C ZINC000084596324 562743661 /nfs/dbraw/zinc/74/36/61/562743661.db2.gz LYJNKBYQMZPMHT-QUCCMNQESA-N 1 0 668.565 6.096 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1CC2 ZINC000084616700 562744662 /nfs/dbraw/zinc/74/46/62/562744662.db2.gz ACHCPZPSQZOBLE-UHFFFAOYSA-N 1 0 616.822 9.429 1 30 KKEFRO 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)OCCN1CC[NH+](C)CC1 ZINC000084617321 562744841 /nfs/dbraw/zinc/74/48/41/562744841.db2.gz JSXROUZOPILBLB-GGAORHGYSA-N 1 0 723.645 5.782 1 30 KKEFRO O=C(NC[C@H]1CC[N@@H+](CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000084669050 562747865 /nfs/dbraw/zinc/74/78/65/562747865.db2.gz RYLXNIBUJUTFDK-OAQYLSRUSA-N 1 0 612.605 8.447 1 30 KKEFRO C/C(=N\OC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084672157 562748724 /nfs/dbraw/zinc/74/87/24/562748724.db2.gz USSIUCIUWMIZAP-YMRSEKIJSA-N 1 0 545.768 6.115 1 30 KKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084740114 562752045 /nfs/dbraw/zinc/75/20/45/562752045.db2.gz NVCMXKTZRAPJOI-UHFFFAOYSA-N 1 0 524.722 6.985 1 30 KKEFRO CCCCCCC[C@@H](OC(N)=O)c1cccc(C[NH+]2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084759179 562752804 /nfs/dbraw/zinc/75/28/04/562752804.db2.gz BHIKKFCVIBCSOD-MGBGTMOVSA-N 1 0 591.192 8.359 1 30 KKEFRO CNCC(=O)OCc1ccc(Cl)cc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095537871 562754425 /nfs/dbraw/zinc/75/44/25/562754425.db2.gz GEEAPEJKRRVYKA-MXWWLENJSA-N 1 0 751.236 5.843 1 30 KKEFRO CCOC(=O)[C@@H](Cc1ccc(O)cc1)N1CCCN(C2CC[NH+](CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000095541933 562756405 /nfs/dbraw/zinc/75/64/05/562756405.db2.gz OFUFYXNPWNFQBY-MOYQKVPZSA-N 1 0 835.657 8.021 1 30 KKEFRO OC1(c2ccccc2)CC[NH+](CC[C@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/Oc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000095543673 562757437 /nfs/dbraw/zinc/75/74/37/562757437.db2.gz XUHIPXVIPADMBP-RAQRGLRXSA-N 1 0 739.584 10.140 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544837 562757909 /nfs/dbraw/zinc/75/79/09/562757909.db2.gz MWQLXEGHOOUBPU-DHUJRADRSA-N 1 0 779.001 7.802 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544844 562757931 /nfs/dbraw/zinc/75/79/31/562757931.db2.gz VRFHJXIDGMXTSZ-UHFFFAOYSA-N 1 0 823.369 8.000 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544922 562757987 /nfs/dbraw/zinc/75/79/87/562757987.db2.gz YIZHZCXDMHQFLC-PGUFJCEWSA-N 1 0 813.446 8.455 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544917 562757995 /nfs/dbraw/zinc/75/79/95/562757995.db2.gz FWJCVFIDEYATTJ-MGBGTMOVSA-N 1 0 813.446 8.455 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCC[C@H](CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095547581 562758806 /nfs/dbraw/zinc/75/88/06/562758806.db2.gz WFZIEDGDQLUGRH-JDNPRAIASA-N 1 0 750.652 9.475 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCC[C@@H](CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095547583 562758823 /nfs/dbraw/zinc/75/88/23/562758823.db2.gz WFZIEDGDQLUGRH-GZKYPDGKSA-N 1 0 750.652 9.475 1 30 KKEFRO O=S(=O)(N=C(NCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000095548958 562759614 /nfs/dbraw/zinc/75/96/14/562759614.db2.gz REGUYCWTBDAZDP-QNGWXLTQSA-N 1 0 767.827 9.621 1 30 KKEFRO C[NH+](C)CCCOc1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1 ZINC000095580067 562771768 /nfs/dbraw/zinc/77/17/68/562771768.db2.gz GWIKNAKBVWBXMY-UHFFFAOYSA-N 1 0 507.468 6.056 1 30 KKEFRO N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095591643 562775716 /nfs/dbraw/zinc/77/57/16/562775716.db2.gz PPYGTMVNRQMKFB-UHFFFAOYSA-N 1 0 615.825 10.245 1 30 KKEFRO CCc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095592899 562776031 /nfs/dbraw/zinc/77/60/31/562776031.db2.gz ODVLBIUPPMGFIE-NDEPHWFRSA-N 1 0 500.416 6.367 1 30 KKEFRO CN(C/C(=N\OC(F)F)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095607602 562782912 /nfs/dbraw/zinc/78/29/12/562782912.db2.gz FELFRZJBPKZKAO-DWNHRUNVSA-N 1 0 678.435 7.618 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610091 562784193 /nfs/dbraw/zinc/78/41/93/562784193.db2.gz SQNPCQVHVHOWEK-MVFPUZIOSA-N 1 0 754.600 6.079 1 30 KKEFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612285 562785364 /nfs/dbraw/zinc/78/53/64/562785364.db2.gz XZEXMUXIFMQRGK-GPCVZFJPSA-N 1 0 806.973 5.185 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2Cl)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613133 562786097 /nfs/dbraw/zinc/78/60/97/562786097.db2.gz GHOUXMRTWPDOAW-YAENGKGJSA-N 1 0 780.352 5.310 1 30 KKEFRO CN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)[C@]2(C1)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272747 562794210 /nfs/dbraw/zinc/79/42/10/562794210.db2.gz DIZCMXPQOXLSEP-OYCZYRLKSA-N 1 0 676.471 9.081 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCc3ccc(C#N)cc32)C1 ZINC000096284310 562795128 /nfs/dbraw/zinc/79/51/28/562795128.db2.gz TUFZNOMZDHYLSU-NOOIUNMQSA-N 1 0 537.548 6.684 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 ZINC000096302138 562796296 /nfs/dbraw/zinc/79/62/96/562796296.db2.gz IGAMPBMZUPINSL-DIPNUNPCSA-N 1 0 768.449 8.547 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302142 562796311 /nfs/dbraw/zinc/79/63/11/562796311.db2.gz IBLRHIQQGLQOIC-PGUFJCEWSA-N 1 0 817.478 8.616 1 30 KKEFRO C=CCc1cccc(C[C@H](NC(=O)c2cc(Br)c(=O)n(CC=C)c2)[C@H](O)C[NH2+][C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096914822 562800848 /nfs/dbraw/zinc/80/08/48/562800848.db2.gz PEQBGUDOXPVUBM-OWHBQTKESA-N 1 0 660.653 5.826 1 30 KKEFRO C[C@@H](c1ccc2oc3ccccc3c2c1)[n+]1cn(CC(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000096915732 562801097 /nfs/dbraw/zinc/80/10/97/562801097.db2.gz ARPMEAFMVSGRNF-IBGZPJMESA-N 1 0 510.411 7.083 1 30 KKEFRO O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1ccn([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1 ZINC000096915789 562801103 /nfs/dbraw/zinc/80/11/03/562801103.db2.gz OIMZETADMNVFSE-VSJLXWSYSA-N 1 0 519.624 7.785 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931344 562803270 /nfs/dbraw/zinc/80/32/70/562803270.db2.gz QDCWPWKUIUQGQM-MKPDMIMOSA-N 1 0 504.583 5.442 1 30 KKEFRO Oc1ccccc1/C=N/n1c(=S)n(CN2CC[NH+](Cc3ccccc3)CC2)nc1C12CC3CC(CC(C3)C1)C2 ZINC000096937737 562804319 /nfs/dbraw/zinc/80/43/19/562804319.db2.gz GSFOKJACESFECC-UZWMFBFFSA-N 1 0 542.753 5.245 1 30 KKEFRO COC(=O)c1cc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CCC[NH+](C)C)C3=O)o2)ccc1Cl ZINC000100429385 562807094 /nfs/dbraw/zinc/80/70/94/562807094.db2.gz RFBJKXKREMBGEV-SXQFYSGESA-N 1 0 524.042 5.942 1 30 KKEFRO C[C@@H]1/C(=N\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(Cl)cc1Cl ZINC000100884432 562808396 /nfs/dbraw/zinc/80/83/96/562808396.db2.gz HWFIHJYSLNQOAT-ZWEAPURASA-N 1 0 506.861 5.916 1 30 KKEFRO C[C@@H]1/C(=N\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884439 562808426 /nfs/dbraw/zinc/80/84/26/562808426.db2.gz HWFIHJYSLNQOAT-DRZASHEJSA-N 1 0 506.861 5.916 1 30 KKEFRO CCCCCCCC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000100897101 562808509 /nfs/dbraw/zinc/80/85/09/562808509.db2.gz AZEVCZZGUBGTBK-WDYNHAJCSA-N 1 0 546.752 6.818 1 30 KKEFRO Cc1ccc(C)c(N2CCN(C(Nc3ccc(C(=O)NCCc4ccc(Cl)cc4Cl)cc3)=[NH+]C3CCCCC3)CC2)c1 ZINC000101013690 562808705 /nfs/dbraw/zinc/80/87/05/562808705.db2.gz SXXCKGCDPLMUHQ-UHFFFAOYSA-N 1 0 606.642 7.315 1 30 KKEFRO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC(C)C)CC1 ZINC000101193543 562809824 /nfs/dbraw/zinc/80/98/24/562809824.db2.gz FXCPTCYLGOZZPT-JBWQAJIJSA-N 1 0 538.740 6.199 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC ZINC000102806669 562813336 /nfs/dbraw/zinc/81/33/36/562813336.db2.gz TUDPGFIDCKVNGY-HDDLTCNGSA-N 1 0 639.742 5.044 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000103022639 562814074 /nfs/dbraw/zinc/81/40/74/562814074.db2.gz GZXLERCNTYZOGB-OZIXAUCHSA-N 1 0 606.626 8.240 1 30 KKEFRO C[N@H+](CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000103245787 562819787 /nfs/dbraw/zinc/81/97/87/562819787.db2.gz FAGPUVVORNQRKF-UVMMSNCQSA-N 1 0 505.637 7.301 1 30 KKEFRO C[N@H+]1CCc2nc(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1 ZINC000150234209 562842974 /nfs/dbraw/zinc/84/29/74/562842974.db2.gz GCUBLYPDUFRIRD-UHFFFAOYSA-N 1 0 511.645 5.347 1 30 KKEFRO COc1ccc(C(C(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1 ZINC000150613614 562848756 /nfs/dbraw/zinc/84/87/56/562848756.db2.gz RBRDQAJOBKZMHD-JHYGXFGUSA-N 1 0 699.841 6.554 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150614520 562848759 /nfs/dbraw/zinc/84/87/59/562848759.db2.gz URRSSYRSFVEQPP-JFKGYSMFSA-N 1 0 637.773 6.517 1 30 KKEFRO N#Cc1ccc2[nH]c(C3CC[NH+](Cc4ccc(-c5nc6nccn6cc5-c5ccccc5)cc4)CC3)nc2c1 ZINC000167157382 562850666 /nfs/dbraw/zinc/85/06/66/562850666.db2.gz AXOCXHFESJZPDU-UHFFFAOYSA-N 1 0 509.617 6.191 1 30 KKEFRO 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 562851853 /nfs/dbraw/zinc/85/18/53/562851853.db2.gz LQLIXLQXXVQGEH-GJYUMDJZSA-N 1 0 820.901 7.960 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCCC[NH+](C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169323995 562857219 /nfs/dbraw/zinc/85/72/19/562857219.db2.gz COXUWUFDUXATHC-BIZUNTBRSA-N 1 0 536.629 5.552 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+](C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169323989 562857234 /nfs/dbraw/zinc/85/72/34/562857234.db2.gz GRPUGDNPNSIBGT-FDAWAROLSA-N 1 0 522.602 5.162 1 30 KKEFRO CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331388 562859000 /nfs/dbraw/zinc/85/90/00/562859000.db2.gz ALPIYGLFYCLPRY-UHFFFAOYSA-N 1 0 544.828 8.669 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccc(CC)c(CC)c2)cc2ccc(C)cc21 ZINC000169333905 562859383 /nfs/dbraw/zinc/85/93/83/562859383.db2.gz JXRABGPBQCOMCT-LDLOPFEMSA-N 1 0 557.907 10.996 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc2ccc3cccc(C(F)(F)F)c3c2c1 ZINC000169337062 562859925 /nfs/dbraw/zinc/85/99/25/562859925.db2.gz HFMKUVPODNRJIL-GDLZYMKVSA-N 1 0 501.677 9.288 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337806 562860167 /nfs/dbraw/zinc/86/01/67/562860167.db2.gz OQEBPUWIMYCODW-NDEPHWFRSA-N 1 0 570.567 10.595 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2ccccc21 ZINC000169339510 562860410 /nfs/dbraw/zinc/86/04/10/562860410.db2.gz DSAATZODMDFFII-SSEXGKCCSA-N 1 0 501.677 9.288 1 30 KKEFRO CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCC[NH3+])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000169350677 562862912 /nfs/dbraw/zinc/86/29/12/562862912.db2.gz RXVHRXIOSJNPAK-JOKULHESSA-N 1 0 554.860 6.573 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c2ccccc2cc(C#N)c1-c1ccccc1 ZINC000169360021 562864097 /nfs/dbraw/zinc/86/40/97/562864097.db2.gz JGLJNFCHLBYJNG-ZSFUNLSLSA-N 1 0 708.755 9.548 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CCC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000169361577 562864217 /nfs/dbraw/zinc/86/42/17/562864217.db2.gz NFQYIJFUVNMCIC-FVBUEAAESA-N 1 0 511.041 5.152 1 30 KKEFRO CC(C)[NH+](C(C)C)P(OCCC#N)O[C@@H]1C[C@@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1COC(=O)NCCCCCCNC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1 ZINC000195516051 562872128 /nfs/dbraw/zinc/87/21/28/562872128.db2.gz XNZNOMAAPCEKGO-WDVOZTPOSA-N 1 0 832.940 7.683 1 30 KKEFRO CCOc1cc2[nH]c(C#N)cc2cc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000221786118 562879258 /nfs/dbraw/zinc/87/92/58/562879258.db2.gz BAOZMBPXQIZDNW-UHFFFAOYSA-N 1 0 514.577 5.624 1 30 KKEFRO C#[N+]c1ccc([C@H]2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1 ZINC000230576061 562881137 /nfs/dbraw/zinc/88/11/37/562881137.db2.gz KEUYAOJPQJIQBZ-LJAQVGFWSA-N 1 0 522.008 7.138 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(COC(=O)C[n+]3ccc(N(C)C)cc3)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 ZINC000299845598 562889507 /nfs/dbraw/zinc/88/95/07/562889507.db2.gz DUHYWNGFCDIUGL-NVZMSTPESA-N 1 0 605.928 7.602 1 30 KKEFRO C[C@@H]1/C(=N/N=C2\C[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)[C@@H]2C)C[C@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000299846967 562889755 /nfs/dbraw/zinc/88/97/55/562889755.db2.gz BDJHNEWIQASWSP-WDHFMPTMSA-N 1 0 526.728 8.007 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847012 562889813 /nfs/dbraw/zinc/88/98/13/562889813.db2.gz PNZIPFKTILSTEY-FCEKVYKBSA-N 1 0 562.839 7.688 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH2+]CCN)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000299853148 562891086 /nfs/dbraw/zinc/89/10/86/562891086.db2.gz GODSBGCJNBWFHI-XORNHQRDSA-N 1 0 548.547 6.039 1 30 KKEFRO CS(=O)(=O)CC[N+](=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000299854026 562891240 /nfs/dbraw/zinc/89/12/40/562891240.db2.gz TUEKUHASBFBNOO-NKHVPTTDSA-N 1 0 595.052 5.979 1 30 KKEFRO C[C@H]1Cc2ccccc2C2(CC[NH+](CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1 ZINC000473110516 562898522 /nfs/dbraw/zinc/89/85/22/562898522.db2.gz WMUZVSBPEOTIEE-KMRXNPHXSA-N 1 0 622.625 7.606 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc21 ZINC000473118028 562899241 /nfs/dbraw/zinc/89/92/41/562899241.db2.gz KGSFPDHSIFLNFZ-XISXPQTFSA-N 1 0 640.953 7.724 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473248430 562905032 /nfs/dbraw/zinc/90/50/32/562905032.db2.gz NZJNFVRPSDCMNG-AETRBLLXSA-N 1 0 725.924 9.376 1 30 KKEFRO COc1cc2c(cc(C#N)n2Cc2cn[nH]c2)c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000584905137 562905844 /nfs/dbraw/zinc/90/58/44/562905844.db2.gz LKCQRPVERQDLKW-UHFFFAOYSA-N 1 0 594.667 5.787 1 30 in-vitro KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@](O)(CC[NH+](C)C)c1ccc(Br)cc1 ZINC000653697841 562907129 /nfs/dbraw/zinc/90/71/29/562907129.db2.gz TXZGGVBUNOVBHL-BHVANESWSA-N 1 0 638.606 7.647 1 30 KKEFRO C=CCCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCCC=C)[C@](O)(CC[NH+](C)C)c1ccc(Br)cc1 ZINC000653699601 562907270 /nfs/dbraw/zinc/90/72/70/562907270.db2.gz KNMXVWXMVVIKDE-LHEWISCISA-N 1 0 666.660 8.427 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653753965 562910809 /nfs/dbraw/zinc/91/08/09/562910809.db2.gz BEKVADNXSCMXQY-DGKNVMSKSA-N 1 0 628.858 6.509 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+]Cc1cccc(Cl)c1)C1=CCOC1=O ZINC000653755696 562910961 /nfs/dbraw/zinc/91/09/61/562910961.db2.gz UJFHXFTZNSDRCQ-HIEKICFDSA-N 1 0 558.115 5.555 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(N)c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653767892 562911713 /nfs/dbraw/zinc/91/17/13/562911713.db2.gz BWFRYIYTLPAESR-XXJPWZBZSA-N 1 0 536.761 5.117 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653783773 562912274 /nfs/dbraw/zinc/91/22/74/562912274.db2.gz NNBMDATTXUDJHG-SZAHLOSFSA-N 1 0 529.664 5.239 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc43)cc21 ZINC000653844331 562915072 /nfs/dbraw/zinc/91/50/72/562915072.db2.gz WSWUZLYXIOLXMW-UHFFFAOYSA-N 1 0 518.701 6.865 1 30 KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccc(CC=O)cc2c1)NC1=[NH+]CC=C1 ZINC000085510196 565134309 /nfs/dbraw/zinc/13/43/09/565134309.db2.gz XPJACHZPAWJADG-CIGQTQDASA-N 1 0 602.800 5.827 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@@]4(CC[C@H](C[NH2+]CCCC(C)C)C4)[C@@H](CO)c4ccc5ccc(cc5c4)C[C@]13C)[C@]2(O)OC ZINC000085546126 565141018 /nfs/dbraw/zinc/14/10/18/565141018.db2.gz HMZWQAQGXMGXDG-QUCLLREBSA-N 1 0 693.969 7.263 1 30 biogenic,in-vitro KKEFRO COC[C@@H]1CC[C@@H](NC(N)=[NH2+])CC#Cc2c(CCC(=O)C=C(CO)CCC3CCCC3)cc(OC3CCCC3)c(O)c2[C@@H]1CCC(C)=O ZINC000085624947 565157876 /nfs/dbraw/zinc/15/78/76/565157876.db2.gz JUAGGHGNASCNSJ-KVFJXXRJSA-N 1 0 663.900 5.997 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@H](C)C[C@@]34CC[C@@H](OC)[C@@H]1[C@H]24 ZINC000085624902 565157906 /nfs/dbraw/zinc/15/79/06/565157906.db2.gz UQGHTGYXUQQMHQ-YBJHWAEHSA-N 1 0 641.897 7.230 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OCO)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630452 565163117 /nfs/dbraw/zinc/16/31/17/565163117.db2.gz HRRFAFCMUNIBDE-HPNXWYHWSA-N 1 0 678.870 7.124 1 30 biogenic,in-vitro KKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Br)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823480 717115637 /nfs/dbraw/zinc/11/56/37/717115637.db2.gz QVGBTFSFWBDYCG-KAIUPZRDSA-N 1 0 522.463 5.333 1 30 KKEFRO C=CCO[C@H](c1ccnc2ccc(OC)cc21)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000038158718 717125645 /nfs/dbraw/zinc/12/56/45/717125645.db2.gz QVELLXCEDAWQGU-GSIROJETSA-N 1 0 597.864 8.702 1 30 KKEFRO C=CCO[C@@H](c1ccnc2ccc(OC)cc21)[C@H]1C[C@@H]2CC[N@@+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000253697461 717167752 /nfs/dbraw/zinc/16/77/52/717167752.db2.gz QVELLXCEDAWQGU-IOQLOTKPSA-N 1 0 597.864 8.702 1 30 KKEFRO C=CCO[C@H](c1ccnc2ccc(OC)cc21)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000253853914 717168742 /nfs/dbraw/zinc/16/87/42/717168742.db2.gz QVELLXCEDAWQGU-ZIFYWPGDSA-N 1 0 597.864 8.702 1 30 KKEFRO COc1cc(CC[N@@+](C)(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000253992315 717169378 /nfs/dbraw/zinc/16/93/78/717169378.db2.gz WQKAIODBSLFLBT-AEGYFVCZSA-N 1 0 591.837 7.052 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCc3ccc4cc(O)ccc4c3)c2)c1 ZINC000085596141 291887434 /nfs/dbraw/zinc/88/74/34/291887434.db2.gz AMNVKNWFLUTVJN-XIFFEERXSA-N 1 0 625.810 7.325 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]([C@@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592303 291898238 /nfs/dbraw/zinc/89/82/38/291898238.db2.gz NRCIPDYBDIAJQL-BAOUAPMXSA-N 1 0 702.946 5.813 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]4[C@H]5C(=c6ccccc6=C[C@H]35)CC[C@H](c3cc(O)cc(NC[C@H](C)O)c3)[C@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592302 291899264 /nfs/dbraw/zinc/89/92/64/291899264.db2.gz MRNRNUYOADYLGN-WKWWGPIZSA-N 1 0 704.962 6.123 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)C[C@@]34CC[C@H](CCCO)C4)s2)s1 ZINC000085592316 291899396 /nfs/dbraw/zinc/89/93/96/291899396.db2.gz IIIFMDPLAWYRGK-QVIXNPOFSA-N 1 0 690.976 6.859 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]4C[C@@]35C[C@H](CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@H]4NC(=[NH2+])NC)C3(CCCC3)C5)s2)s1 ZINC000085592284 291899764 /nfs/dbraw/zinc/89/97/64/291899764.db2.gz BVRAARSLMYBRNO-OVMAOKBVSA-N 1 0 723.021 8.012 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]([C@H](Cc4cc(O)c5c(c4)N[C@H]([C@H](C)O)C=C5)NC(=[NH2+])NC4CCCCC4)C[C@@]34CC[C@H]([C@H](O)CO)C4)s2)s1 ZINC000085592282 291899766 /nfs/dbraw/zinc/89/97/66/291899766.db2.gz GQXBITFAWBUAGJ-DLKIQWRISA-N 1 0 785.089 7.538 1 30 biogenic,in-vitro KKEFRO CC(=O)O[C@@H]1C[C@H]([C@H]2CC#C[C@@H]3[C@@H](CCC[C@@H]3NC(=[NH2+])NC3CCCCC3)Oc3cc(ccc3O)C2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1 ZINC000085597203 291906510 /nfs/dbraw/zinc/90/65/10/291906510.db2.gz OUYQAKBREIUDER-LMIXMYILSA-N 1 0 766.936 6.600 1 30 biogenic,in-vitro KKEFRO CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)[NH+](C)C)CC[C@@]3(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085530994 291906840 /nfs/dbraw/zinc/90/68/40/291906840.db2.gz WECXFEYIUJGNQW-MIDOKUHBSA-N 1 0 774.908 5.568 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2[C@H](COC)[C@@H](CCNC(N)=[NH2+])C=C3CC[C@@H](C)C[C@@H]32)c1)CO ZINC000085624965 291917842 /nfs/dbraw/zinc/91/78/42/291917842.db2.gz VPHCBDKIWYJERM-TZQBZURWSA-N 1 0 609.852 5.936 1 30 biogenic,in-vitro KKEFRO C[C@]1(C2CCCC2)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000085543097 291987555 /nfs/dbraw/zinc/98/75/55/291987555.db2.gz CEJRJZSBNWKNOF-VTRXBBANSA-N 1 0 531.781 6.295 1 30 biogenic,in-vitro KKEFRO C[C@@]12CCC[C@@]34CC[C@@H](CO)[C@@]([NH3+])([C@H]13)[C@@H]1C#C[C@@H]3C=C[C@H](c5ccc(O)cc53)[C@H]3C[C@H](CC5(CCCC5)C3)[C@@]1(C4)O2 ZINC000103574051 291987854 /nfs/dbraw/zinc/98/78/54/291987854.db2.gz YWGICPRAWIZTLO-XWFNCOPOSA-N 1 0 553.787 6.557 1 30 biogenic,in-vitro KKEFRO CNC(=O)C[C@H]1CCCN(C2CC[NH+](CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000003940200 561689224 /nfs/dbraw/zinc/68/92/24/561689224.db2.gz UITMLIVWRRGLLR-SUFYPKAWSA-N 1 0 713.534 6.388 1 30 in-vitro KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000003949909 561690301 /nfs/dbraw/zinc/69/03/01/561690301.db2.gz TWDSSLGDUOHXCF-MHZLTWQESA-N 1 0 566.561 7.533 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)CC1 ZINC000003985540 561692765 /nfs/dbraw/zinc/69/27/65/561692765.db2.gz AKHBRWYRHRLXTB-FTTXPQLCSA-N 1 0 617.632 7.275 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000003987163 561692895 /nfs/dbraw/zinc/69/28/95/561692895.db2.gz MAJDKJZESLYDHP-MGBGTMOVSA-N 1 0 573.568 7.334 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCCCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013470119 561713755 /nfs/dbraw/zinc/71/37/55/561713755.db2.gz SWPUVWWNIQGBGY-UHFFFAOYSA-N 1 0 515.441 6.429 1 30 KKEFRO Cn1cncc1[C@@](C)([NH3+])c1ccc(C#N)c(Oc2cccc([C@]3(CCC4CC4)CCCCN(C)C3=O)c2)c1 ZINC000013523583 561717190 /nfs/dbraw/zinc/71/71/90/561717190.db2.gz KVTUJRZUQCULNT-IOWSJCHKSA-N 1 0 511.670 5.377 1 30 KKEFRO Cc1ccccc1-c1nc2c(C#N)c3n(c2c(N2CC[NH+](CCc4ccc(F)c(F)c4)CC2)n1)CCCC3 ZINC000013559640 561719595 /nfs/dbraw/zinc/71/95/95/561719595.db2.gz IFLDIDBOMYRTRZ-UHFFFAOYSA-N 1 0 512.608 5.258 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCC[N@H+](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559849 561719710 /nfs/dbraw/zinc/71/97/10/561719710.db2.gz MXWHSGSOZDOVLL-HNNXBMFYSA-N 1 0 501.414 5.895 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([N@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650727 561722892 /nfs/dbraw/zinc/72/28/92/561722892.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 1 0 519.644 5.426 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CSc4ccccc43)CC2)n1 ZINC000013650753 561722908 /nfs/dbraw/zinc/72/29/08/561722908.db2.gz JBSZZINACLWGQJ-RUZDIDTESA-N 1 0 513.715 5.064 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([N@@H+](CC=C)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650780 561723039 /nfs/dbraw/zinc/72/30/39/561723039.db2.gz PFCBRVSMTGOLRZ-UHFFFAOYSA-N 1 0 531.655 5.592 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759617 561727511 /nfs/dbraw/zinc/72/75/11/561727511.db2.gz KJGFRBWLVUNCGA-UHFFFAOYSA-N 1 0 505.670 5.057 1 30 KKEFRO C[N@@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000013821757 561732802 /nfs/dbraw/zinc/73/28/02/561732802.db2.gz UUHSSHIQMFUOBM-UHFFFAOYSA-N 1 0 529.771 6.943 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2cccc3ccccc32)O1 ZINC000014089832 561736338 /nfs/dbraw/zinc/73/63/38/561736338.db2.gz SLYVAOXOXMLXLZ-QZCRLSDHSA-N 1 0 554.880 9.707 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCC[n+]2cscc2C)O1 ZINC000014089814 561736345 /nfs/dbraw/zinc/73/63/45/561736345.db2.gz QWJSTDIKGPYOTO-FIRIVFDPSA-N 1 0 524.876 8.924 1 30 KKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090063 561736473 /nfs/dbraw/zinc/73/64/73/561736473.db2.gz BXILGNWOCKHQPL-XRKRLSELSA-N 1 0 503.748 6.975 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000014191786 561737584 /nfs/dbraw/zinc/73/75/84/561737584.db2.gz SDCCZLAUOPATRC-BHVANESWSA-N 1 0 615.649 8.505 1 30 KKEFRO Cc1ccc(-c2cc(COc3ccc([C@]4([NH3+])CCN([C@H](CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1 ZINC000014210750 561737966 /nfs/dbraw/zinc/73/79/66/561737966.db2.gz FMJMCCCTQPXQFS-LXANVCGNSA-N 1 0 552.675 5.096 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243628 561738403 /nfs/dbraw/zinc/73/84/03/561738403.db2.gz ZPSLXVZLSDKJSD-LOYHVIPDSA-O 1 0 592.798 6.038 1 30 KKEFRO CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)c1 ZINC000014254405 561738515 /nfs/dbraw/zinc/73/85/15/561738515.db2.gz BTKLDNUYZJBVPO-UHFFFAOYSA-O 1 0 535.818 8.653 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243700 561738532 /nfs/dbraw/zinc/73/85/32/561738532.db2.gz CVIGDFVOFKMITI-KYJUHHDHSA-O 1 0 592.798 6.038 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCSCC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945292 561742960 /nfs/dbraw/zinc/74/29/60/561742960.db2.gz WPFRINOXSDZULV-UHFFFAOYSA-N 1 0 541.529 7.443 1 30 KKEFRO C[NH+](C)CCCn1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1 ZINC000014977438 561752374 /nfs/dbraw/zinc/75/23/74/561752374.db2.gz RUCXDAGQSXXFMK-UHFFFAOYSA-N 1 0 557.859 5.560 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CC[NH+](C)CC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026148018 561767450 /nfs/dbraw/zinc/76/74/50/561767450.db2.gz LSTCMOOVQGRKHL-UHFFFAOYSA-N 1 0 538.504 6.641 1 30 KKEFRO C[NH+]1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)Nc4ccccc4)nc3n2)CC1 ZINC000023357803 561761746 /nfs/dbraw/zinc/76/17/46/561761746.db2.gz CLLXIPCIRWZDST-UHFFFAOYSA-N 1 0 581.577 6.077 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC[N@H+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357818 561761773 /nfs/dbraw/zinc/76/17/73/561761773.db2.gz ZHRFIVBJJFVCEO-UHFFFAOYSA-N 1 0 544.483 5.580 1 30 KKEFRO Clc1ccc([C@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]cn2)c2ccccn2)cc1Cl ZINC000026179713 561771554 /nfs/dbraw/zinc/77/15/54/561771554.db2.gz SLTQGRIHHFWDEH-DEOSSOPVSA-N 1 0 521.496 6.714 1 30 KKEFRO Clc1ccc([C@@H](CCCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183441 561772200 /nfs/dbraw/zinc/77/22/00/561772200.db2.gz HVJVGFNOHSFBRE-XMMPIXPASA-N 1 0 527.544 6.524 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259942 561775504 /nfs/dbraw/zinc/77/55/04/561775504.db2.gz PHKCANZMBIZCFV-YTTGMZPUSA-N 1 0 546.733 6.769 1 30 KKEFRO COc1ccc([C@@](C#N)(Cc2cccc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273773 561777761 /nfs/dbraw/zinc/77/77/61/561777761.db2.gz NOHMNIUJOQDSKP-BHVANESWSA-N 1 0 594.777 7.342 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026386818 561784668 /nfs/dbraw/zinc/78/46/68/561784668.db2.gz RLOWWIPAZLWNRL-FFEXHNSESA-N 1 0 711.575 7.354 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394492 561786574 /nfs/dbraw/zinc/78/65/74/561786574.db2.gz BZWOCMMJHXYQGW-SZNSTGBYSA-N 1 0 662.502 8.546 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)NC[C@@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398375 561787650 /nfs/dbraw/zinc/78/76/50/561787650.db2.gz FXBKCVLPAPTQEU-VWQVLJIFSA-N 1 0 727.574 6.637 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)NC[C@@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398371 561787666 /nfs/dbraw/zinc/78/76/66/561787666.db2.gz FXBKCVLPAPTQEU-NOURIHGSSA-N 1 0 727.574 6.637 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398097 561787675 /nfs/dbraw/zinc/78/76/75/561787675.db2.gz UVOAJCZYUXEUOW-NHSOAGNASA-N 1 0 683.521 6.574 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400024 561788084 /nfs/dbraw/zinc/78/80/84/561788084.db2.gz UZIMPODCTDOSBR-ZYKAFZOCSA-N 1 0 700.495 5.626 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2c(CC)nc3ccccc32)c2ccccc2)CC1 ZINC000026831128 561822954 /nfs/dbraw/zinc/82/29/54/561822954.db2.gz GJIXUOZRDMDHKV-LJAQVGFWSA-N 1 0 595.744 6.970 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cc3ccccc3n2)c2ccccc2)CC1 ZINC000026832840 561823329 /nfs/dbraw/zinc/82/33/29/561823329.db2.gz OJCFQEUHBKWABV-MUUNZHRXSA-N 1 0 567.690 6.408 1 30 KKEFRO CCCC[NH2+][C@@H](CC)C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086789 561836457 /nfs/dbraw/zinc/83/64/57/561836457.db2.gz VDTAXQXKCJJTLG-FADKWBLSSA-N 1 0 534.022 6.598 1 30 KKEFRO CC[NH+](CC)CCCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027087827 561836734 /nfs/dbraw/zinc/83/67/34/561836734.db2.gz KUUXXRZDVKLMRD-JEFHBXFJSA-N 1 0 518.023 6.841 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027089129 561836927 /nfs/dbraw/zinc/83/69/27/561836927.db2.gz ACSYANGSAFFAGW-VFOIEQTOSA-N 1 0 532.050 7.087 1 30 KKEFRO CCCC[NH+](CCCC)CC/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027093032 561837523 /nfs/dbraw/zinc/83/75/23/561837523.db2.gz ZXCWSEMIMWWUJQ-VJTOTOFYSA-N 1 0 562.076 7.332 1 30 KKEFRO CCCC[NH2+][C@H](CC)C/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098782 561838363 /nfs/dbraw/zinc/83/83/63/561838363.db2.gz GRISEQYIRIRORG-NRNGFNKTSA-N 1 0 534.022 6.598 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109344 561840984 /nfs/dbraw/zinc/84/09/84/561840984.db2.gz CZYNCIXDZFOXDH-WJVKJDHCSA-N 1 0 633.811 6.784 1 30 KKEFRO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000027186012 561842531 /nfs/dbraw/zinc/84/25/31/561842531.db2.gz VOALNYMYZLUFTA-HKMCIKGESA-N 1 0 529.636 5.525 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3ccncc3)n2c1=O ZINC000027311537 561850728 /nfs/dbraw/zinc/85/07/28/561850728.db2.gz BYLUGJPYXQURNV-UHFFFAOYSA-N 1 0 653.730 6.247 1 30 KKEFRO COC(=O)c1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3c4ccccc4cc(C#N)c3OC)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000027313044 561851052 /nfs/dbraw/zinc/85/10/52/561851052.db2.gz XDRRFUWWCAQHOO-ZSCVHBGBSA-N 1 0 720.719 7.676 1 30 KKEFRO COC(=O)c1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3c4ccccc4cc(C#N)c3OC)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1 ZINC000027313052 561851081 /nfs/dbraw/zinc/85/10/81/561851081.db2.gz XDRRFUWWCAQHOO-PNOVGVJISA-N 1 0 720.719 7.676 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(C(N)=O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027314772 561851398 /nfs/dbraw/zinc/85/13/98/561851398.db2.gz JOXDVJMTPDTKHL-FJBVROLSSA-N 1 0 675.682 6.980 1 30 KKEFRO CNC(=O)C1(N2CCCNC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027321188 561852704 /nfs/dbraw/zinc/85/27/04/561852704.db2.gz ZNEOQEZTIIUIBD-AREMUKBSSA-N 1 0 649.623 5.260 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OC(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000027519618 561863103 /nfs/dbraw/zinc/86/31/03/561863103.db2.gz XEXZQYWUVMECQG-BLCKFSMSSA-N 1 0 554.573 6.602 1 30 KKEFRO Cc1ncnc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OCC(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000027521641 561864200 /nfs/dbraw/zinc/86/42/00/561864200.db2.gz DOLSMZFVDFFPFE-KGGMANCPSA-N 1 0 570.576 5.640 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027549612 561867589 /nfs/dbraw/zinc/86/75/89/561867589.db2.gz QRKKPEATNBJFKO-ZHIUHAEGSA-N 1 0 682.533 8.058 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([NH+]2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552997 561868427 /nfs/dbraw/zinc/86/84/27/561868427.db2.gz PMZARHVVWDLWAC-DLDDKWEXSA-N 1 0 654.523 8.284 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCCCC2=S)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552931 561868437 /nfs/dbraw/zinc/86/84/37/561868437.db2.gz RUTVZVYLDRQCPL-TUAVJWHBSA-N 1 0 712.628 9.249 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CNC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555624 561869486 /nfs/dbraw/zinc/86/94/86/561869486.db2.gz CZKGDOSGTYYTHQ-YBFIFXMCSA-N 1 0 718.566 8.866 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555893 561869569 /nfs/dbraw/zinc/86/95/69/561869569.db2.gz HHESVMJOGBBVKM-ICYJQEQESA-N 1 0 704.539 8.618 1 30 KKEFRO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1ccccc1Cl)Cc1c2ccccc2n(Cc2ccccc2Cl)c1[C@@H]3O5 ZINC000027623290 561872787 /nfs/dbraw/zinc/87/27/87/561872787.db2.gz HTYQJEUASZFXBU-QJMCPCMJSA-N 1 0 649.618 8.402 1 30 KKEFRO COc1ccc(C#Cc2ccc(C(F)(F)F)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027712216 561879808 /nfs/dbraw/zinc/87/98/08/561879808.db2.gz BYSYOCSDUOPKFT-OAQYLSRUSA-N 1 0 511.584 6.237 1 30 KKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000027877641 561888778 /nfs/dbraw/zinc/88/87/78/561888778.db2.gz OCKRSZGNEYBESZ-YZAUKZACSA-N 1 0 516.831 7.008 1 30 KKEFRO CN(C/C(=N\OCCn1ccnc1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888721 561889658 /nfs/dbraw/zinc/88/96/58/561889658.db2.gz AOHIJPJMMHXDHP-BLKHJBHTSA-N 1 0 722.545 7.292 1 30 KKEFRO CSCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027893828 561890043 /nfs/dbraw/zinc/89/00/43/561890043.db2.gz KFBANIMWFPGVGW-RBUJZUCOSA-N 1 0 716.603 8.149 1 30 KKEFRO CN(C)/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896836 561890429 /nfs/dbraw/zinc/89/04/29/561890429.db2.gz OFLFUJXENIVSMT-ZZICDDFFSA-N 1 0 690.556 8.623 1 30 KKEFRO CNC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027902659 561891068 /nfs/dbraw/zinc/89/10/68/561891068.db2.gz XPMCEHNEOJVUFF-OTSNGFNHSA-N 1 0 734.565 7.824 1 30 KKEFRO CNC(=O)NCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027901688 561891080 /nfs/dbraw/zinc/89/10/80/561891080.db2.gz WEDUTVAKPIVEEC-VJKLZRICSA-N 1 0 742.576 6.715 1 30 KKEFRO COCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027979520 561891420 /nfs/dbraw/zinc/89/14/20/561891420.db2.gz OQWSJMKIRIAGDH-AZOLFHAMSA-N 1 0 721.566 8.724 1 30 KKEFRO COCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027980159 561891569 /nfs/dbraw/zinc/89/15/69/561891569.db2.gz MCZOVZXJFVJYKL-DLQAREQWSA-N 1 0 707.539 8.682 1 30 KKEFRO C=C1CC[C@H](OC(=O)NCC[N+](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000027998631 561894280 /nfs/dbraw/zinc/89/42/80/561894280.db2.gz PBDLFWAZTUALOT-NUNCIPFYSA-O 1 0 513.831 8.059 1 30 KKEFRO CCC[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028109348 561902887 /nfs/dbraw/zinc/90/28/87/561902887.db2.gz JSKNMPYRKGXTLQ-UHFFFAOYSA-N 1 0 521.492 7.097 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000028116467 561903752 /nfs/dbraw/zinc/90/37/52/561903752.db2.gz NEQBKTFMOCGXEI-UHFFFAOYSA-N 1 0 533.503 7.097 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119421 561904229 /nfs/dbraw/zinc/90/42/29/561904229.db2.gz WOAVUZPOSJDYLY-JXMROGBWSA-N 1 0 531.620 5.313 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028121609 561904532 /nfs/dbraw/zinc/90/45/32/561904532.db2.gz BQZMCLZHBMFQQD-AATRIKPKSA-N 1 0 548.072 5.453 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028131659 561905808 /nfs/dbraw/zinc/90/58/08/561905808.db2.gz BYQCEVRLNMCDGO-UHFFFAOYSA-N 1 0 536.638 6.829 1 30 KKEFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)Cc1ccc(OCc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028456970 561923968 /nfs/dbraw/zinc/92/39/68/561923968.db2.gz HFFOICMTROAACD-CBVLJHDGSA-N 1 0 653.908 6.903 1 30 KKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000028460027 561924891 /nfs/dbraw/zinc/92/48/91/561924891.db2.gz VPUOHMLGGDPCGX-UHFFFAOYSA-N 1 0 533.503 7.978 1 30 KKEFRO CCC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000028462750 561925622 /nfs/dbraw/zinc/92/56/22/561925622.db2.gz ZQIJTMWONIMKMF-BGDIREAQSA-N 1 0 577.721 8.233 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH2+]CC5)o4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000028525510 561931358 /nfs/dbraw/zinc/93/13/58/561931358.db2.gz NRANMEFBUPPCCB-UHFFFAOYSA-N 1 0 514.438 5.892 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)OCCC[NH+]2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)C(C)C)cc1OC ZINC000028637486 561941685 /nfs/dbraw/zinc/94/16/85/561941685.db2.gz YBHDHWTWMFYGOP-RWYGWLOXSA-N 1 0 679.858 7.006 1 30 KKEFRO C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000028645048 561944469 /nfs/dbraw/zinc/94/44/69/561944469.db2.gz DAEWEIWCJJWAER-YTTGMZPUSA-O 1 0 517.734 6.419 1 30 KKEFRO CC(=O)Nc1nc([C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702739 561947221 /nfs/dbraw/zinc/94/72/21/561947221.db2.gz KWKOKANAOOZMKQ-HSZRJFAPSA-N 1 0 631.618 5.891 1 30 KKEFRO CCC(CO)(CO)NC(=O)N(CCC1CC[NH+](Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1 ZINC000028874765 561975310 /nfs/dbraw/zinc/97/53/10/561975310.db2.gz RIRNVSLVZIWHGN-UHFFFAOYSA-N 1 0 568.762 5.481 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)C1 ZINC000029040977 561990836 /nfs/dbraw/zinc/99/08/36/561990836.db2.gz YEQFSCLZXBNXBX-VPUSJEBWSA-N 1 0 558.582 7.554 1 30 KKEFRO CO/N=C(\COCc1ccc(C)cc1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226552 562008406 /nfs/dbraw/zinc/00/84/06/562008406.db2.gz ZUWHTWOEZIXKOZ-DSXGXUKZSA-N 1 0 555.546 6.978 1 30 KKEFRO CO/N=C(\COCc1noc(C(C)(C)C)n1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224732 562007828 /nfs/dbraw/zinc/00/78/28/562007828.db2.gz WAKWRTKDSYUGIM-CUZORWKBSA-N 1 0 589.564 6.350 1 30 KKEFRO CO/N=C(\COCc1ccc2ccc(C(F)(F)F)nc2c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224620 562007840 /nfs/dbraw/zinc/00/78/40/562007840.db2.gz KBLWJOWYHKEVQU-KSJXRNNSSA-N 1 0 660.564 8.237 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227655 562008641 /nfs/dbraw/zinc/00/86/41/562008641.db2.gz XNVWNVRFENUWFF-DWHDAAQOSA-N 1 0 661.674 7.445 1 30 KKEFRO CO/N=C(\COCc1cc(OC)cc(OC)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227768 562008722 /nfs/dbraw/zinc/00/87/22/562008722.db2.gz RSTWJTPPTSOYKZ-DBNOFTGOSA-N 1 0 601.571 6.687 1 30 KKEFRO CO/N=C(\CN(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228136 562008787 /nfs/dbraw/zinc/00/87/87/562008787.db2.gz QAIJDUKQZAHNMO-WMUPJFHRSA-N 1 0 719.554 8.655 1 30 KKEFRO CO/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228240 562008797 /nfs/dbraw/zinc/00/87/97/562008797.db2.gz NDBYQHLDFKACBF-NRUOZYAESA-N 1 0 691.496 8.348 1 30 KKEFRO CO/N=C(\[C@@H](C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228611 562008837 /nfs/dbraw/zinc/00/88/37/562008837.db2.gz FCZQNQFTVGLASI-LOCVXTSNSA-N 1 0 691.540 9.096 1 30 KKEFRO CO/N=C(\COCc1cc(C(C)(C)C)cc(C(C)(C)C)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228260 562008872 /nfs/dbraw/zinc/00/88/72/562008872.db2.gz JJFKZZUBFIFWRT-ZXVUGBQNSA-N 1 0 653.735 9.265 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccc(C)s1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230039 562009110 /nfs/dbraw/zinc/00/91/10/562009110.db2.gz VUIKXPLLVYTQIQ-SOAOMDFOSA-N 1 0 588.601 6.595 1 30 KKEFRO COc1cccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1 ZINC000029336786 562014390 /nfs/dbraw/zinc/01/43/90/562014390.db2.gz ANAXRNZQQHJJAO-IZLXSDGUSA-N 1 0 543.737 5.194 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)NC2CCCCC2)cc1 ZINC000029560793 562033039 /nfs/dbraw/zinc/03/30/39/562033039.db2.gz WMOOXZKQHPAXTA-QNGWXLTQSA-O 1 0 630.878 9.939 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC2(C=Cc3ccccc32)CC1)c1ccc(F)cc1 ZINC000034804262 562043070 /nfs/dbraw/zinc/04/30/70/562043070.db2.gz OPHYHBRVLAQKEG-MHZLTWQESA-N 1 0 590.583 7.714 1 30 KKEFRO CC[NH+](CC)CCCCOc1ccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000036185063 562050726 /nfs/dbraw/zinc/05/07/26/562050726.db2.gz CCKSFWNZIUGOIE-MUGXBBEHSA-N 1 0 509.572 7.005 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)N=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C ZINC000036284581 562053139 /nfs/dbraw/zinc/05/31/39/562053139.db2.gz GOXFSBYYVFRCOC-OAQYLSRUSA-N 1 0 577.583 5.976 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH2+]C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324404 562055397 /nfs/dbraw/zinc/05/53/97/562055397.db2.gz TTYKBSXKWCQPFQ-OCGBXCADSA-N 1 0 532.500 6.124 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1 ZINC000036331730 562056928 /nfs/dbraw/zinc/05/69/28/562056928.db2.gz QYEIOHNJEHAWMZ-CZNDPXEESA-O 1 0 634.948 8.341 1 30 KKEFRO CC(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351658 562058959 /nfs/dbraw/zinc/05/89/59/562058959.db2.gz JRWYVJHQUYCIQI-HKBQPEDESA-N 1 0 561.513 6.328 1 30 KKEFRO CC(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351657 562058965 /nfs/dbraw/zinc/05/89/65/562058965.db2.gz JRWYVJHQUYCIQI-WJOKGBTCSA-N 1 0 561.513 6.328 1 30 KKEFRO CCCCCCCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([NH2+]C)C(C)(C)c1ccccc1)C(C)(C)C ZINC000038141153 562063153 /nfs/dbraw/zinc/06/31/53/562063153.db2.gz HTYRORBGJHEOIP-GKCXSTCKSA-N 1 0 585.874 6.416 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157298 562068644 /nfs/dbraw/zinc/06/86/44/562068644.db2.gz PRKQDLYCOZUITP-BVRKHOPBSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157319 562068677 /nfs/dbraw/zinc/06/86/77/562068677.db2.gz KJZDYLVVJCYDBH-CDZUIXILSA-N 1 0 545.829 8.146 1 30 KKEFRO CCCCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157361 562068831 /nfs/dbraw/zinc/06/88/31/562068831.db2.gz OMKBLZLUKJRMIL-BHYZAODMSA-N 1 0 552.886 8.922 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1 ZINC000038157393 562068877 /nfs/dbraw/zinc/06/88/77/562068877.db2.gz IPFURQWPOCJMMK-VEEOACQBSA-N 1 0 547.801 6.899 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157396 562068886 /nfs/dbraw/zinc/06/88/86/562068886.db2.gz MXSBWMHUIDVKGM-WEZIJMHWSA-N 1 0 618.880 7.194 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157400 562068897 /nfs/dbraw/zinc/06/88/97/562068897.db2.gz DBAVXLWRIXGFKJ-JHOUSYSJSA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)C1 ZINC000038157388 562068900 /nfs/dbraw/zinc/06/89/00/562068900.db2.gz QLAUIMJZDQKTHG-HEVIKAOCSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COCCCCCC[n+]2ccsc2)CO1 ZINC000038157442 562069013 /nfs/dbraw/zinc/06/90/13/562069013.db2.gz BTGUHHYBFTWBLP-JSOSNVBQSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157415 562069028 /nfs/dbraw/zinc/06/90/28/562069028.db2.gz HJWVAXWJUQTOOJ-IGYGKHONSA-N 1 0 590.826 6.413 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)NCc2cccc[n+]2CC)C1 ZINC000038157433 562069053 /nfs/dbraw/zinc/06/90/53/562069053.db2.gz AURHGHMHMUQEIH-DGPALRBDSA-O 1 0 519.791 7.123 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157499 562069137 /nfs/dbraw/zinc/06/91/37/562069137.db2.gz VJCKXAHVCJLOKM-CQTOTRCISA-N 1 0 559.856 8.536 1 30 KKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCC[n+]2cccc3ccccc32)C1 ZINC000038157480 562069146 /nfs/dbraw/zinc/06/91/46/562069146.db2.gz CQGQYTYLTBSORS-VTIYRKAUSA-N 1 0 510.827 9.201 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[n+]2cccc3ccccc32)C1 ZINC000038157481 562069147 /nfs/dbraw/zinc/06/91/47/562069147.db2.gz CQGQYTYLTBSORS-WEZIJMHWSA-N 1 0 510.827 9.201 1 30 KKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCC[n+]2cccc3ccccc32)C1 ZINC000038157478 562069155 /nfs/dbraw/zinc/06/91/55/562069155.db2.gz CQGQYTYLTBSORS-ZQWAWDFXSA-N 1 0 510.827 9.201 1 30 KKEFRO N#Cc1ccccc1-c1ccc(C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)=C2CC[NH+](CC3CC3)CC2)cc1 ZINC000038157850 562069580 /nfs/dbraw/zinc/06/95/80/562069580.db2.gz HXVGUWPBXFYQMT-UHFFFAOYSA-N 1 0 530.569 7.567 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CCC(=O)Nc3ccc(F)c(F)c3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157883 562069722 /nfs/dbraw/zinc/06/97/22/562069722.db2.gz MEPGHLHRKRNELB-JGCGQSQUSA-N 1 0 549.665 7.918 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(F)c(Cl)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157873 562069742 /nfs/dbraw/zinc/06/97/42/562069742.db2.gz JFMIBDAAZFALFW-UMSFTDKQSA-N 1 0 608.117 7.774 1 30 KKEFRO CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CC[NH+](C2CCCC2)CC1 ZINC000038157913 562069890 /nfs/dbraw/zinc/06/98/90/562069890.db2.gz WBHGNBSQTQEBFM-UHFFFAOYSA-N 1 0 561.557 7.336 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158888 562070249 /nfs/dbraw/zinc/07/02/49/562070249.db2.gz ZUIHIORGWBCJKQ-UHFFFAOYSA-O 1 0 580.856 7.030 1 30 KKEFRO C[NH2+][C@@H](C)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](NC(=O)c1ccccc1)[C@@]4(C)C=O ZINC000042804883 562088925 /nfs/dbraw/zinc/08/89/25/562088925.db2.gz SDNUQXYEIKHCSC-YCRBMUDLSA-N 1 0 546.752 5.639 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[NH2+][C@@H](c1ccccc1)[C@H](c1ccccc1)[C@]21CCC/C(=C\c2ccccc2)C1=O ZINC000042806721 562089820 /nfs/dbraw/zinc/08/98/20/562089820.db2.gz KYDWUOGAEQRZMB-KYMYMVILSA-N 1 0 545.682 8.183 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@H](Cc4cc(O)cc(O)c4)NC(=[NH2+])NC4CCCCC4)CC3)s2)s1 ZINC000085592329 560065823 /nfs/dbraw/zinc/06/58/23/560065823.db2.gz LKKYZIGITQNNQH-BSYJTBJZSA-N 1 0 589.827 7.306 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1ccccc1 ZINC000085630662 560068229 /nfs/dbraw/zinc/06/82/29/560068229.db2.gz VKSGOERHMFZJJK-WUKNDPDISA-N 1 0 528.693 6.656 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2[C@@H](CCCNC(N)=[NH2+])[C@@H](OC)CC[C@H]2CC(C)C)c1 ZINC000085625025 560069448 /nfs/dbraw/zinc/06/94/48/560069448.db2.gz XUXHGYADQHPVAY-IHCCZHLVSA-N 1 0 569.831 6.796 1 30 biogenic,in-vitro KKEFRO COC[C@H](CCCNC(N)=[NH2+])[C@H](CCC(C)C)c1cc(CCC(=O)C=CCCC2CCCC2)cc(OC2CCCC2)c1O ZINC000085625083 560069462 /nfs/dbraw/zinc/06/94/62/560069462.db2.gz LIHYCAFJLUVHKH-YGAZSKNGSA-N 1 0 597.885 7.578 1 30 biogenic,in-vitro KKEFRO C[NH2+]Cc1cc(O)cc2c1C[C@@H]1C[C@@H](CCC(C)C)C[C@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@@]([NH3+])(CCO)[C@@H]3C#CC2 ZINC000085543112 560071133 /nfs/dbraw/zinc/07/11/33/560071133.db2.gz LWMMDQKAFCAFFH-VYLOGJKHSA-N 1 0 536.801 5.336 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@@H]1c2cc3ccccc3cc2C=C[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])[C@H]1CC[NH+]=C(N)N1 ZINC000085510161 560073982 /nfs/dbraw/zinc/07/39/82/560073982.db2.gz TWXVFKMLVLEAGP-FHUAOGLCSA-N 1 0 566.770 6.989 1 30 biogenic,in-vitro KKEFRO CCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000043100038 562645927 /nfs/dbraw/zinc/64/59/27/562645927.db2.gz CAXFOOLGTVUCAK-JOMNFKBKSA-N 1 0 646.265 7.869 1 30 KKEFRO CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043273887 562647304 /nfs/dbraw/zinc/64/73/04/562647304.db2.gz PVYFVRFKELNBRY-DHUJRADRSA-N 1 0 640.781 7.997 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CC[N+](C)(C)C)OC(C)=O ZINC000043379763 562648103 /nfs/dbraw/zinc/64/81/03/562648103.db2.gz LKXVOSMSMWEUPO-NDEPHWFRSA-N 1 0 500.785 6.836 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCC[N+](C)(C)C)OC ZINC000043422616 562648399 /nfs/dbraw/zinc/64/83/99/562648399.db2.gz QLXPKIYGORAVDO-MHZLTWQESA-O 1 0 530.815 6.422 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)NCC[N+](C)(C)C)OC ZINC000043422617 562648403 /nfs/dbraw/zinc/64/84/03/562648403.db2.gz QLXPKIYGORAVDO-HHHXNRCGSA-O 1 0 530.815 6.422 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C2CCCCC2)CC1)c1ccc(F)cc1 ZINC000043532213 562649262 /nfs/dbraw/zinc/64/92/62/562649262.db2.gz FTWMDBKCPHTXPV-MHZLTWQESA-N 1 0 572.609 7.946 1 30 KKEFRO CC(C)(C)C1CC[NH+](C2CCN([C@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043888714 562651123 /nfs/dbraw/zinc/65/11/23/562651123.db2.gz PEWKISDJIUCCEO-MUUNZHRXSA-N 1 0 633.668 7.625 1 30 KKEFRO CC(C)(C)C1CC[NH+](C2CCN([C@@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043888709 562651124 /nfs/dbraw/zinc/65/11/24/562651124.db2.gz PEWKISDJIUCCEO-NDEPHWFRSA-N 1 0 633.668 7.625 1 30 KKEFRO CC(C)C1CC[NH+](C2CCN([C@@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043910930 562651206 /nfs/dbraw/zinc/65/12/06/562651206.db2.gz QLEPFRNUYGSALD-NDEPHWFRSA-N 1 0 619.641 7.235 1 30 KKEFRO CCCCCCCCCCCCCCCCO[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000043947181 562651314 /nfs/dbraw/zinc/65/13/14/562651314.db2.gz ACYYFDHUIMGRCN-VEEOACQBSA-N 1 0 547.801 7.340 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)OCC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000044360761 562655647 /nfs/dbraw/zinc/65/56/47/562655647.db2.gz FUHJOJKBYCWYOV-FWZZJMFBSA-N 1 0 513.760 6.271 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000044360757 562655650 /nfs/dbraw/zinc/65/56/50/562655650.db2.gz FUHJOJKBYCWYOV-TWHDSSIESA-N 1 0 513.760 6.271 1 30 KKEFRO COc1cc2c(cc1NCCC[NH+](C)C)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C)c(Br)c1 ZINC000044416932 562657006 /nfs/dbraw/zinc/65/70/06/562657006.db2.gz YWDRJTQHAAOZMF-UHFFFAOYSA-N 1 0 594.583 6.486 1 30 KKEFRO COc1ccc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc1OC ZINC000045202588 562659153 /nfs/dbraw/zinc/65/91/53/562659153.db2.gz VVOPSBQBOLRBPJ-GXDHUFHOSA-N 1 0 501.671 6.593 1 30 KKEFRO COc1c(C2=CC[N@H+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000045226823 562659340 /nfs/dbraw/zinc/65/93/40/562659340.db2.gz SBJIOPKKAUYSQU-UHFFFAOYSA-N 1 0 519.689 6.412 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(OC)cc3)[NH2+][C@H](c3ccc(OC)cc3)[C@@H]2C)n1 ZINC000045283709 562660079 /nfs/dbraw/zinc/66/00/79/562660079.db2.gz GEYGVQZLVBDNCI-MHSWOWIESA-N 1 0 508.644 5.146 1 30 KKEFRO CCc1ccc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCCO)c1 ZINC000045321758 562661048 /nfs/dbraw/zinc/66/10/48/562661048.db2.gz QEZHGKPEQBZVOR-UHFFFAOYSA-N 1 0 525.693 5.548 1 30 KKEFRO N#Cc1cnc2cc(-c3cnc(C[NH2+]CCN4CCOCC4)s3)ccc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000049604955 562665100 /nfs/dbraw/zinc/66/51/00/562665100.db2.gz LOFHUTAPDUVXDT-UHFFFAOYSA-N 1 0 562.699 6.188 1 30 KKEFRO CO/N=C(/C)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049615244 562666629 /nfs/dbraw/zinc/66/66/29/562666629.db2.gz DMNRRHNNMFCWGH-OXYPTLHLSA-N 1 0 676.736 5.466 1 30 KKEFRO C=C[C@H]1C[N@H+](CCCCCCC)CC[C@H]1C[C@@H](Cc1ccnc2ccc(OC)cc12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F ZINC000049639178 562667674 /nfs/dbraw/zinc/66/76/74/562667674.db2.gz ZMBZLVQBAXNAHS-IUXJBAHRSA-N 1 0 640.787 8.287 1 30 KKEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049639666 562667784 /nfs/dbraw/zinc/66/77/84/562667784.db2.gz BEBBWNXNDVSPEC-UPRFYVTDSA-N 1 0 684.784 5.883 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNS(=O)(=O)c2ccc(Br)cc2)C1 ZINC000049745085 562673650 /nfs/dbraw/zinc/67/36/50/562673650.db2.gz JTWIYPFIIKKSIS-DDCFWYMVSA-N 1 0 645.491 7.367 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1)N1CCCC1 ZINC000049746133 562674295 /nfs/dbraw/zinc/67/42/95/562674295.db2.gz CVWZUCBLYPZRQL-FYYLOGMGSA-N 1 0 592.096 6.121 1 30 KKEFRO CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccccc2)=[NH+]c2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000049757294 562675839 /nfs/dbraw/zinc/67/58/39/562675839.db2.gz OLOBWROGPOMSIZ-GDLZYMKVSA-N 1 0 555.723 6.544 1 30 KKEFRO CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccccc2)=[NH+]c2ccccc2[C@@H]1CC(=O)NCc1ccccc1 ZINC000049757295 562675861 /nfs/dbraw/zinc/67/58/61/562675861.db2.gz OLOBWROGPOMSIZ-LJAQVGFWSA-N 1 0 555.723 6.544 1 30 KKEFRO [NH3+]CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049766677 562677155 /nfs/dbraw/zinc/67/71/55/562677155.db2.gz IYXBBZDPTBHPNS-OAQYLSRUSA-N 1 0 530.440 6.388 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777104 562679628 /nfs/dbraw/zinc/67/96/28/562679628.db2.gz WCSMOXXDYDOEJZ-MFKUBSTISA-N 1 0 574.674 5.805 1 30 KKEFRO C=CC[NH+]1CCC(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 562681306 /nfs/dbraw/zinc/68/13/06/562681306.db2.gz MCNZXXWEAVVBTD-YTTGMZPUSA-N 1 0 693.704 8.333 1 30 KKEFRO CC[NH+]1CCN(CC/C=C/c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000049780387 562681675 /nfs/dbraw/zinc/68/16/75/562681675.db2.gz YSOWEAROBZXTGU-FNORWQNLSA-N 1 0 540.495 6.215 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)C=C(C3CC[NH+](C(C)(C)C)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793701 562685085 /nfs/dbraw/zinc/68/50/85/562685085.db2.gz JUILYWDUKXVHHE-MWTPLJDYSA-N 1 0 626.657 8.145 1 30 KKEFRO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000049878009 562690428 /nfs/dbraw/zinc/69/04/28/562690428.db2.gz HUBSLFYEIIIZQB-NAPBLXKWSA-N 1 0 552.501 8.090 1 30 KKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3c[nH]c4c3cccc4Br)CC1)CC2 ZINC000049918166 562694566 /nfs/dbraw/zinc/69/45/66/562694566.db2.gz SINAYNJJNXGVBC-DHZHZOJOSA-N 1 0 545.525 5.981 1 30 KKEFRO CCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CC[NH+](C)CC2)c1 ZINC000049918254 562694641 /nfs/dbraw/zinc/69/46/41/562694641.db2.gz YZWJBHHLLMYKKH-UHFFFAOYSA-N 1 0 660.723 6.372 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]cnc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053229843 562696626 /nfs/dbraw/zinc/69/66/26/562696626.db2.gz QEMPRORXWCBTHS-UHFFFAOYSA-N 1 0 546.597 5.075 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4ccc(NC(C)=O)nc4)c3)cc2C(F)(F)F)CC1 ZINC000053314053 562697678 /nfs/dbraw/zinc/69/76/78/562697678.db2.gz WNFBBDLOTGPTSS-UHFFFAOYSA-N 1 0 563.624 5.157 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058468440 562697949 /nfs/dbraw/zinc/69/79/49/562697949.db2.gz ZVTQPHNFNJLSHP-NVZMSTPESA-N 1 0 605.928 7.602 1 30 KKEFRO Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3C[N@H+](CC4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N ZINC000058582790 562700004 /nfs/dbraw/zinc/70/00/04/562700004.db2.gz JXKLEENGOVSQKK-PZXMZKPCSA-N 1 0 612.161 6.508 1 30 KKEFRO COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1I ZINC000058582907 562700017 /nfs/dbraw/zinc/70/00/17/562700017.db2.gz FBXWQYBNXOQGOF-AREMUKBSSA-N 1 0 550.481 5.689 1 30 KKEFRO C=C(C[NH2+]CCOC)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583306 562700078 /nfs/dbraw/zinc/70/00/78/562700078.db2.gz KTYWSLRESUOQOE-LOYHVIPDSA-N 1 0 615.718 5.558 1 30 KKEFRO C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058583273 562700091 /nfs/dbraw/zinc/70/00/91/562700091.db2.gz HIGZHNZNMNPJGR-VFUWXHBOSA-N 1 0 501.796 5.559 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c(Br)ccc2c3ccccc3ccc21 ZINC000059816847 562702384 /nfs/dbraw/zinc/70/23/84/562702384.db2.gz RNWUNTCUIMLSTP-LJAQVGFWSA-N 1 0 512.576 9.032 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c3cc(Cl)c(Cl)cc3c(Cl)cc21 ZINC000059796656 562702386 /nfs/dbraw/zinc/70/23/86/562702386.db2.gz OJVBKEXLJDFREF-PMERELPUSA-N 1 0 537.015 10.229 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c3cc(Cl)ccc3c(Cl)cc21 ZINC000059796655 562702402 /nfs/dbraw/zinc/70/24/02/562702402.db2.gz UHJBIFJFHUMJOL-SSEXGKCCSA-N 1 0 502.570 9.576 1 30 KKEFRO COc1ccc(S(=O)(=O)NCCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000064251799 562704616 /nfs/dbraw/zinc/70/46/16/562704616.db2.gz MSXREVCPXNFFBZ-ZSOIEALJSA-N 1 0 596.621 6.613 1 30 KKEFRO CC(C)(C)C(=O)N1CCC(CC[NH+]2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1 ZINC000064549926 562708186 /nfs/dbraw/zinc/70/81/86/562708186.db2.gz JGKJNKQPVNYXFJ-UHFFFAOYSA-N 1 0 641.807 7.014 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000064622110 562708875 /nfs/dbraw/zinc/70/88/75/562708875.db2.gz VISMLFDYDFUNFZ-XFFZJAGNSA-N 1 0 574.549 7.359 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@H]([NH+]2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073962 562709652 /nfs/dbraw/zinc/70/96/52/562709652.db2.gz DEVSGOOMIYSMNC-CUHUQNRHSA-N 1 0 545.543 7.196 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc(NC[C@H](O)C[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104442 562711709 /nfs/dbraw/zinc/71/17/09/562711709.db2.gz FLILCMVWRWFVSR-VWLOTQADSA-N 1 0 535.570 5.289 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccc(O)cc2)=[NH+][C@@H]1c1ccc(Br)cc1 ZINC000066136353 562713079 /nfs/dbraw/zinc/71/30/79/562713079.db2.gz XFIVSABZPXLYQD-AREMUKBSSA-N 1 0 534.454 5.347 1 30 KKEFRO Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1 ZINC000071296103 562717447 /nfs/dbraw/zinc/71/74/47/562717447.db2.gz UXKNHORJFSOCGQ-BETPUDKTSA-N 1 0 591.756 5.896 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071316430 562717940 /nfs/dbraw/zinc/71/79/40/562717940.db2.gz PXFVKSQWHQFTSR-GDJIYFAZSA-N 1 0 605.488 7.320 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2ccccc2C#N)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071330872 562719238 /nfs/dbraw/zinc/71/92/38/562719238.db2.gz KFLZBSIZBHCUHQ-GDJIYFAZSA-N 1 0 605.488 7.320 1 30 KKEFRO Brc1cc(Br)cc(CSc2cccc(NC(NC3CCCCC3)=[NH+]C3CCCCC3)c2)c1 ZINC000071333970 562719566 /nfs/dbraw/zinc/71/95/66/562719566.db2.gz VKHSWUFOPVGGRQ-UHFFFAOYSA-N 1 0 579.446 8.527 1 30 KKEFRO C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000072106146 562720888 /nfs/dbraw/zinc/72/08/88/562720888.db2.gz LDXAHUNJBYMFPB-UHFFFAOYSA-N 1 0 682.953 5.828 1 30 KKEFRO CS(=O)(=O)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072106734 562721096 /nfs/dbraw/zinc/72/10/96/562721096.db2.gz REEHVCPDJGTBRM-DPVRLLIJSA-N 1 0 657.880 8.176 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2cc(I)c(OC)c(I)c2)C(C)C)cc1OC ZINC000072128713 562726243 /nfs/dbraw/zinc/72/62/43/562726243.db2.gz UXUCLBTWSCBUSS-SANMLTNESA-N 1 0 676.377 6.294 1 30 KKEFRO COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1 ZINC000072131720 562726762 /nfs/dbraw/zinc/72/67/62/562726762.db2.gz PRAXUIQVVJSJMP-XDSPJLLDSA-N 1 0 734.765 8.296 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H]([NH2+]Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072147782 562729861 /nfs/dbraw/zinc/72/98/61/562729861.db2.gz QTKOZNOELLHMIX-ARJQTIKYSA-N 1 0 620.609 7.502 1 30 KKEFRO CC(C)(CO)C(=O)N1CCC(CC[NH+]2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1 ZINC000072149372 562730034 /nfs/dbraw/zinc/73/00/34/562730034.db2.gz RCGNFOARYXYXQL-UHFFFAOYSA-N 1 0 657.806 5.986 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCC[NH+]4CCCCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073222512 562736368 /nfs/dbraw/zinc/73/63/68/562736368.db2.gz CMYRRZUJMQCVKC-ZFPBZOFBSA-N 1 0 620.831 6.050 1 30 KKEFRO COc1ccncc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073240618 562736889 /nfs/dbraw/zinc/73/68/89/562736889.db2.gz XSGBGNIHTMRFKW-UHFFFAOYSA-N 1 0 569.665 6.145 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(C#N)cc2)CC1 ZINC000082153697 562740189 /nfs/dbraw/zinc/74/01/89/562740189.db2.gz HHXWJTVWFOGNJU-OAQYLSRUSA-N 1 0 561.517 5.811 1 30 KKEFRO CCn1nc(Cc2cccc(C#N)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084587672 562743554 /nfs/dbraw/zinc/74/35/54/562743554.db2.gz RDTANKKXEPUITL-HQRWHSCBSA-N 1 0 585.768 5.899 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc(OCCC)c(OCCC)cc1CC2 ZINC000084596573 562743732 /nfs/dbraw/zinc/74/37/32/562743732.db2.gz JRYNIUIMYOYQOF-UHFFFAOYSA-N 1 0 520.734 7.848 1 30 KKEFRO O=C(C(=Cc1cccc([N+](=O)[O-])c1)Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)c1ccc(Cl)cc1 ZINC000084652764 562746665 /nfs/dbraw/zinc/74/66/65/562746665.db2.gz ZPMGKNTUKPRQIB-NBERBOIYSA-N 1 0 583.431 8.199 1 30 KKEFRO Fc1ccc(C(CCCCC[NH+]2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccc(F)cc2)cc1 ZINC000084654085 562747175 /nfs/dbraw/zinc/74/71/75/562747175.db2.gz JEVNGJOBFVDKBM-UHFFFAOYSA-N 1 0 584.595 8.513 1 30 KKEFRO CCCCCCC[C@@H](O)c1cccc(C[NH+]2CCC(COc3cccc(/C(=N\OC)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084758253 562752572 /nfs/dbraw/zinc/75/25/72/562752572.db2.gz VAMSAIRJSAEDPG-TYKHBALMSA-N 1 0 577.209 8.424 1 30 KKEFRO CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C ZINC000095539890 562755347 /nfs/dbraw/zinc/75/53/47/562755347.db2.gz FQADXQVPRRQICA-GOSISDBHSA-N 1 0 776.589 9.468 1 30 KKEFRO COc1ccc(-c2ccccc2C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(N[C@H](CC[NH+](C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000095540681 562755909 /nfs/dbraw/zinc/75/59/09/562755909.db2.gz MZFYCZAOGZJWFS-PGUFJCEWSA-N 1 0 809.027 7.811 1 30 KKEFRO CSc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544824 562757917 /nfs/dbraw/zinc/75/79/17/562757917.db2.gz QSDXQZWJLWBNKS-PMERELPUSA-N 1 0 748.997 6.857 1 30 KKEFRO CC(C)[C@@H]1C[N@H+](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 562759759 /nfs/dbraw/zinc/75/97/59/562759759.db2.gz GIKGILWDETZVHR-YSJGZBICSA-N 1 0 812.981 8.178 1 30 KKEFRO CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+](C(C)C)C(C)C)[C@@H](C=C4C(=O)c5c(O)c6c(cc5O[C@]431)OC(C)(C)C=C6)C2=O ZINC000095589088 562774842 /nfs/dbraw/zinc/77/48/42/562774842.db2.gz PCXGBHQVOBDBOY-VGVYAZIRSA-N 1 0 547.692 5.506 1 30 KKEFRO O=C(Cn1c[n+]([C@@H](c2cc3ccccc3o2)c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000095590778 562775334 /nfs/dbraw/zinc/77/53/34/562775334.db2.gz XFFQLGGFGZJULD-SSEXGKCCSA-N 1 0 522.422 6.958 1 30 KKEFRO 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 562776043 /nfs/dbraw/zinc/77/60/43/562776043.db2.gz APPMUNLLBSTIHM-HOJSOAMMSA-N 1 0 577.762 6.319 1 30 KKEFRO C#CC[N@@H+](C)[C@H](C)Cc1ccc(OCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)cc1 ZINC000095592836 562776052 /nfs/dbraw/zinc/77/60/52/562776052.db2.gz NABJRKRPLBDFTB-HSZRJFAPSA-N 1 0 504.118 6.924 1 30 KKEFRO CN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095593196 562776138 /nfs/dbraw/zinc/77/61/38/562776138.db2.gz XDHDZGUKYKDTIV-UHFFFAOYSA-N 1 0 713.710 5.242 1 30 KKEFRO COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCCC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606812 562782429 /nfs/dbraw/zinc/78/24/29/562782429.db2.gz HCRVHCSWPNGASC-UUWRZZSWSA-N 1 0 790.021 7.533 1 30 KKEFRO CN(C/C(=N\OC(F)F)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095607603 562782899 /nfs/dbraw/zinc/78/28/99/562782899.db2.gz FELFRZJBPKZKAO-NRLRZRKLSA-N 1 0 678.435 7.618 1 30 KKEFRO CCOC(=O)C1CCN(C(=O)CN2CC[NH+](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 562786270 /nfs/dbraw/zinc/78/62/70/562786270.db2.gz ARGUIKFIPCGABR-YBFIFXMCSA-N 1 0 783.638 7.143 1 30 KKEFRO CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272754 562794192 /nfs/dbraw/zinc/79/41/92/562794192.db2.gz JJRIHZXJNJJRQU-RVPFXGPFSA-N 1 0 607.581 7.775 1 30 KKEFRO CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272748 562794201 /nfs/dbraw/zinc/79/42/01/562794201.db2.gz JQCZWOCCKGVJGU-PQVMPVIMSA-N 1 0 628.685 6.284 1 30 KKEFRO CN1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@@H](c1ccccc1F)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272751 562794232 /nfs/dbraw/zinc/79/42/32/562794232.db2.gz HNLWREQNJLQCMQ-RVPFXGPFSA-N 1 0 574.671 6.746 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302143 562796316 /nfs/dbraw/zinc/79/63/16/562796316.db2.gz SGDQZHZDGVFNDM-PSXMRANNSA-N 1 0 831.505 9.006 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1[C@H](c1ccccc1)c1ccc2oc3ccccc3c2c1 ZINC000096915822 562801096 /nfs/dbraw/zinc/80/10/96/562801096.db2.gz IDKUVPBQXXDHPY-PGUFJCEWSA-N 1 0 507.613 7.657 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+]([C@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 ZINC000096915840 562801107 /nfs/dbraw/zinc/80/11/07/562801107.db2.gz HHEIRRGFEALBKS-PGUFJCEWSA-N 1 0 523.612 7.357 1 30 KKEFRO O=C(Cn1c[n+]([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccccc21)c1ccc(Br)cc1 ZINC000096915841 562801110 /nfs/dbraw/zinc/80/11/10/562801110.db2.gz GJHCOKWXRITEQQ-UMSFTDKQSA-N 1 0 572.482 8.111 1 30 KKEFRO CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)c3ccc(CN4CC[NH+](C)CC4)cc3)cc2)cc1 ZINC000096928302 562802861 /nfs/dbraw/zinc/80/28/61/562802861.db2.gz SQJMEIRFCPTONA-UHFFFAOYSA-N 1 0 544.659 5.566 1 30 KKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931384 562803268 /nfs/dbraw/zinc/80/32/68/562803268.db2.gz VVOFUDZBUVHMAQ-UIOOFZCWSA-N 1 0 523.427 6.187 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3ccccn3)cc2)CC1 ZINC000100057635 562806481 /nfs/dbraw/zinc/80/64/81/562806481.db2.gz INSHWQJRTYJGTH-UHFFFAOYSA-N 1 0 597.789 5.695 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000100675838 562807222 /nfs/dbraw/zinc/80/72/22/562807222.db2.gz YSKPCZPIVNDLHY-MGBGTMOVSA-N 1 0 523.205 9.612 1 30 KKEFRO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC(C)C)CC1 ZINC000101193550 562809862 /nfs/dbraw/zinc/80/98/62/562809862.db2.gz ZGJVAXUVAGKDTA-JBWQAJIJSA-N 1 0 554.808 6.915 1 30 KKEFRO O=C1C=C(NCCCCCCCCCC[P+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc21 ZINC000102974603 562813832 /nfs/dbraw/zinc/81/38/32/562813832.db2.gz MHMUWIJBKIGRNU-UHFFFAOYSA-O 1 0 616.806 10.278 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000103228683 562817993 /nfs/dbraw/zinc/81/79/93/562817993.db2.gz MFEYQWIMJUBGDR-KEIPNQJHSA-N 1 0 562.667 6.005 1 30 KKEFRO CC[NH+](CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)c(C)c1 ZINC000103228671 562818025 /nfs/dbraw/zinc/81/80/25/562818025.db2.gz TZHSPIZFGQCCHE-KEIPNQJHSA-N 1 0 564.683 6.251 1 30 KKEFRO CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1)=C\CN1CCOCC1 ZINC000103241751 562819626 /nfs/dbraw/zinc/81/96/26/562819626.db2.gz MACCQUMXBBWOAC-KHCQQFKBSA-N 1 0 566.764 5.376 1 30 KKEFRO C[N@H+](CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000103245790 562819830 /nfs/dbraw/zinc/81/98/30/562819830.db2.gz FAGPUVVORNQRKF-QPQHGXMVSA-N 1 0 505.637 7.301 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248551 562820060 /nfs/dbraw/zinc/82/00/60/562820060.db2.gz NJHSCOWKTJHWBT-ZZIIXHQDSA-N 1 0 590.764 8.612 1 30 KKEFRO COc1cc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc(OC)c1OC ZINC000103248542 562820072 /nfs/dbraw/zinc/82/00/72/562820072.db2.gz LEYSKBUXJHEJRR-LHLOQNFPSA-N 1 0 622.762 7.849 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248552 562820086 /nfs/dbraw/zinc/82/00/86/562820086.db2.gz ADKCNMZUCJXVBJ-XLVZBRSZSA-N 1 0 604.791 9.003 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2cc(Br)ccc2c2ccc(Br)cc2c1OC ZINC000105353964 562825192 /nfs/dbraw/zinc/82/51/92/562825192.db2.gz OHSURIUBOFLCFB-GDLZYMKVSA-N 1 0 621.498 9.803 1 30 KKEFRO Cc1ccccc1NC(=[NH2+])N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921793 562831022 /nfs/dbraw/zinc/83/10/22/562831022.db2.gz SZBLGDZLRKZIKN-PCNLPPHASA-N 1 0 517.846 9.132 1 30 KKEFRO Cc1ccccc1NC(=[NH2+])N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921795 562831023 /nfs/dbraw/zinc/83/10/23/562831023.db2.gz SZBLGDZLRKZIKN-CHGOVQAXSA-N 1 0 517.846 9.132 1 30 KKEFRO 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 562834913 /nfs/dbraw/zinc/83/49/13/562834913.db2.gz YURQYVLOLVWXOA-CTOUCQIYSA-N 1 0 614.590 6.530 1 30 KKEFRO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)C[N@H+](C)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150161363 562842899 /nfs/dbraw/zinc/84/28/99/562842899.db2.gz DQAMWQYTZJIFDW-UHFFFAOYSA-N 1 0 511.645 5.613 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614217 562848768 /nfs/dbraw/zinc/84/87/68/562848768.db2.gz WOHMJNKGVJONJX-BPIWETCFSA-N 1 0 720.904 7.281 1 30 KKEFRO CN(CC[N@H+](C)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000169295751 562852418 /nfs/dbraw/zinc/85/24/18/562852418.db2.gz QJRHZIXUAZTIGD-FGZHOGPDSA-N 1 0 702.540 7.489 1 30 KKEFRO C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000169304107 562853279 /nfs/dbraw/zinc/85/32/79/562853279.db2.gz NSQOFVFFQAWIFP-TZOSQHJISA-N 1 0 536.293 5.198 1 30 KKEFRO C=CCc1cc(C)c(O)c(C)c1CCCC[NH+](CCCCc1c(C)c(O)c(C)cc1CC=C)Cc1ccccc1 ZINC000169327718 562858142 /nfs/dbraw/zinc/85/81/42/562858142.db2.gz VAQAEGBJVAGPNV-UHFFFAOYSA-N 1 0 539.804 8.636 1 30 KKEFRO CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(C4CCCCC4)nc4ccccc34)cc2)C1=O ZINC000169329933 562858616 /nfs/dbraw/zinc/85/86/16/562858616.db2.gz SSSWULJHUZDXQI-QLWXXVCSSA-N 1 0 544.696 5.168 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2ccsc21 ZINC000169336881 562859879 /nfs/dbraw/zinc/85/98/79/562859879.db2.gz NSOGDXJUJAVNIS-HHHXNRCGSA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)CCC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338967 562860341 /nfs/dbraw/zinc/86/03/41/562860341.db2.gz KFSLZBUUTJLFAK-YTTGMZPUSA-N 1 0 597.728 11.087 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339381 562860377 /nfs/dbraw/zinc/86/03/77/562860377.db2.gz QOPRVWWKYGHNSK-SSEXGKCCSA-N 1 0 591.472 9.794 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc21 ZINC000169339410 562860379 /nfs/dbraw/zinc/86/03/79/562860379.db2.gz XQZZVSXSEDQONJ-NDEPHWFRSA-N 1 0 591.472 9.794 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)CC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339621 562860398 /nfs/dbraw/zinc/86/03/98/562860398.db2.gz URMLPFGLDTZNNA-HKBQPEDESA-N 1 0 583.701 10.697 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)ccc21 ZINC000169339580 562860420 /nfs/dbraw/zinc/86/04/20/562860420.db2.gz QYWBUHPBVZHPQV-PMERELPUSA-N 1 0 536.122 9.941 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704471 562868981 /nfs/dbraw/zinc/86/89/81/562868981.db2.gz JHAHTKTUDGDSSI-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@H]1c1ccccc1C(F)(F)F ZINC000169704498 562868999 /nfs/dbraw/zinc/86/89/99/562868999.db2.gz TXCQNPUZVBTRRO-VWLOTQADSA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704490 562869003 /nfs/dbraw/zinc/86/90/03/562869003.db2.gz OWSKKXXMLNUZHQ-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)C3C(=NO)C2[C@H](c2ccc(OC)cc2)[NH2+][C@@H]3c2ccc(OC)cc2)cc1 ZINC000195320828 562871672 /nfs/dbraw/zinc/87/16/72/562871672.db2.gz MWWRGAJROBEGGV-LLSWJAHXSA-N 1 0 579.697 6.255 1 30 KKEFRO N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CC[NH2+]CC3)cc(C(F)(F)F)c2)c(F)c1F ZINC000201224922 562873484 /nfs/dbraw/zinc/87/34/84/562873484.db2.gz UIHAXJYWFWQPHO-UHFFFAOYSA-N 1 0 522.464 6.638 1 30 KKEFRO N#C[C@H]1C[C@H]([N@H+](CC2CC2)C2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221833109 562879299 /nfs/dbraw/zinc/87/92/99/562879299.db2.gz SPHHBGXKDZMAIZ-OAOOKAIFSA-N 1 0 500.569 5.242 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000253638674 562882501 /nfs/dbraw/zinc/88/25/01/562882501.db2.gz SDIARYHLHLQDHS-SGLBNIPSSA-N 1 0 698.576 8.035 1 30 KKEFRO CCn1c(C=c2sc(=CC=C3N(C)c4ccccc4C3(C)C)c(=O)n2CC)[o+]c2c1ccc1ccccc21 ZINC000377805964 562895979 /nfs/dbraw/zinc/89/59/79/562895979.db2.gz NMOFAFPIBYRNGL-IFZASMGCSA-N 1 0 522.694 6.170 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=[NH2+])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000377817459 562896088 /nfs/dbraw/zinc/89/60/88/562896088.db2.gz SMVFXUCNDVZNJJ-SMWHJKHDSA-N 1 0 525.774 7.380 1 30 KKEFRO 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)N5CC[NH2+]CC5)CC[C@@]34C)[C@@H]2C1 ZINC000473117390 562899159 /nfs/dbraw/zinc/89/91/59/562899159.db2.gz ZFCLLTFVAYDKKW-QDEIUGLVSA-N 1 0 652.917 6.264 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc21 ZINC000473119879 562899329 /nfs/dbraw/zinc/89/93/29/562899329.db2.gz NCIBLXKYFQIEMZ-WYDHRNNASA-N 1 0 656.952 6.695 1 30 KKEFRO C[NH+](C)CCCOc1ccc2oc(=O)c(-c3ccc(OC4=CC(=O)c5cc6ccccc6cc5C4=O)cc3)cc2c1 ZINC000473127554 562899878 /nfs/dbraw/zinc/89/98/78/562899878.db2.gz WWHOILWOYJATDP-UHFFFAOYSA-N 1 0 545.591 6.286 1 30 KKEFRO CC(C)CC[C@]1(Cc2ccccc2)NC=C([C@@]2(Cc3ccccc3)N=CC([C@]3(CCC[NH3+])NC=C([C@@]4(CC(C)C)NC=C(Cc5ccccc5)C4=O)C3=O)C2=O)C1=O ZINC000653737395 562909727 /nfs/dbraw/zinc/90/97/27/562909727.db2.gz OJAXFIGABSTFEW-XDFNOTDQSA-N 1 0 780.026 6.116 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653761013 562911341 /nfs/dbraw/zinc/91/13/41/562911341.db2.gz XFRQLBAQWSWTGY-XXJPWZBZSA-N 1 0 589.743 6.554 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653761025 562911353 /nfs/dbraw/zinc/91/13/53/562911353.db2.gz ZJSXWYUGPQRHQW-XXJPWZBZSA-N 1 0 589.743 6.554 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790470 562912615 /nfs/dbraw/zinc/91/26/15/562912615.db2.gz IYFNMYVSTJNCEG-ACHIHNKUSA-N 1 0 584.538 5.266 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791920 562912716 /nfs/dbraw/zinc/91/27/16/562912716.db2.gz LVASNZNBASBDIK-RGULYWFUSA-N 1 0 591.735 6.501 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791921 562912717 /nfs/dbraw/zinc/91/27/17/562912717.db2.gz LVASNZNBASBDIK-YDAXCOIMSA-N 1 0 591.735 6.501 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(Cc4ccccc4)[C@@H]13)cn2CC(=O)c1ccccc1 ZINC000653792849 562912729 /nfs/dbraw/zinc/91/27/29/562912729.db2.gz BMBWCLXWMGWVOT-AARKOHAPSA-N 1 0 569.729 5.965 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653793914 562912846 /nfs/dbraw/zinc/91/28/46/562912846.db2.gz KTLXVLOWASWEKM-XDSPJLLDSA-N 1 0 634.598 6.419 1 30 KKEFRO CC(C)C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653848728 562915348 /nfs/dbraw/zinc/91/53/48/562915348.db2.gz MTKWHZDXCMJIAN-VVFBEHOQSA-N 1 0 621.742 5.673 1 30 KKEFRO C[C@@]12CC[C@H](COCCO)[C@@]34CC[C@@H](CO)[C@@]([NH3+])([C@H]13)[C@@H]1C#CCc3cc(O)ccc3C[C@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2 ZINC000085542945 565140124 /nfs/dbraw/zinc/14/01/24/565140124.db2.gz BOSUHNJTFOPAOG-CRENRZIESA-N 1 0 603.844 5.140 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@H]1[C@@H](NC(N)=[NH2+])CC[C@H](COC)[C@H]2CC[C@H](C)CC#C[C@@H]1CCCO ZINC000085624924 565157858 /nfs/dbraw/zinc/15/78/58/565157858.db2.gz BOZCJLJHBJBEIV-OQFIXIDFSA-N 1 0 673.939 6.533 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])C[C@]1(CO)C=C3CC[C@H](C)C[C@@H]3[C@@H]2[C@H]1COC)CO ZINC000085624881 565157925 /nfs/dbraw/zinc/15/79/25/565157925.db2.gz AHHKEVYOCFZABC-FUROPRNGSA-N 1 0 675.911 5.423 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1C(=O)C[C@@H](c2cc(OC)c(O)cc2CO)[C@H](Cc2ccccc2)C#C[C@@H]2C[NH2+][C@H]3CCCC[C@@]3(c3ccc(O)c(O)c3)[C@@H]2[C@H]1O ZINC000085626066 565159479 /nfs/dbraw/zinc/15/94/79/565159479.db2.gz LCKZCOGVWGJOKB-IKAQQAADSA-N 1 0 695.897 6.497 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2cnc(N)c(Cc3cc(C)cc(C)c3)c2)CCCC1 ZINC000085630558 565162806 /nfs/dbraw/zinc/16/28/06/565162806.db2.gz LZTUXOHRBPRKLZ-WBKPCLEFSA-N 1 0 639.881 7.694 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630554 565163032 /nfs/dbraw/zinc/16/30/32/565163032.db2.gz HDRRFGVRXFNQRT-NFPSEPLVSA-N 1 0 601.788 5.844 1 30 biogenic,in-vitro KKEFRO CCc1cc2c(nc1N)C#CCc1cc(O)c(OC)cc1[C@H]1Oc3c(ccc4c3[C@]3(CC[C@H](C3)C2)Cc2cc(O)cc(OC)c2-4)[C@@H]1COC(C)=O ZINC000150343256 565201142 /nfs/dbraw/zinc/20/11/42/565201142.db2.gz LHYCOTMDCNZLKD-CAFPPBAVSA-N 1 0 686.805 6.846 1 30 biogenic,in-vitro KKEFRO COc1cc(CC[N@+](C)(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000253992321 717169549 /nfs/dbraw/zinc/16/95/49/717169549.db2.gz WQKAIODBSLFLBT-VWMWMKPNSA-N 1 0 591.837 7.052 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccccc21 ZINC000253975214 717169593 /nfs/dbraw/zinc/16/95/93/717169593.db2.gz MERAXBYJOYQTOA-NUIQKGDGSA-N 1 0 617.898 9.708 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35C[C@@H](CCCO)[C@@H](C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592292 291899063 /nfs/dbraw/zinc/89/90/63/291899063.db2.gz LFTJTJXZTRJQEI-WBJWNVAGSA-N 1 0 727.009 6.841 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H]4[C@H]5C(=c6ccccc6=C[C@H]35)CC[C@H](c3cccc(O)c3)[C@@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592325 291899068 /nfs/dbraw/zinc/89/90/68/291899068.db2.gz ZNVTVEWHSFCFRX-UOADZTGMSA-N 1 0 631.867 6.330 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35CC[C@@](CCCCC)(C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592307 291899070 /nfs/dbraw/zinc/89/90/70/291899070.db2.gz KKJBXWHRYBURMI-QABQVXKNSA-N 1 0 739.064 8.793 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H]4C[C@]35C[C@@H](CC#Cc3c(cc(O)c6c3N[C@@H]([C@H](C)O)C=C6)C[C@H]4NC(=[NH2+])NC)C3(CCCC3)C5)s2)s1 ZINC000085592273 291898685 /nfs/dbraw/zinc/89/86/85/291898685.db2.gz SKVYNZRKECILBO-VFNPAIAFSA-N 1 0 747.043 8.408 1 30 biogenic,in-vitro KKEFRO CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)[NH+](C)C)CC[C@@]3(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085530993 291906837 /nfs/dbraw/zinc/90/68/37/291906837.db2.gz WECXFEYIUJGNQW-HLVVKIHSSA-N 1 0 774.908 5.568 1 30 biogenic,in-vitro KKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#C[C@@H]1C=C[C@H](c2ccc(O)cc21)[C@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000103574094 291915091 /nfs/dbraw/zinc/91/50/91/291915091.db2.gz LVFFTYVYAXMGPJ-XYSACJDLSA-N 1 0 501.711 5.777 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cc(C2(C=CCC(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(O[C@]2(C[NH2+]C)CC[C@H](CCC(=O)[O-])C2)c1O ZINC000085597001 291953512 /nfs/dbraw/zinc/95/35/12/291953512.db2.gz VIUMUGXORQCVRN-LTUNJTCTSA-N 1 0 650.817 5.634 1 30 biogenic,in-vitro KKEFRO CNC1=Nc2cc(cc3c2OC#CC[C@H]2C[C@](C[NH2+]C)(C[C@@H]2C[C@H](O)OC)O3)CCC=CC(=O)[C@@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CC=C=N1 ZINC000150347422 291955437 /nfs/dbraw/zinc/95/54/37/291955437.db2.gz KXQGIQHTCLDLHM-GATMIEEXSA-N 1 0 724.899 5.301 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@@H]([C@H](CCO)CCc1ccccc1)C#C[C@]1(CC[C@H](CC[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631160 291977102 /nfs/dbraw/zinc/97/71/02/291977102.db2.gz MWZBNCFQTXYLAL-WNILFUCXSA-N 1 0 655.876 5.909 1 30 biogenic,in-vitro KKEFRO C[C@@H](Oc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O ZINC000003937902 561688785 /nfs/dbraw/zinc/68/87/85/561688785.db2.gz PPOQZHHNRPBYRF-RUZDIDTESA-N 1 0 578.757 5.746 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000002007751 561680520 /nfs/dbraw/zinc/68/05/20/561680520.db2.gz XJLAHAKPPWTBRW-NDEPHWFRSA-N 1 0 533.535 6.628 1 30 KKEFRO COc1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OCC[NH+]6CCCC6)ccc5[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC ZINC000006003270 561700926 /nfs/dbraw/zinc/70/09/26/561700926.db2.gz JUBUTZARPJLCEI-GXFRTEOMSA-N 1 0 545.720 6.306 1 30 KKEFRO C=CCc1cc(I)cc(C[NH2+]CCCNc2cc(=O)c3ccccc3[nH]2)c1OCC ZINC000013487792 561715349 /nfs/dbraw/zinc/71/53/49/561715349.db2.gz YRLPKKMANLIVEK-UHFFFAOYSA-N 1 0 517.411 5.264 1 30 KKEFRO C[N@H+](CCCCCCCOc1ccc2c(c1)O/C(=C\c1cccc3ccccc13)C2=O)Cc1cccc(O)c1 ZINC000013646421 561722558 /nfs/dbraw/zinc/72/25/58/561722558.db2.gz VNNYYOOOBVNSEE-NVMPUMLXSA-N 1 0 521.657 7.623 1 30 KKEFRO Cc1c(CC[NH+]2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)/C=C\c3ccccc3)cc3c2n1CCC3 ZINC000013740431 561726052 /nfs/dbraw/zinc/72/60/52/561726052.db2.gz BMLOOALXKYLMRW-ZHACJKMWSA-N 1 0 504.678 5.860 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@@](=O)c2ccccc21 ZINC000013802011 561730640 /nfs/dbraw/zinc/73/06/40/561730640.db2.gz LAVGUXVQFRRLRA-WJVKJDHCSA-N 1 0 505.083 5.535 1 30 KKEFRO CN1c2ccccc2[C@](C#N)(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C1=O ZINC000013802019 561730677 /nfs/dbraw/zinc/73/06/77/561730677.db2.gz CBUFKJIVRCPPNA-LJAQVGFWSA-N 1 0 500.042 5.503 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCCCC[n+]2cccc3ccccc32)O1 ZINC000014089834 561736320 /nfs/dbraw/zinc/73/63/20/561736320.db2.gz SLYVAOXOXMLXLZ-VHFKIGOXSA-N 1 0 554.880 9.707 1 30 KKEFRO CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C ZINC000014116024 561736795 /nfs/dbraw/zinc/73/67/95/561736795.db2.gz MIIHCUFGIHMMNR-JOCHJYFZSA-N 1 0 632.669 8.487 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000014191794 561737535 /nfs/dbraw/zinc/73/75/35/561737535.db2.gz RJRDIIPUSBRZHK-MGBGTMOVSA-N 1 0 573.568 7.192 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000014191796 561737618 /nfs/dbraw/zinc/73/76/18/561737618.db2.gz MAJDKJZESLYDHP-XIFFEERXSA-N 1 0 573.568 7.334 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000014243413 561738297 /nfs/dbraw/zinc/73/82/97/561738297.db2.gz JQNJISVFDHHNKO-UHFFFAOYSA-O 1 0 608.910 7.810 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243694 561738379 /nfs/dbraw/zinc/73/83/79/561738379.db2.gz MDVVWKXULLPMCI-CZNDPXEESA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243621 561738409 /nfs/dbraw/zinc/73/84/09/561738409.db2.gz UWHSIAYBLOPFRW-JSOSNVBQSA-N 1 0 563.800 6.719 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCC(O)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000014944647 561742539 /nfs/dbraw/zinc/74/25/39/561742539.db2.gz ZTNMLIDOCZAAEX-UHFFFAOYSA-N 1 0 531.440 5.400 1 30 KKEFRO C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C#N)c4)c3C2=O)cc1 ZINC000014950565 561745692 /nfs/dbraw/zinc/74/56/92/561745692.db2.gz IFRCSPDVZWWAFL-UHFFFAOYSA-N 1 0 515.539 5.694 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000017577452 561756634 /nfs/dbraw/zinc/75/66/34/561756634.db2.gz UHKGDMSGACBLBS-FGTIVYAPSA-N 1 0 542.726 8.914 3 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(Cl)nc2)cc1 ZINC000017577493 561756740 /nfs/dbraw/zinc/75/67/40/561756740.db2.gz UKEVTMRHQKMCHA-BFHZZPLDSA-N 1 0 570.058 8.314 3 30 KKEFRO CC[NH+]1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000023357806 561761782 /nfs/dbraw/zinc/76/17/82/561761782.db2.gz BIEFBSIFAKMKOT-UHFFFAOYSA-N 1 0 544.483 5.580 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026251619 561774224 /nfs/dbraw/zinc/77/42/24/561774224.db2.gz CXFWIZDXIZCABO-NSVMSHEGSA-N 1 0 642.455 7.025 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259560 561775307 /nfs/dbraw/zinc/77/53/07/561775307.db2.gz KSKVAYCSTHFCER-QPDOQJEZSA-N 1 0 727.561 6.730 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263630 561775921 /nfs/dbraw/zinc/77/59/21/561775921.db2.gz IHQOGGCMRWUGRD-PSXMRANNSA-N 1 0 602.841 8.330 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026264028 561775937 /nfs/dbraw/zinc/77/59/37/561775937.db2.gz JMPPRCIZOKGGHN-KDXMTYKHSA-N 1 0 636.858 8.730 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[NH+]2Cc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273474 561777591 /nfs/dbraw/zinc/77/75/91/561777591.db2.gz WSYQXCUIGUQRGH-YTTGMZPUSA-N 1 0 546.733 7.117 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388042 561784962 /nfs/dbraw/zinc/78/49/62/561784962.db2.gz AIAQAZVHKNKTDU-WCPRHLJJSA-N 1 0 727.574 6.182 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390555 561785648 /nfs/dbraw/zinc/78/56/48/561785648.db2.gz MSMBJZMONMUMMG-PPLUJJJLSA-N 1 0 727.574 6.325 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390559 561785684 /nfs/dbraw/zinc/78/56/84/561785684.db2.gz MSMBJZMONMUMMG-MHYJNGTISA-N 1 0 727.574 6.325 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CC[NH2+]CC1)c1ccc(Cl)c(Cl)c1 ZINC000026397047 561787296 /nfs/dbraw/zinc/78/72/96/561787296.db2.gz SVJLECBANPOFKI-OYEAOAGTSA-N 1 0 586.404 6.629 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(Cc3ccoc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026404388 561789588 /nfs/dbraw/zinc/78/95/88/561789588.db2.gz BEMWOCKAHZVMIH-YCTXJJCUSA-N 1 0 723.529 7.934 1 30 KKEFRO CC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000026579263 561804269 /nfs/dbraw/zinc/80/42/69/561804269.db2.gz FOGMNVRCPAJQDZ-DHUJRADRSA-N 1 0 591.752 5.828 1 30 KKEFRO CN(C[C@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000026665983 561811313 /nfs/dbraw/zinc/81/13/13/561811313.db2.gz SJHZTGDJTIZMSK-HYJOKRICSA-N 1 0 632.657 7.881 1 30 KKEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@](C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840858 561825735 /nfs/dbraw/zinc/82/57/35/561825735.db2.gz DAVRJXPJVSQXKU-JGBHCADMSA-N 1 0 682.265 6.921 1 30 KKEFRO COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@H]3CCCCCCCCC[C@]23OC)cc(OC)c1 ZINC000026957798 561829356 /nfs/dbraw/zinc/82/93/56/561829356.db2.gz FHOXRZJXJBGHFO-PTURDLAYSA-N 1 0 538.729 5.625 1 30 KKEFRO Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)C[NH2+]CCc2ccnc(C#N)c2)c1 ZINC000027072766 561833747 /nfs/dbraw/zinc/83/37/47/561833747.db2.gz WUHMQUJTRUENHR-IGBPDSSZSA-N 1 0 587.812 7.333 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083458 561835696 /nfs/dbraw/zinc/83/56/96/561835696.db2.gz QLGNAOOIOKVGLZ-UPCGNWLVSA-N 1 0 532.943 7.375 1 30 KKEFRO CC[NH+](CC)CCCCCCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084209 561835894 /nfs/dbraw/zinc/83/58/94/561835894.db2.gz ORTNCGHUWCNYSF-KTNKZSNCSA-N 1 0 560.104 8.012 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027085727 561836335 /nfs/dbraw/zinc/83/63/35/561836335.db2.gz HSYRGALWEJNIRW-FQTXXFOBSA-N 1 0 532.050 7.230 1 30 KKEFRO CCCC[NH2+][C@H](CC)C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086796 561836441 /nfs/dbraw/zinc/83/64/41/561836441.db2.gz VDTAXQXKCJJTLG-HBOOJQJESA-N 1 0 534.022 6.598 1 30 KKEFRO CCCC[NH2+]CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094816 561837873 /nfs/dbraw/zinc/83/78/73/561837873.db2.gz ZSSLLJOWAOKLSG-NIUAFPNCSA-N 1 0 520.888 6.498 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@](C)(C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109337 561841002 /nfs/dbraw/zinc/84/10/02/561841002.db2.gz CZYNCIXDZFOXDH-JADSYQMUSA-N 1 0 633.811 6.784 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@H+](C)CCc3cccnc3)n2c1=O ZINC000027322766 561852996 /nfs/dbraw/zinc/85/29/96/561852996.db2.gz LDMUORPNCGWILW-UHFFFAOYSA-N 1 0 653.730 6.247 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1cnn2CC=C ZINC000027332118 561855233 /nfs/dbraw/zinc/85/52/33/561855233.db2.gz CZJRRJCNKAXFMM-GDLZYMKVSA-N 1 0 549.723 5.108 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1cnn2CC=C ZINC000027332114 561855327 /nfs/dbraw/zinc/85/53/27/561855327.db2.gz CZJRRJCNKAXFMM-LJAQVGFWSA-N 1 0 549.723 5.108 1 30 KKEFRO CC(C)[NH+](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 561858946 /nfs/dbraw/zinc/85/89/46/561858946.db2.gz UENVXBNURKGZEE-KHWNGSORSA-N 1 0 631.637 7.278 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1ccc(F)c(Cl)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027440071 561860590 /nfs/dbraw/zinc/86/05/90/561860590.db2.gz FIDTULBNYFDGOP-RUZDIDTESA-N 1 0 594.015 6.867 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@H](c1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1 ZINC000027518246 561862077 /nfs/dbraw/zinc/86/20/77/561862077.db2.gz KBPNMQPYRYNDHB-RUZDIDTESA-N 1 0 594.015 6.867 1 30 KKEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CC1 ZINC000027518694 561862503 /nfs/dbraw/zinc/86/25/03/561862503.db2.gz KHXJCLMSOWKPMR-KRUMMXJUSA-N 1 0 547.925 5.442 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OC(C)(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000027520601 561863700 /nfs/dbraw/zinc/86/37/00/561863700.db2.gz RYDCEMWPUOVZIA-MDVFONAFSA-N 1 0 568.600 6.992 1 30 KKEFRO Cc1ncnc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OC(C)C)c3ccc(Br)cc3)CC2)CC1 ZINC000027522616 561864675 /nfs/dbraw/zinc/86/46/75/561864675.db2.gz YVUXSGDWYIMNBA-FSRJSHLRSA-N 1 0 556.549 5.392 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 ZINC000027766823 561884588 /nfs/dbraw/zinc/88/45/88/561884588.db2.gz AJWURRMFQLSLOO-BGABXYSRSA-N 1 0 598.369 5.537 1 30 KKEFRO Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Cn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000027845995 561885551 /nfs/dbraw/zinc/88/55/51/561885551.db2.gz RMMLCFVAXREZOP-UHFFFAOYSA-N 1 0 500.245 6.434 1 30 KKEFRO CN(C/C(=N\OCC(N)=O)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027891506 561889833 /nfs/dbraw/zinc/88/98/33/561889833.db2.gz HIAJKTDCGCVKRZ-XSRIESPESA-N 1 0 685.480 5.881 1 30 KKEFRO CC(C)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027899712 561890781 /nfs/dbraw/zinc/89/07/81/561890781.db2.gz OEHDSZYBGKDXLD-MEDLVQIGSA-N 1 0 719.594 9.734 1 30 KKEFRO OCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027979514 561891435 /nfs/dbraw/zinc/89/14/35/561891435.db2.gz IZLWIMJQGROQDC-ZZICDDFFSA-N 1 0 707.539 8.070 1 30 KKEFRO N#Cc1ccc(C(=O)N2CO[C@](CC[NH+]3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000028001504 561894863 /nfs/dbraw/zinc/89/48/63/561894863.db2.gz VVARQJSZMYNVMS-HKBQPEDESA-N 1 0 577.512 5.100 1 30 KKEFRO C[NH+]1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028112637 561903272 /nfs/dbraw/zinc/90/32/72/561903272.db2.gz MHGUTVKHXBYUDR-UHFFFAOYSA-N 1 0 526.990 6.683 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028119574 561904387 /nfs/dbraw/zinc/90/43/87/561904387.db2.gz YJFISNXQNZZQFP-DHZHZOJOSA-N 1 0 544.659 6.308 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028120404 561904412 /nfs/dbraw/zinc/90/44/12/561904412.db2.gz DXPKZKIRPDLRJZ-RMKNXTFCSA-N 1 0 581.076 6.409 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028122849 561904649 /nfs/dbraw/zinc/90/46/49/561904649.db2.gz GLSOBAXGEXVXAA-DHZHZOJOSA-N 1 0 570.093 6.580 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028123759 561904661 /nfs/dbraw/zinc/90/46/61/561904661.db2.gz MZVYVYXQVKSACU-AATRIKPKSA-N 1 0 592.046 6.816 1 30 KKEFRO C[NH+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028254343 561911323 /nfs/dbraw/zinc/91/13/23/561911323.db2.gz NNGXVLBXHLQZKK-UHFFFAOYSA-N 1 0 514.339 5.371 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OCc1ccccc1 ZINC000028256434 561911543 /nfs/dbraw/zinc/91/15/43/561911543.db2.gz NZAGHVSPRZXYRY-UHFFFAOYSA-N 1 0 632.518 8.025 1 30 KKEFRO CC[NH+](CC)Cc1cccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)c1 ZINC000028256592 561911589 /nfs/dbraw/zinc/91/15/89/561911589.db2.gz XOQSKMYHEAMZMY-UHFFFAOYSA-N 1 0 526.394 6.446 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028256918 561911610 /nfs/dbraw/zinc/91/16/10/561911610.db2.gz ROLOYYDTIWYDTM-UHFFFAOYSA-N 1 0 514.339 5.419 1 30 KKEFRO C[NH+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1O ZINC000028257855 561911772 /nfs/dbraw/zinc/91/17/72/561911772.db2.gz OBEGDMIPNVRIKS-UHFFFAOYSA-N 1 0 513.446 5.083 1 30 KKEFRO C[NH+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1O ZINC000028259021 561911910 /nfs/dbraw/zinc/91/19/10/561911910.db2.gz PSCSIDIUVGHRCN-UHFFFAOYSA-N 1 0 549.557 5.296 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1OC ZINC000028257995 561911933 /nfs/dbraw/zinc/91/19/33/561911933.db2.gz WDASJWYIEJEERY-UHFFFAOYSA-N 1 0 527.473 5.434 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1OC ZINC000028260040 561912058 /nfs/dbraw/zinc/91/20/58/561912058.db2.gz LEAPQYYFMLGZLQ-UHFFFAOYSA-N 1 0 551.573 6.208 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)NCc2ccc(C(F)(F)F)nc2)CC1 ZINC000028385860 561921054 /nfs/dbraw/zinc/92/10/54/561921054.db2.gz BZZIQPCXCNKABW-UHFFFAOYSA-N 1 0 627.737 5.392 1 30 KKEFRO CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C[NH+]1CCCC1 ZINC000028529692 561934278 /nfs/dbraw/zinc/93/42/78/561934278.db2.gz AKGIRNJXSHNYDR-UHFFFAOYSA-N 1 0 549.502 6.330 1 30 KKEFRO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[NH+]3CCCC3)cc2)c1 ZINC000028529820 561934467 /nfs/dbraw/zinc/93/44/67/561934467.db2.gz CXTHVJCJERWMRE-UHFFFAOYSA-N 1 0 549.502 6.028 1 30 KKEFRO O=C1N[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1C1CC[NH2+]CC1 ZINC000028570628 561938870 /nfs/dbraw/zinc/93/88/70/561938870.db2.gz PCROSQUDZNGXBN-JOCHJYFZSA-N 1 0 519.461 5.053 1 30 KKEFRO C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1 ZINC000028642714 561943845 /nfs/dbraw/zinc/94/38/45/561943845.db2.gz ZHWGNOZUBOOZNG-WZGDJCGDSA-N 1 0 535.471 6.126 1 30 KKEFRO CC(C)(C)[NH2+]Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000028643130 561944034 /nfs/dbraw/zinc/94/40/34/561944034.db2.gz WWESSKDHVYOOLA-KAYWLYCHSA-N 1 0 614.690 5.515 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CCC[C@@H]2CO)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649861 561945637 /nfs/dbraw/zinc/94/56/37/561945637.db2.gz ZITAAGHESDRMMV-BBFADADBSA-N 1 0 511.041 5.152 1 30 KKEFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 ZINC000028655633 561946668 /nfs/dbraw/zinc/94/66/68/561946668.db2.gz ACGVFMBQNSCSQI-SANMLTNESA-N 1 0 541.652 5.128 1 30 KKEFRO COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CC[NH+](Cc4ccc(-c5ccccc5C#N)cc4)CC3)C2=O)c1 ZINC000028704518 561948656 /nfs/dbraw/zinc/94/86/56/561948656.db2.gz XQBWIARVXWWNTC-UHFFFAOYSA-N 1 0 574.656 6.377 1 30 KKEFRO Cc1cccc(N2C(=O)N(c3ccccc3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704566 561948731 /nfs/dbraw/zinc/94/87/31/561948731.db2.gz QOVCDFOWXVVCGQ-UHFFFAOYSA-N 1 0 526.640 6.542 1 30 KKEFRO Cc1ccc(C[NH+]2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1 ZINC000028874515 561975240 /nfs/dbraw/zinc/97/52/40/561975240.db2.gz RZVYRHSWGGMFAN-UHFFFAOYSA-N 1 0 538.736 6.119 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C1CC1 ZINC000029040101 561990436 /nfs/dbraw/zinc/99/04/36/561990436.db2.gz QWTVAFDNGVIQDB-DEOSSOPVSA-N 1 0 530.528 6.775 1 30 KKEFRO CO/N=C(\COCc1ccc2ccccc2c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226316 562008271 /nfs/dbraw/zinc/00/82/71/562008271.db2.gz XJQSIYRTJHHDPN-ZELWNRAXSA-N 1 0 591.579 7.823 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227278 562008450 /nfs/dbraw/zinc/00/84/50/562008450.db2.gz RMPKGCQPPWICCB-GNBZPKGJSA-N 1 0 637.435 7.532 1 30 KKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H]([NH2+]Cc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228677 562008874 /nfs/dbraw/zinc/00/88/74/562008874.db2.gz QTTAKKFGDIMRIK-CEYGFPBPSA-N 1 0 563.790 7.387 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029230206 562009137 /nfs/dbraw/zinc/00/91/37/562009137.db2.gz BQVBUTSGRMTRRM-BVZFTRBUSA-N 1 0 704.539 8.263 1 30 KKEFRO CO/N=C(\C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029231652 562009301 /nfs/dbraw/zinc/00/93/01/562009301.db2.gz ZPOATHRARWHMKP-LQVUNKSKSA-N 1 0 704.539 8.149 1 30 KKEFRO C[N@@H+](CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCCc1ccccc1 ZINC000029334795 562014181 /nfs/dbraw/zinc/01/41/81/562014181.db2.gz DZYAZCNJUMXAKS-UHFFFAOYSA-N 1 0 559.866 7.692 1 30 KKEFRO C[N@@H+](CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1)CCCc1ccccc1 ZINC000029344335 562016011 /nfs/dbraw/zinc/01/60/11/562016011.db2.gz QZVLHDOTWLFXEP-JGCGQSQUSA-N 1 0 580.284 7.955 1 30 KKEFRO [NH2+]=C(NCCCc1ccccc1)NCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1 ZINC000029347133 562016454 /nfs/dbraw/zinc/01/64/54/562016454.db2.gz MDVBCKOUBZFSMR-BHVANESWSA-N 1 0 631.821 5.379 1 30 KKEFRO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000029470167 562025435 /nfs/dbraw/zinc/02/54/35/562025435.db2.gz MFBRLBRAUDQILR-MJPNWULPSA-N 1 0 536.642 6.126 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(F)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000034110904 562038261 /nfs/dbraw/zinc/03/82/61/562038261.db2.gz ARHDCINBJDYVNK-UHFFFAOYSA-N 1 0 526.631 5.701 1 30 KKEFRO CCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000034801590 562041213 /nfs/dbraw/zinc/04/12/13/562041213.db2.gz QGNFYGRRQURMKJ-LJAQVGFWSA-N 1 0 577.751 5.701 1 30 KKEFRO CC(=O)Nc1cccc(C2CC[NH+](CCCNc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)c1 ZINC000035975060 562045975 /nfs/dbraw/zinc/04/59/75/562045975.db2.gz AJAYHXDWVNTBJG-UHFFFAOYSA-N 1 0 506.654 5.596 1 30 KKEFRO CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000036221254 562051458 /nfs/dbraw/zinc/05/14/58/562051458.db2.gz PBMMLHKLSNPEHF-ZLFJBEIYSA-N 1 0 555.719 5.273 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)NC(=NC)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284602 562053170 /nfs/dbraw/zinc/05/31/70/562053170.db2.gz OGFKSCGIJWDKGF-LJQANCHMSA-N 1 0 549.529 5.198 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl ZINC000036284659 562053380 /nfs/dbraw/zinc/05/33/80/562053380.db2.gz GDKSAZLODYQUIN-KRWDZBQOSA-N 1 0 539.921 5.582 1 30 KKEFRO CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=[NH2+])Nc1ccccc1 ZINC000036331407 562056423 /nfs/dbraw/zinc/05/64/23/562056423.db2.gz RZXKSGGKCGNWEZ-UHFFFAOYSA-N 1 0 553.820 9.325 1 30 KKEFRO CN(C[C@H](c1ccc(F)c(F)c1F)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036323857 562055374 /nfs/dbraw/zinc/05/53/74/562055374.db2.gz CZRKPNIVWXQJEF-XMMPIXPASA-N 1 0 609.577 6.834 1 30 KKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000036351509 562058523 /nfs/dbraw/zinc/05/85/23/562058523.db2.gz QXIJKQBZACKAMG-OROMBRFGSA-N 1 0 543.609 5.308 1 30 KKEFRO CC[NH+]1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351696 562059008 /nfs/dbraw/zinc/05/90/08/562059008.db2.gz WGWXPLYSSPRLBQ-UHFFFAOYSA-N 1 0 533.503 6.340 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](CC3CC3)CC2)c1 ZINC000036351813 562059341 /nfs/dbraw/zinc/05/93/41/562059341.db2.gz CEIHUCQKHLGCPK-UHFFFAOYSA-N 1 0 559.541 6.730 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(C[NH+](C)C)ccn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858219 562061818 /nfs/dbraw/zinc/06/18/18/562061818.db2.gz VZCDAZGPTQWPQE-UHFFFAOYSA-N 1 0 532.431 6.030 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccc(O)cc2)=[NH+][C@H]1c1ccc(Br)cc1 ZINC000038142242 562063505 /nfs/dbraw/zinc/06/35/05/562063505.db2.gz XFIVSABZPXLYQD-SANMLTNESA-N 1 0 534.454 5.347 1 30 KKEFRO CCCCCCCCS(=O)(=O)N(C)C[C@@H](CC[NH+]1CCC2(C[S@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000038150239 562066306 /nfs/dbraw/zinc/06/63/06/562066306.db2.gz NDGZCXONAFXCEW-FMARWTIOSA-N 1 0 627.744 7.244 1 30 KKEFRO CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4ccccc4)cc3)cc2)n1 ZINC000038152980 562067583 /nfs/dbraw/zinc/06/75/83/562067583.db2.gz GQJNHLVQRZFRES-XIFFEERXSA-N 1 0 605.870 7.303 1 30 KKEFRO CCCCCCCCc1csc(CCc2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4ccccc4)cc3)cc2)n1 ZINC000038152982 562067591 /nfs/dbraw/zinc/06/75/91/562067591.db2.gz DBFJLILKGHGCCW-UMSFTDKQSA-N 1 0 619.897 7.498 1 30 KKEFRO CCCCCCCCNC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)CC1 ZINC000038155215 562067967 /nfs/dbraw/zinc/06/79/67/562067967.db2.gz GMHPVSLVHCCFRS-LJAQVGFWSA-N 1 0 529.169 6.152 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)NCC[N+](C)(C)C)OC(C)=O ZINC000038157189 562068496 /nfs/dbraw/zinc/06/84/96/562068496.db2.gz LCCJLNZORUKNCP-MUUNZHRXSA-O 1 0 515.800 6.629 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157296 562068605 /nfs/dbraw/zinc/06/86/05/562068605.db2.gz IATPUXJNXPEIBC-JSOSNVBQSA-N 1 0 590.826 6.556 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157313 562068668 /nfs/dbraw/zinc/06/86/68/562068668.db2.gz YCMUQJBDFXBYEM-CQTOTRCISA-N 1 0 620.852 6.530 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157334 562068682 /nfs/dbraw/zinc/06/86/82/562068682.db2.gz VTQHHPDGEJPTHQ-VEEOACQBSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)NCc2cc[n+](CC)cc2)C1 ZINC000038157351 562068794 /nfs/dbraw/zinc/06/87/94/562068794.db2.gz YWZDHYNEDRAUOS-ROJLCIKYSA-O 1 0 547.845 7.903 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)CCCCC[n+]2ccsc2)CO1 ZINC000038157373 562068796 /nfs/dbraw/zinc/06/87/96/562068796.db2.gz NVYLTIQWEFPKBU-ROJLCIKYSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)NCCc2cccc[n+]2CC)C1 ZINC000038157367 562068803 /nfs/dbraw/zinc/06/88/03/562068803.db2.gz WSNXKOMRLAJUES-BVRKHOPBSA-O 1 0 533.818 7.166 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157355 562068808 /nfs/dbraw/zinc/06/88/08/562068808.db2.gz PZLMQARCVABTNH-XDFJSJKPSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157374 562068834 /nfs/dbraw/zinc/06/88/34/562068834.db2.gz LQWQBYSDJXOSGG-JHOUSYSJSA-N 1 0 618.880 7.336 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)C1 ZINC000038157387 562068885 /nfs/dbraw/zinc/06/88/85/562068885.db2.gz QLAUIMJZDQKTHG-KKLWWLSJSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157376 562068891 /nfs/dbraw/zinc/06/88/91/562068891.db2.gz LQWQBYSDJXOSGG-LQJZCPKCSA-N 1 0 618.880 7.336 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157397 562068903 /nfs/dbraw/zinc/06/89/03/562068903.db2.gz MXSBWMHUIDVKGM-VTIYRKAUSA-N 1 0 618.880 7.194 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(CCc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157450 562069026 /nfs/dbraw/zinc/06/90/26/562069026.db2.gz ZOEZHFSSMOIXBF-CQTOTRCISA-N 1 0 575.855 7.425 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157500 562069141 /nfs/dbraw/zinc/06/91/41/562069141.db2.gz VJCKXAHVCJLOKM-VTIYRKAUSA-N 1 0 559.856 8.536 1 30 KKEFRO FC(F)(F)c1ccc(CNc2cc3[nH+]c(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1 ZINC000038157652 562069474 /nfs/dbraw/zinc/06/94/74/562069474.db2.gz YXRZIOJHLXKSAB-UHFFFAOYSA-N 1 0 588.478 6.953 1 30 KKEFRO N#Cc1cncc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157857 562069613 /nfs/dbraw/zinc/06/96/13/562069613.db2.gz IJJCMSQNNRCBFX-UHFFFAOYSA-N 1 0 531.557 6.962 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157918 562069845 /nfs/dbraw/zinc/06/98/45/562069845.db2.gz CMJMDFJQANEZRN-UHFFFAOYSA-N 1 0 581.082 7.359 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158892 562070210 /nfs/dbraw/zinc/07/02/10/562070210.db2.gz FGAJODODPABRHC-UHFFFAOYSA-O 1 0 606.869 7.483 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158886 562070229 /nfs/dbraw/zinc/07/02/29/562070229.db2.gz QJBGNBWOCOJKIR-UHFFFAOYSA-N 1 0 563.844 7.774 1 30 KKEFRO CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)ccc1C ZINC000038159116 562070304 /nfs/dbraw/zinc/07/03/04/562070304.db2.gz HEWPQZMTIRBKMH-UHFFFAOYSA-N 1 0 563.872 9.334 1 30 KKEFRO CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC2CCCCC2)c(O)c(OC)c1 ZINC000085597101 560063083 /nfs/dbraw/zinc/06/30/83/560063083.db2.gz CVCJWQKXTZWADK-HRNYAPDYSA-N 1 0 565.755 6.881 1 30 biogenic,in-vitro KKEFRO C[C@H](Cc1ccccc1)[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085632063 560067625 /nfs/dbraw/zinc/06/76/25/560067625.db2.gz QHOAWMIHOGOVJS-KYVFHZRVSA-N 1 0 570.774 6.114 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3[NH2+]C13CCCCC3)C(=O)CC2 ZINC000085631244 560067908 /nfs/dbraw/zinc/06/79/08/560067908.db2.gz GBTYWASEMFJZJG-QRYNESCXSA-N 1 0 593.805 5.363 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])Cc1cccc(C#N)c1 ZINC000085510292 560073991 /nfs/dbraw/zinc/07/39/91/560073991.db2.gz XYOVPVPEOVLNAP-ALHOQJNJSA-N 1 0 505.687 5.127 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](C[C@@H]1C=Cc2cc3ccccc3cc2[C@H]1CCCCCCCCCCO)NC1=[NH+]CC=C1 ZINC000085510150 560074032 /nfs/dbraw/zinc/07/40/32/560074032.db2.gz UWVYAURKYGFQNG-SQWZDNRWSA-N 1 0 584.785 6.339 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043101041 562645907 /nfs/dbraw/zinc/64/59/07/562645907.db2.gz UQUGTJRIPXJMFZ-VTEORPDTSA-N 1 0 580.854 6.922 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH+]2CCCC2)cc1 ZINC000043132870 562646339 /nfs/dbraw/zinc/64/63/39/562646339.db2.gz IKVDAZUYVVSZPS-UHFFFAOYSA-N 1 0 527.043 6.896 1 30 KKEFRO O[C@H](C[NH2+]C[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F ZINC000043196019 562646732 /nfs/dbraw/zinc/64/67/32/562646732.db2.gz WPWXSAZBPXWZGR-FYYLOGMGSA-N 1 0 568.892 6.152 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1ccc(Oc2c(OC)cc(N[C@H](C)CCC[NH3+])c3nccc(C)c32)cc1 ZINC000043259900 562647221 /nfs/dbraw/zinc/64/72/21/562647221.db2.gz ONAPDAKEIIUPOS-WJOKGBTCSA-N 1 0 605.908 10.744 1 30 KKEFRO CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000043335124 562647879 /nfs/dbraw/zinc/64/78/79/562647879.db2.gz ONSGXSUKZUOIDZ-UHFFFAOYSA-N 1 0 503.668 7.175 1 30 KKEFRO CO/N=C1\C[C@]2(C)CC[C@@H]3C4=C[C@@H]5O[C@]6(CC(C)(C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@]3(C)[C@@]2(C)C[C@H]1[NH3+] ZINC000043380049 562648159 /nfs/dbraw/zinc/64/81/59/562648159.db2.gz CNONUDYPVLYBEP-IDYDANOJSA-N 1 0 500.724 5.044 1 30 KKEFRO CC1CC[NH+](C2CCN([C@@H](CNC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(F)cc(F)c3)CC2)CC1 ZINC000043382071 562648182 /nfs/dbraw/zinc/64/81/82/562648182.db2.gz YFNCNIXIJDBQQG-SANMLTNESA-N 1 0 591.587 6.599 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@H](O)COC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043860596 562651025 /nfs/dbraw/zinc/65/10/25/562651025.db2.gz UHNXDCFIRUWHMZ-FVRLLRBRSA-N 1 0 557.813 5.831 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043860592 562651036 /nfs/dbraw/zinc/65/10/36/562651036.db2.gz UHNXDCFIRUWHMZ-IIEOXXIKSA-N 1 0 557.813 5.831 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2Cc2ccccc2)C(C)=O)cc1 ZINC000043920153 562651257 /nfs/dbraw/zinc/65/12/57/562651257.db2.gz MZVMFWGUHGINRY-UHFFFAOYSA-N 1 0 557.799 8.291 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[N@H+]1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044281711 562653188 /nfs/dbraw/zinc/65/31/88/562653188.db2.gz ZHLUVZLBVXFTAL-LKDLBOPUSA-N 1 0 578.539 8.623 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1 ZINC000044351977 562654946 /nfs/dbraw/zinc/65/49/46/562654946.db2.gz UWADRORTXGMUIP-FYYLOGMGSA-N 1 0 592.096 6.121 1 30 KKEFRO CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC ZINC000044360768 562655641 /nfs/dbraw/zinc/65/56/41/562655641.db2.gz FUHJOJKBYCWYOV-XBECTBFPSA-N 1 0 513.760 6.271 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+](CCO)C(C)(C)C)c(OC)cc32)cc1Cl ZINC000044361602 562655749 /nfs/dbraw/zinc/65/57/49/562655749.db2.gz BUMQSVFAPVTCJE-UHFFFAOYSA-N 1 0 637.250 7.358 1 30 KKEFRO CCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3[nH]cc(-c4cccnc4)[nH+]3)c2)cc1 ZINC000044387577 562656138 /nfs/dbraw/zinc/65/61/38/562656138.db2.gz WUHDFSDEMJXQKB-UHFFFAOYSA-N 1 0 509.698 8.459 1 30 KKEFRO N#Cc1cccc(/C=C/C(=O)NC2CCC(CC[N@@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)c1 ZINC000045195385 562658896 /nfs/dbraw/zinc/65/88/96/562658896.db2.gz ICZJXRSPMOWTKB-IZZDOVSWSA-N 1 0 505.666 5.194 1 30 KKEFRO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cc4ccc(Br)cc4[nH]3)CC1)C2 ZINC000045229219 562659590 /nfs/dbraw/zinc/65/95/90/562659590.db2.gz OENXZBDOLAIKKG-UHFFFAOYSA-N 1 0 505.460 5.539 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339191 562661549 /nfs/dbraw/zinc/66/15/49/562661549.db2.gz MXMABCVCSRDSMR-NHCUHLMSSA-N 1 0 503.462 6.075 1 30 KKEFRO CCCCCCCC[N@@H+]1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1 ZINC000048307386 562663090 /nfs/dbraw/zinc/66/30/90/562663090.db2.gz FIBUCPFFURDPTL-UHFFFAOYSA-N 1 0 500.687 6.992 1 30 KKEFRO N#CCN(CCCC[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1 ZINC000049033252 562663432 /nfs/dbraw/zinc/66/34/32/562663432.db2.gz KBDYJFNXFJPZLV-UHFFFAOYSA-N 1 0 532.635 5.614 1 30 KKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)C1 ZINC000049605024 562665241 /nfs/dbraw/zinc/66/52/41/562665241.db2.gz FLAIAAOSWATEKX-NRFANRHFSA-N 1 0 534.582 6.650 1 30 KKEFRO CO/N=C(/C)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049615241 562666638 /nfs/dbraw/zinc/66/66/38/562666638.db2.gz DMNRRHNNMFCWGH-CIDDSRATSA-N 1 0 676.736 5.466 1 30 KKEFRO C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1 ZINC000049615904 562666716 /nfs/dbraw/zinc/66/67/16/562666716.db2.gz QEBHUOACLHWAEG-IVSHIFORSA-N 1 0 664.794 5.654 1 30 KKEFRO CCOc1cc(CC)ccc1C1CCN(CC[NH+]2CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049626446 562667146 /nfs/dbraw/zinc/66/71/46/562667146.db2.gz SDBABRMFWQPOCW-UHFFFAOYSA-N 1 0 578.801 6.508 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4cc(Br)c5c(c4O)CCCC5)CC3)cc2)cc1 ZINC000049626983 562667458 /nfs/dbraw/zinc/66/74/58/562667458.db2.gz WBKLREMGMLJEND-UHFFFAOYSA-N 1 0 586.574 6.962 1 30 KKEFRO CC(C)(Oc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O ZINC000049639135 562667656 /nfs/dbraw/zinc/66/76/56/562667656.db2.gz XFQHAWDQZOLFMP-UHFFFAOYSA-N 1 0 592.784 6.136 1 30 KKEFRO CO/N=C(/C)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000049669727 562668124 /nfs/dbraw/zinc/66/81/24/562668124.db2.gz WAGGNBKFZGGVPT-PDKDETCUSA-N 1 0 658.746 5.327 1 30 KKEFRO C=C(C)Cn1cc(C2CC[NH+](CCCCNC(=O)c3sc(-c4ccc(Cl)cc4Cl)nc3CO)CC2)c2ccccc21 ZINC000049710420 562671706 /nfs/dbraw/zinc/67/17/06/562671706.db2.gz WWLUGXPXYULWNL-UHFFFAOYSA-N 1 0 611.639 7.530 1 30 KKEFRO C=CCc1cc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCC(N)=O)c2c1CCCC2 ZINC000049745078 562673668 /nfs/dbraw/zinc/67/36/68/562673668.db2.gz DSNFATNYGKVXFK-UHFFFAOYSA-N 1 0 604.795 6.086 1 30 KKEFRO CCNC(=O)N[C@@H]1C[NH2+][C@@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1 ZINC000049745259 562673778 /nfs/dbraw/zinc/67/37/78/562673778.db2.gz POJJWWCWCDSESE-FPOVZHCZSA-N 1 0 565.074 5.208 1 30 KKEFRO C=CCCC[NH2+]C[C@H](NCCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1 ZINC000049745371 562673838 /nfs/dbraw/zinc/67/38/38/562673838.db2.gz OKCSRASCLIHSMK-QHCPKHFHSA-N 1 0 562.350 5.742 1 30 KKEFRO COc1ccc(S(=O)(=O)NCCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000049746114 562674255 /nfs/dbraw/zinc/67/42/55/562674255.db2.gz MSXREVCPXNFFBZ-RIYZIHGNSA-N 1 0 596.621 6.613 1 30 KKEFRO CN(C[C@H](c1cccc(C(F)(F)F)c1F)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049748399 562674733 /nfs/dbraw/zinc/67/47/33/562674733.db2.gz LGRZXLNZPQHKJH-RUZDIDTESA-N 1 0 641.594 7.575 1 30 KKEFRO CCCC[C@@H]1CN(CC2CCOCC2)C(=O)OC12CC[NH+](C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2 ZINC000049771246 562678047 /nfs/dbraw/zinc/67/80/47/562678047.db2.gz OPRMDVBOKTXNJA-HHHXNRCGSA-N 1 0 579.786 5.085 1 30 KKEFRO CCCCCCN1c2ccccc2SC1C=c1c(=O)c(=Cc2sc3ccccc3[n+]2CCCCCC)c1=O ZINC000049774881 562678821 /nfs/dbraw/zinc/67/88/21/562678821.db2.gz MSDYAVOGSQXZAK-UHFFFAOYSA-O 1 0 545.794 8.581 1 30 KKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)C1 ZINC000049777906 562680623 /nfs/dbraw/zinc/68/06/23/562680623.db2.gz FSGGMXVFJBGWIB-OAQYLSRUSA-N 1 0 534.582 6.650 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCOC[C@H]2C(F)(F)F)C1 ZINC000049878765 562690771 /nfs/dbraw/zinc/69/07/71/562690771.db2.gz WMVMUQCYXDEMDE-XCJLJZCSSA-N 1 0 548.490 6.092 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[NH2+][C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O ZINC000049881847 562691228 /nfs/dbraw/zinc/69/12/28/562691228.db2.gz SRLAZVAJADSVCJ-SAOSFIDQSA-N 1 0 581.662 8.461 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc21 ZINC000049898248 562692360 /nfs/dbraw/zinc/69/23/60/562692360.db2.gz VCQZHCCGMACPBQ-ROJLCIKYSA-N 1 0 651.804 6.232 1 30 KKEFRO N#Cc1cccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)[C@@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000049917750 562693851 /nfs/dbraw/zinc/69/38/51/562693851.db2.gz FYBMVFLFURRRMP-BJKOFHAPSA-N 1 0 542.511 5.541 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)ncc1Br ZINC000053293470 562697159 /nfs/dbraw/zinc/69/71/59/562697159.db2.gz QLLSKLPCLTYSAW-UHFFFAOYSA-N 1 0 517.431 5.468 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000053295473 562697328 /nfs/dbraw/zinc/69/73/28/562697328.db2.gz BPUFQNUDSHDPKZ-UHFFFAOYSA-N 1 0 531.582 5.371 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000058581250 562699769 /nfs/dbraw/zinc/69/97/69/562699769.db2.gz KMKNVVWXGHKBQH-UHFFFAOYSA-N 1 0 560.755 8.474 1 30 KKEFRO CCC(CC)[N@H+]1C[C@@H](c2ccc(F)cc2F)[C@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)C1 ZINC000058591722 562700493 /nfs/dbraw/zinc/70/04/93/562700493.db2.gz ZXZJSVKKBYHDOA-MWSYKCOMSA-N 1 0 584.151 7.270 1 30 KKEFRO Cc1cc(Cl)c(OCCOc2ccc(C[C@H](C[NH3+])C(=O)N(Cc3cc(CCCC#N)cc4cccnc43)C3CC3)cc2)c(Cl)c1 ZINC000058592509 562700574 /nfs/dbraw/zinc/70/05/74/562700574.db2.gz PGUSSCCHVPJXBJ-MUUNZHRXSA-N 1 0 645.631 7.463 1 30 KKEFRO Cc1cccc(NC(=O)Nc2ccc(-c3csc4c3c(N)ncc4C#CCCCCCCCC[NH3+])cc2)c1 ZINC000063539804 562704468 /nfs/dbraw/zinc/70/44/68/562704468.db2.gz VSVWQTDDGQSGHP-UHFFFAOYSA-N 1 0 525.722 7.539 1 30 KKEFRO O=C(C=Cc1ccccc1C(F)(F)F)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064479700 562705885 /nfs/dbraw/zinc/70/58/85/562705885.db2.gz IZVREHCPLNHMRH-KAMYIIQDSA-N 1 0 509.616 7.595 1 30 KKEFRO CC[NH+](CC)CCOc1nc2cc(NC(=O)N(C)Cc3ccc(F)cc3)ccc2nc1C#Cc1ccc(N(C)C)cc1 ZINC000064514040 562706523 /nfs/dbraw/zinc/70/65/23/562706523.db2.gz FFNJTMQLJFHTOY-UHFFFAOYSA-N 1 0 568.697 5.619 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)C=Cc3ccccc3C(F)(F)F)CC2)ccc2c1CCCC2 ZINC000064564973 562708617 /nfs/dbraw/zinc/70/86/17/562708617.db2.gz IIVOLSIABSRVBE-SQFISAMPSA-N 1 0 514.632 7.222 1 30 KKEFRO CCCCCCC[N@@H+]1CC=C[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000064652196 562708935 /nfs/dbraw/zinc/70/89/35/562708935.db2.gz QYOUFMBYHMPDAR-CZNDPXEESA-N 1 0 528.712 7.358 3 30 KKEFRO C[NH2+][C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1 ZINC000066065929 562709207 /nfs/dbraw/zinc/70/92/07/562709207.db2.gz QXLDKHMFTCJJTH-PZJWPPBQSA-N 1 0 505.478 6.149 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCC[NH2+]Cc1ccccc1 ZINC000066066136 562709276 /nfs/dbraw/zinc/70/92/76/562709276.db2.gz RAFDIVJEOBJAIO-UHFFFAOYSA-N 1 0 501.005 6.432 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+]2CCCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066074008 562709655 /nfs/dbraw/zinc/70/96/55/562709655.db2.gz XACOBIOIYOTECX-LADGPHEKSA-N 1 0 545.543 7.025 1 30 KKEFRO FC(F)(F)c1ccc(C(F)(F)F)c(CN[C@@H]2CCCC[C@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074809 562709913 /nfs/dbraw/zinc/70/99/13/562709913.db2.gz ZUGYVWUZHPCOAF-WOJBJXKFSA-N 1 0 566.430 7.952 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc(C[C@@H](O)C[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104434 562711723 /nfs/dbraw/zinc/71/17/23/562711723.db2.gz PLRZDAARMASYET-RUZDIDTESA-N 1 0 520.555 5.419 1 30 KKEFRO COc1ccc(C(=O)/C=C/c2ccc(O)c(C[NH+]3CCN(c4ccnc5cc(Cl)ccc54)CC3)c2)c(OC)c1 ZINC000071316138 562717875 /nfs/dbraw/zinc/71/78/75/562717875.db2.gz OVOHORZSLVQNDN-ONNFQVAWSA-N 1 0 544.051 5.829 1 30 KKEFRO CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)=N\O ZINC000071317596 562718248 /nfs/dbraw/zinc/71/82/48/562718248.db2.gz OVHRAKAWLQRSHS-IWFGRPCPSA-N 1 0 500.643 5.223 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@H](Oc2ccccc2C#N)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071330868 562719227 /nfs/dbraw/zinc/71/92/27/562719227.db2.gz KFLZBSIZBHCUHQ-WHLCRQNOSA-N 1 0 605.488 7.320 1 30 KKEFRO O=C1c2ccccc2[C@]2(O)N3C[C@]4(C(=O)/C(=C/c5cccc6ccccc56)C3)[C@@H](c3cccc5ccccc53)[C@@H]3CCC[N@@H+]3[C@@]124 ZINC000072174801 562731133 /nfs/dbraw/zinc/73/11/33/562731133.db2.gz MWBGOWFRPRXURP-QTDMJQBRSA-N 1 0 588.707 6.303 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(N4CC[NH2+]CC4)cc2C3)cc1 ZINC000072314980 562733046 /nfs/dbraw/zinc/73/30/46/562733046.db2.gz LEXOCJKTBRIGNK-UHFFFAOYSA-N 1 0 552.638 5.436 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073162884 562734176 /nfs/dbraw/zinc/73/41/76/562734176.db2.gz ISEQNYHFMBKSNB-HOXVFRLBSA-N 1 0 525.730 6.781 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000073197320 562735322 /nfs/dbraw/zinc/73/53/22/562735322.db2.gz PFIYLUUFBZQAIC-FQEVSTJZSA-N 1 0 620.503 6.838 1 30 KKEFRO COc1ncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CC[NH2+]CC3)cc2)cn1 ZINC000073220585 562736256 /nfs/dbraw/zinc/73/62/56/562736256.db2.gz LGKZZXGYBQAUNW-UHFFFAOYSA-N 1 0 570.653 5.540 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cn1 ZINC000073224160 562736592 /nfs/dbraw/zinc/73/65/92/562736592.db2.gz MAVLBZSYPTWIKY-UHFFFAOYSA-N 1 0 540.627 5.532 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCc3ccccc3)c2c[n+]2c1-c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1CC2 ZINC000084587237 562743516 /nfs/dbraw/zinc/74/35/16/562743516.db2.gz HUHAFFHHCUGIJM-UHFFFAOYSA-N 1 0 692.920 10.999 1 30 KKEFRO CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000084595488 562743600 /nfs/dbraw/zinc/74/36/00/562743600.db2.gz VWCSGFVUTGZUSN-HWCFGDHISA-N 1 0 615.794 5.907 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OCc3ccccc3)c2c[n+]2c1-c1cc(O)c(OCc3ccccc3)cc1CC2 ZINC000084596809 562743803 /nfs/dbraw/zinc/74/38/03/562743803.db2.gz KVUALHHYALQNCG-UHFFFAOYSA-O 1 0 602.795 9.126 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OS(=O)(=O)c3ccc(C#N)cc3)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084603600 562744191 /nfs/dbraw/zinc/74/41/91/562744191.db2.gz YYDQZIZIBGZKRM-UHFFFAOYSA-N 1 0 599.729 6.630 1 30 KKEFRO O=C(C(=Cc1ccc(Cl)cc1Cl)Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)c1ccc(Cl)cc1 ZINC000084652763 562746649 /nfs/dbraw/zinc/74/66/49/562746649.db2.gz PPIAFXQZKMVOBN-ANMAPYRRSA-N 1 0 607.324 9.597 1 30 KKEFRO CCCCCCC[C@H](O)c1cccc(C[NH+]2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084652886 562746701 /nfs/dbraw/zinc/74/67/01/562746701.db2.gz LIYJJEMYWXEXPM-XIFFEERXSA-N 1 0 582.612 8.909 1 30 KKEFRO O=C(NC[C@@H]1CC[N@@H+](CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000084669051 562747861 /nfs/dbraw/zinc/74/78/61/562747861.db2.gz RYLXNIBUJUTFDK-NRFANRHFSA-N 1 0 612.605 8.447 1 30 KKEFRO CCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084731422 562751679 /nfs/dbraw/zinc/75/16/79/562751679.db2.gz VYUJGMPMUZXTGZ-UHFFFAOYSA-N 1 0 552.776 7.765 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539617 562755192 /nfs/dbraw/zinc/75/51/92/562755192.db2.gz JMBOHNIWYYCZCP-FOYJDIKRSA-N 1 0 769.598 6.500 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541434 562756110 /nfs/dbraw/zinc/75/61/10/562756110.db2.gz QZJRHSQLPCOJGA-PWPDTINHSA-N 1 0 741.601 6.715 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(CCNS(C)(=O)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543991 562757561 /nfs/dbraw/zinc/75/75/61/562757561.db2.gz OPGIRYHKVMNCBN-RUEZRPTRSA-N 1 0 764.604 5.690 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544828 562757885 /nfs/dbraw/zinc/75/78/85/562757885.db2.gz ZCMLFWNNIBNHTF-UHFFFAOYSA-N 1 0 789.361 7.687 1 30 KKEFRO C=CCN(C(=O)OCc1ccc(C(=O)OC)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544830 562757901 /nfs/dbraw/zinc/75/79/01/562757901.db2.gz CXTYCVTVZHPFQN-UHFFFAOYSA-N 1 0 829.407 7.335 1 30 KKEFRO 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 ZINC000095554583 562761292 /nfs/dbraw/zinc/76/12/92/562761292.db2.gz LQLIXLQXXVQGEH-QKYFPKMVSA-N 1 0 820.901 7.960 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCC[C@@H](Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558039 562762309 /nfs/dbraw/zinc/76/23/09/562762309.db2.gz PTVMHGRZRNZSJJ-SOWDZMRHSA-N 1 0 786.685 9.917 1 30 KKEFRO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2 ZINC000095576865 562770748 /nfs/dbraw/zinc/77/07/48/562770748.db2.gz CLGRDIKRJXQZCJ-NQFKHPPRSA-N 1 0 503.643 5.672 1 30 KKEFRO N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095590739 562775348 /nfs/dbraw/zinc/77/53/48/562775348.db2.gz HRDQIPDWIFNLOX-UHFFFAOYSA-N 1 0 601.798 9.855 1 30 KKEFRO CCc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1[C@@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095592900 562776051 /nfs/dbraw/zinc/77/60/51/562776051.db2.gz ODVLBIUPPMGFIE-MUUNZHRXSA-N 1 0 500.416 6.367 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@@H](CC[NH+]3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000095607615 562782898 /nfs/dbraw/zinc/78/28/98/562782898.db2.gz KFQLZTUZBWUFQD-VWLOTQADSA-N 1 0 521.492 7.313 1 30 KKEFRO N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/O ZINC000095612204 562785307 /nfs/dbraw/zinc/78/53/07/562785307.db2.gz YIDMPNWQSCDBNR-HMSJWXMKSA-N 1 0 735.553 7.824 1 30 KKEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(Cl)cc2)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095613072 562786054 /nfs/dbraw/zinc/78/60/54/562786054.db2.gz MDAHETANFDWRSH-CPKFHUGTSA-N 1 0 780.352 5.310 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665526 562788209 /nfs/dbraw/zinc/78/82/09/562788209.db2.gz ZTBPCZMKKHZXLN-RKCQUONGSA-N 1 0 620.819 6.282 1 30 KKEFRO CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272727 562794133 /nfs/dbraw/zinc/79/41/33/562794133.db2.gz MHSPYVYKYLJZIU-HUAZARHOSA-N 1 0 607.581 7.775 1 30 KKEFRO CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CCN(C)C)ccc(c32)C1=O ZINC000096273414 562794513 /nfs/dbraw/zinc/79/45/13/562794513.db2.gz VPVRYPAYFDGMSE-UHFFFAOYSA-N 1 0 550.832 7.480 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCc3ccc(C#N)cc32)C1 ZINC000096284311 562795125 /nfs/dbraw/zinc/79/51/25/562795125.db2.gz TUFZNOMZDHYLSU-CWDLOFLHSA-N 1 0 537.548 6.684 1 30 KKEFRO Cc1ccc(-n2c3c4cc(-c5ccc(C[NH+](C)C)cc5)ccc4oc3c(-c3ccccc3)nc2=O)cc1C#N ZINC000096906331 562798738 /nfs/dbraw/zinc/79/87/38/562798738.db2.gz IWIANSKSDIHFST-UHFFFAOYSA-N 1 0 510.597 6.708 1 30 KKEFRO CCCCCCCCCCCCCCCCCCn1c2ccccc2n2c(-c3ccc[n+](Cc4ccccc4)c3)nc(-c3ccccc3)c2c1=O ZINC000096916690 562801248 /nfs/dbraw/zinc/80/12/48/562801248.db2.gz ZJYFSPQFYGDGCK-UHFFFAOYSA-N 1 0 681.989 11.581 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931350 562803237 /nfs/dbraw/zinc/80/32/37/562803237.db2.gz SEGBEXLBZNQFNH-WMPKNSHKSA-N 1 0 534.609 5.451 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096934419 562803824 /nfs/dbraw/zinc/80/38/24/562803824.db2.gz BLWXQMFGFDPBKH-WJBJUIIOSA-N 1 0 605.779 6.241 1 30 KKEFRO N=C(Nc1ccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)cc1)c1cccs1 ZINC000098209317 562806070 /nfs/dbraw/zinc/80/60/70/562806070.db2.gz MVLJJSCAHWVTFO-NZQKXSOJSA-N 1 0 517.680 5.472 1 30 in-vitro KKEFRO C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3CCc2ccccc2)cc1 ZINC000100759720 562807676 /nfs/dbraw/zinc/80/76/76/562807676.db2.gz PDYKBWWWBZWQCR-VZRBIBDDSA-N 1 0 507.722 7.101 1 30 KKEFRO C[C@@]1(c2cccc(C#N)c2)CC[C@@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 ZINC000101024759 562808714 /nfs/dbraw/zinc/80/87/14/562808714.db2.gz IYUIEIUSJIXZIL-AZSVPQILSA-N 1 0 532.582 5.517 1 30 KKEFRO CCCCCCCCCCCCC[C@@]1(CCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973711 562812424 /nfs/dbraw/zinc/81/24/24/562812424.db2.gz ZKOHDTVXQCOZKM-LJAQVGFWSA-N 1 0 562.773 7.865 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC ZINC000102806666 562813332 /nfs/dbraw/zinc/81/33/32/562813332.db2.gz TUDPGFIDCKVNGY-DUOCIXOMSA-N 1 0 639.742 5.044 1 30 KKEFRO O=C1C=C(NCCCCCCCCCC[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)C(=O)c2ccccc21 ZINC000102973119 562813746 /nfs/dbraw/zinc/81/37/46/562813746.db2.gz JBLIVHAEWYWIPT-UHFFFAOYSA-O 1 0 592.869 10.676 1 30 KKEFRO O=C(NC[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103022642 562814077 /nfs/dbraw/zinc/81/40/77/562814077.db2.gz ANCCACIMFBJXGH-ALHJQXIUSA-N 1 0 606.626 8.353 1 30 KKEFRO CCCCCCCCCCCCCCc1c2c(ccc(OC)c2OC)cc2[n+]1CCc1cc3c(cc1-2)OCO3 ZINC000103168660 562814723 /nfs/dbraw/zinc/81/47/23/562814723.db2.gz CLHBVYFDXSRJCT-UHFFFAOYSA-N 1 0 532.745 8.340 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000103230440 562818204 /nfs/dbraw/zinc/81/82/04/562818204.db2.gz CGAKILQULRJJKC-UHFFFAOYSA-N 1 0 501.543 5.860 1 30 KKEFRO COc1ccccc1/C=C1\COc2cc(OCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)ccc2C1=O ZINC000103248538 562820028 /nfs/dbraw/zinc/82/00/28/562820028.db2.gz JTRTUJZYMCZUFS-XTCLZLMSSA-N 1 0 562.710 7.832 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000103253660 562820561 /nfs/dbraw/zinc/82/05/61/562820561.db2.gz MPIQYQIEOBCLFG-VQHVLOKHSA-N 1 0 522.609 5.279 1 30 KKEFRO CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(-c3cc[n+](CC(=O)c4ccc(OC)cc4)cc3)cc12 ZINC000103270504 562822949 /nfs/dbraw/zinc/82/29/49/562822949.db2.gz KKGNNFXUZWQPTP-UHFFFAOYSA-N 1 0 519.577 5.193 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2cc(Br)ccc2c2ccc(Br)cc2c1OC ZINC000105353967 562825182 /nfs/dbraw/zinc/82/51/82/562825182.db2.gz OHSURIUBOFLCFB-LJAQVGFWSA-N 1 0 621.498 9.803 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2cc(Cl)ccc2c2ccc(Cl)cc2c1OC ZINC000105353975 562825199 /nfs/dbraw/zinc/82/51/99/562825199.db2.gz RDRRFTDSTOLOQW-GDLZYMKVSA-N 1 0 532.596 9.585 1 30 KKEFRO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CC[N@@H+](C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150026061 562842864 /nfs/dbraw/zinc/84/28/64/562842864.db2.gz KCRIVTINZFZXFN-UHFFFAOYSA-N 1 0 507.682 5.575 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150547993 562844513 /nfs/dbraw/zinc/84/45/13/562844513.db2.gz WGGALJABDXBZJI-LLASVLJYSA-N 1 0 656.765 6.074 1 30 KKEFRO COc1ccc([C@](C#N)(CCC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150611686 562848503 /nfs/dbraw/zinc/84/85/03/562848503.db2.gz WOHMJNKGVJONJX-VXYYMZAVSA-N 1 0 720.904 7.281 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614487 562848771 /nfs/dbraw/zinc/84/87/71/562848771.db2.gz WOHMJNKGVJONJX-ALIFZMQTSA-N 1 0 720.904 7.281 1 30 KKEFRO C[C@@H](NC(=O)[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000165778005 562850273 /nfs/dbraw/zinc/85/02/73/562850273.db2.gz NCIJYXAVSLQJTO-VWSUJNJGSA-N 1 0 620.653 8.801 1 30 KKEFRO CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000166303050 562850430 /nfs/dbraw/zinc/85/04/30/562850430.db2.gz NSRJRZGIVAVYNI-UDKJZQBVSA-N 1 0 660.711 8.444 1 30 KKEFRO 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 562851863 /nfs/dbraw/zinc/85/18/63/562851863.db2.gz LQLIXLQXXVQGEH-JXIXQXSKSA-N 1 0 820.901 7.960 1 30 KKEFRO COC(=O)C[C@@H]1CC[N@H+]([C@@H](C#CC(C)C)c2ccc(-n3cnc(C)c3)c(OC)c2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291210 562851885 /nfs/dbraw/zinc/85/18/85/562851885.db2.gz JXTAMIXHZPMMRQ-FNHKZSGOSA-N 1 0 567.652 6.925 1 30 KKEFRO O=C(CCCCC[C@@H]1c2nc(Cc3ccccc3)c(o2)[C@H](Cc2ccccc2)CCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000169291905 562851971 /nfs/dbraw/zinc/85/19/71/562851971.db2.gz JPFZLPCINWHUKQ-MSEJLTFDSA-N 1 0 646.836 7.219 1 30 KKEFRO CCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCCCNC(C)=O)[NH2+][C@@]21c2ccccc2N(Cc2ccc(C(C)(C)C)cc2)C1=O ZINC000169294686 562852282 /nfs/dbraw/zinc/85/22/82/562852282.db2.gz PTYYCKAVMVESTQ-HBOAWYQJSA-N 1 0 656.912 6.746 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000169294845 562852310 /nfs/dbraw/zinc/85/23/10/562852310.db2.gz JBRADNIHEDHWFN-GTWYHSLGSA-N 1 0 574.549 7.359 1 30 KKEFRO Cc1c(C#N)cc(C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000169307115 562853720 /nfs/dbraw/zinc/85/37/20/562853720.db2.gz ABEPYVCMQFJYQF-WWUDGXSDSA-N 1 0 646.684 8.190 1 30 KKEFRO C=C1C(=O)C(CCCCCCCCCC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C(=O)C1OC ZINC000169307504 562853856 /nfs/dbraw/zinc/85/38/56/562853856.db2.gz CGBONOKNAQZGGS-UHFFFAOYSA-N 1 0 570.774 7.011 1 30 KKEFRO CCCCCCCCCC(N[C@H](C)CCC[NH+](CC)CC)=C1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O ZINC000169309217 562854244 /nfs/dbraw/zinc/85/42/44/562854244.db2.gz NTIINTRFSITALJ-JPXQPYNXSA-N 1 0 549.797 5.207 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000169314933 562855758 /nfs/dbraw/zinc/85/57/58/562855758.db2.gz PNZIPFKTILSTEY-IARZGTGTSA-N 1 0 562.839 7.688 1 30 KKEFRO CCCCCCCC[NH2+]C[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000169335686 562859662 /nfs/dbraw/zinc/85/96/62/562859662.db2.gz XOUARXRBEJEUHR-HHHXNRCGSA-N 1 0 538.576 8.437 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc(Cl)c2cc3cccc(Cl)c3cc21 ZINC000169336083 562859779 /nfs/dbraw/zinc/85/97/79/562859779.db2.gz ZSLHLBLNCZBSHY-PMERELPUSA-N 1 0 502.570 9.576 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1 ZINC000169338240 562860233 /nfs/dbraw/zinc/86/02/33/562860233.db2.gz JMKOPSBNZZFZKZ-XIFFEERXSA-N 1 0 644.536 10.217 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000169338243 562860235 /nfs/dbraw/zinc/86/02/35/562860235.db2.gz AXKZWXIEMLHCBN-MGBGTMOVSA-N 1 0 624.524 11.305 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Br)cccc2c2cc(C(F)(F)F)ccc21 ZINC000169339405 562860383 /nfs/dbraw/zinc/86/03/83/562860383.db2.gz NWMLNCXEPQWUSB-SSEXGKCCSA-N 1 0 580.573 10.051 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc21 ZINC000169339408 562860388 /nfs/dbraw/zinc/86/03/88/562860388.db2.gz XQZZVSXSEDQONJ-MUUNZHRXSA-N 1 0 591.472 9.794 1 30 KKEFRO CC(C)(C)[N+](=O)Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000169339661 562860464 /nfs/dbraw/zinc/86/04/64/562860464.db2.gz WAFUONFFMVWQHA-YWHDFPIWSA-N 1 0 514.286 5.135 1 30 KKEFRO O=[N+](Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)Cc1ccccc1 ZINC000169339648 562860474 /nfs/dbraw/zinc/86/04/74/562860474.db2.gz UTZIMYUJOJKZRJ-LZQNREAYSA-N 1 0 648.317 6.807 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000169350097 562862755 /nfs/dbraw/zinc/86/27/55/562862755.db2.gz ZQLWHNQSPBQPNX-KCHLEUMXSA-O 1 0 536.778 5.010 1 30 KKEFRO 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](N)CC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000169350662 562862891 /nfs/dbraw/zinc/86/28/91/562862891.db2.gz TWMXGZWEISILIC-LXYXONKRSA-N 1 0 584.842 5.728 1 30 KKEFRO C#Cc1cccc(N[C@@H]2C[C@H](O)[C@@H](Nc3cccc(-c4cn([C@H](C[NH2+]Cc5cccc(Br)c5)Cc5ccccc5)nn4)c3)C[C@H]2O)c1 ZINC000199304348 562872922 /nfs/dbraw/zinc/87/29/22/562872922.db2.gz RUGFNHQZILQKGD-GCDDLBGSSA-N 1 0 691.674 6.039 1 30 KKEFRO C=C(C(=O)c1ccc(CC(C)C)cc1)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3 ZINC000205820794 562875968 /nfs/dbraw/zinc/87/59/68/562875968.db2.gz LIGADAAOCABHOB-UHFFFAOYSA-N 1 0 520.605 6.211 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H](N2CC[NH2+]CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000215550910 562877405 /nfs/dbraw/zinc/87/74/05/562877405.db2.gz KHKOMWZXMSNXCQ-FMNCTDSISA-N 1 0 574.585 6.395 1 30 KKEFRO N#C[C@@H]1C[C@@H]([NH2+]C2CC3(C2)CCCC3)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221889305 562879311 /nfs/dbraw/zinc/87/93/11/562879311.db2.gz IZNFRPHCHYLKFZ-XWFZLUIHSA-N 1 0 500.569 5.290 1 30 KKEFRO N=C(Nc1cccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000223072933 562880097 /nfs/dbraw/zinc/88/00/97/562880097.db2.gz OMTDKFRJBBYDDT-NZQKXSOJSA-N 1 0 517.680 5.072 1 30 KKEFRO CCCCCC(N[C@H](C)CCC[NH+](CC)CC)=C1C(=O)[C@H](CCSC)N(C(=O)C[C@H](C)CC(C)(C)C)C1=O ZINC000299846704 562889744 /nfs/dbraw/zinc/88/97/44/562889744.db2.gz FISVJKOVWSOWHL-HJFGJDOHSA-N 1 0 551.882 6.443 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC[NH+]3CCCC3)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 ZINC000299862933 562893689 /nfs/dbraw/zinc/89/36/89/562893689.db2.gz OBWAEZCSNUPXQU-BYRIPPSCSA-N 1 0 551.856 7.852 1 30 KKEFRO COc1ccc2c(c1)CCOC21CC[NH+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1 ZINC000473086046 562897019 /nfs/dbraw/zinc/89/70/19/562897019.db2.gz ADRICAJEEHMWMJ-NDEPHWFRSA-N 1 0 638.624 7.226 1 30 KKEFRO CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)N[C@@H](O)CCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)=C(C)C1=O ZINC000473150187 562901553 /nfs/dbraw/zinc/90/15/53/562901553.db2.gz LEAMHOWDRWFUDD-LWQYYNMXSA-N 1 0 624.222 5.712 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCC(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000473248038 562905027 /nfs/dbraw/zinc/90/50/27/562905027.db2.gz LFWRLICXQATICR-ACPRRRJJSA-N 1 0 598.831 8.570 1 30 KKEFRO 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)(C(=O)OCC[NH+](C)C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000653719669 562908704 /nfs/dbraw/zinc/90/87/04/562908704.db2.gz ZMUQILLBVVDEAF-KNPCULJYSA-N 1 0 583.854 7.004 1 30 KKEFRO CC(C)O[C@@H](CO)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000653724737 562908964 /nfs/dbraw/zinc/90/89/64/562908964.db2.gz HVYIAMBLIRZVRN-HSZRJFAPSA-N 1 0 586.684 5.485 1 30 KKEFRO COc1cc2[nH]c(C#N)cc2c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653730863 562909478 /nfs/dbraw/zinc/90/94/78/562909478.db2.gz PYVSJMIULSNDBE-UHFFFAOYSA-N 1 0 514.577 5.543 1 30 KKEFRO CCC1=C[C@H]2C[N@+](CC(=O)/C=C/c3ccc4ccccc4c3)(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1c(OC)cc(N)cc1OC)C2 ZINC000653749399 562910609 /nfs/dbraw/zinc/91/06/09/562910609.db2.gz QKEZPHRNYPQAAI-VUFNOCSDSA-N 1 0 684.857 7.391 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+]CCCCCCCC)C1=CCOC1=O ZINC000653755609 562910877 /nfs/dbraw/zinc/91/08/77/562910877.db2.gz HGFVMXZCBWNNGZ-VFHYLSAISA-N 1 0 545.761 6.062 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(C)[C@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653781847 562912186 /nfs/dbraw/zinc/91/21/86/562912186.db2.gz XVGYQBLNWUEULF-FIRIVFDPSA-N 1 0 572.527 5.157 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(Cc4ccccc4)[C@@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653792980 562912790 /nfs/dbraw/zinc/91/27/90/562912790.db2.gz VPEDJYDXWYLXJH-FZNHDDJXSA-N 1 0 648.625 6.728 1 30 KKEFRO COc1ccc(C(=O)Cn2c(C)[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3ccccc32)cc1 ZINC000653793841 562912832 /nfs/dbraw/zinc/91/28/32/562912832.db2.gz FBTCETSDHLRVOS-FZNHDDJXSA-N 1 0 585.728 5.665 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653793911 562912838 /nfs/dbraw/zinc/91/28/38/562912838.db2.gz KTLXVLOWASWEKM-MPQUPPDSSA-N 1 0 634.598 6.419 1 30 KKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCCOc2ccc3ccc(=O)oc3c2)c1 ZINC000653823196 562914239 /nfs/dbraw/zinc/91/42/39/562914239.db2.gz YUVUWSUDMVTYOB-UHFFFAOYSA-N 1 0 508.659 6.533 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOCCCN3c4ccccc4CCc4ccccc43)cc21 ZINC000653851973 562915569 /nfs/dbraw/zinc/91/55/69/562915569.db2.gz MNSWHLYZMLDYRF-UHFFFAOYSA-N 1 0 627.873 7.977 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCCCCC[C@H](C=O)CCCO)NC2=[NH+]CC=C2)N1 ZINC000085510009 565133935 /nfs/dbraw/zinc/13/39/35/565133935.db2.gz BVKOOXJEXHYOTQ-NIRKCYBMSA-N 1 0 682.886 5.828 1 30 biogenic,in-vitro KKEFRO COC[C@@H]1[C@@H]2C=C3CC[C@@H](C)C[C@H]3[C@@H]1c1c(O)c(OC3CCCC3)cc(CCC(=O)C=CCCC3CCCC3)c1C#CC[C@H](NC(N)=[NH2+])C2 ZINC000085624938 565157942 /nfs/dbraw/zinc/15/79/42/565157942.db2.gz OIYBHBFACNSSFL-AJKZIRJFSA-N 1 0 669.951 7.868 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H]1CC#CC[C@H](C)CC[C@@H]2[C@@H](COC)CC[C@@H]1NC(N)=[NH2+])CO ZINC000085624885 565157949 /nfs/dbraw/zinc/15/79/49/565157949.db2.gz NTJPJDPLMPVSEC-AZWOIWMSSA-N 1 0 645.885 5.897 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CC[C@@H]4CC[C@H]5C[C@@H]4[C@@]32c2cc(O)c(O)cc25)c(CO)cc1O ZINC000085625974 565159485 /nfs/dbraw/zinc/15/94/85/565159485.db2.gz XVCSCJYPCYPFBN-DJKCPOQSSA-N 1 0 677.838 5.424 1 30 biogenic,in-vitro KKEFRO C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2-c2ccc(O)cc2)c1 ZINC000085629788 565162225 /nfs/dbraw/zinc/16/22/25/565162225.db2.gz SGDUCDSIXXZUCO-WZSLKZGSSA-N 1 0 652.832 6.988 1 30 biogenic,in-vitro KKEFRO C=CCO[C@@H](c1ccnc2ccc(OC)cc21)[C@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C ZINC000038158723 717125631 /nfs/dbraw/zinc/12/56/31/717125631.db2.gz QVELLXCEDAWQGU-MGNXIIJCSA-N 1 0 597.864 8.702 1 30 KKEFRO COc1cc(CC[N@+](C)(CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC2=CC(C)(C)N(O)C2(C)C)ccc1C ZINC000253992318 717169288 /nfs/dbraw/zinc/16/92/88/717169288.db2.gz WQKAIODBSLFLBT-VQIIKMDRSA-N 1 0 591.837 7.052 1 30 KKEFRO CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000254216506 717170650 /nfs/dbraw/zinc/17/06/50/717170650.db2.gz JOXLPFKVQUAPFD-PQOYLALQSA-N 1 0 514.300 6.813 1 30 KKEFRO CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000254216508 717170758 /nfs/dbraw/zinc/17/07/58/717170758.db2.gz JOXLPFKVQUAPFD-UQSLYWFKSA-N 1 0 514.300 6.813 1 30 KKEFRO CC(=O)O[C@H](CCc1cc(CN2C[C@H](CCNC(N)=[NH2+])CC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCc1ccccc1 ZINC000085627503 291905404 /nfs/dbraw/zinc/90/54/04/291905404.db2.gz REKIQQOUSAFWHE-WEJDKFPFSA-N 1 0 678.915 5.924 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)CCN[C@@H]4[NH3+])c2)c1 ZINC000085629982 291922098 /nfs/dbraw/zinc/92/20/98/291922098.db2.gz GLBNXWXJFLQDMX-RFDDTNRBSA-N 1 0 542.720 6.051 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@@]3(O)CC[C@]45CC[C@@H]6CC[C@H]7C[C@@H]6[C@@]4(c4cc(O)c(O)cc47)[C@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+]5)c(CO)cc1O ZINC000085625978 291974986 /nfs/dbraw/zinc/97/49/86/291974986.db2.gz SCCTTXWGWKPBRR-UNPMDNEESA-N 1 0 703.876 5.958 1 30 biogenic,in-vitro KKEFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CCCCC3)cc21 ZINC000002006214 561680350 /nfs/dbraw/zinc/68/03/50/561680350.db2.gz YGVRAWMLGAHWMI-UHFFFAOYSA-N 1 0 564.915 5.325 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000003801041 561682513 /nfs/dbraw/zinc/68/25/13/561682513.db2.gz ROOCVUSHLSZRMD-UHFFFAOYSA-N 1 0 518.604 6.167 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000003987148 561692917 /nfs/dbraw/zinc/69/29/17/561692917.db2.gz UERFBWQPEHZSPN-UUWRZZSWSA-N 1 0 587.595 7.725 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000003987147 561692960 /nfs/dbraw/zinc/69/29/60/561692960.db2.gz FUOCNLBPSJDGTJ-UUWRZZSWSA-N 1 0 603.594 6.961 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CC1 ZINC000003994280 561693656 /nfs/dbraw/zinc/69/36/56/561693656.db2.gz KUJWYGAYGZNEMX-QFMPWRQOSA-N 1 0 582.370 6.298 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000013609443 561721876 /nfs/dbraw/zinc/72/18/76/561721876.db2.gz VZMNZEALGODQPC-JXMROGBWSA-N 1 0 507.594 5.494 1 30 KKEFRO N#Cc1ccc(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643381 561722342 /nfs/dbraw/zinc/72/23/42/561722342.db2.gz AZHZJSKJTQJFIZ-UHFFFAOYSA-N 1 0 509.437 5.528 1 30 KKEFRO C=CCNc1nc(NCC=C)nc(N2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650716 561722958 /nfs/dbraw/zinc/72/29/58/561722958.db2.gz BDEORUUHPMKCQD-UHFFFAOYSA-N 1 0 519.644 5.080 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4C=Cc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759608 561727508 /nfs/dbraw/zinc/72/75/08/561727508.db2.gz CNUVULLMVSUUHC-UHFFFAOYSA-N 1 0 517.681 5.485 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CC[C@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825010 561732818 /nfs/dbraw/zinc/73/28/18/561732818.db2.gz SFFVDAYHOJUHQB-HSZRJFAPSA-N 1 0 518.604 6.167 1 30 KKEFRO C[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000014191780 561737542 /nfs/dbraw/zinc/73/75/42/561737542.db2.gz GMWCXTSFJIOEQL-SSEXGKCCSA-N 1 0 533.503 6.412 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1 ZINC000014254408 561738468 /nfs/dbraw/zinc/73/84/68/561738468.db2.gz XXORWDGLRFSHTB-UHFFFAOYSA-O 1 0 535.818 8.653 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CC[NH+]5CCOCC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945453 561743145 /nfs/dbraw/zinc/74/31/45/561743145.db2.gz USDCHIMLKWYBFE-UHFFFAOYSA-N 1 0 563.485 6.716 1 30 KKEFRO C[NH+](C)CCCc1nc[nH]c1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977456 561752336 /nfs/dbraw/zinc/75/23/36/561752336.db2.gz SZCUOFTYYJGMNW-UHFFFAOYSA-N 1 0 512.420 6.125 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000015768715 561753107 /nfs/dbraw/zinc/75/31/07/561753107.db2.gz SJHZTGDJTIZMSK-KPRDSAADSA-N 1 0 632.657 7.881 1 30 in-vitro KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577443 561756667 /nfs/dbraw/zinc/75/66/67/561756667.db2.gz XBMSMJXYQWAKKP-PRDGSWKRSA-N 1 0 602.622 9.285 3 30 aggregator KKEFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000022930933 561760299 /nfs/dbraw/zinc/76/02/99/561760299.db2.gz MVQUQGLRQPMJPU-UHFFFAOYSA-N 1 0 500.430 5.182 1 30 KKEFRO C[NH+]1CCN(CCN(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000022933836 561760510 /nfs/dbraw/zinc/76/05/10/561760510.db2.gz WZTUZQBTOLXMEM-UHFFFAOYSA-N 1 0 525.550 5.669 1 30 KKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCN(CCO)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357840 561761791 /nfs/dbraw/zinc/76/17/91/561761791.db2.gz UMSARDQQPLVVRZ-UHFFFAOYSA-N 1 0 568.530 6.004 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cc(C[NH+]5CCSCC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026162404 561768708 /nfs/dbraw/zinc/76/87/08/561768708.db2.gz IPFLCNKMDFMNRR-UHFFFAOYSA-N 1 0 541.529 7.443 1 30 KKEFRO Brc1ccc([C@H](CCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188193 561772994 /nfs/dbraw/zinc/77/29/94/561772994.db2.gz MCGLODCPKAXWAS-VWLOTQADSA-N 1 0 523.523 5.590 1 30 KKEFRO C=C(C)CN(CC)C(=O)c1ccc(C(c2ccccc2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3CCc2ccccc2)cc1 ZINC000026190178 561773405 /nfs/dbraw/zinc/77/34/05/561773405.db2.gz UNDWIPHFZSXVEW-CZFRINIUSA-N 1 0 504.718 7.396 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCC[C@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259568 561775331 /nfs/dbraw/zinc/77/53/31/561775331.db2.gz KSKVAYCSTHFCER-HLTHRRDQSA-N 1 0 727.561 6.730 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[NH+]2Cc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026263118 561775828 /nfs/dbraw/zinc/77/58/28/561775828.db2.gz WQZQHTIOKOVIQA-WJOKGBTCSA-N 1 0 538.754 7.082 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267128 561776491 /nfs/dbraw/zinc/77/64/91/561776491.db2.gz NZMGWSPYAYXUTJ-YTTGMZPUSA-N 1 0 546.733 6.856 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OC(C)C)CC2)CC1 ZINC000026378327 561782847 /nfs/dbraw/zinc/78/28/47/561782847.db2.gz DRCBVHVCMKPDSV-UHFFFAOYSA-N 1 0 526.699 5.263 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026398013 561787522 /nfs/dbraw/zinc/78/75/22/561787522.db2.gz YRZRPGJWDWZLMN-STDMRBIISA-N 1 0 668.550 8.674 1 30 KKEFRO C=CCN(CC=C)c1nc(N(CC=C)CC=C)nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026494921 561794149 /nfs/dbraw/zinc/79/41/49/561794149.db2.gz HZTWNJQTAFNDOL-UHFFFAOYSA-N 1 0 549.767 5.619 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C#N)c2ccccc12 ZINC000026665993 561811286 /nfs/dbraw/zinc/81/12/86/561811286.db2.gz ZLSSXJHMWSZUNA-ACXULAKISA-N 1 0 632.657 7.881 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2nnnc2-c2ccccc2)c2ccccc2)CC1 ZINC000026831101 561822962 /nfs/dbraw/zinc/82/29/62/561822962.db2.gz TZHZQMLZDARCRX-GDLZYMKVSA-N 1 0 595.704 5.711 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/Oc3ccccc3)c3ccc(Br)cc3)CC2)CC1 ZINC000026845422 561826404 /nfs/dbraw/zinc/82/64/04/561826404.db2.gz YPMFIWOXCFWBQO-JSLDZMDGSA-N 1 0 588.590 7.256 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027085715 561836138 /nfs/dbraw/zinc/83/61/38/561836138.db2.gz HSYRGALWEJNIRW-QYKUAONMSA-N 1 0 532.050 7.230 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027085734 561836376 /nfs/dbraw/zinc/83/63/76/561836376.db2.gz HSYRGALWEJNIRW-BQMMVTPUSA-N 1 0 532.050 7.230 1 30 KKEFRO CC[NH+](CC)CCCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027087834 561836753 /nfs/dbraw/zinc/83/67/53/561836753.db2.gz KUUXXRZDVKLMRD-QURABUFOSA-N 1 0 518.023 6.841 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312268 561850943 /nfs/dbraw/zinc/85/09/43/561850943.db2.gz FYNNTLYLZICACB-RUZDIDTESA-N 1 0 592.571 6.144 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@@H](C)[NH+](C)[C@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317342 561851915 /nfs/dbraw/zinc/85/19/15/561851915.db2.gz UZWNDXWGPCUGGI-QZTJIDSGSA-N 1 0 558.510 5.967 1 30 KKEFRO COc1ccc(-c2c(C#N)c3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC(C2CC2)C2CC2)cn3Cc2ccccc2F)cc1 ZINC000027320378 561852406 /nfs/dbraw/zinc/85/24/06/561852406.db2.gz CSEQSALABAVZMY-UHFFFAOYSA-N 1 0 659.762 6.251 1 30 KKEFRO CNC(=O)C1(N2CCCCC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027321184 561852719 /nfs/dbraw/zinc/85/27/19/561852719.db2.gz YXCDDVLGDLWZII-HHHXNRCGSA-N 1 0 648.635 5.857 1 30 KKEFRO O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC[C@@H](c1cccc(F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027517282 561861066 /nfs/dbraw/zinc/86/10/66/561861066.db2.gz AVTGCBVHVNCGHL-VWLOTQADSA-N 1 0 559.570 6.214 1 30 KKEFRO Cc1c(F)cccc1[C@@H](CN(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027518057 561861842 /nfs/dbraw/zinc/86/18/42/561861842.db2.gz PNZHOGAGCLLDMM-HHHXNRCGSA-N 1 0 587.624 6.864 1 30 KKEFRO CCOC(=O)CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000027519611 561863169 /nfs/dbraw/zinc/86/31/69/561863169.db2.gz LUPDFQMYNBOGLB-IYOYZZHUSA-N 1 0 598.582 5.757 1 30 KKEFRO CC[NH+](CC)CCN1C(=O)[C@@](O)(c2cc3ccccc3cc2Cl)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F ZINC000027523200 561864878 /nfs/dbraw/zinc/86/48/78/561864878.db2.gz YTWYTEJAXXDTOJ-MGBGTMOVSA-N 1 0 642.118 5.427 1 30 KKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000027523838 561865334 /nfs/dbraw/zinc/86/53/34/561865334.db2.gz VTHWQYXBJYENPF-NDEPHWFRSA-N 1 0 557.081 7.538 1 30 KKEFRO N#CC1(CCC[NH+]2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2Cc2ccccc21 ZINC000027524827 561865916 /nfs/dbraw/zinc/86/59/16/561865916.db2.gz VTMQZHYEAIEUHQ-UHFFFAOYSA-N 1 0 501.468 5.927 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CNC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555622 561869480 /nfs/dbraw/zinc/86/94/80/561869480.db2.gz CZKGDOSGTYYTHQ-JGVNTJLISA-N 1 0 718.566 8.866 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@@H]2[C@@H](c3ccccc3)CN3O[C@H](c4ccccc4)C[C@@H]23)CC1 ZINC000027735745 561881821 /nfs/dbraw/zinc/88/18/21/561881821.db2.gz VXZZROBKPJSXEG-WZJLIZBTSA-N 1 0 596.728 6.345 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000027748872 561883097 /nfs/dbraw/zinc/88/30/97/561883097.db2.gz CUMNLLPTVALULI-QCKNELIISA-N 1 0 542.522 5.003 1 30 KKEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000027870256 561888224 /nfs/dbraw/zinc/88/82/24/561888224.db2.gz WBKRBGCANDALOX-HHHXNRCGSA-N 1 0 516.432 5.358 1 30 KKEFRO COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896493 561890303 /nfs/dbraw/zinc/89/03/03/561890303.db2.gz XFZQPQNPSOTOAL-XJTOAHIYSA-N 1 0 686.508 7.042 1 30 KKEFRO CC[C@@H](C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C[NH+]2CCC(c3cc(Cc4ccc(C#N)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028085507 561898978 /nfs/dbraw/zinc/89/89/78/561898978.db2.gz QXILTVSZVUBYFU-TWNSHOTESA-N 1 0 585.768 5.899 1 30 KKEFRO CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028094316 561900540 /nfs/dbraw/zinc/90/05/40/561900540.db2.gz GLLOSAKUXNYYDK-YAFDPGIASA-N 1 0 682.725 7.675 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028113786 561903443 /nfs/dbraw/zinc/90/34/43/561903443.db2.gz AAAAZQPHATYWOK-JXMROGBWSA-N 1 0 613.143 7.147 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000028117063 561903910 /nfs/dbraw/zinc/90/39/10/561903910.db2.gz YWTHSNUPDVPAPM-UHFFFAOYSA-N 1 0 547.530 7.630 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028122005 561904536 /nfs/dbraw/zinc/90/45/36/561904536.db2.gz CQJUFAUBDFYNPH-AATRIKPKSA-N 1 0 574.056 6.677 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124357 561904758 /nfs/dbraw/zinc/90/47/58/561904758.db2.gz JSFBWAVHVHBINF-AELAXVIFSA-N 1 0 582.104 7.025 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C[C@@H](C)O)C[C@@H](C)O ZINC000028126641 561904903 /nfs/dbraw/zinc/90/49/03/561904903.db2.gz BCVLPPYKGAHAMX-FRGWSYCMSA-N 1 0 644.172 6.039 1 30 KKEFRO 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 561907954 /nfs/dbraw/zinc/90/79/54/561907954.db2.gz YFIFXXYJJRIEKS-CGQYIYCSSA-N 1 0 625.766 5.900 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1O ZINC000028251790 561910978 /nfs/dbraw/zinc/91/09/78/561910978.db2.gz FZZOFNYGKZITKA-UHFFFAOYSA-N 1 0 541.500 5.864 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(-c3ccccc3)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028255604 561911373 /nfs/dbraw/zinc/91/13/73/561911373.db2.gz NGZSWFCTOYYVAH-UHFFFAOYSA-N 1 0 550.494 6.800 1 30 KKEFRO CC(C)C[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028255353 561911401 /nfs/dbraw/zinc/91/14/01/561911401.db2.gz VQADMRHRLMMKMF-UHFFFAOYSA-N 1 0 542.393 6.055 1 30 KKEFRO FC(F)(F)c1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1 ZINC000028365779 561917568 /nfs/dbraw/zinc/91/75/68/561917568.db2.gz IUIPPOQIBXSDIP-UHFFFAOYSA-N 1 0 525.232 6.108 1 30 KKEFRO N#Cc1cccc(-c2ccc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1 ZINC000028529339 561934007 /nfs/dbraw/zinc/93/40/07/561934007.db2.gz YLABSTQCPHFZDF-UHFFFAOYSA-N 1 0 510.535 6.513 1 30 KKEFRO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[NH+]3CCCC3)cc2)c1 ZINC000028529531 561934186 /nfs/dbraw/zinc/93/41/86/561934186.db2.gz FQWZEXWDQQKQLD-UHFFFAOYSA-N 1 0 521.448 5.595 1 30 KKEFRO C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CC[N@@H+]1CC[C@H](O)C1 ZINC000028529801 561934345 /nfs/dbraw/zinc/93/43/45/561934345.db2.gz MIZWJDQIHFJVAY-NGOKVRLYSA-N 1 0 565.501 5.517 1 30 KKEFRO O=C1N[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CC[NH+]1CCCC1 ZINC000028570924 561939133 /nfs/dbraw/zinc/93/91/33/561939133.db2.gz FULCONZCBWSUCG-HSZRJFAPSA-N 1 0 533.488 5.396 1 30 KKEFRO CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 ZINC000028643924 561944257 /nfs/dbraw/zinc/94/42/57/561944257.db2.gz XJZLVKKWJATBJQ-KBWMUOTDSA-N 1 0 509.670 5.744 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CCC[C@H]2CO)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649865 561945696 /nfs/dbraw/zinc/94/56/96/561945696.db2.gz ZITAAGHESDRMMV-DSZDGCDSSA-N 1 0 511.041 5.152 1 30 KKEFRO Nc1nc([C@H](CC[NH+]2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702678 561947138 /nfs/dbraw/zinc/94/71/38/561947138.db2.gz SBRIDGLDKPYFJY-QFIPXVFZSA-N 1 0 588.593 6.572 1 30 KKEFRO COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CC[NH+](Cc4ccc(-c5ccc(C#N)cc5)cc4)CC3)C2=O)c1 ZINC000028704524 561948726 /nfs/dbraw/zinc/94/87/26/561948726.db2.gz DWZMRXKNJUFLCA-UHFFFAOYSA-N 1 0 574.656 6.377 1 30 KKEFRO COc1cccc(N2C(=O)N(C3CCCCC3)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704552 561948738 /nfs/dbraw/zinc/94/87/38/561948738.db2.gz YFVVMTOTCLZMMV-UHFFFAOYSA-N 1 0 548.687 6.370 1 30 KKEFRO N=C(Nc1ccc2nc(NC3CC[NH+](CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 ZINC000028818931 561965529 /nfs/dbraw/zinc/96/55/29/561965529.db2.gz ACTRHEQNZRHTRP-UHFFFAOYSA-N 1 0 540.556 6.276 1 30 KKEFRO CC[NH+](CC)CCN1c2cc(C#CCCC(=O)N(C)C)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000028876826 561975784 /nfs/dbraw/zinc/97/57/84/561975784.db2.gz WYTBEWDOOTVRDD-WJOKGBTCSA-N 1 0 565.636 5.003 1 30 KKEFRO CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)C1 ZINC000029041003 561990873 /nfs/dbraw/zinc/99/08/73/561990873.db2.gz JEUSLIAZMCQUCV-SHQCIBLASA-N 1 0 574.581 6.669 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(-c2cccs2)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223970 562007737 /nfs/dbraw/zinc/00/77/37/562007737.db2.gz NAUMGBBZLWYADU-DKVKOSFCSA-N 1 0 665.687 7.657 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(-c2cccs2)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223975 562007742 /nfs/dbraw/zinc/00/77/42/562007742.db2.gz NAUMGBBZLWYADU-UBSSEVBSSA-N 1 0 665.687 7.657 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(C)nc(N(C)C)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226602 562008418 /nfs/dbraw/zinc/00/84/18/562008418.db2.gz UFOHFERURWEZAP-XJTOAHIYSA-N 1 0 626.629 5.995 1 30 KKEFRO CO/N=C(\COCc1ccc(F)c2ccccc12)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227751 562008642 /nfs/dbraw/zinc/00/86/42/562008642.db2.gz BTEBCPFVXKEUFE-DKGQGGLGSA-N 1 0 609.569 7.962 1 30 KKEFRO CO/N=C(\CN(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228130 562008761 /nfs/dbraw/zinc/00/87/61/562008761.db2.gz QAIJDUKQZAHNMO-ADFBTIPASA-N 1 0 719.554 8.655 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cncc(Br)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029231659 562009259 /nfs/dbraw/zinc/00/92/59/562009259.db2.gz FZNRYDBDVZSZBQ-ARYMDKCUSA-N 1 0 648.429 6.383 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029237842 562009755 /nfs/dbraw/zinc/00/97/55/562009755.db2.gz SUIAZXTYRYLIFJ-ZYKAFZOCSA-N 1 0 707.493 7.005 1 30 KKEFRO Cc1ccc(C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C(F)(F)F)CC2)c2ccc(C)cc2)cc1 ZINC000029395938 562018478 /nfs/dbraw/zinc/01/84/78/562018478.db2.gz ORUJCINTLKUHJM-UHFFFAOYSA-N 1 0 533.638 6.518 1 30 KKEFRO N#CNC(=NCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000029417022 562023170 /nfs/dbraw/zinc/02/31/70/562023170.db2.gz RKMIUFVZCIRLFK-UHFFFAOYSA-N 1 0 605.744 5.355 1 30 KKEFRO CC[NH+](CC)C[C@@H](O)COc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185073 562050744 /nfs/dbraw/zinc/05/07/44/562050744.db2.gz FDXFYSXCGJORLT-OAQRXKCOSA-N 1 0 511.544 5.586 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1cccc(C#N)c1 ZINC000036184721 562050254 /nfs/dbraw/zinc/05/02/54/562050254.db2.gz IIHFOQZSZDWGAY-DEOSSOPVSA-N 1 0 515.702 5.849 1 30 KKEFRO CCCCCCCCCC(=O)O[C@@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271169 562053091 /nfs/dbraw/zinc/05/30/91/562053091.db2.gz IXQPQADYPIEKQC-BHVANESWSA-N 1 0 620.825 8.504 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000036284675 562053324 /nfs/dbraw/zinc/05/33/24/562053324.db2.gz WJCKGSXDUATLFL-JTHBVZDNSA-N 1 0 587.578 5.719 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N(C)CCO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324351 562055401 /nfs/dbraw/zinc/05/54/01/562055401.db2.gz FYOURDLECHXYOY-CSEYDVTNSA-N 1 0 564.542 5.638 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1 ZINC000036331732 562056932 /nfs/dbraw/zinc/05/69/32/562056932.db2.gz DKZSJUMKCSPYMB-FIRIVFDPSA-N 1 0 563.869 7.851 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)CSC1 ZINC000036331690 562056933 /nfs/dbraw/zinc/05/69/33/562056933.db2.gz LZUCXLYCBZGXKW-UHFFFAOYSA-O 1 0 605.950 8.799 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)CSC1 ZINC000036331687 562056934 /nfs/dbraw/zinc/05/69/34/562056934.db2.gz HWEQPXMBVBUMMS-UHFFFAOYSA-O 1 0 611.979 8.860 1 30 KKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351885 562059335 /nfs/dbraw/zinc/05/93/35/562059335.db2.gz HLFHVXOJWTYKGT-ZLZBJJAKSA-N 1 0 524.084 5.333 1 30 KKEFRO C[NH+]1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000036351849 562059401 /nfs/dbraw/zinc/05/94/01/562059401.db2.gz RZAHQOKAMIJMDX-RSYZWFLXSA-N 1 0 523.512 5.306 1 30 KKEFRO C[NH+]1CCN(CCCN(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000036351863 562059413 /nfs/dbraw/zinc/05/94/13/562059413.db2.gz LCYKKPVXQHCNOX-DUFKRMHYSA-N 1 0 540.609 5.157 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(C[NH+](C)C)cn4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858220 562061695 /nfs/dbraw/zinc/06/16/95/562061695.db2.gz ZRZFICFXWBONCR-UHFFFAOYSA-N 1 0 532.431 6.030 1 30 KKEFRO CC1=C(CCCCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000037858544 562062077 /nfs/dbraw/zinc/06/20/77/562062077.db2.gz JCXBGBYHJIAXJG-UHFFFAOYSA-N 1 0 681.874 6.671 1 30 KKEFRO CCCCCCCCS(=O)(=O)N(C)C[C@@H](CC[NH+]1CCC2(C[S@@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000038150238 562066266 /nfs/dbraw/zinc/06/62/66/562066266.db2.gz NDGZCXONAFXCEW-DZUVLVPSSA-N 1 0 627.744 7.244 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1scc[n+]1CC)C(C)=O)OC ZINC000038157213 562068503 /nfs/dbraw/zinc/06/85/03/562068503.db2.gz KTKOZBFWRJLCDK-GDLZYMKVSA-O 1 0 612.898 7.543 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCCCC[n+]2ccsc2)O1 ZINC000038157340 562068666 /nfs/dbraw/zinc/06/86/66/562068666.db2.gz MUXBEKADRMISDN-ROJLCIKYSA-N 1 0 538.903 9.396 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157337 562068676 /nfs/dbraw/zinc/06/86/76/562068676.db2.gz VTQHHPDGEJPTHQ-IGYGKHONSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157309 562068690 /nfs/dbraw/zinc/06/86/90/562068690.db2.gz OKVNGXKAPGFBQV-DGPALRBDSA-N 1 0 540.831 7.379 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157321 562068691 /nfs/dbraw/zinc/06/86/91/562068691.db2.gz KJZDYLVVJCYDBH-BHYZAODMSA-N 1 0 545.829 8.146 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)CCCCC[n+]2ccsc2)CO1 ZINC000038157370 562068775 /nfs/dbraw/zinc/06/87/75/562068775.db2.gz NVYLTIQWEFPKBU-ACHIHNKUSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)NCCc2cccc[n+]2CC)C1 ZINC000038157369 562068805 /nfs/dbraw/zinc/06/88/05/562068805.db2.gz WSNXKOMRLAJUES-VEEOACQBSA-O 1 0 533.818 7.166 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000038157357 562068827 /nfs/dbraw/zinc/06/88/27/562068827.db2.gz PZLMQARCVABTNH-XLJNKUFUSA-N 1 0 561.828 7.382 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157398 562068872 /nfs/dbraw/zinc/06/88/72/562068872.db2.gz DBAVXLWRIXGFKJ-CZNDPXEESA-N 1 0 591.854 7.499 1 30 KKEFRO CCCCCCCCCCCCCCCNOC(=O)C[C@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157405 562068876 /nfs/dbraw/zinc/06/88/76/562068876.db2.gz LSFGHEBAGKMABJ-SMCANUKXSA-N 1 0 592.798 5.750 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157429 562069015 /nfs/dbraw/zinc/06/90/15/562069015.db2.gz SXXLEEZODPFHAR-CWTKIQHKSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157491 562069140 /nfs/dbraw/zinc/06/91/40/562069140.db2.gz CDOHEJMGWWWRPF-LOYHVIPDSA-N 1 0 538.859 8.042 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157492 562069149 /nfs/dbraw/zinc/06/91/49/562069149.db2.gz CDOHEJMGWWWRPF-KYJUHHDHSA-N 1 0 538.859 8.042 1 30 KKEFRO N#Cc1cccc(-c2ccc(C(c3nc4cc(Cl)c(Cl)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157862 562069575 /nfs/dbraw/zinc/06/95/75/562069575.db2.gz MKNULTWZJGMRFO-UHFFFAOYSA-N 1 0 513.472 7.716 1 30 KKEFRO N#Cc1cccc(-c2ccc([C@H](CCc3nc4c(ccc(F)c4Cl)[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157878 562069752 /nfs/dbraw/zinc/06/97/52/562069752.db2.gz RAPFUDAFTSNEIN-PMERELPUSA-N 1 0 563.120 8.523 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158887 562070207 /nfs/dbraw/zinc/07/02/07/562070207.db2.gz XCSQJOYFKKJMQW-UHFFFAOYSA-N 1 0 579.912 8.490 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038158896 562070235 /nfs/dbraw/zinc/07/02/35/562070235.db2.gz RNTBZBGQZUWBRS-CONSDPRKSA-O 1 0 590.826 6.844 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158904 562070246 /nfs/dbraw/zinc/07/02/46/562070246.db2.gz MTJYOGLXNXTVJN-UHFFFAOYSA-O 1 0 622.937 8.200 1 30 KKEFRO CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1C)C(C)=O ZINC000038158906 562070297 /nfs/dbraw/zinc/07/02/97/562070297.db2.gz AVULVCHBIVXSDM-UHFFFAOYSA-O 1 0 578.815 6.610 1 30 KKEFRO CCCCCCCCCCCCCCOc1c(C)cc(CNC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C ZINC000038159111 562070300 /nfs/dbraw/zinc/07/03/00/562070300.db2.gz ZLWFFQCQPXCLPA-UHFFFAOYSA-O 1 0 563.872 9.019 1 30 KKEFRO CCCCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158905 562070320 /nfs/dbraw/zinc/07/03/20/562070320.db2.gz HCJBKDHNTNGYLZ-UHFFFAOYSA-N 1 0 531.846 9.301 1 30 KKEFRO 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+](Cc3ccccc3)[C@H]1[C@H]2C ZINC000042805424 562089205 /nfs/dbraw/zinc/08/92/05/562089205.db2.gz DQYFOYVDENZYRV-UJTDLHSNSA-N 1 0 513.766 7.513 1 30 KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@@H](Cc4cc(O)cc(NC[C@H](C)O)c4)NC(=[NH2+])NC)CC3)s2)s1 ZINC000085592327 560065865 /nfs/dbraw/zinc/06/58/65/560065865.db2.gz BPBBYSBMWHIQDR-UHFSXBOQSA-N 1 0 578.804 5.690 1 30 biogenic,in-vitro KKEFRO COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)c(Cc2c[nH+]c(N)cc2CCc2ccccc2)cc1O ZINC000085630687 560068223 /nfs/dbraw/zinc/06/82/23/560068223.db2.gz DTVCOLOOISDMRE-QZQOTICOSA-N 1 0 598.828 8.462 1 30 biogenic,in-vitro KKEFRO CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2c(cc(O)cc2CCCNC(N)=[NH2+])c1 ZINC000085630025 560068312 /nfs/dbraw/zinc/06/83/12/560068312.db2.gz IDEBZXINAAFXNP-ACMAXOTASA-N 1 0 517.670 5.498 1 30 biogenic,in-vitro KKEFRO C[NH2+]Cc1cc(O)cc2c1C[C@H]1C[C@@H](CCC(C)C)C[C@@H](C1)[C@@]13C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]4C(C)(C)O1)[C@@H]3C#CC2 ZINC000085543064 560071245 /nfs/dbraw/zinc/07/12/45/560071245.db2.gz NCDHBQCWXULBIV-HZGPMCLRSA-N 1 0 562.839 5.582 1 30 biogenic,in-vitro KKEFRO COC[C@H]1CC[C@@]2(C)O[C@@]34C[C@@]15CC[C@@H](CO)[C@@]([NH3+])([C@H]25)[C@@H]3C#CCc1cc(O)ccc1C[C@H]1C[C@H]4CC2(CCCC2)C1 ZINC000085542962 560071250 /nfs/dbraw/zinc/07/12/50/560071250.db2.gz QYHSRGGVAAHERV-IBRDGKOPSA-N 1 0 573.818 5.777 1 30 biogenic,in-vitro KKEFRO C=C(C)[C@@H]1[C@@H](c2cc(CC[NH+](C)C)ccc2OC)C=C(C)C[C@H]1c1cc(CC[N+](C)(C)[O-])ccc1OC ZINC000033830397 560088862 /nfs/dbraw/zinc/08/88/62/560088862.db2.gz HUPAPCVPQTYIST-VQCQPQSOSA-N 1 0 506.731 6.334 1 30 biogenic,in-vitro KKEFRO O[C@H](C[NH2+]C[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1)C(F)(F)F ZINC000043196020 562646747 /nfs/dbraw/zinc/64/67/47/562646747.db2.gz XNABLSIHRCFANC-YADHBBJMSA-N 1 0 504.421 5.420 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCC[N+](C)(C)C)OC(C)=O ZINC000043379743 562648094 /nfs/dbraw/zinc/64/80/94/562648094.db2.gz CYKGBXDYFFDMFY-LJAQVGFWSA-N 1 0 514.812 7.226 1 30 KKEFRO CCCCCCC[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000043562004 562649718 /nfs/dbraw/zinc/64/97/18/562649718.db2.gz PJQTYGPVOARZQL-UMSFTDKQSA-N 1 0 538.736 6.159 1 30 KKEFRO CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000043834112 562650936 /nfs/dbraw/zinc/65/09/36/562650936.db2.gz MVHWYCKJYJKCEP-UHFFFAOYSA-N 1 0 518.683 6.757 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[N@@H+]1CCC[C@H](c2ccccc2)CC1)c1ccc(F)cc1 ZINC000044221167 562652638 /nfs/dbraw/zinc/65/26/38/562652638.db2.gz LUXUTSSYKSKDDA-FIPFOOKPSA-N 1 0 580.588 7.923 1 30 KKEFRO O=C1c2cccc3cccc(c23)[C@]12[NH2+][C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044281168 562653042 /nfs/dbraw/zinc/65/30/42/562653042.db2.gz RBJAZOOXHYZDMX-SAOSFIDQSA-N 1 0 614.572 9.490 1 30 KKEFRO CN(C)C(=O)O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044388242 562656313 /nfs/dbraw/zinc/65/63/13/562656313.db2.gz YEIAMNOHYKXSFB-CTNGQTDRSA-N 1 0 566.058 5.587 1 30 KKEFRO CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000044404516 562656481 /nfs/dbraw/zinc/65/64/81/562656481.db2.gz IBILHHFHRZSQRD-BBDZAIBCSA-N 1 0 558.509 5.987 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4cn(CCO)c5ccccc45)CC3)cc2)cc1 ZINC000045188790 562658327 /nfs/dbraw/zinc/65/83/27/562658327.db2.gz CVKWCEUSDZNWDG-UHFFFAOYSA-N 1 0 520.677 5.562 1 30 KKEFRO C=CCc1ccc(C2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000045195981 562658911 /nfs/dbraw/zinc/65/89/11/562658911.db2.gz PQEDGLCRQOUFMD-UHFFFAOYSA-N 1 0 530.112 6.710 1 30 KKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(OC)cc3)[NH2+][C@@H](c3ccc(OC)cc3)[C@@H]2C)n1 ZINC000045283716 562660097 /nfs/dbraw/zinc/66/00/97/562660097.db2.gz GEYGVQZLVBDNCI-BNKODDHFSA-N 1 0 508.644 5.146 1 30 KKEFRO COc1cccc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)c1OC ZINC000045323578 562661143 /nfs/dbraw/zinc/66/11/43/562661143.db2.gz HJYBRLCKEGVZRX-NTCAYCPXSA-N 1 0 501.671 6.593 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4cn(CCCO)c5ccccc45)CC3)cc2)cc1 ZINC000045323706 562661150 /nfs/dbraw/zinc/66/11/50/562661150.db2.gz MFKUXEJLTUQHAX-UHFFFAOYSA-N 1 0 534.704 5.952 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC=C[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339201 562661544 /nfs/dbraw/zinc/66/15/44/562661544.db2.gz QVYPWFFWLVUYKN-FGZHOGPDSA-N 1 0 515.473 6.241 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCCC[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339433 562661595 /nfs/dbraw/zinc/66/15/95/562661595.db2.gz ZXVNENVDUDZJOX-FCHUYYIVSA-N 1 0 517.489 6.465 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCOCC4)cc3C2=O)cc1 ZINC000045358947 562662010 /nfs/dbraw/zinc/66/20/10/562662010.db2.gz KXGKXFKSSKOSEP-MWAVMZGNSA-N 1 0 510.678 5.632 1 30 KKEFRO CC[NH+](CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2 ZINC000045366306 562662077 /nfs/dbraw/zinc/66/20/77/562662077.db2.gz XZXLYGGNQBZOND-AWSUPERCSA-N 1 0 524.749 7.422 1 30 KKEFRO COc1ccccc1N1CCN(c2cccc3c2nc(-c2cncc(C#N)c2)n3CC[NH2+]Cc2ccccc2)CC1 ZINC000048308970 562663192 /nfs/dbraw/zinc/66/31/92/562663192.db2.gz RPQWVHSUFXQQCY-UHFFFAOYSA-N 1 0 543.675 5.095 1 30 KKEFRO CCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCCCNC(C)=O)[NH2+][C@]21c2ccccc2N(Cc2ccc(C(C)(C)C)cc2)C1=O ZINC000049604909 562665061 /nfs/dbraw/zinc/66/50/61/562665061.db2.gz PTYYCKAVMVESTQ-ZHSLTGLZSA-N 1 0 656.912 6.746 1 30 KKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)C1 ZINC000049605023 562665234 /nfs/dbraw/zinc/66/52/34/562665234.db2.gz FLAIAAOSWATEKX-OAQYLSRUSA-N 1 0 534.582 6.650 1 30 KKEFRO N#Cc1ccc(NC(=O)c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCCO[C@H]4CCCCO4)CCCC5)CC3)cc2)cc1 ZINC000049605265 562665609 /nfs/dbraw/zinc/66/56/09/562665609.db2.gz MPKUUHHYALIBHR-LHEWISCISA-N 1 0 678.874 7.001 1 30 KKEFRO N#Cc1ccc(NC(=O)c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCCO[C@@H]4CCCCO4)CCCC5)CC3)cc2)cc1 ZINC000049605264 562665616 /nfs/dbraw/zinc/66/56/16/562665616.db2.gz MPKUUHHYALIBHR-KXQOOQHDSA-N 1 0 678.874 7.001 1 30 KKEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc(Cl)c2c1CCCC2 ZINC000049625552 562666842 /nfs/dbraw/zinc/66/68/42/562666842.db2.gz TZDZHKBRXAMMSF-UHFFFAOYSA-N 1 0 556.150 7.156 1 30 KKEFRO Cc1cc(OCCC[N@H+]2CCCC[C@@H]2C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049626270 562667095 /nfs/dbraw/zinc/66/70/95/562667095.db2.gz TZLFDBMYRJBFKW-QFIPXVFZSA-N 1 0 594.539 7.065 1 30 KKEFRO N#CCOc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000049626275 562667122 /nfs/dbraw/zinc/66/71/22/562667122.db2.gz WYYKNUGMSGRWFK-UHFFFAOYSA-N 1 0 589.702 7.543 1 30 KKEFRO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4cccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)c4)c3)CC2)nc1 ZINC000049626868 562667411 /nfs/dbraw/zinc/66/74/11/562667411.db2.gz BYCZZYSZPSFYFF-UHFFFAOYSA-N 1 0 538.577 6.505 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000049627000 562667470 /nfs/dbraw/zinc/66/74/70/562667470.db2.gz YKDVTQCSDHOPAH-MHWRWJLKSA-N 1 0 616.674 8.625 1 30 KKEFRO CC[N@H+](CCNC(=NC(=O)c1ccccc1)Oc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000049694686 562669653 /nfs/dbraw/zinc/66/96/53/562669653.db2.gz BNVUKRIQSUQTEQ-UHFFFAOYSA-N 1 0 594.115 7.024 1 30 KKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CC[C@H](CNCC(F)(F)F)[NH2+]5)cc43)cc2Cl)c1 ZINC000049756011 562674744 /nfs/dbraw/zinc/67/47/44/562674744.db2.gz DTXGRVSXDMRPHD-TZIWHRDSSA-N 1 0 590.046 6.430 1 30 KKEFRO CCCCCCCCCCCCN1C(=O)c2cccc3c(NCCN4CC[NH+](C)CC4)ccc(c32)C1=O ZINC000049767247 562677513 /nfs/dbraw/zinc/67/75/13/562677513.db2.gz MDPZMHALCGZHRB-UHFFFAOYSA-N 1 0 506.735 6.016 1 30 KKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc21)c1ccccc1 ZINC000049767780 562677690 /nfs/dbraw/zinc/67/76/90/562677690.db2.gz SKOYWRWQJVQEOC-XHWIWGEHSA-N 1 0 527.686 6.802 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)CC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777038 562679518 /nfs/dbraw/zinc/67/95/18/562679518.db2.gz GQCOATKLTLZXLW-ONUIUJJFSA-N 1 0 588.701 6.195 1 30 KKEFRO CCN1CC[NH+](CC/C=C/c2ccc3c(c2)ncc(C#N)c3Nc2ccc(Sc3nccn3C)c(Cl)c2)CC1 ZINC000049877677 562690245 /nfs/dbraw/zinc/69/02/45/562690245.db2.gz OYAMULIHRWEUAR-GQCTYLIASA-N 1 0 558.155 6.429 1 30 KKEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCC[NH3+])C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O ZINC000049888780 562691449 /nfs/dbraw/zinc/69/14/49/562691449.db2.gz FWOGTQMIZDGHQD-LZHRMLJDSA-N 1 0 693.826 5.001 1 30 KKEFRO CC(=O)O[C@@H]1C=C2C[C@]34O[C@H]3C[C@]3(C)[C@@H]([C@H](C)[NH+](C)C)CC[C@@]3(C)[C@@H]4C[C@H](OC(C)=O)[C@H]2C(C)(C)[C@H]1NC(=O)c1ccccc1 ZINC000049899414 562693078 /nfs/dbraw/zinc/69/30/78/562693078.db2.gz QRARTDSIPPBUHA-LAQXXDHZSA-N 1 0 620.831 5.555 1 30 KKEFRO N#Cc1cccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)[C@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000049917751 562693852 /nfs/dbraw/zinc/69/38/52/562693852.db2.gz FYBMVFLFURRRMP-ZEQRLZLVSA-N 1 0 542.511 5.541 1 30 KKEFRO OCC1CC[NH+](Cc2cccc(C#Cc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)n2)CC1 ZINC000049918095 562694431 /nfs/dbraw/zinc/69/44/31/562694431.db2.gz CFJUYSRMZVYHHE-UHFFFAOYSA-N 1 0 614.146 6.806 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+][C@@H](C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053229152 562696620 /nfs/dbraw/zinc/69/66/20/562696620.db2.gz SCVMLTPOIKZIRV-NRFANRHFSA-N 1 0 531.582 5.107 1 30 KKEFRO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3cccc(C#N)c3)CC2)ncc1Br ZINC000053276472 562697091 /nfs/dbraw/zinc/69/70/91/562697091.db2.gz SVFUFLWHAVXRLA-UHFFFAOYSA-N 1 0 517.431 5.468 1 30 KKEFRO CC(=O)Nc1cccc(C2CC[NH+](CCCNc3nc4ccccc4n3Cc3cccc(C#N)c3)CC2)c1 ZINC000058576470 562699745 /nfs/dbraw/zinc/69/97/45/562699745.db2.gz SCDGTWMVTYRAIF-UHFFFAOYSA-N 1 0 506.654 5.596 1 30 KKEFRO CC[C@@H]1C[N@H+](CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@]12C=Cc1ccccc12 ZINC000058623831 562701138 /nfs/dbraw/zinc/70/11/38/562701138.db2.gz MIEZOKPKWGNDIY-VUGUGDOLSA-N 1 0 618.637 8.350 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CCC[C@@H]2CO)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064261551 562704627 /nfs/dbraw/zinc/70/46/27/562704627.db2.gz ZITAAGHESDRMMV-FVBUEAAESA-N 1 0 511.041 5.152 1 30 KKEFRO CC[NH+](CC)CCOc1nc2cc(NC(=O)c3ccc(C)cc3)ccc2nc1C#Cc1ccc(OC)cc1C ZINC000064548822 562707916 /nfs/dbraw/zinc/70/79/16/562707916.db2.gz OCFCDMYNSCNEJZ-UHFFFAOYSA-N 1 0 522.649 5.628 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064622097 562708894 /nfs/dbraw/zinc/70/88/94/562708894.db2.gz ZJYFGULMDNGEMN-QPEQYQDCSA-N 1 0 584.585 6.743 1 30 KKEFRO CCCCCCOc1ccc(C(=O)NCCC2CC[NH+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000064622086 562708903 /nfs/dbraw/zinc/70/89/03/562708903.db2.gz YKDVTQCSDHOPAH-YBEGLDIGSA-N 1 0 616.674 8.625 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc([C@@H](O)CC[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066077556 562710312 /nfs/dbraw/zinc/71/03/12/562710312.db2.gz FOYBKQDGIVBTPS-SANMLTNESA-N 1 0 520.555 5.939 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=[NH+][C@@H]1c1ccc(Br)cc1 ZINC000066156286 562713765 /nfs/dbraw/zinc/71/37/65/562713765.db2.gz BGGYGMBBCKWEPN-RUZDIDTESA-N 1 0 519.443 5.036 1 30 KKEFRO Cc1ccc(S(=O)(=O)n2c3ccccc3c(C#CCO[C@H]3CC[C@H]([NH3+])[C@H](C)O3)c2-c2ccccc2)cc1 ZINC000066263271 562715534 /nfs/dbraw/zinc/71/55/34/562715534.db2.gz PCJVWERVYCUPFJ-DETITRACSA-N 1 0 514.647 5.074 1 30 KKEFRO O=C(O[C@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122049 562724365 /nfs/dbraw/zinc/72/43/65/562724365.db2.gz MQEINKICQAEAMJ-UKILVPOCSA-N 1 0 614.678 5.267 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1 ZINC000072136872 562728194 /nfs/dbraw/zinc/72/81/94/562728194.db2.gz FXTAYCDVJNAKHY-UHFFFAOYSA-N 1 0 642.682 6.290 3 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(C#N)cc4)CC3)CC2)cc1 ZINC000072149469 562730081 /nfs/dbraw/zinc/73/00/81/562730081.db2.gz ONFDBGVUDMEWML-UHFFFAOYSA-N 1 0 686.807 7.153 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cccnc4F)CC3)CC2)cc1 ZINC000072149446 562730084 /nfs/dbraw/zinc/73/00/84/562730084.db2.gz XRKRXVCXVCJLJK-UHFFFAOYSA-N 1 0 680.775 6.815 1 30 KKEFRO C[NH+](C)CCN(C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181402 562732686 /nfs/dbraw/zinc/73/26/86/562732686.db2.gz MXFCSBWWRWTMCG-VXKWHMMOSA-N 1 0 702.540 7.489 1 30 KKEFRO C[NH+](C)CCN(C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181404 562732689 /nfs/dbraw/zinc/73/26/89/562732689.db2.gz MXFCSBWWRWTMCG-FGZHOGPDSA-N 1 0 702.540 7.489 1 30 KKEFRO C[NH+](C)CCN(C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181403 562732724 /nfs/dbraw/zinc/73/27/24/562732724.db2.gz MXFCSBWWRWTMCG-SZPZYZBQSA-N 1 0 702.540 7.489 1 30 KKEFRO CCCCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073169014 562734768 /nfs/dbraw/zinc/73/47/68/562734768.db2.gz QCDWZKNKEIEYII-QOEFJPBVSA-N 1 0 607.876 8.897 1 30 KKEFRO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH+](C)C)cc1 ZINC000073224718 562736740 /nfs/dbraw/zinc/73/67/40/562736740.db2.gz RRXSXSCXMPQLTP-UHFFFAOYSA-N 1 0 501.005 6.362 1 30 KKEFRO COc1ccc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CC[NH2+]CC3)cc2)cn1 ZINC000073240620 562736885 /nfs/dbraw/zinc/73/68/85/562736885.db2.gz RHRROJDGXFJBGI-UHFFFAOYSA-N 1 0 569.665 6.145 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000082157461 562740896 /nfs/dbraw/zinc/74/08/96/562740896.db2.gz IJASZWIFKOZCKV-HXUWFJFHSA-N 1 0 604.504 6.958 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCC[NH+]4CCCCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164893 562741280 /nfs/dbraw/zinc/74/12/80/562741280.db2.gz UZKSDHFJIIUOIS-MQSNAJSOSA-N 1 0 634.858 6.440 1 30 KKEFRO 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)OCCC[NH+]1CCCCC1)C4=O)C3=O ZINC000082164832 562741281 /nfs/dbraw/zinc/74/12/81/562741281.db2.gz CSIZKMXLDPOBKM-PQIHDOCZSA-N 1 0 753.977 8.574 1 30 KKEFRO C[NH+]1CCN(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 562749896 /nfs/dbraw/zinc/74/98/96/562749896.db2.gz YNADGIAXXBCSQT-MWLSYYOVSA-N 1 0 611.628 6.146 1 30 KKEFRO N#Cc1ccc(-c2ccc(C3=NO[C@@H](c4ccccc4-c4cncnc4)N3c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000084724597 562751176 /nfs/dbraw/zinc/75/11/76/562751176.db2.gz ZLCHYXMKVDHWGU-XIFFEERXSA-N 1 0 553.626 5.582 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)C[NH+](CCC)CCC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732110 562751773 /nfs/dbraw/zinc/75/17/73/562751773.db2.gz XZNSZFOZGVALPP-MTLDBKEKSA-N 1 0 647.948 6.343 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541433 562756112 /nfs/dbraw/zinc/75/61/12/562756112.db2.gz QZJRHSQLPCOJGA-AOFYLMAESA-N 1 0 741.601 6.715 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095541949 562756409 /nfs/dbraw/zinc/75/64/09/562756409.db2.gz PXOYMRRBWTYUBA-FSYKJDDGSA-N 1 0 740.573 5.818 1 30 KKEFRO COc1cccc(-c2ccccc2C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(N[C@H](CC[NH+](C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1 ZINC000095544839 562757903 /nfs/dbraw/zinc/75/79/03/562757903.db2.gz DGBYHJUCTVURMG-PGUFJCEWSA-N 1 0 809.027 7.811 1 30 KKEFRO C=CCN(C(=O)NCc1ccc(C(N)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544842 562757924 /nfs/dbraw/zinc/75/79/24/562757924.db2.gz HROBPSVSUBFHCQ-UHFFFAOYSA-N 1 0 813.412 6.220 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4c(Cl)ccc(S(N)(=O)=O)c4Cl)CC3)CC2)cc1 ZINC000095544879 562757997 /nfs/dbraw/zinc/75/79/97/562757997.db2.gz QLFOLEXPFWZUOS-UHFFFAOYSA-N 1 0 809.767 7.236 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545346 562758050 /nfs/dbraw/zinc/75/80/50/562758050.db2.gz DECOIPDSXHSLKC-UHFFFAOYSA-N 1 0 839.368 7.879 1 30 KKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095563151 562763929 /nfs/dbraw/zinc/76/39/29/562763929.db2.gz QEPWTEFGJCGTQB-UHFFFAOYSA-O 1 0 594.857 8.898 1 30 KKEFRO COC1=C(OC)C(=O)C(CCCCCCCCCC[NH+](Cc2ccccc2)Cc2ccccc2)=C(C)C1=O ZINC000095583327 562772884 /nfs/dbraw/zinc/77/28/84/562772884.db2.gz NDIDZGLVGFJXNQ-UHFFFAOYSA-N 1 0 517.710 7.172 1 30 KKEFRO C#CCOc1ccc(C(=O)Nc2cc3ccc(OC4CC[NH+](C)CC4)c(C)c3oc2=O)cc1CC=C(C)C ZINC000095585723 562773715 /nfs/dbraw/zinc/77/37/15/562773715.db2.gz JCRBEZBTQOUTPM-UHFFFAOYSA-N 1 0 514.622 5.347 1 30 KKEFRO 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)cc5c(c4O[C@]123)C=CC(C)(C)O5 ZINC000095587184 562774227 /nfs/dbraw/zinc/77/42/27/562774227.db2.gz IWBYPESBVYDSKU-VGVYAZIRSA-N 1 0 547.692 5.509 1 30 KKEFRO NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCc5cccnc5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095593711 562776332 /nfs/dbraw/zinc/77/63/32/562776332.db2.gz HZCOFZCUIMGIDW-UHFFFAOYSA-N 1 0 641.241 5.591 1 30 KKEFRO COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4ccnc4)c(OC)c3)C2=O)ccc1OCCCn1ccnc1 ZINC000095595002 562776576 /nfs/dbraw/zinc/77/65/76/562776576.db2.gz LPRITZZOJDLPEP-MKYUKRCKSA-N 1 0 568.674 5.865 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2n[nH]cc2c1 ZINC000095594908 562776608 /nfs/dbraw/zinc/77/66/08/562776608.db2.gz MEIGAGGFRISEMW-UHFFFAOYSA-N 1 0 531.582 5.290 1 30 KKEFRO CN(C/C(=N\OCCCNS(C)(=O)=O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095606188 562781964 /nfs/dbraw/zinc/78/19/64/562781964.db2.gz MQCWKTYZKLSDJX-MSDWPEOPSA-N 1 0 763.616 6.335 1 30 KKEFRO COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606830 562782453 /nfs/dbraw/zinc/78/24/53/562782453.db2.gz ODNXRXAXPHKAQQ-JGCGQSQUSA-N 1 0 761.967 6.753 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4N4CCOCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095612742 562785791 /nfs/dbraw/zinc/78/57/91/562785791.db2.gz ATBNCVGFQYBJBN-MGBGTMOVSA-N 1 0 788.009 5.972 1 30 KKEFRO CCNC(=O)Cn1c2ccccc2n(C2CC[NH+](CC[C@@H](/C(CN(CC)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)c1=O ZINC000095614431 562786594 /nfs/dbraw/zinc/78/65/94/562786594.db2.gz XTUKHLMHDAVVDE-HAWKBGDOSA-N 1 0 776.593 7.528 1 30 KKEFRO COc1ccc(C#Cc2cccc(-c3nc(C(=O)N[C@@H]4CC[N@H+](Cc5ccccc5)C4)cc4c3[C@@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095867175 562789821 /nfs/dbraw/zinc/78/98/21/562789821.db2.gz YTBOMPZNOCTSRG-DQUZMXRDSA-N 1 0 706.909 5.871 1 30 KKEFRO CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO ZINC000095867145 562789825 /nfs/dbraw/zinc/78/98/25/562789825.db2.gz VUKKQKWUKXUOKX-HZPSQHKISA-N 1 0 652.905 6.386 1 30 KKEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(C4CC[NH2+]CC4)cc2C3(F)F)cc1 ZINC000096270542 562793230 /nfs/dbraw/zinc/79/32/30/562793230.db2.gz OBUSIIKBWCHMIA-UHFFFAOYSA-N 1 0 587.630 7.043 1 30 KKEFRO COc1ccncc1-c1ccccc1CN1c2ccc(N3CC[NH2+]CC3)cc2Cc2cc(-c3ccc(C#N)cc3)oc2C1=O ZINC000096270544 562793231 /nfs/dbraw/zinc/79/32/31/562793231.db2.gz CSBGNVBFRVOCQG-UHFFFAOYSA-N 1 0 581.676 6.050 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302141 562796305 /nfs/dbraw/zinc/79/63/05/562796305.db2.gz XHJJDOWOWIVDLG-UUWRZZSWSA-N 1 0 803.451 8.226 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1[C@@H](c1ccccc1)c1ccc2oc3ccccc3c2c1 ZINC000096915820 562801123 /nfs/dbraw/zinc/80/11/23/562801123.db2.gz IDKUVPBQXXDHPY-DHUJRADRSA-N 1 0 507.613 7.657 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931408 562803257 /nfs/dbraw/zinc/80/32/57/562803257.db2.gz XMSCMGSFQFTUHZ-KAYWLYCHSA-N 1 0 502.567 5.350 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096933796 562803696 /nfs/dbraw/zinc/80/36/96/562803696.db2.gz XGUQGRIMPQZQHP-VZCXXUHHSA-N 1 0 573.781 6.841 1 30 KKEFRO C[N@@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934426 562803914 /nfs/dbraw/zinc/80/39/14/562803914.db2.gz ZKXRUYBBIZVVIO-WEWGFSBGSA-N 1 0 547.699 5.070 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCc3cc(F)ccc32)C1 ZINC000096937800 562804331 /nfs/dbraw/zinc/80/43/31/562804331.db2.gz PESAPWUXLOXUHU-PFATUAPWSA-N 1 0 530.528 6.952 1 30 KKEFRO CCCCCCCCCCCCc1c2c(ccc(OC)c2OC)cc2[n+]1CCc1cc3c(cc1-2)OCO3 ZINC000103168659 562814686 /nfs/dbraw/zinc/81/46/86/562814686.db2.gz KXMZQZLEFAAQHU-UHFFFAOYSA-N 1 0 504.691 7.560 1 30 KKEFRO CCCCCCCCCCCCCCCCCCc1c2c(ccc(OC)c2OC)cc2[n+]1CCc1cc3c(cc1-2)OCO3 ZINC000103169191 562814700 /nfs/dbraw/zinc/81/47/00/562814700.db2.gz KMKPQFXRYKBCCE-UHFFFAOYSA-N 1 0 588.853 9.900 1 30 KKEFRO CCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000103226620 562817831 /nfs/dbraw/zinc/81/78/31/562817831.db2.gz YLFBJNMJSUEVJK-KXYMVQBMSA-N 1 0 527.793 9.651 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3ccc(OCCC[NH+](C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000103228677 562817999 /nfs/dbraw/zinc/81/79/99/562817999.db2.gz OGODQKJBENIMOR-FMFFXOCNSA-N 1 0 550.656 5.861 1 30 KKEFRO Cc1cc(C)c(Nc2cc(NC3CC[NH+](Cc4ccc(S(N)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103241222 562819541 /nfs/dbraw/zinc/81/95/41/562819541.db2.gz QKJQNOAIQIBWTB-UHFFFAOYSA-N 1 0 596.761 5.485 1 30 KKEFRO COc1cccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5[nH+]c5c4CCCC5)ccc3C2=O)c1 ZINC000103248536 562820050 /nfs/dbraw/zinc/82/00/50/562820050.db2.gz IUDSOGKFUABNFH-YYADALCUSA-N 1 0 562.710 7.832 1 30 KKEFRO COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5ccc(Cl)cc5[nH+]c5c4CCCC5)ccc3C2=O)cc1 ZINC000103248545 562820053 /nfs/dbraw/zinc/82/00/53/562820053.db2.gz HQFRITYNDMDAOQ-HPNDGRJYSA-N 1 0 625.209 9.266 1 30 KKEFRO O=C1c2ccc(OCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)cc2OC/C1=C\c1ccc(Cl)cc1 ZINC000103248558 562820099 /nfs/dbraw/zinc/82/00/99/562820099.db2.gz JQKODBXTRUQWIX-NJNXFGOHSA-N 1 0 567.129 8.477 1 30 KKEFRO C[NH+]1CCN(c2ccc(N(C(=O)c3ccc(C(F)(F)F)cc3)c3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 ZINC000103269217 562822744 /nfs/dbraw/zinc/82/27/44/562822744.db2.gz HZWWCPLFNYEADZ-UHFFFAOYSA-N 1 0 601.633 5.527 1 30 KKEFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 ZINC000103280294 562823478 /nfs/dbraw/zinc/82/34/78/562823478.db2.gz HVEQMUMABXKDTO-UUWRZZSWSA-N 1 0 588.752 5.554 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2cc(Cl)ccc2c2ccc(Cl)cc2c1OC ZINC000105353978 562825191 /nfs/dbraw/zinc/82/51/91/562825191.db2.gz RDRRFTDSTOLOQW-LJAQVGFWSA-N 1 0 532.596 9.585 1 30 KKEFRO CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC1=[NH+]CCCCC1 ZINC000113479110 562826518 /nfs/dbraw/zinc/82/65/18/562826518.db2.gz OTJXFGAKILGNOI-IADYIPOJSA-N 1 0 511.614 5.658 1 30 KKEFRO CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC(=[NH2+])c1ccc(F)cc1 ZINC000113477140 562826525 /nfs/dbraw/zinc/82/65/25/562826525.db2.gz TTYNTOIEEQJTJV-SXBRIOAWSA-N 1 0 537.583 5.641 1 30 KKEFRO O[C@@H](C[NH2+][C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115424813 562828908 /nfs/dbraw/zinc/82/89/08/562828908.db2.gz XBROGAQWWPPLOD-XXBNENTESA-N 1 0 568.892 6.500 1 30 KKEFRO CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1 ZINC000118332120 562830235 /nfs/dbraw/zinc/83/02/35/562830235.db2.gz ZEXFVOBINXIULG-MCTNJXOGSA-N 1 0 625.895 6.702 1 30 KKEFRO OC1(C(F)(F)F)CC[NH+](CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1 ZINC000136918838 562831342 /nfs/dbraw/zinc/83/13/42/562831342.db2.gz VNXUKSFLBZQILZ-UHFFFAOYSA-N 1 0 500.948 5.570 1 30 KKEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCCCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148244510 562840694 /nfs/dbraw/zinc/84/06/94/562840694.db2.gz LFIRBBMGSZJGOD-UHFFFAOYSA-N 1 0 543.115 5.217 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150611688 562848494 /nfs/dbraw/zinc/84/84/94/562848494.db2.gz WOHMJNKGVJONJX-RVVODLCASA-N 1 0 720.904 7.281 1 30 KKEFRO COc1cc(C#CC(=O)O[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150611717 562848511 /nfs/dbraw/zinc/84/85/11/562848511.db2.gz URRSSYRSFVEQPP-VGSBBYIWSA-N 1 0 637.773 6.517 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)O[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC ZINC000150614219 562848774 /nfs/dbraw/zinc/84/87/74/562848774.db2.gz WOHMJNKGVJONJX-PSXGQTHKSA-N 1 0 720.904 7.281 1 30 KKEFRO C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000169302094 562853020 /nfs/dbraw/zinc/85/30/20/562853020.db2.gz LPYGEVVDKMRJEY-DOMHNJOFSA-N 1 0 570.354 7.701 1 30 KKEFRO COC1=C(OC)C(=O)C(CCCCCCCCCC[N@@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307497 562853808 /nfs/dbraw/zinc/85/38/08/562853808.db2.gz GGELCRADQUXOFN-UHFFFAOYSA-N 1 0 600.800 6.985 1 30 KKEFRO O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000169307385 562853811 /nfs/dbraw/zinc/85/38/11/562853811.db2.gz BNACBDPUWLMOSD-DPJYZDJMSA-N 1 0 603.788 6.300 1 30 KKEFRO C=C1C(=O)C(CCCCCCCCCC[N@@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C(=O)C1OC ZINC000169307499 562853820 /nfs/dbraw/zinc/85/38/20/562853820.db2.gz KOOSJFOLTKRWLJ-UHFFFAOYSA-N 1 0 584.801 7.401 1 30 KKEFRO CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(CC13CC4CC(CC(C4)C1)C3)N[C@@H](C)CCC[NH+](CC)CC)C2=O ZINC000169309221 562854257 /nfs/dbraw/zinc/85/42/57/562854257.db2.gz XXXJDPZVHFUABW-IQHBGCCNSA-N 1 0 585.830 5.063 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2cccc(Cl)c2cc2c(Cl)cccc21 ZINC000169336096 562859777 /nfs/dbraw/zinc/85/97/77/562859777.db2.gz RPMMHALQJMIUNV-GDLZYMKVSA-N 1 0 502.570 9.576 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2sccc21 ZINC000169336957 562859880 /nfs/dbraw/zinc/85/98/80/562859880.db2.gz LNWUBILKFXJXGP-HHHXNRCGSA-N 1 0 508.599 9.638 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2ccsc21 ZINC000169336883 562859885 /nfs/dbraw/zinc/85/98/85/562859885.db2.gz NSOGDXJUJAVNIS-MHZLTWQESA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2sccc21 ZINC000169336964 562859897 /nfs/dbraw/zinc/85/98/97/562859897.db2.gz AHAZSORXBVWRTN-MHZLTWQESA-N 1 0 518.605 9.093 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccsc2c2cc(C(F)(F)F)ccc21 ZINC000169336966 562859906 /nfs/dbraw/zinc/85/99/06/562859906.db2.gz OEMFODPWANSMJK-HHHXNRCGSA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337805 562860174 /nfs/dbraw/zinc/86/01/74/562860174.db2.gz OQEBPUWIMYCODW-MUUNZHRXSA-N 1 0 570.567 10.595 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccc(OC)cc21 ZINC000169338122 562860195 /nfs/dbraw/zinc/86/01/95/562860195.db2.gz RAVSBUXBQQULFL-UUWRZZSWSA-N 1 0 587.676 10.274 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2ccc3c4ccccc4cc(Br)c3c21 ZINC000169338036 562860197 /nfs/dbraw/zinc/86/01/97/562860197.db2.gz CLUURSNRGXBHEF-JGCGQSQUSA-N 1 0 562.636 10.185 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccncc2c2cc(Br)ccc21 ZINC000169338042 562860200 /nfs/dbraw/zinc/86/02/00/562860200.db2.gz WWPODPOCIWMIHH-GDLZYMKVSA-N 1 0 513.564 8.427 1 30 KKEFRO CCCCCCCCC[NH+](CCCCCCCCC)CC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338188 562860234 /nfs/dbraw/zinc/86/02/34/562860234.db2.gz WHPONARSFRMBSD-PGUFJCEWSA-N 1 0 639.809 12.257 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc21 ZINC000169339427 562860391 /nfs/dbraw/zinc/86/03/91/562860391.db2.gz SFLKDEPPEMVLLO-SSEXGKCCSA-N 1 0 591.472 9.794 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2ccccc21 ZINC000169339512 562860424 /nfs/dbraw/zinc/86/04/24/562860424.db2.gz DSAATZODMDFFII-PMERELPUSA-N 1 0 501.677 9.288 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(F)c2ccccc12 ZINC000169348952 562862379 /nfs/dbraw/zinc/86/23/79/562862379.db2.gz UVHGUYSARRYVMH-SGXNBDLFSA-N 1 0 650.647 8.020 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704488 562868989 /nfs/dbraw/zinc/86/89/89/562868989.db2.gz SPIHCIMUNAGKPZ-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1C[C@@H](O)C[N@@H+]1C ZINC000169710311 562870601 /nfs/dbraw/zinc/87/06/01/562870601.db2.gz MGJMZWXLGRKRAN-XLGCXCGNSA-N 1 0 599.091 5.436 1 30 KKEFRO C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(C(=O)[C@@H]6CCCN6C(=O)c6cccc7ccccc76)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909829 562872615 /nfs/dbraw/zinc/87/26/15/562872615.db2.gz IEYQEDRQRIFWJZ-CPLAYNMYSA-N 1 0 651.892 5.335 1 30 KKEFRO CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000198685859 562872847 /nfs/dbraw/zinc/87/28/47/562872847.db2.gz TZEAMANOEIDNTF-QHKNHCAJSA-N 1 0 599.801 5.204 1 30 KKEFRO Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(N)=[NH2+])C(N)=O)C[C@@H]2C)c1 ZINC000202671920 562873755 /nfs/dbraw/zinc/87/37/55/562873755.db2.gz UQVCYLRXNFFGEG-JKFCTSDTSA-N 1 0 658.807 5.235 1 30 KKEFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105526 562874957 /nfs/dbraw/zinc/87/49/57/562874957.db2.gz JXHRDCVCWWSSDS-ANYBSYGZSA-N 1 0 570.740 5.773 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000253679946 562882821 /nfs/dbraw/zinc/88/28/21/562882821.db2.gz WJCKGSXDUATLFL-GGAORHGYSA-N 1 0 587.578 5.719 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12 ZINC000299850686 562890658 /nfs/dbraw/zinc/89/06/58/562890658.db2.gz CSLXWXSYBCBLKZ-UHFFFAOYSA-N 1 0 731.824 5.707 1 30 KKEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12 ZINC000299851974 562890798 /nfs/dbraw/zinc/89/07/98/562890798.db2.gz LNLJMGHNVYZKPU-UHFFFAOYSA-N 1 0 616.692 5.250 1 30 KKEFRO C[C@@H]1Cc2ccccc2C2(CC[NH+](CC[C@@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1 ZINC000473110517 562898516 /nfs/dbraw/zinc/89/85/16/562898516.db2.gz WMUZVSBPEOTIEE-LYZGTLIUSA-N 1 0 622.625 7.606 1 30 KKEFRO CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(CC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000473134910 562900585 /nfs/dbraw/zinc/90/05/85/562900585.db2.gz DGULRYKTCHEJJV-UHFFFAOYSA-N 1 0 613.843 8.416 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccccc2)cc1F ZINC000653696830 562907008 /nfs/dbraw/zinc/90/70/08/562907008.db2.gz GTSTUQXPWWILDI-FADJLKOXSA-N 1 0 587.721 6.750 1 30 KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CC[NH+](C)C)c1ccc(Br)cc1 ZINC000653697842 562907139 /nfs/dbraw/zinc/90/71/39/562907139.db2.gz TXZGGVBUNOVBHL-PSXMRANNSA-N 1 0 638.606 7.647 1 30 KKEFRO Cc1c2cc(C#N)n(Cc3cn[nH]c3)c2cc(O)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653733702 562909535 /nfs/dbraw/zinc/90/95/35/562909535.db2.gz MJIOPEYNMSKHNT-UHFFFAOYSA-N 1 0 580.640 5.484 1 30 KKEFRO Cc1c2cc(C#N)n(Cc3cn[nH]n3)c2ccc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737445 562909764 /nfs/dbraw/zinc/90/97/64/562909764.db2.gz YJMQZRJEJVTXJE-UHFFFAOYSA-N 1 0 565.629 5.174 1 30 KKEFRO COc1cc2c(cc(C#N)n2Cc2cn[nH]n2)c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653738942 562909977 /nfs/dbraw/zinc/90/99/77/562909977.db2.gz YPEBLSPIUFKGDE-UHFFFAOYSA-N 1 0 595.655 5.182 1 30 KKEFRO COc1c(Br)cc(C/C(=N\OCc2ccccc2)C(=O)NCC[NH2+]CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/OCc2ccccc2)cc1Br ZINC000653739156 562910028 /nfs/dbraw/zinc/91/00/28/562910028.db2.gz JRMHYCKFCCCQQA-LFDKMKOQSA-N 1 0 981.375 7.507 1 30 KKEFRO Cc1n(CC(=O)c2ccc3ccccc3c2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653783770 562912238 /nfs/dbraw/zinc/91/22/38/562912238.db2.gz NNBMDATTXUDJHG-HEVIKAOCSA-N 1 0 529.664 5.239 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(C)[C@H]13)cn2CC(=O)c1ccc2ccccc2c1 ZINC000653783689 562912243 /nfs/dbraw/zinc/91/22/43/562912243.db2.gz JYUDJYHBBVDYFQ-VSJLXWSYSA-N 1 0 543.691 5.548 1 30 KKEFRO C[C@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791922 562912713 /nfs/dbraw/zinc/91/27/13/562912713.db2.gz LVASNZNBASBDIK-ZESVVUHVSA-N 1 0 591.735 6.501 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791994 562912720 /nfs/dbraw/zinc/91/27/20/562912720.db2.gz WKSVJMPJWWICPU-PXLJZGITSA-N 1 0 620.571 6.111 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(Cc4ccccc4)[C@H]13)cn2CC(=O)c1ccccc1 ZINC000653792852 562912752 /nfs/dbraw/zinc/91/27/52/562912752.db2.gz BMBWCLXWMGWVOT-PQQNNWGCSA-N 1 0 569.729 5.965 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@]3(C)c4ccccc4N(Cc4ccccc4)[C@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653792982 562912787 /nfs/dbraw/zinc/91/27/87/562912787.db2.gz VPEDJYDXWYLXJH-PQQNNWGCSA-N 1 0 648.625 6.728 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCc3cccc4ccccc43)cc21 ZINC000653844318 562915069 /nfs/dbraw/zinc/91/50/69/562915069.db2.gz RQLIAFKQNIIAMZ-UHFFFAOYSA-N 1 0 532.728 6.656 1 30 KKEFRO C[NH+](C)CCCN1c2ccccc2CCc2ccc(C#CCOSCc3cccc4ccccc43)cc21 ZINC000653849307 562915408 /nfs/dbraw/zinc/91/54/08/562915408.db2.gz RZUABGMPSLZUPK-UHFFFAOYSA-N 1 0 506.715 7.245 1 30 KKEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCCCCCCO)c2ccc3ccc(CC=O)cc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510164 565134325 /nfs/dbraw/zinc/13/43/25/565134325.db2.gz ZAOUTEGMIJVHQO-KJKVGTDTSA-N 1 0 628.838 6.230 1 30 biogenic,in-vitro KKEFRO CC[NH2+]C[C@@H]1CCC[C@@](c2ccc(O)c(O)c2)([C@@H]2CC#C[C@H](Cc3ccccc3)[C@H](c3ccc(O)c(OC)c3)CC(=O)C[C@@H]2O)C1 ZINC000085626103 565159490 /nfs/dbraw/zinc/15/94/90/565159490.db2.gz QCHVUFIYKSUOJM-ALZHUIJISA-N 1 0 625.806 6.226 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)C[C@H]1[C@@]23C=C[C@@H]4C#CC[C@H]([C@]56C=CC=C[C@H]5CCC6)C/C=C(\OC2=O)[C@@]3(C4)[C@]12OC(=O)c1c2cccc1CCC[NH3+] ZINC000103572868 565197416 /nfs/dbraw/zinc/19/74/16/565197416.db2.gz XVQIYHLTKAJZQT-JIKUUXSHSA-N 1 0 603.803 7.325 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3cc4ccc(O)c5c4c(c3)CC[C@@H]5C#CO2)c1 ZINC000150347074 565201959 /nfs/dbraw/zinc/20/19/59/565201959.db2.gz VGGIZSOEFMAREH-JJQXXVEZSA-N 1 0 687.881 8.564 1 30 biogenic,in-vitro KKEFRO [NH3+]CCCc1cccc2c1C(=O)O[C@@]21[C@@H](CCC2CCCCC2)[C@@]23C=C[C@@H]4C#CC[C@H](C[C@@H]5CCC[C@@H]6C=CC=C[C@H]65)CC=C(OC2=O)[C@]31C4 ZINC000150359655 565204078 /nfs/dbraw/zinc/20/40/78/565204078.db2.gz XTWXICNKBBHEMG-RTQDEFAPSA-N 1 0 671.922 8.886 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495394 574412999 /nfs/dbraw/zinc/41/29/99/574412999.db2.gz BZZQDUJJXJCFBF-NEUIDCEGSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495397 574413001 /nfs/dbraw/zinc/41/30/01/574413001.db2.gz BZZQDUJJXJCFBF-ZVNPSMAYSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000015906408 717112415 /nfs/dbraw/zinc/11/24/15/717112415.db2.gz AZYVKUFRFDZGKF-HACFFXFTSA-N 1 0 512.432 6.287 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000038158721 717125684 /nfs/dbraw/zinc/12/56/84/717125684.db2.gz UFLVISHTIIZQJD-DHXCSBGKSA-N 1 0 527.773 7.483 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc21 ZINC000058574765 717131129 /nfs/dbraw/zinc/13/11/29/717131129.db2.gz CQZNDGKDAYNCFX-CEGCISLVSA-N 1 0 647.924 9.716 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc21 ZINC000253849586 717168562 /nfs/dbraw/zinc/16/85/62/717168562.db2.gz CQZNDGKDAYNCFX-LJZBCVILSA-N 1 0 647.924 9.716 1 30 KKEFRO C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]CCCC(C)C)c4)c3)(C1(C)C)[C@@]2(O)OC ZINC000085546274 291896321 /nfs/dbraw/zinc/89/63/21/291896321.db2.gz JRXUDVNLVOWJPS-VYFZJAHRSA-N 1 0 549.752 5.633 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC([C@H](Cc4cccc(O)c4)NC(=[NH2+])NC4CCCCC4)CC3)s2)s1 ZINC000085592347 291898009 /nfs/dbraw/zinc/89/80/09/291898009.db2.gz UKOALCCVGARUJK-ZWGPAORLSA-N 1 0 573.828 7.601 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])C[C@H]1C=C3[C@@H](c4cccc(O)c4)C[C@@H](C)C[C@@]34CC[C@@H](OC)[C@@H]1[C@@H]24 ZINC000085624837 291918901 /nfs/dbraw/zinc/91/89/01/291918901.db2.gz CJZIWXKQNNXOHQ-ILTQZYIBSA-N 1 0 733.994 8.329 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])CC[C@H]1[C@H](OC)CC[C@H](CC(C)C)[C@H]21 ZINC000085624963 291918922 /nfs/dbraw/zinc/91/89/22/291918922.db2.gz ZIZGMCMLBAWMOA-RTHCQAIGSA-N 1 0 605.864 6.920 1 30 biogenic,in-vitro KKEFRO COc1cc(O)cc2c1-c1ccc3c4c1[C@]1(CC[C@H](C1)Cc1ccc(N)nc1C#CCc1cc(O)c(OCC[NH2+]C5CCCCC5)cc1[C@@H](O4)[C@H]3COC(C)=O)C2 ZINC000085568304 291971919 /nfs/dbraw/zinc/97/19/19/291971919.db2.gz AWYHRKLFTUSPSE-IFNFOSELSA-N 1 0 769.939 7.576 1 30 biogenic,in-vitro KKEFRO COc1cc(O)cc2c1-c1ccc3c4c1[C@]1(CC[C@H](C1)Cc1ccc(N)nc1C#CCc1cc(O)c(OCC[NH2+]C5CCCC5)cc1[C@@H](O4)[C@H]3COC(C)=O)C2 ZINC000085568312 291971921 /nfs/dbraw/zinc/97/19/21/291971921.db2.gz ZVSMRYCAZPIAQW-MSBHZAJMSA-N 1 0 755.912 7.186 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4[C@@H](Cc4ccccc4)C#CO2)c3)c1 ZINC000085596069 517311841 /nfs/dbraw/zinc/31/18/41/517311841.db2.gz PKEJBDCYNHYCMO-QHIUNZLJSA-N 1 0 751.968 9.651 1 30 biogenic,in-vitro KKEFRO CCC[NH+](CC#CCCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCC ZINC000003802105 561682531 /nfs/dbraw/zinc/68/25/31/561682531.db2.gz KTCZWLKPRQGJMD-UHFFFAOYSA-N 1 0 511.822 7.249 1 30 KKEFRO CC(C)[NH+]1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000003933468 561688056 /nfs/dbraw/zinc/68/80/56/561688056.db2.gz AIHWMRGISSLYBL-UHFFFAOYSA-N 1 0 547.530 6.728 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](C3CCCCCC3)CC2)c1 ZINC000003933466 561688079 /nfs/dbraw/zinc/68/80/79/561688079.db2.gz PAZGXQHSZSTTJP-UHFFFAOYSA-N 1 0 601.622 8.043 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCC4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000003948739 561690160 /nfs/dbraw/zinc/69/01/60/561690160.db2.gz QXWCRBMAGJJKTO-UHFFFAOYSA-N 1 0 529.468 6.675 1 30 KKEFRO N#Cc1ccc(C[N@H+]2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1 ZINC000003956109 561690907 /nfs/dbraw/zinc/69/09/07/561690907.db2.gz YBPKVRYVDCLJDO-UHFFFAOYSA-N 1 0 509.494 6.114 1 30 KKEFRO CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CC[N@@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035756 561704843 /nfs/dbraw/zinc/70/48/43/561704843.db2.gz MRTIEDLPTXQBSF-DTIBNGPASA-N 1 0 718.895 7.862 1 30 KKEFRO C=CCCCCCCOCCCCCCO[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1 ZINC000013450331 561713385 /nfs/dbraw/zinc/71/33/85/561713385.db2.gz DPVGNNROFWTLBF-LMSSTIIKSA-N 1 0 533.730 5.572 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/O)c3ccc(Br)cc3)CC2)CC1 ZINC000013474987 561714611 /nfs/dbraw/zinc/71/46/11/561714611.db2.gz KCYWZQVQSDYWBO-XLVZBRSZSA-N 1 0 512.492 5.651 1 30 KKEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1cccc(F)c1)Nc1ccccc1 ZINC000013489680 561715971 /nfs/dbraw/zinc/71/59/71/561715971.db2.gz WXQHHWNBEINPKT-IZLXSDGUSA-N 1 0 531.701 5.325 1 30 KKEFRO COc1cc(C(C)=O)ccc1OCCC[N@@H+]1CC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825003 561732848 /nfs/dbraw/zinc/73/28/48/561732848.db2.gz UOQLSPFWTCFDKF-RUZDIDTESA-N 1 0 504.577 5.777 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCC[n+]2cccc3ccccc32)O1 ZINC000014089837 561736330 /nfs/dbraw/zinc/73/63/30/561736330.db2.gz SLYVAOXOXMLXLZ-PUDHBBIYSA-N 1 0 554.880 9.707 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014096096 561736451 /nfs/dbraw/zinc/73/64/51/561736451.db2.gz WBEIXRDNJAEXPP-CONSDPRKSA-N 1 0 547.801 7.135 1 30 KKEFRO C[C@H](Oc1c(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O ZINC000014176901 561737306 /nfs/dbraw/zinc/73/73/06/561737306.db2.gz PPOQZHHNRPBYRF-VWLOTQADSA-N 1 0 578.757 5.746 1 30 KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000014191798 561737602 /nfs/dbraw/zinc/73/76/02/561737602.db2.gz XNQJWPUOMWMKRZ-DHUJRADRSA-N 1 0 601.622 8.115 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236227 561738200 /nfs/dbraw/zinc/73/82/00/561738200.db2.gz NUXWOIMONMWDJY-ZWXJPIIXSA-N 1 0 545.829 8.288 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243687 561738382 /nfs/dbraw/zinc/73/83/82/561738382.db2.gz GNAZCLJLKVOHCZ-IOWSJCHKSA-N 1 0 563.800 6.719 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243619 561738393 /nfs/dbraw/zinc/73/83/93/561738393.db2.gz UWHSIAYBLOPFRW-CONSDPRKSA-N 1 0 563.800 6.719 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc4cc(OCC[NH+]5CCC(O)CC5)c(OC)cc4cc32)c(Cl)cc1C ZINC000014945446 561743164 /nfs/dbraw/zinc/74/31/64/561743164.db2.gz RPEJFDATCICOSJ-UHFFFAOYSA-N 1 0 547.055 5.818 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577469 561756646 /nfs/dbraw/zinc/75/66/46/561756646.db2.gz KXRSPKFRCJVEGW-SPDLUSOKSA-N 1 0 610.723 9.933 3 30 aggregator KKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938779 561760813 /nfs/dbraw/zinc/76/08/13/561760813.db2.gz YDAKKQICDQDIOC-BIWUZHOCSA-N 1 0 505.747 6.408 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCN(C)CC5)s4)ccc32)c(Cl)cc1Cl ZINC000023357865 561761749 /nfs/dbraw/zinc/76/17/49/561761749.db2.gz JIHWYZNENLBYIH-UHFFFAOYSA-N 1 0 538.504 6.641 1 30 KKEFRO C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](COC(=O)N(C)c2ccccc2)cn1)c1cc(F)ccc1F ZINC000026146971 561767339 /nfs/dbraw/zinc/76/73/39/561767339.db2.gz IVTWGNIECLXYPI-JCOAXYOVSA-N 1 0 601.659 5.366 1 30 KKEFRO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)/C=C/c2cccc(-c3ccc(C)cc3)c2)cc1 ZINC000026171182 561769993 /nfs/dbraw/zinc/76/99/93/561769993.db2.gz JONICLMPWCXBSY-PTGBLXJZSA-O 1 0 528.741 10.232 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258655 561775310 /nfs/dbraw/zinc/77/53/10/561775310.db2.gz AZJXZOMJEDHZHJ-WJBIHPIRSA-N 1 0 699.507 6.127 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260643 561775474 /nfs/dbraw/zinc/77/54/74/561775474.db2.gz JRRLDSSCWZFHKN-JGCGQSQUSA-N 1 0 552.781 7.124 1 30 KKEFRO COc1ccc([C@@](C#N)(CCCCCCCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263607 561775872 /nfs/dbraw/zinc/77/58/72/561775872.db2.gz IZEJYKHRRCVIEM-KDXMTYKHSA-N 1 0 644.922 9.500 1 30 KKEFRO COc1cc2c(cc1O)C[N@H+](CCCCC[C@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265235 561776175 /nfs/dbraw/zinc/77/61/75/561776175.db2.gz OWGYKOSLGHUKQB-WJOKGBTCSA-N 1 0 538.754 6.821 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026390550 561785696 /nfs/dbraw/zinc/78/56/96/561785696.db2.gz MSMBJZMONMUMMG-LNKYELFASA-N 1 0 727.574 6.325 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394050 561786367 /nfs/dbraw/zinc/78/63/67/561786367.db2.gz CBVMBZMUENWLBJ-CLGWIKJLSA-N 1 0 713.547 5.935 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396901 561787303 /nfs/dbraw/zinc/78/73/03/561787303.db2.gz JBKANADLNPFWIK-FLMHUIBVSA-N 1 0 739.629 8.133 1 30 KKEFRO CCOCCCNC(=O)CN1CC[NH+](CC[C@@H](/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026401928 561788672 /nfs/dbraw/zinc/78/86/72/561788672.db2.gz PDGGHHMVDHHHGY-JOYRINLYSA-N 1 0 729.590 6.884 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026403393 561789074 /nfs/dbraw/zinc/78/90/74/561789074.db2.gz XUGHCVWAIHDURA-KADXFBGESA-N 1 0 734.556 7.736 1 30 KKEFRO CC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000026579262 561804272 /nfs/dbraw/zinc/80/42/72/561804272.db2.gz FOGMNVRCPAJQDZ-PGUFJCEWSA-N 1 0 591.752 5.828 1 30 KKEFRO CC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026579492 561804795 /nfs/dbraw/zinc/80/47/95/561804795.db2.gz SCZDZQFTMOOIDO-UMSFTDKQSA-N 1 0 592.740 6.007 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(CC#N)cc2ccccc21 ZINC000026674104 561813327 /nfs/dbraw/zinc/81/33/27/561813327.db2.gz XGUAEFZWIFYFEW-GGPUOWEFSA-N 1 0 646.684 8.076 1 30 KKEFRO CN(C)C(=O)n1cc(/C(=N/OCC[NH+](C)C)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000026740592 561818016 /nfs/dbraw/zinc/81/80/16/561818016.db2.gz IKUVLHPTCPSEIE-ZWWQSBRASA-N 1 0 596.732 6.298 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cnc(-c3ccccc3)c2)c2ccccc2)CC1 ZINC000026831110 561822941 /nfs/dbraw/zinc/82/29/41/561822941.db2.gz MEKPEYUUFGBTLQ-WJOKGBTCSA-N 1 0 593.728 6.921 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cnc(Cl)c2Cl)c2ccccc2)CC1 ZINC000026833170 561823422 /nfs/dbraw/zinc/82/34/22/561823422.db2.gz DWDIGKPVUXYARC-DEOSSOPVSA-N 1 0 586.520 6.561 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cnc(CC#N)c2)c2ccccc2)CC1 ZINC000026839550 561825413 /nfs/dbraw/zinc/82/54/13/561825413.db2.gz JYWFXOWFPAQUHZ-HHHXNRCGSA-N 1 0 556.667 5.320 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@](C)(c2ccccc2)[C@@H]2c3ccccc3C(=O)N2CC)CC1 ZINC000026840702 561825724 /nfs/dbraw/zinc/82/57/24/561825724.db2.gz YWKWFKXQGRARAD-JUKUECOXSA-N 1 0 610.755 6.749 1 30 KKEFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N/OCc3ccccc3)c3ccc(Br)cc3)CC2)CC1 ZINC000026847811 561826741 /nfs/dbraw/zinc/82/67/41/561826741.db2.gz HUNRBJJETGRXCS-WIKZRCHHSA-N 1 0 602.617 7.394 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083081 561835410 /nfs/dbraw/zinc/83/54/10/561835410.db2.gz KVDRSZMCONOASG-WGGIXONOSA-N 1 0 599.289 6.543 1 30 KKEFRO CC[NH+](CC)CCCCCCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084203 561835773 /nfs/dbraw/zinc/83/57/73/561835773.db2.gz ORTNCGHUWCNYSF-NJMLIAEBSA-N 1 0 560.104 8.012 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084111 561835845 /nfs/dbraw/zinc/83/58/45/561835845.db2.gz XVEKKCWHXJKEBY-PGSWWORTSA-N 1 0 532.943 7.518 1 30 KKEFRO O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCC[NH+]1CCCC1)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027090999 561837171 /nfs/dbraw/zinc/83/71/71/561837171.db2.gz CPSACBPLLJEWNU-RWGYWVCDSA-N 1 0 502.873 6.493 1 30 KKEFRO N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(C(=[NH2+])NO)c3)[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@H]2CCc2ccc(F)c(F)c2)c1 ZINC000027093908 561837702 /nfs/dbraw/zinc/83/77/02/561837702.db2.gz JOOIRGLUJVFIDO-XWHIBYANSA-N 1 0 678.687 5.053 1 30 KKEFRO CC[NH+](CC)CCO/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099671 561838476 /nfs/dbraw/zinc/83/84/76/561838476.db2.gz JNNXNBLIENMIHA-QWGNJLLNSA-N 1 0 522.860 5.992 1 30 KKEFRO COC(=O)c1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1 ZINC000027317128 561851922 /nfs/dbraw/zinc/85/19/22/561851922.db2.gz OJHOSFTWQCXDFZ-HKQAIFFLSA-N 1 0 690.693 7.668 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027318781 561852182 /nfs/dbraw/zinc/85/21/82/561852182.db2.gz XAMIAUFGVKHFQZ-MOADPPEFSA-N 1 0 648.656 7.587 1 30 KKEFRO CN(C)C(=O)C1(N2CCCCC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027327591 561853883 /nfs/dbraw/zinc/85/38/83/561853883.db2.gz KJEKADQOLIQZIA-MUUNZHRXSA-N 1 0 662.662 6.199 1 30 KKEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3Cc4ccccc4Cc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027331223 561854986 /nfs/dbraw/zinc/85/49/86/561854986.db2.gz JKCIMYUANKCSAN-AREMUKBSSA-N 1 0 519.697 5.099 1 30 KKEFRO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027407821 561855874 /nfs/dbraw/zinc/85/58/74/561855874.db2.gz CVOBQYJEMLBSKG-UHFFFAOYSA-N 1 0 593.659 5.082 1 30 KKEFRO C[C@@H](O[C@@H]1OCCN(Cc2n[nH]nc2CN(C)C)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027440852 561860720 /nfs/dbraw/zinc/86/07/20/561860720.db2.gz USRYEHHMJIRICK-BDJFWFNGSA-N 1 0 575.529 5.720 1 30 KKEFRO CC(C)C1CC[NH+](C2CCN([C@@H](C/C=C/Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccc(F)c3)CC2)CC1 ZINC000027517470 561861204 /nfs/dbraw/zinc/86/12/04/561861204.db2.gz JRZLUVGKYNJNEN-RXRJIKADSA-N 1 0 584.664 8.926 1 30 KKEFRO Cc1c(F)cccc1[C@H](CN(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000027518058 561861848 /nfs/dbraw/zinc/86/18/48/561861848.db2.gz PNZHOGAGCLLDMM-MHZLTWQESA-N 1 0 587.624 6.864 1 30 KKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000027523837 561865331 /nfs/dbraw/zinc/86/53/31/561865331.db2.gz VTHWQYXBJYENPF-MUUNZHRXSA-N 1 0 557.081 7.538 1 30 KKEFRO C=CC[C@H]1CCCN(CC2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000027550054 561867730 /nfs/dbraw/zinc/86/77/30/561867730.db2.gz BCZOCLLNEUBFJV-AIKQWJCASA-N 1 0 736.625 9.251 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553657 561868765 /nfs/dbraw/zinc/86/87/65/561868765.db2.gz HLLXSXCPLYJSSX-DKILBFSYSA-N 1 0 670.522 7.255 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555336 561869366 /nfs/dbraw/zinc/86/93/66/561869366.db2.gz HTZLLODPNQCCEG-ZHIUHAEGSA-N 1 0 682.533 8.058 1 30 KKEFRO OCCC[NH2+]CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(CN(Cc2cccc(F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000027843374 561885286 /nfs/dbraw/zinc/88/52/86/561885286.db2.gz OQRSMMVPVNKANQ-UHFFFAOYSA-N 1 0 662.694 7.435 1 30 KKEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877509 561888771 /nfs/dbraw/zinc/88/87/71/561888771.db2.gz XDXQZGILJBYQMV-MUUNZHRXSA-N 1 0 530.459 5.353 1 30 KKEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877516 561888788 /nfs/dbraw/zinc/88/87/88/561888788.db2.gz XDXQZGILJBYQMV-NDEPHWFRSA-N 1 0 530.459 5.353 1 30 KKEFRO CN(C/C(=N\OCCCn1ccnc1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896348 561890264 /nfs/dbraw/zinc/89/02/64/561890264.db2.gz IILGQXXXFXWYDL-ZYMAJTIOSA-N 1 0 736.572 7.682 1 30 KKEFRO N#CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027900225 561890893 /nfs/dbraw/zinc/89/08/93/561890893.db2.gz ZVNSPAYDPDXAER-BVZFTRBUSA-N 1 0 688.496 8.559 1 30 KKEFRO CN(C/C(=N\OCCC[S@@](C)=O)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903902 561891293 /nfs/dbraw/zinc/89/12/93/561891293.db2.gz VWROPOCOVOHGMQ-WWDDGBGRSA-N 1 0 732.602 7.164 1 30 KKEFRO OCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027979507 561891425 /nfs/dbraw/zinc/89/14/25/561891425.db2.gz IZLWIMJQGROQDC-DLQAREQWSA-N 1 0 707.539 8.070 1 30 KKEFRO CCn1nc(Cc2ccc(C#N)cc2)cc1C1CC[NH+](C[C@H]2C[N@@H+]([C@@H](C(=O)[O-])C(C)C)C[C@@H]2c2cccc(F)c2)CC1 ZINC000028020497 561898389 /nfs/dbraw/zinc/89/83/89/561898389.db2.gz UTVKHQZZUQTDQT-HTGHOQDLSA-N 1 0 571.741 5.509 1 30 KKEFRO N#Cc1ccc(-c2ccc([C@@H](CC[NH2+]C3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000028102588 561901820 /nfs/dbraw/zinc/90/18/20/561901820.db2.gz HFILRXVROWPKNX-DEOSSOPVSA-N 1 0 521.492 7.360 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4OC)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124409 561904796 /nfs/dbraw/zinc/90/47/96/561904796.db2.gz YBXSDKSXXVAXIS-DHZHZOJOSA-N 1 0 586.092 6.546 1 30 KKEFRO C=C[C@@H]1C[N@H+](C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000028126923 561905044 /nfs/dbraw/zinc/90/50/44/561905044.db2.gz HDRXESCDVUCCBX-FGZHOGPDSA-N 1 0 508.493 6.513 1 30 KKEFRO 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 561907608 /nfs/dbraw/zinc/90/76/08/561907608.db2.gz BNHPIVFPOYQMFP-UWFHWKMJSA-N 1 0 669.819 5.917 1 30 KKEFRO N#Cc1ccc(CCCC2CC[NH+](C[C@H]3C[N@@H+]([C@H](CC4CCC4)C(=O)[O-])C[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000028237321 561909966 /nfs/dbraw/zinc/90/99/66/561909966.db2.gz QTLUMMWDPFWBSS-JIZBBPSKSA-N 1 0 531.716 6.091 1 30 KKEFRO O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(=[NH+]C2CCCCC2)N2CCN(c3ncccn3)CC2)cc1 ZINC000028347086 561915096 /nfs/dbraw/zinc/91/50/96/561915096.db2.gz DLSWARUAQKVVQG-UHFFFAOYSA-N 1 0 580.564 5.679 1 30 KKEFRO CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CC[C@@H](c2ccccc2)c2ccc(C#N)cc2)CC1 ZINC000028527480 561932554 /nfs/dbraw/zinc/93/25/54/561932554.db2.gz DIPLNRQADIPKHH-HKBQPEDESA-N 1 0 543.733 5.039 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000028572169 561939749 /nfs/dbraw/zinc/93/97/49/561939749.db2.gz IDIPINAYGICHHM-ONLLFZDPSA-N 1 0 530.566 5.127 1 30 KKEFRO C=CC[C@@H]([NH2+][C@@H](CO)c1ccccc1)c1cn(Cc2ccccc2Cl)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000028646689 561945278 /nfs/dbraw/zinc/94/52/78/561945278.db2.gz RGCWMUIONDSNMA-IZLXSDGUSA-N 1 0 550.486 5.354 1 30 KKEFRO CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1 ZINC000028644225 561944364 /nfs/dbraw/zinc/94/43/64/561944364.db2.gz DKVSSICPDUHXPJ-KUKFKUQFSA-N 1 0 578.560 7.051 1 30 KKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CCC[C@H](CO)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649880 561945640 /nfs/dbraw/zinc/94/56/40/561945640.db2.gz SMYCGWPRJSIKFL-CEEAJLFKSA-N 1 0 525.068 5.399 1 30 KKEFRO C[C@@H]1CC[C@@H](CO)[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650019 561945831 /nfs/dbraw/zinc/94/58/31/561945831.db2.gz JSBKWKUNFQUTEC-DZHVBMTASA-N 1 0 525.068 5.540 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(-c3ccsc3)cs2)c1 ZINC000028763643 561958813 /nfs/dbraw/zinc/95/88/13/561958813.db2.gz DNRNNXQVZIWXFG-VQHVLOKHSA-N 1 0 556.819 6.604 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1 ZINC000028765000 561959410 /nfs/dbraw/zinc/95/94/10/561959410.db2.gz FAHCVJGLHJTTQB-VQHVLOKHSA-N 1 0 553.588 5.638 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769446 561960882 /nfs/dbraw/zinc/96/08/82/561960882.db2.gz QYQVXKXRNAUAAF-QMAWQEONSA-N 1 0 722.315 7.237 1 30 KKEFRO CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769448 561960896 /nfs/dbraw/zinc/96/08/96/561960896.db2.gz QYQVXKXRNAUAAF-XKRGQUBXSA-N 1 0 722.315 7.237 1 30 KKEFRO N#Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC([NH3+])CC3)CC2)cc1 ZINC000028826071 561971150 /nfs/dbraw/zinc/97/11/50/561971150.db2.gz PMAJNVPVYOIUQZ-UHFFFAOYSA-N 1 0 510.726 6.857 1 30 KKEFRO O=C(NCCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000028869033 561973787 /nfs/dbraw/zinc/97/37/87/561973787.db2.gz ZIKUCFMJOFSODY-UHFFFAOYSA-N 1 0 520.504 6.116 1 30 KKEFRO N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH+]4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1 ZINC000029037194 561988413 /nfs/dbraw/zinc/98/84/13/561988413.db2.gz CCGWIBJBGYEFLK-UHFFFAOYSA-N 1 0 549.642 5.790 1 30 KKEFRO CO/N=C(\COCC12CC3CC(CC(C3)C1)C2)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225560 562008104 /nfs/dbraw/zinc/00/81/04/562008104.db2.gz MIWRWTRVKHDDAK-KBMIPHATSA-N 1 0 599.643 7.686 1 30 KKEFRO CO/N=C(\COCc1cc(F)cc(F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226517 562008402 /nfs/dbraw/zinc/00/84/02/562008402.db2.gz VFYXFXCGTLUNJI-HPLGPWMWSA-N 1 0 577.499 6.948 1 30 KKEFRO CO/N=C(\CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226717 562008416 /nfs/dbraw/zinc/00/84/16/562008416.db2.gz HTTWDWQIOXEYEH-TUAVJWHBSA-N 1 0 661.514 9.124 1 30 KKEFRO CO/N=C(\CO/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224161 562007705 /nfs/dbraw/zinc/00/77/05/562007705.db2.gz BXQKWYXIIQBPNH-BRSHAECMSA-N 1 0 689.524 9.178 1 30 KKEFRO CO/N=C(\COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029223930 562007722 /nfs/dbraw/zinc/00/77/22/562007722.db2.gz HHVMTHPROAGMTO-DLQAREQWSA-N 1 0 691.540 8.750 1 30 KKEFRO CO/N=C(\COCc1noc(C(C)(C)C)n1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029224727 562007877 /nfs/dbraw/zinc/00/78/77/562007877.db2.gz WAKWRTKDSYUGIM-QEMSNLINSA-N 1 0 589.564 6.350 1 30 KKEFRO CO/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228246 562008780 /nfs/dbraw/zinc/00/87/80/562008780.db2.gz NDBYQHLDFKACBF-LQQQIQCISA-N 1 0 691.496 8.348 1 30 KKEFRO CO/N=C(\[C@@H](C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029228599 562008842 /nfs/dbraw/zinc/00/88/42/562008842.db2.gz FCZQNQFTVGLASI-OHULHRRUSA-N 1 0 691.540 9.096 1 30 KKEFRO COc1ccccc1[C@H]1C(C(=O)OCC[NH+](C)C)=C(C(=O)c2ccccc2)N=C2SC(c3c(Cl)cccc3Cl)=CN21 ZINC000029341759 562015370 /nfs/dbraw/zinc/01/53/70/562015370.db2.gz NGXHQBDFQRAXJY-NDEPHWFRSA-N 1 0 608.547 6.702 1 30 KKEFRO COc1ccccc1C[N@@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029345774 562016260 /nfs/dbraw/zinc/01/62/60/562016260.db2.gz MQBFVOJTCPVYPE-IZLXSDGUSA-N 1 0 543.737 5.194 1 30 KKEFRO COc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464904 562024051 /nfs/dbraw/zinc/02/40/51/562024051.db2.gz BMFIKSDWRTVGGF-PMERELPUSA-N 1 0 732.929 6.144 1 30 KKEFRO Fc1ccc(C2CC[NH+](C3CCC(CCCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1 ZINC000029468517 562025076 /nfs/dbraw/zinc/02/50/76/562025076.db2.gz QDZKMVDHAKNAHI-UHFFFAOYSA-N 1 0 591.655 9.946 1 30 KKEFRO CC/C(=N\OC)C1CC[NH+](CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000029562270 562033545 /nfs/dbraw/zinc/03/35/45/562033545.db2.gz ROELAUJFKDTXQN-YEPMHUSLSA-N 1 0 504.502 6.364 1 30 KKEFRO Cc1ccc(C2(c3ccc(C)cc3)OC(=O)N(CCC[NH+]3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000029570910 562035556 /nfs/dbraw/zinc/03/55/56/562035556.db2.gz PSJOYKASTCTBMB-UHFFFAOYSA-N 1 0 521.661 5.782 1 30 KKEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[C@H]([NH+](C)C)C4)n3)c2)c1 ZINC000034251416 562038506 /nfs/dbraw/zinc/03/85/06/562038506.db2.gz SZQZHZOCBPSZIO-IZZNHLLZSA-N 1 0 501.700 5.387 1 30 KKEFRO CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801582 562041200 /nfs/dbraw/zinc/04/12/00/562041200.db2.gz LXOPRJUSISCNMX-LJAQVGFWSA-N 1 0 612.793 5.247 1 30 KKEFRO CCCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801610 562041249 /nfs/dbraw/zinc/04/12/49/562041249.db2.gz WCCRCCQLQWUJKA-HKBQPEDESA-N 1 0 591.778 5.061 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCC[NH+]1CCCCC1)c1ccc(F)cc1 ZINC000034804174 562042940 /nfs/dbraw/zinc/04/29/40/562042940.db2.gz DMOJSPBEGXJTSX-NRFANRHFSA-N 1 0 505.478 5.296 1 30 KKEFRO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000036269707 562053030 /nfs/dbraw/zinc/05/30/30/562053030.db2.gz VOALNYMYZLUFTA-UWDZLBDBSA-N 1 0 529.636 5.525 1 30 KKEFRO CC[NH+](CC)CCC[C@@H](C)N=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)Nc1ccccc1 ZINC000036284590 562053153 /nfs/dbraw/zinc/05/31/53/562053153.db2.gz MKCSUDXYLKEVKI-HSZRJFAPSA-N 1 0 611.600 7.090 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+](C)Cc1cccc2ccccc21 ZINC000036284533 562053186 /nfs/dbraw/zinc/05/31/86/562053186.db2.gz NTSIGIWMFNKJSL-UHFFFAOYSA-N 1 0 619.579 6.492 1 30 KKEFRO COCCN(C)C(=O)C[N@H+](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 562055296 /nfs/dbraw/zinc/05/52/96/562055296.db2.gz RUTKNWZWCDYBRI-NUYCEAJWSA-N 1 0 578.569 6.292 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)Cc2c[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324367 562055335 /nfs/dbraw/zinc/05/53/35/562055335.db2.gz JTRGNZGZWJSRSX-NCEZUQNJSA-N 1 0 545.499 6.816 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)C[C@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330258 562055485 /nfs/dbraw/zinc/05/54/85/562055485.db2.gz IEYQHTJOUJKMRE-XIEYUCHBSA-N 1 0 546.527 6.466 1 30 KKEFRO C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330253 562055499 /nfs/dbraw/zinc/05/54/99/562055499.db2.gz XPVWAIADFDEAFW-NUYCEAJWSA-N 1 0 560.554 6.810 1 30 KKEFRO CCOc1cc2c(cc1C#Cc1cccc(C[NH+](C)C)n1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000037858230 562061716 /nfs/dbraw/zinc/06/17/16/562061716.db2.gz VVOBMXWTLSJAEY-UHFFFAOYSA-N 1 0 546.458 6.421 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(C[NH+](C)C)cc4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858229 562061742 /nfs/dbraw/zinc/06/17/42/562061742.db2.gz PDRBINRJNUJXQF-UHFFFAOYSA-N 1 0 531.443 6.635 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=[NH+][C@H]1CCc1ccccc1 ZINC000038139870 562062733 /nfs/dbraw/zinc/06/27/33/562062733.db2.gz CNKLFHDJSHFYQM-SANMLTNESA-N 1 0 543.664 5.122 3 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1cccc[n+]1C)C(C)=O)OC ZINC000038157197 562068505 /nfs/dbraw/zinc/06/85/05/562068505.db2.gz UFVWIWGBFRAXDP-WJOKGBTCSA-O 1 0 592.842 6.999 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157383 562068880 /nfs/dbraw/zinc/06/88/80/562068880.db2.gz LBNVHEHYFMHGHA-PQHLKRTFSA-N 1 0 533.774 6.602 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)C1 ZINC000038157389 562068895 /nfs/dbraw/zinc/06/88/95/562068895.db2.gz QLAUIMJZDQKTHG-NOCHOARKSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157454 562069006 /nfs/dbraw/zinc/06/90/06/562069006.db2.gz WHOOEYKVSVXQEA-WDYNHAJCSA-N 1 0 535.746 5.938 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COCCCCCC[n+]2ccsc2)CO1 ZINC000038157443 562069011 /nfs/dbraw/zinc/06/90/11/562069011.db2.gz BTGUHHYBFTWBLP-FIRIVFDPSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157455 562069017 /nfs/dbraw/zinc/06/90/17/562069017.db2.gz WHOOEYKVSVXQEA-VMPREFPWSA-N 1 0 535.746 5.938 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157440 562069020 /nfs/dbraw/zinc/06/90/20/562069020.db2.gz UXPHFNPUHVITRY-CONSDPRKSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000038157483 562069153 /nfs/dbraw/zinc/06/91/53/562069153.db2.gz DVDLYPMCQFLVSZ-ROJLCIKYSA-N 1 0 566.913 8.822 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OCOCCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158890 562070252 /nfs/dbraw/zinc/07/02/52/562070252.db2.gz MIUCVYZVGCGXEB-UHFFFAOYSA-O 1 0 608.841 6.677 1 30 KKEFRO CCCCCCCCCCCCCCOc1c(C)cccc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1 ZINC000038159109 562070285 /nfs/dbraw/zinc/07/02/85/562070285.db2.gz JBNWEYPRVNXICM-UHFFFAOYSA-N 1 0 563.872 9.334 1 30 KKEFRO CCNC(=O)O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000042806617 562089775 /nfs/dbraw/zinc/08/97/75/562089775.db2.gz IYINYGZMZPUBOK-TZIWHRDSSA-N 1 0 566.058 5.635 1 30 KKEFRO CNC(=[NH2+])NC[C@H]1CC[C@@H]([C@@]2(C)C[C@@H]3/C(=C\CO)C[C@@]4(CC[C@@H](CC[C@@]5(O)CCC[C@H](O)C5)C4)[C@@H]4O[C@]4(C)CC[C@H]32)C1 ZINC000103575966 560051900 /nfs/dbraw/zinc/05/19/00/560051900.db2.gz NIRKIKAJUTXNDD-NPIOVTRTSA-N 1 0 585.874 5.282 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC(C[NH2+][C@@H](CCCCC)c4ccccc4)CC3)s2)s1 ZINC000085592361 560065869 /nfs/dbraw/zinc/06/58/69/560065869.db2.gz XMHOAEXQVVYREN-ZOGOTRPCSA-N 1 0 503.777 8.748 1 30 biogenic,in-vitro KKEFRO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OC)c2-c2ccc3cc(O)ccc3c2)[C@@H](O)CC[C@H]([NH2+]C[C@H](C)O)C1 ZINC000085632015 560067622 /nfs/dbraw/zinc/06/76/22/560067622.db2.gz CVMUHOAPSNRVKM-WCMUDYEYSA-N 1 0 575.746 5.140 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1C#C[C@@]2(CC[C@H](CC[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]2O)C(=O)CCc2cc(OC)c(O)cc21 ZINC000085631247 560068070 /nfs/dbraw/zinc/06/80/70/560068070.db2.gz GQRVLFXXQUPJEV-OXVZRYSPSA-N 1 0 563.779 5.858 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3CCCOC)c2)c1 ZINC000085629907 560068318 /nfs/dbraw/zinc/06/83/18/560068318.db2.gz NQHURHIOZAGEPL-JXMROGBWSA-N 1 0 588.789 6.443 1 30 biogenic,in-vitro KKEFRO CCC/C=C1\OC(=O)C2=C[C@H]3C[C@@H](CCNC(N)=[NH2+])[C@]21[C@H]1C2=C(CC[C@@H]31)C(=CC1(CC)CCCC1)OC2=O ZINC000085571224 560069754 /nfs/dbraw/zinc/06/97/54/560069754.db2.gz GFCIJZLYPLALLG-JAEFSDDISA-N 1 0 519.686 5.187 1 30 biogenic,in-vitro KKEFRO CCCCCCCC[C@@H]1c2cc3ccccc3cc2C=C[C@H]1C[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510181 560074038 /nfs/dbraw/zinc/07/40/38/560074038.db2.gz YPVFHFQZEAKQDL-DDIYTMICSA-N 1 0 540.732 6.586 1 30 biogenic,in-vitro KKEFRO NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CC[C@H](CCCCCCCCCCO)c1ccc2ccccc2c1)NC1=[NH+]CC=C1 ZINC000085510218 560074067 /nfs/dbraw/zinc/07/40/67/560074067.db2.gz SPCGODOFWBPOPQ-FTMAOUFTSA-N 1 0 560.763 6.086 1 30 biogenic,in-vitro KKEFRO 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](Cc2cc[nH+]c(N)c2)C1 ZINC000085492708 560075086 /nfs/dbraw/zinc/07/50/86/560075086.db2.gz DYMDZXBKDPGGPA-HJLDSJLWSA-N 1 0 577.851 5.477 1 30 biogenic,in-vitro KKEFRO O[C@H](C[NH2+]C[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F ZINC000043196018 562646722 /nfs/dbraw/zinc/64/67/22/562646722.db2.gz WPWXSAZBPXWZGR-GGAORHGYSA-N 1 0 568.892 6.152 1 30 KKEFRO O[C@H](C[NH2+]CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000043196023 562646725 /nfs/dbraw/zinc/64/67/25/562646725.db2.gz DEYLVZYDQPRONF-JOCHJYFZSA-N 1 0 567.448 6.525 1 30 KKEFRO Cc1ccc(CC(C[NH2+]C[C@@H](O)C(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1 ZINC000043196024 562646728 /nfs/dbraw/zinc/64/67/28/562646728.db2.gz POXQHEFGTYZPRE-HSZRJFAPSA-N 1 0 581.475 6.834 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[NH+]1CCN(C[C@H](O)COc2cccc3ncccc32)CC1 ZINC000043226366 562647148 /nfs/dbraw/zinc/64/71/48/562647148.db2.gz ICWVTASNTBKYSK-HKBQPEDESA-N 1 0 539.849 7.854 1 30 KKEFRO CCCCCCCCCCCCNC(=O)c1cc([C@@H](O)C[NH2+][C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O ZINC000043352557 562647928 /nfs/dbraw/zinc/64/79/28/562647928.db2.gz FEDPBPJAPYPAOE-OUTSHDOLSA-N 1 0 540.745 6.416 1 30 KKEFRO CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1 ZINC000043394271 562648202 /nfs/dbraw/zinc/64/82/02/562648202.db2.gz XTLGHVGCAQUKGB-UHFFFAOYSA-O 1 0 579.871 9.270 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H](CCS(=O)(=O)CCC[N+](C)(C)C)OC(C)=O ZINC000043664514 562650724 /nfs/dbraw/zinc/65/07/24/562650724.db2.gz IBDJWQQNOJIGCW-MUUNZHRXSA-N 1 0 520.841 6.317 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000043706372 562650839 /nfs/dbraw/zinc/65/08/39/562650839.db2.gz BBTZZVJOQCCAOR-JOMNFKBKSA-N 1 0 516.767 6.553 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1 ZINC000044005764 562651425 /nfs/dbraw/zinc/65/14/25/562651425.db2.gz KGJHDEYCFBZVGY-HSZRJFAPSA-N 1 0 558.689 6.996 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CC(c2ccccc2)C1)c1ccc(F)cc1 ZINC000044069341 562652067 /nfs/dbraw/zinc/65/20/67/562652067.db2.gz GYQAFFZNFZMTAA-VWLOTQADSA-N 1 0 538.507 6.753 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2cc[n+](CCC)cc2)cc1OC ZINC000044201738 562652556 /nfs/dbraw/zinc/65/25/56/562652556.db2.gz ZZHPIFHGNNJTBJ-UHFFFAOYSA-O 1 0 511.727 7.043 1 30 KKEFRO N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc3[nH]c(-c4ccc(NC(=O)CNC(N)=[NH2+])cc4)cc3c2)cc1 ZINC000044351087 562654436 /nfs/dbraw/zinc/65/44/36/562654436.db2.gz OOCSVEBUGAMMNR-UHFFFAOYSA-N 1 0 552.642 5.207 1 30 KKEFRO CC(=O)c1c[nH]c2ccc(C=CC(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc12 ZINC000045196001 562658928 /nfs/dbraw/zinc/65/89/28/562658928.db2.gz YOYDUBZUGXRRPT-IZZDOVSWSA-N 1 0 508.666 5.421 1 30 KKEFRO OCCOCC[NH2+]Cc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1 ZINC000049604971 562665135 /nfs/dbraw/zinc/66/51/35/562665135.db2.gz JNODBROLUCYUGC-UHFFFAOYSA-N 1 0 604.107 5.700 1 30 KKEFRO Cc1cc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC#N ZINC000049604991 562665180 /nfs/dbraw/zinc/66/51/80/562665180.db2.gz QKVPLOWRTKLRAR-UHFFFAOYSA-N 1 0 563.664 7.281 1 30 KKEFRO O=C(O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCCC1 ZINC000049605061 562665280 /nfs/dbraw/zinc/66/52/80/562665280.db2.gz ODZPSYSWSXBSEA-NOZRDPDXSA-N 1 0 581.677 5.286 1 30 KKEFRO CCC(=O)N[C@@H]1C[NH2+][C@@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1 ZINC000049605238 562665593 /nfs/dbraw/zinc/66/55/93/562665593.db2.gz PITAPQGPMBLWND-FPOVZHCZSA-N 1 0 550.059 5.415 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCc4ccncc4)CCCC5)CC3)cc2)cc1 ZINC000049605412 562665868 /nfs/dbraw/zinc/66/58/68/562665868.db2.gz LXQKEGBQKBXDJT-UHFFFAOYSA-N 1 0 598.791 7.468 1 30 KKEFRO CCCCCCCNC(=O)NC[C@H]1CCC[N@H+](CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000049625783 562666891 /nfs/dbraw/zinc/66/68/91/562666891.db2.gz VSYMJOCKAVGWBH-DQRYEYLNSA-N 1 0 539.592 6.275 1 30 KKEFRO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCCCC[C@@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000049654560 562668084 /nfs/dbraw/zinc/66/80/84/562668084.db2.gz FFKSKSAQGOOCPQ-ZMEFLVBSSA-N 1 0 710.937 8.960 1 30 KKEFRO C[C@@H]([NH2+]Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695509 562670665 /nfs/dbraw/zinc/67/06/65/562670665.db2.gz BBVCFWJIGUDZPJ-MUUNZHRXSA-N 1 0 672.295 5.494 1 30 KKEFRO C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Br)cc2)[NH2+][C@H]1c1ccc(Br)cc1 ZINC000049709116 562671214 /nfs/dbraw/zinc/67/12/14/562671214.db2.gz NSQOFVFFQAWIFP-YASQQSCSSA-N 1 0 536.293 5.198 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000049723361 562673305 /nfs/dbraw/zinc/67/33/05/562673305.db2.gz QILMKJIEBBTXGA-WEVVVXLNSA-N 1 0 560.522 6.969 1 30 KKEFRO CCCCCCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH2+]CCN(C)C)C2=O ZINC000049757411 562675989 /nfs/dbraw/zinc/67/59/89/562675989.db2.gz DLADPERZHONSFK-UHFFFAOYSA-N 1 0 508.751 6.310 1 30 KKEFRO CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CC[NH+](C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2 ZINC000049771247 562678065 /nfs/dbraw/zinc/67/80/65/562678065.db2.gz OPRMDVBOKTXNJA-MHZLTWQESA-N 1 0 579.786 5.085 1 30 KKEFRO COc1cc2c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CC[NH+](C)C)cc5)cc4C3=O)c(-c3c(C)nn(C)c3C)[nH]c2c(F)c1 ZINC000049774625 562678677 /nfs/dbraw/zinc/67/86/77/562678677.db2.gz YKPMNBJYASHWAN-ZCTHSVRISA-N 1 0 679.753 6.227 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OCc2ccccc2)ccc2ccccc21 ZINC000049777538 562680163 /nfs/dbraw/zinc/68/01/63/562680163.db2.gz FQWSNHOBLDWHLH-MGBGTMOVSA-N 1 0 658.799 6.875 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCNC(N)=[NH2+])C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc21 ZINC000049841138 562688031 /nfs/dbraw/zinc/68/80/31/562688031.db2.gz VLDWLTBKEQUJIM-ROJLCIKYSA-N 1 0 693.845 5.756 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2C(F)(F)F)C1 ZINC000049878766 562690788 /nfs/dbraw/zinc/69/07/88/562690788.db2.gz WMVMUQCYXDEMDE-BNDYYXHWSA-N 1 0 548.490 6.092 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCC[NH+]4CCN(C)CC4)c(OC)cc32)cc1Cl ZINC000049889311 562691964 /nfs/dbraw/zinc/69/19/64/562691964.db2.gz ZVZSTMCHVCLBEI-UHFFFAOYSA-N 1 0 619.239 6.546 1 30 KKEFRO COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCC[NH3+])C(N)=O)C2=O)cc(OC)c1O ZINC000049898511 562692602 /nfs/dbraw/zinc/69/26/02/562692602.db2.gz DHXJRRTUTINQBH-PTIMURDCSA-N 1 0 693.826 5.001 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902491 562693339 /nfs/dbraw/zinc/69/33/39/562693339.db2.gz HLLXSXCPLYJSSX-ZVYFXHHISA-N 1 0 670.522 7.255 1 30 KKEFRO Cc1cc(OCCC[NH+]2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1 ZINC000049908055 562693440 /nfs/dbraw/zinc/69/34/40/562693440.db2.gz KBFLKTYAAIHMCE-UHFFFAOYSA-N 1 0 614.064 7.042 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCc2cc(I)c(OC)c(I)c2)C(C)C)cc1OC ZINC000058582664 562699969 /nfs/dbraw/zinc/69/99/69/562699969.db2.gz UXUCLBTWSCBUSS-AREMUKBSSA-N 1 0 676.377 6.294 1 30 KKEFRO CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3C[N@@H+](C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(Cl)cc21 ZINC000058598604 562700782 /nfs/dbraw/zinc/70/07/82/562700782.db2.gz GTNSRGRUCFLVRE-IRYADYCUSA-N 1 0 602.097 6.091 1 30 KKEFRO C=C(C[NH+]1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058638887 562701238 /nfs/dbraw/zinc/70/12/38/562701238.db2.gz GHBJXDOCTOUSIE-FIRIVFDPSA-N 1 0 611.730 6.418 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNC(=O)c2sc3ccccc3c2Cl)CC1 ZINC000064256489 562704664 /nfs/dbraw/zinc/70/46/64/562704664.db2.gz IJGXVMUOFSTVHJ-QBFSEMIESA-N 1 0 621.074 9.499 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000064251996 562704669 /nfs/dbraw/zinc/70/46/69/562704669.db2.gz QILMKJIEBBTXGA-UITAMQMPSA-N 1 0 560.522 6.969 1 30 KKEFRO CCCCCCCCS(=O)(=O)NCCCC1CC[NH+](CCCCCNC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000064474588 562705828 /nfs/dbraw/zinc/70/58/28/562705828.db2.gz YENRBNZRDDVVIP-PEZBUJJGSA-N 1 0 602.713 7.906 1 30 KKEFRO C=CCc1ccccc1OC[C@@H](O)C[NH2+]C1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000064539775 562707607 /nfs/dbraw/zinc/70/76/07/562707607.db2.gz KKPXMOIIKXJFCJ-DEOSSOPVSA-N 1 0 500.668 5.085 1 30 KKEFRO O=C(C=Cc1ccccc1Br)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000064585912 562708776 /nfs/dbraw/zinc/70/87/76/562708776.db2.gz NKQRAWFFLIFCMN-KAMYIIQDSA-N 1 0 520.515 7.339 1 30 KKEFRO Cc1noc(C)c1C[NH+]1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1 ZINC000066075326 562710005 /nfs/dbraw/zinc/71/00/05/562710005.db2.gz LJJZYTHITLGKFY-UHFFFAOYSA-N 1 0 538.574 5.812 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc([C@H](O)CC[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066077555 562710316 /nfs/dbraw/zinc/71/03/16/562710316.db2.gz FOYBKQDGIVBTPS-AREMUKBSSA-N 1 0 520.555 5.939 1 30 KKEFRO N#Cc1ccc(-c2ccc(NC(=O)[C@@H](NCC[NH+]3CCCCC3)c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)cc2)cc1 ZINC000066101589 562711372 /nfs/dbraw/zinc/71/13/72/562711372.db2.gz SUUYNIREQJBNCI-WXCKSCCKSA-N 1 0 598.751 6.215 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=[NH+][C@@H]1CCc1ccccc1 ZINC000066166969 562714203 /nfs/dbraw/zinc/71/42/03/562714203.db2.gz CNKLFHDJSHFYQM-AREMUKBSSA-N 1 0 543.664 5.122 1 30 KKEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@H](C)CCNC(=O)c2c(Cl)cncc2Cl)CC1 ZINC000071316290 562717890 /nfs/dbraw/zinc/71/78/90/562717890.db2.gz SFNBJUQRXFWUQL-YZTHAVIRSA-N 1 0 556.332 5.812 1 30 KKEFRO Brc1cc(Br)cc(CSc2ccccc2NC(NC2CCCCC2)=[NH+]C2CCCCC2)c1 ZINC000071341341 562719948 /nfs/dbraw/zinc/71/99/48/562719948.db2.gz WRSABKJYLPIFJZ-UHFFFAOYSA-N 1 0 579.446 8.527 1 30 KKEFRO CC(C)CC[NH+](CCC(C)C)[C@H]1CC[C@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)O[C@H]1C ZINC000071410493 562720134 /nfs/dbraw/zinc/72/01/34/562720134.db2.gz UNOPCHWIFZEHFG-WXALXNGTSA-N 1 0 501.711 7.756 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNS(=O)(=O)c2ccc(Br)cc2)C1 ZINC000072109142 562721551 /nfs/dbraw/zinc/72/15/51/562721551.db2.gz JTWIYPFIIKKSIS-QQWLQNCRSA-N 1 0 645.491 7.367 1 30 KKEFRO CC(C)Cc1cc(C(=O)NCC2(C#N)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1 ZINC000072122743 562724637 /nfs/dbraw/zinc/72/46/37/562724637.db2.gz CCKOLCBISKCUQA-UHFFFAOYSA-N 1 0 523.603 5.625 1 30 KKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H]([NH2+]Cc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072147809 562729867 /nfs/dbraw/zinc/72/98/67/562729867.db2.gz QTKOZNOELLHMIX-JJEANDOOSA-N 1 0 620.609 7.502 1 30 KKEFRO C[NH+]1CCN(CCNC(=O)c2ccc(C(=O)/C(=C\c3ccc(F)c([N+](=O)[O-])c3)SCc3ccc(Br)cc3)cc2)CC1 ZINC000072174749 562731152 /nfs/dbraw/zinc/73/11/52/562731152.db2.gz BIXQXDFSCQWEKU-TURZUDJPSA-N 1 0 641.563 5.631 1 30 KKEFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000073197321 562735301 /nfs/dbraw/zinc/73/53/01/562735301.db2.gz PFIYLUUFBZQAIC-HXUWFJFHSA-N 1 0 620.503 6.838 1 30 KKEFRO C=C(C(=O)OCCCCCCCCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000073315044 562738039 /nfs/dbraw/zinc/73/80/39/562738039.db2.gz PBXBEUSOWKQBQR-KUYURNMDSA-N 1 0 548.812 7.371 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084617657 562744900 /nfs/dbraw/zinc/74/49/00/562744900.db2.gz SACVTGZGMQOKQM-UHFFFAOYSA-N 1 0 642.716 7.777 1 30 KKEFRO CCCCCCC[C@@H](O)c1cccc(C[NH+]2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084652887 562746703 /nfs/dbraw/zinc/74/67/03/562746703.db2.gz LIYJJEMYWXEXPM-MGBGTMOVSA-N 1 0 582.612 8.909 1 30 KKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084687385 562748882 /nfs/dbraw/zinc/74/88/82/562748882.db2.gz CSVDGGIDRYVMGM-UHFFFAOYSA-N 1 0 580.830 8.546 1 30 KKEFRO CC(C)(C)OC(=O)N1CCC(C2CC[NH+](C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1 ZINC000095536974 562754303 /nfs/dbraw/zinc/75/43/03/562754303.db2.gz ZUHOBSMGMHKNEZ-XIFFEERXSA-N 1 0 770.824 6.294 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCC[C@@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539584 562755152 /nfs/dbraw/zinc/75/51/52/562755152.db2.gz RBAMYRNPYOAKGB-ZWCBONBESA-N 1 0 755.571 5.845 1 30 KKEFRO CNCC(=O)OCc1cc(F)c(F)cc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095539919 562755395 /nfs/dbraw/zinc/75/53/95/562755395.db2.gz KEMGKWVLMANUTF-BCNAJIDNSA-N 1 0 752.771 5.468 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(n2c3ccccc3n(CC(=O)OC)c2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543958 562757550 /nfs/dbraw/zinc/75/75/50/562757550.db2.gz AXOFNMUYIHBQIG-HSMZZXILSA-N 1 0 749.523 7.175 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544836 562757897 /nfs/dbraw/zinc/75/78/97/562757897.db2.gz TXEPPGZBOFIRIR-PGUFJCEWSA-N 1 0 785.049 8.183 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544916 562758001 /nfs/dbraw/zinc/75/80/01/562758001.db2.gz FWJCVFIDEYATTJ-XIFFEERXSA-N 1 0 813.446 8.455 1 30 KKEFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544921 562758003 /nfs/dbraw/zinc/75/80/03/562758003.db2.gz YIZHZCXDMHQFLC-DHUJRADRSA-N 1 0 813.446 8.455 1 30 KKEFRO C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095545345 562758024 /nfs/dbraw/zinc/75/80/24/562758024.db2.gz WNMZFHHBLYXUSV-UHFFFAOYSA-N 1 0 833.464 6.384 1 30 KKEFRO CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c2cc(C(F)(F)F)ccc2c(=O)nc1CCc1cccc(F)c1F ZINC000095551959 562760469 /nfs/dbraw/zinc/76/04/69/562760469.db2.gz UQRFSLFJOMQMTP-UHFFFAOYSA-N 1 0 744.727 8.535 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558059 562762310 /nfs/dbraw/zinc/76/23/10/562762310.db2.gz KEIDAWJRPFNTCH-JJZSEPQGSA-N 1 0 755.628 8.397 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCC[C@H](Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558038 562762343 /nfs/dbraw/zinc/76/23/43/562762343.db2.gz PTVMHGRZRNZSJJ-PTSLMUMJSA-N 1 0 786.685 9.917 1 30 KKEFRO CCCCCCCC[N+](C)(CCCCCCCC)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095562015 562763540 /nfs/dbraw/zinc/76/35/40/562763540.db2.gz PQZBWDNBKZHOTF-UHFFFAOYSA-O 1 0 580.830 8.508 1 30 KKEFRO COc1ccc2c(c1)[C@@H](CC(C)=O)N(c1ccc(C#CC3([NH3+])CCCCC3)cc1)C(c1cc(OC)cc(OC)c1)=C2 ZINC000095568485 562766701 /nfs/dbraw/zinc/76/67/01/562766701.db2.gz KZHALCMPCCGEAY-UUWRZZSWSA-N 1 0 550.699 6.764 3 30 KKEFRO CC1=C(CCCCCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCCCCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O ZINC000095588105 562774535 /nfs/dbraw/zinc/77/45/35/562774535.db2.gz SDHIMANKOJUSSS-UHFFFAOYSA-N 1 0 768.952 5.720 1 30 KKEFRO COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095606831 562782465 /nfs/dbraw/zinc/78/24/65/562782465.db2.gz ODNXRXAXPHKAQQ-YTTGMZPUSA-N 1 0 761.967 6.753 1 30 KKEFRO COCCNC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095607874 562783199 /nfs/dbraw/zinc/78/31/99/562783199.db2.gz UFEQANMHBHQAGY-BTYQQBFDSA-N 1 0 743.560 6.158 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCN(CC(=O)N[C@H]2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095608038 562783279 /nfs/dbraw/zinc/78/32/79/562783279.db2.gz KHVZJHSTPBSVMD-KLCDOJLMSA-N 1 0 759.619 8.145 1 30 KKEFRO CCN(C/C(=N\OC)[C@H](CC[NH+]1CCC(n2c3ccccc3n(Cc3ccccn3)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095610309 562784321 /nfs/dbraw/zinc/78/43/21/562784321.db2.gz RQVBYRWUISROIZ-FEWZWGNISA-N 1 0 782.600 8.835 1 30 KKEFRO COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095612946 562785949 /nfs/dbraw/zinc/78/59/49/562785949.db2.gz OVYKEJLIVZMZRM-MGBGTMOVSA-N 1 0 775.994 7.143 1 30 KKEFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095615067 562787024 /nfs/dbraw/zinc/78/70/24/562787024.db2.gz NBMKOQKSMOMHKB-PSXMRANNSA-N 1 0 845.532 9.252 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665558 562788178 /nfs/dbraw/zinc/78/81/78/562788178.db2.gz GCJIQCJGIRTHIS-VTQLKRFVSA-N 1 0 650.845 6.085 1 30 KKEFRO C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ccc(CC)cc21 ZINC000096273410 562794446 /nfs/dbraw/zinc/79/44/46/562794446.db2.gz KNUQXNGMAGESQG-RWSKJCERSA-N 1 0 530.753 6.148 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc21 ZINC000096913485 562800229 /nfs/dbraw/zinc/80/02/29/562800229.db2.gz QZKRSGVUNAFTLB-NXFHQTIWSA-N 1 0 624.954 8.753 1 30 KKEFRO O=C(Cn1cc[n+]([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccc(Br)cc1 ZINC000096915776 562801108 /nfs/dbraw/zinc/80/11/08/562801108.db2.gz OZCKMWPHWHOEIB-SSEXGKCCSA-N 1 0 522.422 6.958 1 30 KKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931352 562803275 /nfs/dbraw/zinc/80/32/75/562803275.db2.gz SEGBEXLBZNQFNH-CLJLJLNGSA-N 1 0 534.609 5.451 1 30 KKEFRO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1OC ZINC000096934423 562803876 /nfs/dbraw/zinc/80/38/76/562803876.db2.gz HBHXUMCLVUNDCP-JBTDRHFTSA-N 1 0 667.803 5.105 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)n1c2ccccc2c2c1cccc2OC[C@H](O)C[NH2+]CCOc1ccccc1OC ZINC000096939587 562804798 /nfs/dbraw/zinc/80/47/98/562804798.db2.gz RHGIAMRNZFSNJT-UUWRZZSWSA-N 1 0 672.951 10.113 1 30 KKEFRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000100675836 562807215 /nfs/dbraw/zinc/80/72/15/562807215.db2.gz YSKPCZPIVNDLHY-XIFFEERXSA-N 1 0 523.205 9.612 1 30 KKEFRO COC(=O)C1=C(C)[NH+]=C(C)C(=C([O-])OC)N1c1cccc(NC(=S)NCCC[NH+]2CCC(C(C)(C)C)CC2)c1 ZINC000100889150 562808446 /nfs/dbraw/zinc/80/84/46/562808446.db2.gz NJZFJKUTDAPWJZ-SHHOIMCASA-N 1 0 557.761 5.591 1 30 KKEFRO CCCCCCCCCCCCCCCCc1c2c(ccc(OC)c2OC)cc2[n+]1CCc1cc3c(cc1-2)OCO3 ZINC000103169189 562814732 /nfs/dbraw/zinc/81/47/32/562814732.db2.gz CMVALUHWSKZIJG-UHFFFAOYSA-N 1 0 560.799 9.120 1 30 KKEFRO CCCCCCCCCCCC[N@H+](C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000103226626 562817809 /nfs/dbraw/zinc/81/78/09/562817809.db2.gz ADEOLQDSPYKYCE-KRYSQPQISA-N 1 0 541.820 9.993 1 30 KKEFRO COc1ccc2c(c1)[nH]c1c2cc(/C=N/CCCCCNc2c3ccccc3[nH+]c3c2CCCC3)c(O)c1CC=C(C)C ZINC000103238991 562819243 /nfs/dbraw/zinc/81/92/43/562819243.db2.gz MOOZFZXDLNKCFZ-FNTLCPBMSA-N 1 0 574.769 8.672 1 30 KKEFRO CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1OCC[NH+](C)C ZINC000103257562 562820921 /nfs/dbraw/zinc/82/09/21/562820921.db2.gz NMBZDJRSYQSQFX-UHFFFAOYSA-N 1 0 539.801 8.262 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@@H](CC(=O)NO)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280109 562823463 /nfs/dbraw/zinc/82/34/63/562823463.db2.gz ZJJAAVQLTPMBHT-PLPYLBSESA-N 1 0 520.711 5.223 1 30 KKEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(C(F)(F)F)n1 ZINC000103290308 562824094 /nfs/dbraw/zinc/82/40/94/562824094.db2.gz UEXOAAKEBXTLET-RLINZHSJSA-O 1 0 518.600 5.418 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c(Br)c2ccccc2c2ccccc21 ZINC000105353987 562825166 /nfs/dbraw/zinc/82/51/66/562825166.db2.gz QGDBWUCAILIVKX-NDEPHWFRSA-N 1 0 512.576 9.032 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c1cccc2C(F)(F)F ZINC000105254061 562825173 /nfs/dbraw/zinc/82/51/73/562825173.db2.gz JHTSZJGCQOYIBF-PMERELPUSA-N 1 0 563.148 9.850 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c1cccc2C(F)(F)F ZINC000105254056 562825181 /nfs/dbraw/zinc/82/51/81/562825181.db2.gz JHTSZJGCQOYIBF-SSEXGKCCSA-N 1 0 563.148 9.850 1 30 KKEFRO COc1ccc(C(=[NH2+])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 562830997 /nfs/dbraw/zinc/83/09/97/562830997.db2.gz MQWIHLVDIVGGPU-OPXRDTOJSA-N 1 0 506.643 5.290 1 30 KKEFRO N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CC[NH+]4CCCC4)cc3)c2)c1 ZINC000141655861 562833671 /nfs/dbraw/zinc/83/36/71/562833671.db2.gz LHFQZJKWWCOHNO-GDLZYMKVSA-N 1 0 507.638 5.818 1 30 KKEFRO N#Cc1ccc(C(F)(F)F)cc1N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]12CCC[C@@H]1C[C@@H]([NH+]1CCC(c3ccccc3)CC1)C2 ZINC000150156642 562842907 /nfs/dbraw/zinc/84/29/07/562842907.db2.gz NPHOVOIBSSEVRR-XDNGOLROSA-N 1 0 562.680 6.195 1 30 KKEFRO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4cc(S(=O)(=O)N5CCCC5)c(F)cc4Cl)CC3)CC2)cc1 ZINC000150589057 562846077 /nfs/dbraw/zinc/84/60/77/562846077.db2.gz PYZVTKFKNDQADP-UHFFFAOYSA-N 1 0 847.404 7.858 1 30 KKEFRO CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CC[NH+](C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000164569258 562849652 /nfs/dbraw/zinc/84/96/52/562849652.db2.gz JUBHXYXBCRSDRN-NZQKXSOJSA-N 1 0 667.577 6.642 1 30 KKEFRO C[C@H](OC[C@@]1(c2ccccc2)CC[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000165974261 562850347 /nfs/dbraw/zinc/85/03/47/562850347.db2.gz ASGWHETWQGYRFP-IDOPARGSSA-N 1 0 607.654 9.701 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000166118689 562850360 /nfs/dbraw/zinc/85/03/60/562850360.db2.gz OMMDNOFGZYPJCA-GCDXOJGYSA-N 1 0 662.683 7.890 1 30 KKEFRO N#Cc1ccc2[nH]c(C3CC[NH+](Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)nc2c1 ZINC000166747844 562850491 /nfs/dbraw/zinc/85/04/91/562850491.db2.gz ONMDOXVKGNQXIO-UHFFFAOYSA-N 1 0 509.617 6.191 1 30 KKEFRO O=C(CCCCC[C@@H]1c2nc(Cc3ccccc3)c(o2)[C@H](Cc2ccccc2)CCCCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000169291445 562851914 /nfs/dbraw/zinc/85/19/14/562851914.db2.gz UYJXMQDQMVVXSA-ZGAWMTGXSA-N 1 0 674.890 7.999 1 30 KKEFRO O=C(CCCCC[C@H]1c2nc(Cc3ccccc3)c(o2)[C@H](Cc2ccccc2)CCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000169291906 562851967 /nfs/dbraw/zinc/85/19/67/562851967.db2.gz JPFZLPCINWHUKQ-JUKUECOXSA-N 1 0 646.836 7.219 1 30 KKEFRO CC1=C(CCCCCCCCCC[N@@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C(=O)c2ccccc2C1=O ZINC000169307501 562853831 /nfs/dbraw/zinc/85/38/31/562853831.db2.gz RJCAILLAEXSJFW-UHFFFAOYSA-N 1 0 590.808 8.408 1 30 KKEFRO O=C(c1ccc(-c2ccccc2)cc1)N1CCC[N@H+](CCCCCCCCCCC2=CC(=O)c3ccccc3C2=O)CC1 ZINC000169307502 562853834 /nfs/dbraw/zinc/85/38/34/562853834.db2.gz WNDHXVLJSCZMRV-UHFFFAOYSA-N 1 0 576.781 8.018 1 30 KKEFRO CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(CC13CC4CC(CC(C4)C1)C3)N[C@H](C)CCC[NH+](CC)CC)C2=O ZINC000169309224 562854308 /nfs/dbraw/zinc/85/43/08/562854308.db2.gz XXXJDPZVHFUABW-CAUMGXIASA-N 1 0 585.830 5.063 1 30 KKEFRO COc1cc(-c2cc(NC(=O)Nc3cc(OCC[NH+]4CCCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169324013 562857272 /nfs/dbraw/zinc/85/72/72/562857272.db2.gz FQCYGORZADKSSD-KEIPNQJHSA-N 1 0 562.667 6.005 1 30 KKEFRO C/[NH+]=C/C(C)(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC#N ZINC000169326827 562857852 /nfs/dbraw/zinc/85/78/52/562857852.db2.gz LPMGMMLPRAJKSB-PHTXJEMTSA-N 1 0 508.747 6.961 1 30 KKEFRO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCCCCO)[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1 ZINC000169327626 562858133 /nfs/dbraw/zinc/85/81/33/562858133.db2.gz ICESTUDHXOWBEJ-VNAWGFGGSA-N 1 0 502.486 5.204 1 30 KKEFRO CCCCCCCC[NH2+]C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000169335688 562859684 /nfs/dbraw/zinc/85/96/84/562859684.db2.gz XOUARXRBEJEUHR-MHZLTWQESA-N 1 0 538.576 8.437 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccsc2c2cc(Br)ccc21 ZINC000169336970 562859894 /nfs/dbraw/zinc/85/98/94/562859894.db2.gz NNINPYGLHYXAQF-MHZLTWQESA-N 1 0 518.605 9.093 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccsc2c2cc(C(F)(F)F)ccc21 ZINC000169336968 562859898 /nfs/dbraw/zinc/85/98/98/562859898.db2.gz OEMFODPWANSMJK-MHZLTWQESA-N 1 0 507.706 9.350 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2ncccc12 ZINC000169336902 562859904 /nfs/dbraw/zinc/85/99/04/562859904.db2.gz KWBUVDWQXYSQNX-MUUNZHRXSA-N 1 0 503.558 8.971 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2cc(Cl)ccc2c2cc(C(F)(F)F)ccc21 ZINC000169338995 562860358 /nfs/dbraw/zinc/86/03/58/562860358.db2.gz LIOLHJLVWDMUJT-PMERELPUSA-N 1 0 536.122 9.941 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339343 562860385 /nfs/dbraw/zinc/86/03/85/562860385.db2.gz IGMYYAHTABEVHS-PMERELPUSA-N 1 0 570.567 10.595 1 30 KKEFRO O=[N+](Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)Cc1ccccc1 ZINC000169339646 562860400 /nfs/dbraw/zinc/86/04/00/562860400.db2.gz VBXKVZLVAOOLJD-NLDPNCIYSA-N 1 0 548.303 5.536 1 30 KKEFRO CC(C)(C)[N+](=O)Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000169339665 562860436 /nfs/dbraw/zinc/86/04/36/562860436.db2.gz KVLXPRMXONJKLT-YUNZFPBBSA-N 1 0 614.300 6.405 1 30 KKEFRO N#Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]([NH+]3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 ZINC000169701283 562868001 /nfs/dbraw/zinc/86/80/01/562868001.db2.gz LAAMLAXDYTXZKI-GKIKGMKOSA-N 1 0 592.965 6.464 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccc(C(F)(F)F)cc2)=[NH+][C@@H]1c1ccccc1C(F)(F)F ZINC000169704472 562868997 /nfs/dbraw/zinc/86/89/97/562868997.db2.gz TVCOQJLDMYOURD-RUZDIDTESA-N 1 0 629.523 7.893 3 30 KKEFRO COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2C(F)(F)F)=[NH+][C@H]1c1cccc(F)c1 ZINC000169704510 562869013 /nfs/dbraw/zinc/86/90/13/562869013.db2.gz YCCMIUMLDZCTHA-VWLOTQADSA-N 1 0 579.516 7.013 3 30 KKEFRO CC(C)(C)OC(=O)N1CCC(/N=C/[C@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cncc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704614 562869050 /nfs/dbraw/zinc/86/90/50/562869050.db2.gz XUJGARPHVNNEMZ-UEQDWYHGSA-N 1 0 586.619 5.284 1 30 KKEFRO CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(CC13CC4C[C@@](C)(C1)C[C@](C)(C4)C3)N[C@H](C)CCC[NH+](CC)CC)C2=O ZINC000221637009 562879113 /nfs/dbraw/zinc/87/91/13/562879113.db2.gz MYGDKYJXOQETQJ-QZKRXHSDSA-N 1 0 613.884 5.843 1 30 KKEFRO N#C[C@H]1C[C@H]([NH2+]Cc2c(F)cccc2F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000221889724 562879351 /nfs/dbraw/zinc/87/93/51/562879351.db2.gz KTIPICJJKGYUJY-SRVWHDFXSA-N 1 0 518.490 5.046 1 30 KKEFRO C#[N+]c1ccc([C@H]2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)c(C)c1 ZINC000230576834 562881136 /nfs/dbraw/zinc/88/11/36/562881136.db2.gz XZSCIWBDQSNTCS-PMERELPUSA-N 1 0 536.035 7.447 1 30 KKEFRO N#C[C@@]1(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@]2(c3ccccc3N(Cc3ccccc3)C2=O)N2CCC[C@H]21 ZINC000299825143 562883478 /nfs/dbraw/zinc/88/34/78/562883478.db2.gz WUGOSUDUKWOXIJ-OOGBJDGJSA-N 1 0 704.834 8.417 1 30 KKEFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299831695 562885659 /nfs/dbraw/zinc/88/56/59/562885659.db2.gz FIORSHYNVPDAAK-UHFFFAOYSA-N 1 0 747.672 7.062 1 30 KKEFRO CC(C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)C[N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299834925 562886663 /nfs/dbraw/zinc/88/66/63/562886663.db2.gz WAFCHWPHCJWTHE-KEHDVNAUSA-O 1 0 513.875 7.833 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCC(C)CC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299838510 562887833 /nfs/dbraw/zinc/88/78/33/562887833.db2.gz UVKUURMGKLVPAN-UHFFFAOYSA-N 1 0 746.684 8.546 1 30 KKEFRO 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 562893787 /nfs/dbraw/zinc/89/37/87/562893787.db2.gz KQTPGINGQCKWDP-NLICZUPQSA-N 1 0 602.135 5.149 1 30 KKEFRO Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5[C@H](CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1 ZINC000473084214 562896870 /nfs/dbraw/zinc/89/68/70/562896870.db2.gz QZKUUTWEUPOQOZ-AVRDEDQJSA-N 1 0 567.465 6.270 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc21 ZINC000473103028 562898117 /nfs/dbraw/zinc/89/81/17/562898117.db2.gz NCIBLXKYFQIEMZ-QEFWSVNOSA-N 1 0 656.952 6.695 1 30 KKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc2ccccc21 ZINC000473106574 562898264 /nfs/dbraw/zinc/89/82/64/562898264.db2.gz XRSBBCFUQKCYAS-XUVWIJELSA-N 1 0 656.952 6.695 1 30 KKEFRO CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCc5nc(C)c(C)nc5C)c5ccccn5)cc4nc32)cc1 ZINC000473154963 562902274 /nfs/dbraw/zinc/90/22/74/562902274.db2.gz NMOUVAOSEFAXBN-UMSFTDKQSA-N 1 0 759.912 6.236 1 30 KKEFRO C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1 ZINC000473247407 562904976 /nfs/dbraw/zinc/90/49/76/562904976.db2.gz CQNLBGSXUTULGK-YQCHCMBFSA-N 1 0 623.838 6.812 1 30 KKEFRO C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@](O)(CC[NH+](C)C)c1cccc(Br)c1 ZINC000653697850 562907134 /nfs/dbraw/zinc/90/71/34/562907134.db2.gz VBVMGRCNUWHODZ-BHVANESWSA-N 1 0 638.606 7.647 1 30 KKEFRO COc1cc2c(cc(C#N)n2CCO)c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653719649 562908700 /nfs/dbraw/zinc/90/87/00/562908700.db2.gz VOEPLGKRDALOSS-UHFFFAOYSA-N 1 0 558.630 5.008 1 30 KKEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+]Cc1ccc(F)cc1)C1=CCOC1=O ZINC000653755629 562910921 /nfs/dbraw/zinc/91/09/21/562910921.db2.gz KLUDQICNAAFWEE-OZBBJWENSA-N 1 0 541.660 5.041 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccccc4)c4ccccc43)[C@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791942 562912706 /nfs/dbraw/zinc/91/27/06/562912706.db2.gz PGDSEUHFGXWWEG-PXLJZGITSA-N 1 0 541.675 5.348 1 30 KKEFRO Cc1n(CC(=O)c2ccccc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653793822 562912847 /nfs/dbraw/zinc/91/28/47/562912847.db2.gz CTUUDMGFJICPGG-ZPGRZCPFSA-N 1 0 555.702 5.657 1 30 KKEFRO CCCCCCCCCCCC[NH+]1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 ZINC000653905179 562917571 /nfs/dbraw/zinc/91/75/71/562917571.db2.gz PBRCYFDQLXGLLD-UHFFFAOYSA-N 1 0 578.805 8.522 1 30 KKEFRO N#Cc1c2ncnc(N3CC[NH+](CCc4ccccc4)CC3)c2n(C2CCCCCC2)c1C1CCCCCC1 ZINC000653912872 562917766 /nfs/dbraw/zinc/91/77/66/562917766.db2.gz KXDXDKJDPBMWPL-UHFFFAOYSA-N 1 0 524.757 7.001 1 30 KKEFRO C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)[NH+](C)C)CC[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085493572 565128753 /nfs/dbraw/zinc/12/87/53/565128753.db2.gz CBAKLDDYQIIIJT-UUSQESJCSA-N 1 0 637.814 6.125 1 30 biogenic,in-vitro KKEFRO CCc1cc(O)c2c3ccc(cc13)COc1cc(ccc1OC)CCC(=O)C[C@H](CCCCCCCc1cccc(NC(=[NH2+])NC)c1)OC#CC2 ZINC000085596045 565154083 /nfs/dbraw/zinc/15/40/83/565154083.db2.gz XQCQKWKBQHSRMR-BHVANESWSA-N 1 0 689.897 8.639 1 30 biogenic,in-vitro KKEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])C[C@H]1C=C3CC[C@@H](C)C[C@H]3[C@H]2[C@@H]1COC)CCO ZINC000085624907 565157840 /nfs/dbraw/zinc/15/78/40/565157840.db2.gz IPZFQZUCDPMAQP-PVVFGOPKSA-N 1 0 659.912 6.306 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H]1CC#CC[C@H](C)CC[C@@H]2[C@@H](COC)CC[C@@H]1NC(N)=[NH2+] ZINC000085624956 565157914 /nfs/dbraw/zinc/15/79/14/565157914.db2.gz POJUGMBXDPFKJW-LYBODTOYSA-N 1 0 615.859 6.535 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H]1C(=O)C[C@@H](c2ccc(O)c(OC)c2)[C@H](Cc2ccccc2)C#C[C@@H]2C[NH2+][C@H]3CCCC[C@@]3(c3ccc(O)c(O)c3)[C@@H]2[C@H]1O ZINC000085626119 565159516 /nfs/dbraw/zinc/15/95/16/565159516.db2.gz HGNUZLCOFZEHJI-RBNBYHSXSA-N 1 0 665.871 7.004 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)[NH3+])cc3)c2-c2ccc(O)cc2)c1 ZINC000085629832 565162139 /nfs/dbraw/zinc/16/21/39/565162139.db2.gz IYPCPWXGYDRQMI-GHGCAVAYSA-N 1 0 678.914 9.043 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc2c(c1)[C@@H](c1cc(C)cc(C)c1)CCN2 ZINC000085630518 565162831 /nfs/dbraw/zinc/16/28/31/565162831.db2.gz RISHRXKDXAANQK-IKMRSCSMSA-N 1 0 611.827 7.298 1 30 biogenic,in-vitro KKEFRO CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630481 565163023 /nfs/dbraw/zinc/16/30/23/565163023.db2.gz CRHBGXLUWAOKLR-GOJREDGKSA-N 1 0 662.871 7.804 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2CCOC)c1 ZINC000085630510 565163074 /nfs/dbraw/zinc/16/30/74/565163074.db2.gz DZLULTVJUAGIOV-WUZNFDRSSA-N 1 0 643.869 6.713 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630498 565163100 /nfs/dbraw/zinc/16/31/00/565163100.db2.gz AGRHJXQPUAIBKZ-CIMVZPIYSA-N 1 0 615.815 5.886 1 30 biogenic,in-vitro KKEFRO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)[NH2+]C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495395 571861521 /nfs/dbraw/zinc/86/15/21/571861521.db2.gz BZZQDUJJXJCFBF-XYTUVTBFSA-N 1 0 647.817 5.557 1 30 endogenous,in-man KKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000015906304 717112383 /nfs/dbraw/zinc/11/23/83/717112383.db2.gz LJKFYGXKWRCRGW-PDDXUVRFSA-O 1 0 509.457 5.903 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000169350099 717156231 /nfs/dbraw/zinc/15/62/31/717156231.db2.gz ZQLWHNQSPBQPNX-IARZGTGTSA-O 1 0 536.778 5.010 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC[N@+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000254005502 717169348 /nfs/dbraw/zinc/16/93/48/717169348.db2.gz DMYVLBXBDYFNPK-PILPWRDFSA-N 1 0 605.864 7.443 1 30 KKEFRO CCCCCCCCCCCCCCCC(=O)CCC[N+](C)(C)C[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O ZINC000299808859 717180323 /nfs/dbraw/zinc/18/03/23/717180323.db2.gz ALMJCGGZFLDJGR-ULNSLHSMSA-O 1 0 550.805 5.813 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(CC)CC3)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 ZINC000299876632 717181889 /nfs/dbraw/zinc/18/18/89/717181889.db2.gz GAJTXKJCAZLPNN-SSVRXCMJSA-N 1 0 565.907 7.522 1 30 KKEFRO CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OCCc3ccccc3)c2)c1 ZINC000085596208 291887442 /nfs/dbraw/zinc/88/74/42/291887442.db2.gz ZNRSMGYBDVPTFW-HKBQPEDESA-N 1 0 573.778 6.509 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)c(Cc5ccc(O)cc5)c(C[NH2+]C)c4)c3)(C1(C)C)[C@@]2(O)OC ZINC000085546226 291895711 /nfs/dbraw/zinc/89/57/11/291895711.db2.gz KGRLVQVINJGKPW-QRZZDFMSSA-N 1 0 585.741 5.123 1 30 biogenic,in-vitro KKEFRO C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]C)c4)c3)([C@]1(C)C1CCCCC1)[C@@]2(O)OC ZINC000085546288 291896314 /nfs/dbraw/zinc/89/63/14/291896314.db2.gz ZAPSRGSWJVXEHZ-XOEIKCBTSA-N 1 0 547.736 5.387 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H]4C[C@@]35CC3(CCCC3)[C@@](CCCCC)(C5)CC#Cc3c(cc(O)cc3NC[C@H](C)O)C[C@H]4NC(=[NH2+])NC)s2)s1 ZINC000085592290 291899072 /nfs/dbraw/zinc/89/90/72/291899072.db2.gz BBHGIJOJWNWWDJ-AWPSHRMRSA-N 1 0 793.156 9.963 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H]4C[C@@]35C[C@@H]([C@H](O)CO)[C@@H](C5)C3(C#Cc5c(cc(O)cc5NC[C@H](C)O)C[C@@H]4NC(=[NH2+])NC)CCCC3)s2)s1 ZINC000085592275 291898598 /nfs/dbraw/zinc/89/85/98/291898598.db2.gz DNCKRVAJCWXPAE-BLIGQXLESA-N 1 0 783.073 6.592 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H]4C[C@]35C[C@@H]([C@@H]3C#Cc6c(cc(O)cc6NC[C@@](C)(O)Cc6cccc(c6)C3)C[C@@H]4NC(=[NH2+])NC)C3(CCCC3)C5)s2)s1 ZINC000085592271 291899769 /nfs/dbraw/zinc/89/97/69/291899769.db2.gz MRPQMCCLMLVTKP-XCHQPVPUSA-N 1 0 825.157 9.407 1 30 biogenic,in-vitro KKEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H]1CC#CC[C@H](C)CC[C@H]2[C@H](COC)[C@@H](CO)C[C@@H]1NC(N)=[NH2+])CO ZINC000085624877 291918227 /nfs/dbraw/zinc/91/82/27/291918227.db2.gz UJXFWBLHKLUCGE-VSVIFORDSA-N 1 0 675.911 5.116 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)=O)[C@H](CCCNC(N)=[NH2+])COC)c1 ZINC000085625087 291918592 /nfs/dbraw/zinc/91/85/92/291918592.db2.gz OLDIBYUDHQKEJA-FRBOWPDWSA-N 1 0 543.749 5.341 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#C[C@@H](CCc1ccccc1)[C@H](NC(N)=[NH2+])CC[C@H](COC)C2 ZINC000085625044 291918981 /nfs/dbraw/zinc/91/89/81/291918981.db2.gz POUSCYQBVPJZGU-SZPIVPPWSA-N 1 0 613.843 6.413 1 30 biogenic,in-vitro KKEFRO CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c(Cc4ccc(C(N)[NH3+])cc4)c3-c3ccc(O)cc3)c2)CCCC1 ZINC000085629795 291922862 /nfs/dbraw/zinc/92/28/62/291922862.db2.gz VRJDLPSWYYDVQJ-LKUDQCMESA-N 1 0 662.871 8.407 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CCCOC)c3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629915 291922231 /nfs/dbraw/zinc/92/22/31/291922231.db2.gz NAKSBIUGWFHAPC-LCPOEGHPSA-N 1 0 588.789 6.832 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(O[C@]2(C[NH2+]C)CC[C@@H](CCC(=O)[O-])C2)c1O ZINC000085597019 291953621 /nfs/dbraw/zinc/95/36/21/291953621.db2.gz MGVNAQBQBFUCJT-OQCQPDHMSA-N 1 0 638.806 5.247 1 30 biogenic,in-vitro KKEFRO COC[C@H]1CC[C@@H](NC(N)=[NH2+])CC#Cc2c(CCC(=O)C=CCCC3CCCC3)cc(OC3CCCC3)c(O)c2C1 ZINC000085625066 291963149 /nfs/dbraw/zinc/96/31/49/291963149.db2.gz MTZSYNZFHOADNX-KSMLOJBMSA-N 1 0 563.783 5.724 1 30 biogenic,in-vitro KKEFRO C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@H]3CC2(CCCC2)C1 ZINC000085543073 291987560 /nfs/dbraw/zinc/98/75/60/291987560.db2.gz HPBZGQFVJQKYOU-KDZGAXFQSA-N 1 0 545.808 6.685 1 30 biogenic,in-vitro KKEFRO CCc1cc2c(nc1N)C#CCc1cc(O)c3c(c1[C@H]1Oc4c(ccc5c4[C@@]4(CC[C@@H](C4)C2)Cc2cc(O)cc(OC)c2-5)[C@@H]1COC(C)=O)C=C[C@@H]([NH2+]C)CO3 ZINC000085568285 519088617 /nfs/dbraw/zinc/08/86/17/519088617.db2.gz PXJNUKYBEUBRRE-ONCXVNBFSA-N 1 0 753.896 6.831 1 30 biogenic,in-vitro KKEFRO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CC[NH+](C3CCOCC3)CC2)c1 ZINC000003933471 561688066 /nfs/dbraw/zinc/68/80/66/561688066.db2.gz QLUBIGHSHIXEAX-UHFFFAOYSA-N 1 0 589.567 6.499 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003994916 561693689 /nfs/dbraw/zinc/69/36/89/561693689.db2.gz QBBGNPIZYIFEFU-RIGYWIICSA-N 1 0 668.506 7.811 1 30 KKEFRO N#CC(CC[NH+]1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)(c1ccccc1)c1ccccc1 ZINC000005741573 561698007 /nfs/dbraw/zinc/69/80/07/561698007.db2.gz LJCKNQZHEUWMQE-UHFFFAOYSA-N 1 0 545.735 6.481 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(Cl)nc2)cc1 ZINC000008860376 561708791 /nfs/dbraw/zinc/70/87/91/561708791.db2.gz UKEVTMRHQKMCHA-HHUHKSAISA-N 1 0 570.058 8.314 3 30 KKEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccc(F)cc1)Nc1ccccc1 ZINC000013489681 561715960 /nfs/dbraw/zinc/71/59/60/561715960.db2.gz BUPYUYBVAZOJLA-IZLXSDGUSA-N 1 0 531.701 5.325 1 30 KKEFRO CC(C)[NH+]1CCC(NC(=O)c2cc3cc(C#N)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000013646521 561722564 /nfs/dbraw/zinc/72/25/64/561722564.db2.gz NPNNJZJVTXOACX-UHFFFAOYSA-N 1 0 508.047 5.534 1 30 KKEFRO CC[NH+]1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000013648090 561722706 /nfs/dbraw/zinc/72/27/06/561722706.db2.gz IOLHPSAVXRSYSY-UHFFFAOYSA-N 1 0 510.535 6.906 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4C[NH+]4CCOCC4)ccc32)c(Cl)cc1Cl ZINC000013819362 561732439 /nfs/dbraw/zinc/73/24/39/561732439.db2.gz PRRFDTPNYZHVRD-UHFFFAOYSA-N 1 0 519.432 6.665 1 30 KKEFRO C[N@@H+](CC#CCCC1([C@@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821741 561732740 /nfs/dbraw/zinc/73/27/40/561732740.db2.gz IWRCLIMALJIXBT-WJOKGBTCSA-N 1 0 507.809 6.979 1 30 KKEFRO O[C@]1(C2(CCC#CC[NH+]3CCCCC3)SCCCS2)c2ccccc2Sc2ccc(Cl)cc21 ZINC000013821781 561732786 /nfs/dbraw/zinc/73/27/86/561732786.db2.gz VTRKHXLFFNTMQV-HHHXNRCGSA-N 1 0 516.197 6.876 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCC(O)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000013862215 561734777 /nfs/dbraw/zinc/73/47/77/561734777.db2.gz QTHJACLOGHWLAX-UHFFFAOYSA-N 1 0 501.414 5.391 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000014090044 561736403 /nfs/dbraw/zinc/73/64/03/561736403.db2.gz ADBZQEHOWMTDKJ-XDFJSJKPSA-N 1 0 561.828 7.382 1 30 KKEFRO CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C ZINC000014116020 561736820 /nfs/dbraw/zinc/73/68/20/561736820.db2.gz XQYLXELSYWWGOY-MRXNPFEDSA-N 1 0 548.507 6.003 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014236215 561738203 /nfs/dbraw/zinc/73/82/03/561738203.db2.gz GXEPSFVXTJGQOF-ZWXJPIIXSA-N 1 0 561.828 7.525 1 30 KKEFRO CCCCCCCCCCCC[NH2+][C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014252448 561738506 /nfs/dbraw/zinc/73/85/06/561738506.db2.gz QYHYUELMTGVPHC-HKBQPEDESA-N 1 0 507.807 9.307 1 30 KKEFRO CCCCCCCCCCCCCCCNC(=O)OC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000014243701 561738517 /nfs/dbraw/zinc/73/85/17/561738517.db2.gz CVIGDFVOFKMITI-IHLOFXLRSA-O 1 0 592.798 6.038 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CC[NH+]5CCOCC5)cc4)ccc32)c(Cl)cc1Cl ZINC000014945457 561743156 /nfs/dbraw/zinc/74/31/56/561743156.db2.gz QMVFBVREBZUIDM-UHFFFAOYSA-N 1 0 533.459 6.707 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)c1 ZINC000014947400 561744701 /nfs/dbraw/zinc/74/47/01/561744701.db2.gz XSJPRQMWFLDGBX-YKQZZPSBSA-N 1 0 597.539 7.789 1 30 KKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577481 561756685 /nfs/dbraw/zinc/75/66/85/561756685.db2.gz CRHJTOBJYLXEAY-LUDMRRRHSA-N 1 0 540.673 8.646 3 30 KKEFRO CC[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000023357834 561761833 /nfs/dbraw/zinc/76/18/33/561761833.db2.gz IWOICWOWBDKNPX-UHFFFAOYSA-N 1 0 552.531 7.031 1 30 KKEFRO CC[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4cc3OC)cc2)CC1 ZINC000023357916 561761928 /nfs/dbraw/zinc/76/19/28/561761928.db2.gz JRZDCQWEWLYACW-UHFFFAOYSA-N 1 0 576.528 6.979 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(C[NH+]5CCN(C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023357925 561761993 /nfs/dbraw/zinc/76/19/93/561761993.db2.gz DNGNIUMXZLVMAP-UHFFFAOYSA-N 1 0 532.475 6.580 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357928 561762004 /nfs/dbraw/zinc/76/20/04/561762004.db2.gz CVDJCAGQJXAZJI-UHFFFAOYSA-N 1 0 532.475 6.580 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026263359 561775916 /nfs/dbraw/zinc/77/59/16/561775916.db2.gz CXFWIZDXIZCABO-ARYMDKCUSA-N 1 0 642.455 7.025 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026264035 561775931 /nfs/dbraw/zinc/77/59/31/561775931.db2.gz JMPPRCIZOKGGHN-LDLOPFEMSA-N 1 0 636.858 8.730 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273440 561777537 /nfs/dbraw/zinc/77/75/37/561777537.db2.gz FSXYFNIZWAGZKI-UUWRZZSWSA-N 1 0 574.787 7.549 1 30 KKEFRO COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275326 561778072 /nfs/dbraw/zinc/77/80/72/561778072.db2.gz HVCQOFNIKZRLKI-WJOKGBTCSA-N 1 0 547.721 6.246 1 30 KKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)Cc3ccccc3)CC2)CC1 ZINC000026376489 561782157 /nfs/dbraw/zinc/78/21/57/561782157.db2.gz YGBFXINLTZYAPY-UHFFFAOYSA-N 1 0 558.744 5.487 1 30 KKEFRO CN(C(=O)[C@@H](CCCCC(N)=[NH2+])NC(=O)[C@H](CCCCC(N)=[NH2+])NC(=O)OCc1ccccc1)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c([O-])c2)cc1 ZINC000026380135 561783204 /nfs/dbraw/zinc/78/32/04/561783204.db2.gz ZDDFRNHHWJSVBN-XEIKXNLXSA-N 1 0 738.846 5.101 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026380986 561783309 /nfs/dbraw/zinc/78/33/09/561783309.db2.gz ORMFBQJKAWHTKC-FFEXHNSESA-N 1 0 677.513 8.708 1 30 KKEFRO CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401465 561788513 /nfs/dbraw/zinc/78/85/13/561788513.db2.gz NXAMGJRLSKEHIL-IBNRHXGOSA-N 1 0 709.477 7.868 1 30 KKEFRO C=C(C)c1cc2ccccc2c(C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026659348 561810081 /nfs/dbraw/zinc/81/00/81/561810081.db2.gz WJRMKNHQRABISX-FUGCVYLMSA-N 1 0 647.712 9.043 1 30 KKEFRO C#Cc1cc2ccccc2c(C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026667234 561811373 /nfs/dbraw/zinc/81/13/73/561811373.db2.gz MLIPSOYNUBZZGG-WXTZLZKPSA-N 1 0 631.669 7.991 1 30 KKEFRO COc1ccc(S(=O)(=O)N(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000026750874 561819714 /nfs/dbraw/zinc/81/97/14/561819714.db2.gz KSLUOGMHCJCRLQ-UHFFFAOYSA-N 1 0 632.577 5.145 1 30 KKEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cnc([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000026831713 561823145 /nfs/dbraw/zinc/82/31/45/561823145.db2.gz APUITEDEUGQVAF-VWLOTQADSA-N 1 0 562.627 5.163 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000026831974 561823182 /nfs/dbraw/zinc/82/31/82/561823182.db2.gz YHAJJCOJWJKFSB-UHFFFAOYSA-N 1 0 549.100 6.261 1 30 KKEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 ZINC000026846879 561826619 /nfs/dbraw/zinc/82/66/19/561826619.db2.gz UCANOSVRVFBCJE-GKPLWNPISA-N 1 0 541.534 5.608 1 30 KKEFRO COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@@H]3CCCCCCCCC[C@]23OC)cc(OC)c1 ZINC000026957781 561829372 /nfs/dbraw/zinc/82/93/72/561829372.db2.gz FHOXRZJXJBGHFO-FVAVWWOFSA-N 1 0 538.729 5.625 1 30 KKEFRO CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084130 561835784 /nfs/dbraw/zinc/83/57/84/561835784.db2.gz XVEKKCWHXJKEBY-CFJTZCMQSA-N 1 0 532.943 7.518 1 30 KKEFRO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086171 561836348 /nfs/dbraw/zinc/83/63/48/561836348.db2.gz WPOGBNFWYQLRKL-WTFZCVHDSA-N 1 0 548.942 7.086 1 30 KKEFRO CCCC[NH2+][C@@H](CC)C/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086799 561836503 /nfs/dbraw/zinc/83/65/03/561836503.db2.gz VDTAXQXKCJJTLG-RMHZRDKWSA-N 1 0 534.022 6.598 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090908 561837180 /nfs/dbraw/zinc/83/71/80/561837180.db2.gz YUHUYFZEZWKDKH-CTROIIRISA-N 1 0 511.280 6.613 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091443 561837252 /nfs/dbraw/zinc/83/72/52/561837252.db2.gz KSWLOMZLHFMSKS-OPBKRJIVSA-N 1 0 510.387 6.325 1 30 KKEFRO C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091450 561837321 /nfs/dbraw/zinc/83/73/21/561837321.db2.gz KSWLOMZLHFMSKS-WGGIXONOSA-N 1 0 510.387 6.325 1 30 KKEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCCC1)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091605 561837345 /nfs/dbraw/zinc/83/73/45/561837345.db2.gz QJPGIDVTIDRRCB-NTMICLKYSA-N 1 0 532.899 6.594 1 30 KKEFRO CC[NH+](CC)Cc1cccc(/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)c1 ZINC000027097374 561838106 /nfs/dbraw/zinc/83/81/06/561838106.db2.gz GSPQGCUYEWVCMT-BGRVRVNUSA-N 1 0 568.932 7.892 1 30 KKEFRO N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cccc2c1CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1 ZINC000027216892 561848653 /nfs/dbraw/zinc/84/86/53/561848653.db2.gz DGNXRGYPMUMLEU-YTTGMZPUSA-N 1 0 684.748 6.834 1 30 KKEFRO COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CC[NH+]1CCC(C(=O)N(C)C)(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027315316 561851508 /nfs/dbraw/zinc/85/15/08/561851508.db2.gz DATFLFHMJWWZJT-HHHXNRCGSA-N 1 0 692.688 6.208 1 30 KKEFRO COC(=O)c1ccc(C2CC[NH+](CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000027317121 561851740 /nfs/dbraw/zinc/85/17/40/561851740.db2.gz OJHOSFTWQCXDFZ-LQHGBSPUSA-N 1 0 690.693 7.668 1 30 KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000027406462 561855511 /nfs/dbraw/zinc/85/55/11/561855511.db2.gz OZPHYDNRAUDIRI-GDLZYMKVSA-N 1 0 549.723 5.108 1 30 KKEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000027414799 561856962 /nfs/dbraw/zinc/85/69/62/561856962.db2.gz LCNWZHSVYBAKGB-UHFFFAOYSA-N 1 0 529.639 5.279 1 30 KKEFRO C[NH2+]Cc1[nH]nnc1CN1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1 ZINC000027429201 561858931 /nfs/dbraw/zinc/85/89/31/561858931.db2.gz GSEXKIPDORFXEH-JRVVOHRXSA-N 1 0 561.502 5.378 1 30 KKEFRO C=CCN(c1ccc(C(F)(F)F)cn1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000027433868 561859764 /nfs/dbraw/zinc/85/97/64/561859764.db2.gz VMXYUCYCVWLMDE-LITSAYRRSA-N 1 0 554.701 6.380 1 30 KKEFRO CN(C[C@@H](c1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027441030 561860708 /nfs/dbraw/zinc/86/07/08/561860708.db2.gz JNEKMFLSGNIIOD-SANMLTNESA-N 1 0 608.042 7.209 1 30 KKEFRO Cc1ncnc(C)c1C(=O)N1CCC(C)([NH+]2CCC(/C(=N\OCC(F)(F)F)c3ccc(Br)cc3)CC2)CC1 ZINC000027519867 561863295 /nfs/dbraw/zinc/86/32/95/561863295.db2.gz ZERPEGMBBREZSL-BCJTWVECSA-N 1 0 596.492 5.546 1 30 KKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)c2)C[C@H]1C ZINC000027716639 561880221 /nfs/dbraw/zinc/88/02/21/561880221.db2.gz BJPIPSKGIBDMDN-ULPIOCOXSA-N 1 0 515.673 6.258 1 30 KKEFRO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C ZINC000027761934 561884087 /nfs/dbraw/zinc/88/40/87/561884087.db2.gz LYCSRKIBELQQIZ-YZIHRLCOSA-N 1 0 545.509 5.443 1 30 KKEFRO CN(C/C(=N\OCC(=O)NO)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027881788 561889180 /nfs/dbraw/zinc/88/91/80/561889180.db2.gz BYIHDKGDBKWQLV-ZYKAFZOCSA-N 1 0 701.479 5.901 1 30 KKEFRO COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027890270 561889842 /nfs/dbraw/zinc/88/98/42/561889842.db2.gz HXMZUPPJLGAPIV-ABASDMJMSA-N 1 0 700.491 6.569 1 30 KKEFRO CN(C/C(=N\OCF)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894447 561890166 /nfs/dbraw/zinc/89/01/66/561890166.db2.gz HLSABUHKBONAJY-XTMMBBRYSA-N 1 0 660.445 7.323 1 30 KKEFRO COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896499 561890296 /nfs/dbraw/zinc/89/02/96/561890296.db2.gz XFZQPQNPSOTOAL-GANGTWLCSA-N 1 0 686.508 7.042 1 30 KKEFRO CN(C/C(=N\OCCCn1cccn1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900646 561890885 /nfs/dbraw/zinc/89/08/85/561890885.db2.gz IVKBBTLEZLRUHI-ZYMAJTIOSA-N 1 0 736.572 7.682 1 30 KKEFRO CC(C)[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028110604 561902979 /nfs/dbraw/zinc/90/29/79/561902979.db2.gz MDFREDVMUDXVQO-UHFFFAOYSA-N 1 0 521.492 7.096 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028113354 561903424 /nfs/dbraw/zinc/90/34/24/561903424.db2.gz OZHWQXHMFVYGIW-VOTSOKGWSA-N 1 0 560.058 5.271 1 30 KKEFRO COc1cc2ncc(C#N)c(Nc3ccc(NCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028114348 561903537 /nfs/dbraw/zinc/90/35/37/561903537.db2.gz FRQFIGQZHAECJO-FNORWQNLSA-N 1 0 542.043 5.575 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCCC4)CC3)cc2)c1 ZINC000028118104 561904042 /nfs/dbraw/zinc/90/40/42/561904042.db2.gz MYYWIBITHFMYPW-UHFFFAOYSA-N 1 0 561.557 8.020 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028118777 561904248 /nfs/dbraw/zinc/90/42/48/561904248.db2.gz CAWAMBOTFXXXBZ-JXMROGBWSA-N 1 0 574.056 6.677 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CCCCC4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028125588 561904875 /nfs/dbraw/zinc/90/48/75/561904875.db2.gz IITZAVGTWUTYHX-DHZHZOJOSA-N 1 0 562.114 6.918 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1[C@H](C)CCC[C@H]1C ZINC000028125451 561904935 /nfs/dbraw/zinc/90/49/35/561904935.db2.gz YDUHWIGPWFJEMF-UQJHWKPTSA-N 1 0 624.185 8.239 1 30 KKEFRO 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 561907971 /nfs/dbraw/zinc/90/79/71/561907971.db2.gz YFIFXXYJJRIEKS-RJKGHIAFSA-N 1 0 625.766 5.900 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OCc1ccccc1 ZINC000028254332 561911326 /nfs/dbraw/zinc/91/13/26/561911326.db2.gz YBASQPCJYSWDGD-UHFFFAOYSA-N 1 0 667.736 7.949 1 30 KKEFRO CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OC ZINC000028254930 561911364 /nfs/dbraw/zinc/91/13/64/561911364.db2.gz XMGRQZIVEVXCCV-UHFFFAOYSA-N 1 0 563.584 5.646 1 30 KKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)cc(-c2ccccc2)c1O ZINC000028257746 561911764 /nfs/dbraw/zinc/91/17/64/561911764.db2.gz VCUNTUDVAHSMIJ-UHFFFAOYSA-N 1 0 584.046 7.165 1 30 KKEFRO COc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1C[NH+](C)C ZINC000028258085 561911854 /nfs/dbraw/zinc/91/18/54/561911854.db2.gz PIHMGFOHFZTVQY-UHFFFAOYSA-N 1 0 528.366 5.674 1 30 KKEFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Oc5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028260283 561912046 /nfs/dbraw/zinc/91/20/46/561912046.db2.gz CZRFRDAWELATKI-UHFFFAOYSA-N 1 0 592.626 5.543 1 30 KKEFRO COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CC[NH2+]C[C@@H]3c3ccc(C#N)cc3)c2=O)cc1 ZINC000028461431 561925262 /nfs/dbraw/zinc/92/52/62/561925262.db2.gz MMQSQGIXLQSGLH-QSSDJRQSSA-N 1 0 628.198 5.748 1 30 KKEFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028473057 561927272 /nfs/dbraw/zinc/92/72/72/561927272.db2.gz KYZDFCRRAMNNJS-QHCPKHFHSA-N 1 0 585.907 6.255 1 30 KKEFRO CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CC[C@H](c2ccccc2)c2ccc(C#N)cc2)CC1 ZINC000028527482 561932513 /nfs/dbraw/zinc/93/25/13/561932513.db2.gz DIPLNRQADIPKHH-WJOKGBTCSA-N 1 0 543.733 5.039 1 30 KKEFRO O=C(CCCCC(=O)NCCCC[NH+](Cc1ccccc1-c1ccccc1)Cc1ccccc1-c1ccccc1)NO ZINC000028527740 561932525 /nfs/dbraw/zinc/93/25/25/561932525.db2.gz FQLRJVGDNRXIME-UHFFFAOYSA-N 1 0 563.742 6.985 1 30 KKEFRO C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCC[N@@H+]1CC[C@H](O)C1 ZINC000028529617 561934307 /nfs/dbraw/zinc/93/43/07/561934307.db2.gz NQXCSAUVOHBELW-PBBNMVCDSA-N 1 0 579.528 5.907 1 30 KKEFRO C/C(CCC[N@@H+]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1 ZINC000028570537 561938911 /nfs/dbraw/zinc/93/89/11/561938911.db2.gz GVSFXLQJDMIWHM-PPMPQVTDSA-N 1 0 667.695 6.080 1 30 KKEFRO COc1ccc([C@@](C#N)(CCC(=O)OCCC[NH+]2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)C(C)C)cc1OC ZINC000028637489 561941713 /nfs/dbraw/zinc/94/17/13/561941713.db2.gz YBHDHWTWMFYGOP-VQJSHJPSSA-N 1 0 679.858 7.006 1 30 KKEFRO CN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(CNc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000028639323 561942531 /nfs/dbraw/zinc/94/25/31/561942531.db2.gz LELGPHWFJKFZJG-UHFFFAOYSA-N 1 0 522.505 6.501 1 30 KKEFRO C=CC[C@H]([NH2+][C@H](CO)c1ccccc1)c1cn(Cc2ccccc2Cl)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000028646695 561945258 /nfs/dbraw/zinc/94/52/58/561945258.db2.gz RGCWMUIONDSNMA-WUFINQPMSA-N 1 0 550.486 5.354 1 30 KKEFRO C[C@H]1CC[C@@H](CO)[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650023 561945816 /nfs/dbraw/zinc/94/58/16/561945816.db2.gz JSBKWKUNFQUTEC-RZXUJQHOSA-N 1 0 525.068 5.540 1 30 KKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1 ZINC000028764789 561959290 /nfs/dbraw/zinc/95/92/90/561959290.db2.gz IOKUPDFFGGHLDB-VQHVLOKHSA-N 1 0 553.588 5.638 1 30 KKEFRO CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)OCC[NH+]1CCCC1 ZINC000028823605 561968356 /nfs/dbraw/zinc/96/83/56/561968356.db2.gz LIRGSDSDLADIPH-UHFFFAOYSA-N 1 0 599.588 5.820 1 30 KKEFRO N#Cc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc32)C2CCC(CC3CCC([NH3+])CC3)CC2)cc1 ZINC000028826072 561971181 /nfs/dbraw/zinc/97/11/81/561971181.db2.gz ZGUGVYGIVPYDMM-UHFFFAOYSA-N 1 0 616.850 8.154 1 30 KKEFRO CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1 ZINC000029039592 561990060 /nfs/dbraw/zinc/99/00/60/561990060.db2.gz BNYUGOVGEXCJEV-AJQTZOPKSA-N 1 0 587.642 6.135 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(c2ccc(F)cc2)CC1)C1CC1 ZINC000029040103 561990389 /nfs/dbraw/zinc/99/03/89/561990389.db2.gz QWTVAFDNGVIQDB-XMMPIXPASA-N 1 0 530.528 6.775 1 30 KKEFRO C=CC[C@H](CC[NH+]1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029040116 561990524 /nfs/dbraw/zinc/99/05/24/561990524.db2.gz RUKNNWQAGKCTJS-JOCHJYFZSA-N 1 0 512.538 6.802 1 30 KKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH+]2CCC(c3cccc(F)c3)CC2)C1 ZINC000029041030 561990898 /nfs/dbraw/zinc/99/08/98/561990898.db2.gz ILPQLCKGOBBIPI-VPUSJEBWSA-N 1 0 558.582 7.554 1 30 KKEFRO CO/N=C(\COCC1CCCCC1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227133 562008436 /nfs/dbraw/zinc/00/84/36/562008436.db2.gz MVDJBOUERARHLW-AYGSIMBASA-N 1 0 547.567 7.050 1 30 KKEFRO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCc2ccc(O)c(OC)c2)cc1 ZINC000029130118 562002251 /nfs/dbraw/zinc/00/22/51/562002251.db2.gz LAZRAJWJPCBIIB-UHFFFAOYSA-N 1 0 547.055 5.610 1 30 KKEFRO CO/N=C(\COCc1ccc(-c2ccccc2)cc1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029225772 562008137 /nfs/dbraw/zinc/00/81/37/562008137.db2.gz GSAVCHSPAMSPRY-MLHGEDNYSA-N 1 0 617.617 8.337 1 30 KKEFRO CO/N=C(\COCc1cc(F)cc(F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029226523 562008400 /nfs/dbraw/zinc/00/84/00/562008400.db2.gz VFYXFXCGTLUNJI-UYSHJZHSSA-N 1 0 577.499 6.948 1 30 KKEFRO CO/N=C(\CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029227662 562008640 /nfs/dbraw/zinc/00/86/40/562008640.db2.gz XNVWNVRFENUWFF-VWNFKPHHSA-N 1 0 661.674 7.445 1 30 KKEFRO COc1ccccc1[C@@H]1C(C(=O)OCC[NH+](C)C)=C(C(=O)c2ccccc2)N=C2SC(c3c(Cl)cccc3Cl)=CN21 ZINC000029341756 562015377 /nfs/dbraw/zinc/01/53/77/562015377.db2.gz NGXHQBDFQRAXJY-MUUNZHRXSA-N 1 0 608.547 6.702 1 30 KKEFRO CCCCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)o1 ZINC000034801592 562041217 /nfs/dbraw/zinc/04/12/17/562041217.db2.gz WGYKISBFGGKWPU-PMERELPUSA-N 1 0 576.763 6.306 1 30 KKEFRO CCCCCCCCc1csc(N2CCc3cc(NC(=NC#N)Nc4ccc(CC[NH2+]C[C@H](O)c5cccnc5)cc4)ccc32)n1 ZINC000034801627 562041393 /nfs/dbraw/zinc/04/13/93/562041393.db2.gz QFCITAMWSYJESW-UMSFTDKQSA-N 1 0 636.870 7.171 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(c2ccsc2)CC1)c1ccc(F)cc1 ZINC000034804274 562043082 /nfs/dbraw/zinc/04/30/82/562043082.db2.gz YVYCNZXAEFCTJA-VWLOTQADSA-N 1 0 572.590 7.595 1 30 KKEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000036284679 562053328 /nfs/dbraw/zinc/05/33/28/562053328.db2.gz WJCKGSXDUATLFL-FYYLOGMGSA-N 1 0 587.578 5.719 1 30 KKEFRO COCC[N@H+](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 ZINC000036324387 562055353 /nfs/dbraw/zinc/05/53/53/562055353.db2.gz KUABBMFFSKTSBO-IOTOJMDBSA-N 1 0 507.490 6.834 1 30 KKEFRO CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1 ZINC000036331671 562056772 /nfs/dbraw/zinc/05/67/72/562056772.db2.gz ROQUWDZRXDUUDM-UHFFFAOYSA-O 1 0 590.826 6.703 1 30 KKEFRO CC(C)C[NH+]1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351512 562058503 /nfs/dbraw/zinc/05/85/03/562058503.db2.gz LMVPVMRVMHDAFR-YQKLYGQBSA-N 1 0 571.663 5.944 1 30 KKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)c(F)c4)C[C@H]23)CC1 ZINC000036351514 562058544 /nfs/dbraw/zinc/05/85/44/562058544.db2.gz XVSFYYGYTOVSTK-KODFZCBSSA-N 1 0 561.599 5.447 1 30 KKEFRO C[C@@H](O)[NH+]1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351634 562058827 /nfs/dbraw/zinc/05/88/27/562058827.db2.gz TVYAGYAFMIHBHE-HXUWFJFHSA-N 1 0 549.502 5.658 1 30 KKEFRO CC(C)[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351788 562059211 /nfs/dbraw/zinc/05/92/11/562059211.db2.gz QPKIOUVNRZQJNY-JGCGQSQUSA-N 1 0 561.557 7.190 1 30 KKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(C[NH+](C)C)s4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858227 562061734 /nfs/dbraw/zinc/06/17/34/562061734.db2.gz KLAGXVORWXBTRF-UHFFFAOYSA-N 1 0 537.472 6.697 1 30 KKEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146291 562065141 /nfs/dbraw/zinc/06/51/41/562065141.db2.gz MSDMSQHOLOYMKR-RWMGWMAGSA-N 1 0 600.767 6.685 3 30 KKEFRO CCCCCCCC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000038155741 562067987 /nfs/dbraw/zinc/06/79/87/562067987.db2.gz AZEVCZZGUBGTBK-VMPREFPWSA-N 1 0 546.752 6.818 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1scc[n+]1C)C(C)=O)OC ZINC000038157194 562068484 /nfs/dbraw/zinc/06/84/84/562068484.db2.gz MWXNHKRTKBDPIF-NDEPHWFRSA-O 1 0 598.871 7.060 1 30 KKEFRO CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1scc[n+]1C)C(C)=O)OC ZINC000038157195 562068492 /nfs/dbraw/zinc/06/84/92/562068492.db2.gz MWXNHKRTKBDPIF-MUUNZHRXSA-O 1 0 598.871 7.060 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1 ZINC000038157322 562068679 /nfs/dbraw/zinc/06/86/79/562068679.db2.gz DWOVIYISQRWPOO-IGYGKHONSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCCCCCC[n+]2ccsc2)O1 ZINC000038157341 562068684 /nfs/dbraw/zinc/06/86/84/562068684.db2.gz MUXBEKADRMISDN-ZWXJPIIXSA-N 1 0 538.903 9.396 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCCc2cccc[n+]2CC)C1 ZINC000038157368 562068825 /nfs/dbraw/zinc/06/88/25/562068825.db2.gz WSNXKOMRLAJUES-SMCANUKXSA-O 1 0 533.818 7.166 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1 ZINC000038157377 562068881 /nfs/dbraw/zinc/06/88/81/562068881.db2.gz LQWQBYSDJXOSGG-SAIUNTKASA-N 1 0 618.880 7.336 1 30 KKEFRO CCCCCCCCCCCCCCCCCNOC(=O)C[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157394 562068883 /nfs/dbraw/zinc/06/88/83/562068883.db2.gz MXSBWMHUIDVKGM-CQTOTRCISA-N 1 0 618.880 7.194 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(C(C)=O)c2ccc[n+](CC)c2)C1 ZINC000038157378 562068909 /nfs/dbraw/zinc/06/89/09/562068909.db2.gz XYUPKPQDTCLBDN-IGYGKHONSA-N 1 0 547.801 7.387 1 30 KKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157439 562069035 /nfs/dbraw/zinc/06/90/35/562069035.db2.gz UXPHFNPUHVITRY-FIRIVFDPSA-N 1 0 524.876 8.516 1 30 KKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157427 562069037 /nfs/dbraw/zinc/06/90/37/562069037.db2.gz SXXLEEZODPFHAR-ZFEZZJPFSA-N 1 0 589.882 8.162 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[C@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1 ZINC000038157498 562069135 /nfs/dbraw/zinc/06/91/35/562069135.db2.gz VJCKXAHVCJLOKM-ZQWAWDFXSA-N 1 0 559.856 8.536 1 30 KKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[n+]2cccc3ccccc32)C1 ZINC000038157479 562069139 /nfs/dbraw/zinc/06/91/39/562069139.db2.gz CQGQYTYLTBSORS-CQTOTRCISA-N 1 0 510.827 9.201 1 30 KKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(F)cc(F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157920 562069885 /nfs/dbraw/zinc/06/98/85/562069885.db2.gz FJLGKUVQHVCSRB-UHFFFAOYSA-N 1 0 513.632 7.199 1 30 KKEFRO CCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159112 562070289 /nfs/dbraw/zinc/07/02/89/562070289.db2.gz SFLKSFWICKMHDB-UHFFFAOYSA-O 1 0 507.764 7.873 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC ZINC000038159119 562070302 /nfs/dbraw/zinc/07/03/02/562070302.db2.gz JJQBLPIGGOMGMP-UHFFFAOYSA-N 1 0 579.871 9.034 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159126 562070307 /nfs/dbraw/zinc/07/03/07/562070307.db2.gz RAWUAVOKRQGQIS-UHFFFAOYSA-O 1 0 521.791 8.725 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038159130 562070429 /nfs/dbraw/zinc/07/04/29/562070429.db2.gz JKCWGCZSMPGEOS-UHFFFAOYSA-O 1 0 521.791 8.725 1 30 KKEFRO C[NH+](C)Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040413023 562075473 /nfs/dbraw/zinc/07/54/73/562075473.db2.gz UVEQLXUXABFFME-SANMLTNESA-N 1 0 516.049 5.242 1 30 KKEFRO Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)C[N@@H+](C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000040428750 562076582 /nfs/dbraw/zinc/07/65/82/562076582.db2.gz AGIRJMNLRPFDMT-UOZOOGAGSA-N 1 0 511.665 7.400 1 30 KKEFRO CC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCCCc4cc[nH+]c(N)c4)c3)[C@@H](O)[C@@H](CCC1)CC2 ZINC000085632051 560067601 /nfs/dbraw/zinc/06/76/01/560067601.db2.gz VZCDYFRTNLCASH-YVPJPYGASA-N 1 0 506.687 5.035 1 30 biogenic,in-vitro KKEFRO COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)cc(Cc2ccc3ccccc3c2)c1O ZINC000085630707 560068099 /nfs/dbraw/zinc/06/80/99/560068099.db2.gz JGCULZKSLVGBIP-FYWRMAATSA-N 1 0 527.705 7.027 1 30 biogenic,in-vitro KKEFRO CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2c[nH+]c(N)cc2CCc2ccccc2)CCCC1 ZINC000085630640 560068163 /nfs/dbraw/zinc/06/81/63/560068163.db2.gz XABOIYOCKCACEO-FOCLMDBBSA-N 1 0 582.785 7.826 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)nc1)CCCC(C)C ZINC000085630690 560068215 /nfs/dbraw/zinc/06/82/15/560068215.db2.gz QYSVSRFNXQYTSN-DKUDOZJNSA-N 1 0 537.745 6.123 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2ccccc2)c1 ZINC000085630596 560068238 /nfs/dbraw/zinc/06/82/38/560068238.db2.gz GZMQOUILVNVOAB-DKUDOZJNSA-N 1 0 557.735 5.907 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)C)[C@H](CCCNC(N)=[NH2+])COC)c1 ZINC000085625090 560069474 /nfs/dbraw/zinc/06/94/74/560069474.db2.gz CUCJIXTULXAQPM-CTCAEROOSA-N 1 0 543.793 6.408 1 30 biogenic,in-vitro KKEFRO CCCC=CC(=O)CCc1cc(C[C@H](CCCNC(N)=[NH2+])COC2CCCCC2)c(O)c(OC2CCCC2)c1 ZINC000085625121 560069493 /nfs/dbraw/zinc/06/94/93/560069493.db2.gz CMXPXFMZKHQCJW-PYVFBFEOSA-N 1 0 541.777 6.133 1 30 biogenic,in-vitro KKEFRO C[NH2+]Cc1cc(O)cc2c1C[C@@H]1CCC[C@H](C1)[C@@]13C[C@@H]4CC[C@H](CO)[C@@]([NH3+])([C@@H]4[C@@](C)(C4CCCC4)O1)[C@@H]3C#CC2 ZINC000085543045 560071207 /nfs/dbraw/zinc/07/12/07/560071207.db2.gz XFHOQABPSUNHNK-RCHGPHNCSA-N 1 0 546.796 5.090 1 30 biogenic,in-vitro KKEFRO CC(C)C[C@@H]1CC[C@@]2(C1)C[C@H]1C[C@H](C2)[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]4C(C)(C)O2)[C@@H]3C#CCc2cc(O)ccc2C1 ZINC000085543051 560071243 /nfs/dbraw/zinc/07/12/43/560071243.db2.gz UEVZRIVAQXYPPE-WUDMEMFUSA-N 1 0 559.835 6.643 1 30 biogenic,in-vitro KKEFRO C=C(C)[C@H]1CC2=C(C)C=C([C@@H]3CC[C@@H]4C[C@@H]5C[C@H]6C[C@H](O)[C@@H](O)C[C@@H]6[C@@H]5[C@]4(C)[NH2+]3)C[C@]2(C)C2(CCCC2)C1 ZINC000085550014 560071791 /nfs/dbraw/zinc/07/17/91/560071791.db2.gz UFTGDYBVJYKMSI-NWNYWXESSA-N 1 0 519.814 7.101 1 30 biogenic,in-vitro KKEFRO CCCCCCCCCCCCCCCCCCN=C(Nc1nccs1)Nc1cc(C)[nH+]c2ccccc12 ZINC000043226365 562647161 /nfs/dbraw/zinc/64/71/61/562647161.db2.gz NTPCUOYQTPUXOR-UHFFFAOYSA-N 1 0 535.846 9.950 1 30 KKEFRO CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043273885 562647291 /nfs/dbraw/zinc/64/72/91/562647291.db2.gz PVYFVRFKELNBRY-PGUFJCEWSA-N 1 0 640.781 7.997 1 30 KKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2ccc[n+](CCC)c2)cc1OC ZINC000043411722 562648344 /nfs/dbraw/zinc/64/83/44/562648344.db2.gz IRQDYMZHLCXEOT-UHFFFAOYSA-O 1 0 511.727 7.043 1 30 KKEFRO CCCCCCCCCCCCCCCC[N@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043574801 562649963 /nfs/dbraw/zinc/64/99/63/562649963.db2.gz WCOSRISHAVTTFS-QBROEMLDSA-N 1 0 527.787 6.159 1 30 KKEFRO CCCCCCCCNC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(F)cc3)cc2)CC1 ZINC000043845663 562650996 /nfs/dbraw/zinc/65/09/96/562650996.db2.gz LPHITUVHZSJYON-LJAQVGFWSA-N 1 0 542.740 5.344 1 30 KKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 ZINC000044018143 562651471 /nfs/dbraw/zinc/65/14/71/562651471.db2.gz IKPQMICFOOPDAA-HSZRJFAPSA-N 1 0 506.691 5.683 1 30 KKEFRO C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc21 ZINC000044308278 562654250 /nfs/dbraw/zinc/65/42/50/562654250.db2.gz JSXVISDJXOOTQQ-LOYHVIPDSA-N 1 0 623.750 5.451 1 30 KKEFRO N#Cc1ccc(CN2CCC[N@@H+](Cc3cccc(NC(=O)c4ccc(-c5ccccc5)cc4)c3)CC2)cc1 ZINC000045302368 562660565 /nfs/dbraw/zinc/66/05/65/562660565.db2.gz ILVWRGGEHVGKPF-UHFFFAOYSA-N 1 0 500.646 6.185 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCCN[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339436 562661609 /nfs/dbraw/zinc/66/16/09/562661609.db2.gz NUPNDTJATGHILB-NHCUHLMSSA-N 1 0 518.477 5.232 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NC3CCN(CC[NH+]4CCC(c5cn(CCO)c6ccccc56)CC4)CC3)cc2)cc1 ZINC000049626645 562667293 /nfs/dbraw/zinc/66/72/93/562667293.db2.gz UHIICTFGVYATSV-UHFFFAOYSA-N 1 0 575.757 5.246 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC[NH3+])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 ZINC000049670142 562668233 /nfs/dbraw/zinc/66/82/33/562668233.db2.gz IKUGOBIYIXTOAZ-PHANLVRGSA-N 1 0 528.822 5.442 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)NC3CCN(CC[NH+]4CCC(c5cn(CCO[C@H]6CCCCO6)c6ccccc56)CC4)CC3)cc2)cc1 ZINC000049710378 562671624 /nfs/dbraw/zinc/67/16/24/562671624.db2.gz XBZPOYDXPOMBIF-FAIXQHPJSA-N 1 0 659.875 6.797 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000049723147 562672999 /nfs/dbraw/zinc/67/29/99/562672999.db2.gz WUOUCPPKKSJTJL-ZRDIBKRKSA-N 1 0 634.592 7.623 1 30 KKEFRO CN(C[C@@H](c1cccc(C(F)(F)F)c1F)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049748397 562674727 /nfs/dbraw/zinc/67/47/27/562674727.db2.gz LGRZXLNZPQHKJH-VWLOTQADSA-N 1 0 641.594 7.575 1 30 KKEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777354 562679934 /nfs/dbraw/zinc/67/99/34/562679934.db2.gz VEFMPDZVTZNAQM-MIXAMLLLSA-N 1 0 576.646 5.599 1 30 KKEFRO CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(NC(C)C)=[NH+]C(C)C)cc1 ZINC000049803806 562686236 /nfs/dbraw/zinc/68/62/36/562686236.db2.gz YUUFKTNRCXBFJJ-XIFFEERXSA-N 1 0 582.858 8.239 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000049850879 562688780 /nfs/dbraw/zinc/68/87/80/562688780.db2.gz NPWLZEOUCFSAOQ-UHFFFAOYSA-N 1 0 686.963 10.644 1 30 KKEFRO C[NH+]1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 ZINC000049881757 562691111 /nfs/dbraw/zinc/69/11/11/562691111.db2.gz ZLCJQOQCUYDZNR-UHFFFAOYSA-N 1 0 525.419 5.766 1 30 KKEFRO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+](C)CCC4OCCO4)c(OC)cc32)cc1Cl ZINC000049898328 562692459 /nfs/dbraw/zinc/69/24/59/562692459.db2.gz QVDUVUBYNXXYOQ-UHFFFAOYSA-N 1 0 651.233 6.960 1 30 KKEFRO N#Cc1cccc(NC(=O)NC2CC[NH+](CCCCCNC(=O)[C@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000049917749 562693850 /nfs/dbraw/zinc/69/38/50/562693850.db2.gz FYBMVFLFURRRMP-RPWUZVMVSA-N 1 0 542.511 5.541 1 30 KKEFRO COc1c(C2CCN(CC[NH+]3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)ccc2c1CCCC2 ZINC000049917850 562694023 /nfs/dbraw/zinc/69/40/23/562694023.db2.gz CVYFGNLJSCMYSC-UHFFFAOYSA-N 1 0 590.812 6.434 1 30 KKEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3ccccn3)cc2)CC1 ZINC000049933131 562694898 /nfs/dbraw/zinc/69/48/98/562694898.db2.gz JLJLHTHYQPNRLZ-UHFFFAOYSA-N 1 0 583.762 5.305 1 30 KKEFRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=[NH2+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058655276 562701320 /nfs/dbraw/zinc/70/13/20/562701320.db2.gz SMVFXUCNDVZNJJ-HYJPRLOJSA-N 1 0 525.774 7.380 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c(Br)ccc2c3ccccc3ccc21 ZINC000059816851 562702385 /nfs/dbraw/zinc/70/23/85/562702385.db2.gz RNWUNTCUIMLSTP-GDLZYMKVSA-N 1 0 512.576 9.032 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c3cc(Cl)c(Cl)cc3c(Cl)cc21 ZINC000059796657 562702415 /nfs/dbraw/zinc/70/24/15/562702415.db2.gz OJVBKEXLJDFREF-SSEXGKCCSA-N 1 0 537.015 10.229 1 30 KKEFRO COC1CC[NH+](CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064261567 562704611 /nfs/dbraw/zinc/70/46/11/562704611.db2.gz GNEKQUCBCPJJEX-IQANXLHVSA-N 1 0 525.068 5.806 1 30 KKEFRO C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCCC1 ZINC000064261548 562704618 /nfs/dbraw/zinc/70/46/18/562704618.db2.gz PFKUHNZWTWSWTG-PEGYQXGSSA-O 1 0 510.077 6.326 1 30 KKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(CCNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000064251686 562704634 /nfs/dbraw/zinc/70/46/34/562704634.db2.gz HKWQUHYSLBTHAM-WZUFQYTHSA-N 1 0 631.464 6.977 1 30 KKEFRO CCO/N=C/c1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[NH+](C(C)C)C(C)C)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064437134 562705245 /nfs/dbraw/zinc/70/52/45/562705245.db2.gz IMOWHCDISGXWPA-QGWVVOQKSA-N 1 0 557.154 7.313 1 30 KKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc(Br)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000064516172 562706519 /nfs/dbraw/zinc/70/65/19/562706519.db2.gz LURCFFDBCDSPAQ-JPZGVGIDSA-N 1 0 537.546 6.784 1 30 KKEFRO C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)C[NH2+]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064527034 562706764 /nfs/dbraw/zinc/70/67/64/562706764.db2.gz RCZBGEWMFPGPIF-XORNHQRDSA-N 1 0 515.498 5.425 1 30 KKEFRO CCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 ZINC000064560571 562708543 /nfs/dbraw/zinc/70/85/43/562708543.db2.gz HYKOWZCNXLGPKV-PMERELPUSA-O 1 0 562.860 7.638 1 30 KKEFRO CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CC[N@@H+]3C)[C@H]1O5 ZINC000064633852 562708938 /nfs/dbraw/zinc/70/89/38/562708938.db2.gz GODGZZGKTZQSAL-VXFFQEMOSA-N 1 0 585.829 8.324 1 30 in-man KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH+]2CCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073960 562709639 /nfs/dbraw/zinc/70/96/39/562709639.db2.gz FPWCNBSUXRQTLF-JTHBVZDNSA-N 1 0 531.516 6.635 1 30 KKEFRO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH2+]C2CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066076197 562710105 /nfs/dbraw/zinc/71/01/05/562710105.db2.gz VPSGABLRZGFPPI-CFJRQAHESA-N 1 0 545.543 7.242 1 30 KKEFRO CO[C@@H](Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000066104436 562711714 /nfs/dbraw/zinc/71/17/14/562711714.db2.gz IHQHQYDJCSAWCM-SANMLTNESA-N 1 0 534.582 6.073 1 30 KKEFRO Cc1cc(C#N)cc2nc(-c3ccc(NC[C@@H](O)C[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066104444 562711727 /nfs/dbraw/zinc/71/17/27/562711727.db2.gz FLILCMVWRWFVSR-RUZDIDTESA-N 1 0 535.570 5.289 1 30 KKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=[NH+][C@@H]1c1ccc(Br)cc1 ZINC000066165850 562714014 /nfs/dbraw/zinc/71/40/14/562714014.db2.gz PFZZWMHWSLXUQX-MUUNZHRXSA-N 1 0 557.492 6.123 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071316429 562717919 /nfs/dbraw/zinc/71/79/19/562717919.db2.gz PXFVKSQWHQFTSR-VKGTZQKMSA-N 1 0 605.488 7.320 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC([C@@H](Oc2ccccc2C#N)c2ccc(C(F)(F)F)cc2)CC1 ZINC000071330870 562719197 /nfs/dbraw/zinc/71/91/97/562719197.db2.gz KFLZBSIZBHCUHQ-VKGTZQKMSA-N 1 0 605.488 7.320 1 30 KKEFRO CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 ZINC000072111400 562721911 /nfs/dbraw/zinc/72/19/11/562721911.db2.gz FPTMCFFJUDZAPI-UHFFFAOYSA-N 1 0 513.360 9.168 1 30 KKEFRO CS(=O)(=O)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072177798 562731877 /nfs/dbraw/zinc/73/18/77/562731877.db2.gz MNIAYIUILXIONO-HBAMXUDRSA-N 1 0 701.760 9.611 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccncc4)c3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073220446 562736238 /nfs/dbraw/zinc/73/62/38/562736238.db2.gz IHQVLYIGDGYRJA-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO Cc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073224780 562736731 /nfs/dbraw/zinc/73/67/31/562736731.db2.gz AKSBJSCHRGVNRM-UHFFFAOYSA-N 1 0 557.654 6.347 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccccc4)c3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073224838 562736760 /nfs/dbraw/zinc/73/67/60/562736760.db2.gz LYARJBPEOJCWQO-UHFFFAOYSA-N 1 0 538.651 6.742 1 30 KKEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccn3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073240611 562736881 /nfs/dbraw/zinc/73/68/81/562736881.db2.gz MBETWUSANGLLRC-UHFFFAOYSA-N 1 0 539.639 6.137 1 30 KKEFRO C=C(C(=O)OCCCCCCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000073312055 562737904 /nfs/dbraw/zinc/73/79/04/562737904.db2.gz PFJGQZIBNINLHB-PUFWETDBSA-N 1 0 520.758 6.590 1 30 KKEFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2cccc(C#N)c2)c2ccc(C#N)cc2)CC1 ZINC000082153694 562740192 /nfs/dbraw/zinc/74/01/92/562740192.db2.gz HHXWJTVWFOGNJU-NRFANRHFSA-N 1 0 561.517 5.811 1 30 KKEFRO CCCCCCCCc1c2ccc(OC)c(OC(=O)c3ccc(C)cc3)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084605018 562744342 /nfs/dbraw/zinc/74/43/42/562744342.db2.gz QKGZHTDXNDLVPW-UHFFFAOYSA-N 1 0 552.691 7.518 1 30 KKEFRO O=C1C=C(CCCCCCCCCC[P+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc21 ZINC000084618703 562745108 /nfs/dbraw/zinc/74/51/08/562745108.db2.gz LUKAYYUAJJXCCI-UHFFFAOYSA-N 1 0 601.791 11.121 1 30 KKEFRO O=C(C(=Cc1ccc(F)cc1F)Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)c1ccc(Cl)cc1 ZINC000084652762 562746635 /nfs/dbraw/zinc/74/66/35/562746635.db2.gz BHYUQUGPMXPUCF-ANMAPYRRSA-N 1 0 574.414 8.569 1 30 KKEFRO CNCC(=O)OCc1c(F)cccc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095536621 562753995 /nfs/dbraw/zinc/75/39/95/562753995.db2.gz DATJRULJAATFNZ-MXWWLENJSA-N 1 0 734.781 5.329 1 30 KKEFRO CNCC(=O)OCc1cc(F)ccc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095540011 562755467 /nfs/dbraw/zinc/75/54/67/562755467.db2.gz CWEDMKSBPXNIAK-UARJTGKKSA-N 1 0 734.781 5.329 1 30 KKEFRO CC[NH+](CC)Cc1ccc([C@H]2O[C@@H]2[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1 ZINC000095542294 562756640 /nfs/dbraw/zinc/75/66/40/562756640.db2.gz IRFZETIBOKTSFZ-MQBUIIJTSA-N 1 0 754.365 5.966 1 30 KKEFRO COc1cccc(-c2ccccc2C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(N[C@@H](CC[NH+](C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1 ZINC000095544838 562757889 /nfs/dbraw/zinc/75/78/89/562757889.db2.gz DGBYHJUCTVURMG-DHUJRADRSA-N 1 0 809.027 7.811 1 30 KKEFRO CSc1ccccc1C[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544825 562757911 /nfs/dbraw/zinc/75/79/11/562757911.db2.gz QSDXQZWJLWBNKS-SSEXGKCCSA-N 1 0 748.997 6.857 1 30 KKEFRO CCCCN(C(=O)NCc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544834 562757915 /nfs/dbraw/zinc/75/79/15/562757915.db2.gz VFBJZRYULVHBCK-UHFFFAOYSA-N 1 0 811.440 7.607 1 30 KKEFRO C=CCN(C(=O)Nc1ccc(C#N)cc1)C1CC[NH+](CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1 ZINC000095544903 562758006 /nfs/dbraw/zinc/75/80/06/562758006.db2.gz XYEPVVHWYTWZCA-UHFFFAOYSA-N 1 0 781.370 7.315 1 30 KKEFRO CCCCCCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095561644 562763485 /nfs/dbraw/zinc/76/34/85/562763485.db2.gz VUCJUOMORJYBBS-UHFFFAOYSA-O 1 0 566.803 8.118 1 30 KKEFRO N#Cc1ccc2nc(-c3ccc(C[NH+]4CCC(n5c6ccccc6[nH]c5=O)CC4)cc3)c(-c3ccccc3)nc2c1 ZINC000095565659 562764718 /nfs/dbraw/zinc/76/47/18/562764718.db2.gz VTRSTVAEWHDNRR-UHFFFAOYSA-N 1 0 536.639 6.728 3 30 KKEFRO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2 ZINC000095576864 562770757 /nfs/dbraw/zinc/77/07/57/562770757.db2.gz CLGRDIKRJXQZCJ-CLCCEFQUSA-N 1 0 503.643 5.672 1 30 KKEFRO 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](NC(=O)[C@H](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000095577729 562771091 /nfs/dbraw/zinc/77/10/91/562771091.db2.gz UASNCLNTOSFQBJ-HJCNJGKSSA-N 1 0 554.816 5.972 1 30 KKEFRO 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)c5c(cc4O[C@]123)OC(C)(C)C=C5 ZINC000095588937 562774813 /nfs/dbraw/zinc/77/48/13/562774813.db2.gz LVBPROXCHBGDNY-VGVYAZIRSA-N 1 0 547.692 5.509 1 30 KKEFRO CNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095595702 562776773 /nfs/dbraw/zinc/77/67/73/562776773.db2.gz XJGXNXYBRRLEED-UHFFFAOYSA-N 1 0 671.673 5.966 1 30 KKEFRO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CC[C@H](NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095610094 562784182 /nfs/dbraw/zinc/78/41/82/562784182.db2.gz SQNPCQVHVHOWEK-IAPKVFQHSA-N 1 0 754.600 6.079 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCc3ccc(Oc4ccccc4)cc3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665556 562788181 /nfs/dbraw/zinc/78/81/81/562788181.db2.gz GCJIQCJGIRTHIS-WKXDFKECSA-N 1 0 650.845 6.085 1 30 KKEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665528 562788204 /nfs/dbraw/zinc/78/82/04/562788204.db2.gz ZTBPCZMKKHZXLN-OXCVABKISA-N 1 0 620.819 6.282 1 30 KKEFRO C#CCN1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695981 562788482 /nfs/dbraw/zinc/78/84/82/562788482.db2.gz PZWAMLJMRJINKY-MHZLTWQESA-N 1 0 586.792 7.387 1 30 KKEFRO CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO ZINC000095867144 562789798 /nfs/dbraw/zinc/78/97/98/562789798.db2.gz VUKKQKWUKXUOKX-RRWSSTOASA-N 1 0 652.905 6.386 1 30 KKEFRO COc1ncccc1-c1ccccc1CN1c2ccc(N3CC[NH2+]CC3)cc2Cc2cc(-c3ccc(C#N)cc3)oc2C1=O ZINC000096270545 562793226 /nfs/dbraw/zinc/79/32/26/562793226.db2.gz NCJWOQTWADZUFB-UHFFFAOYSA-N 1 0 581.676 6.050 1 30 KKEFRO CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272746 562794196 /nfs/dbraw/zinc/79/41/96/562794196.db2.gz AOSMXMQXMNTPTA-DEULAIJSSA-N 1 0 676.471 9.081 1 30 KKEFRO CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC[N@@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272755 562794242 /nfs/dbraw/zinc/79/42/42/562794242.db2.gz LALVBXRANWWZCQ-HUAZARHOSA-N 1 0 628.685 6.284 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=S)N/N=C/c2ccco2)cc1F ZINC000096283561 562794895 /nfs/dbraw/zinc/79/48/95/562794895.db2.gz WLKUQLSXWZFLIC-FMFFXOCNSA-N 1 0 577.682 6.343 1 30 KKEFRO Cc1n(CC(=O)c2ccc(Br)cc2)cc[n+]1[C@H](c1ccccc1)c1ccc2oc3ccccc3c2c1 ZINC000096915814 562801120 /nfs/dbraw/zinc/80/11/20/562801120.db2.gz QXPZGBPPCYIEQP-WJOKGBTCSA-N 1 0 536.449 7.267 1 30 KKEFRO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@H+](C)C[C@@H](c2ccc(F)cc2)[C@@]32CCC/C(=C\c3ccc(F)cc3)C2=O)CC1 ZINC000096934416 562803804 /nfs/dbraw/zinc/80/38/04/562803804.db2.gz ZAJXTBMOYZKICU-REJZOPRKSA-N 1 0 596.722 5.264 1 30 KKEFRO CCCCCCCCCCCCCCCCCC(=O)n1c2ccccc2c2c1cccc2OC[C@@H](O)C[NH2+]CCOc1ccccc1OC ZINC000096939590 562804806 /nfs/dbraw/zinc/80/48/06/562804806.db2.gz RHGIAMRNZFSNJT-UMSFTDKQSA-N 1 0 672.951 10.113 1 30 KKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CC[C@H]([NH+]2CCC(c3ccc(F)cc3)CC2)CC1 ZINC000100801930 562808003 /nfs/dbraw/zinc/80/80/03/562808003.db2.gz GENLRMUFBFSRLA-OZIXAUCHSA-N 1 0 606.626 8.240 1 30 KKEFRO CS/C(=N/C#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193547 562809780 /nfs/dbraw/zinc/80/97/80/562809780.db2.gz PCKFHDSMTDRGJM-BBNFOJLBSA-N 1 0 526.754 6.137 1 30 KKEFRO C=CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000103198936 562816001 /nfs/dbraw/zinc/81/60/01/562816001.db2.gz GTGLZPALDNZNII-MUUNZHRXSA-N 1 0 590.746 5.182 1 30 KKEFRO Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCC[N@@H+](C)CCCNc3ccnc4cc(Cl)ccc43)cc2)o1 ZINC000103233327 562818440 /nfs/dbraw/zinc/81/84/40/562818440.db2.gz TZUDBSSKNHTKAI-MDWZMJQESA-N 1 0 545.083 6.240 1 30 KKEFRO O[C@H](C[NH2+][C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115425988 562828901 /nfs/dbraw/zinc/82/89/01/562828901.db2.gz JNNFZUXNUZEADM-UNMCSNQZSA-N 1 0 520.876 6.282 1 30 KKEFRO COc1ccc(C(=[NH2+])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 562831003 /nfs/dbraw/zinc/83/10/03/562831003.db2.gz SOUJSTIQSQOKSU-MAGPSZRDSA-N 1 0 508.659 5.369 1 30 KKEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C)c2C#N)n1 ZINC000138517933 562831984 /nfs/dbraw/zinc/83/19/84/562831984.db2.gz HPMBFZIPRNMYPQ-UHFFFAOYSA-N 1 0 558.536 5.183 1 30 KKEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCC[NH2+]1 ZINC000144117036 562835761 /nfs/dbraw/zinc/83/57/61/562835761.db2.gz BXYUWIKGVQXGEA-ZUURVNMSSA-N 1 0 569.065 6.123 1 30 KKEFRO CC(C)[NH+](C(C)C)P(OCCC#N)O[C@@H]1C[C@@H](n2cnc3c2nc[nH]c3=O)O[C@H]1COC(=O)NCCCCCCNC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1 ZINC000161611502 562849162 /nfs/dbraw/zinc/84/91/62/562849162.db2.gz XNZNOMAAPCEKGO-KBYCYTGXSA-N 1 0 832.940 7.683 1 30 KKEFRO CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CC[NH+](C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000164569385 562849609 /nfs/dbraw/zinc/84/96/09/562849609.db2.gz JUBHXYXBCRSDRN-NFBKMPQASA-N 1 0 667.577 6.642 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(Br)c2ccccc12 ZINC000169305682 562853453 /nfs/dbraw/zinc/85/34/53/562853453.db2.gz UNAKQLQHJGBRMY-SGXNBDLFSA-N 1 0 711.553 8.644 1 30 KKEFRO CCCCCC(N[C@H](C)CCC[NH+](CC)CC)=C1C(=O)[C@@H](CCSC)N(C(=O)C[C@@H](C)CC(C)(C)C)C1=O ZINC000169309203 562854247 /nfs/dbraw/zinc/85/42/47/562854247.db2.gz FISVJKOVWSOWHL-HIZHUBAVSA-N 1 0 551.882 6.443 1 30 KKEFRO COc1ccc2c(cc(C#N)cc2C(=O)N(C)C[C@@H](CC[NH+]2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000169318216 562856087 /nfs/dbraw/zinc/85/60/87/562856087.db2.gz WZLOJPYJNHNCHL-GCDXOJGYSA-N 1 0 662.683 7.890 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000169335801 562859721 /nfs/dbraw/zinc/85/97/21/562859721.db2.gz NXJZYXAFHJSPLX-MGBGTMOVSA-N 1 0 555.634 9.999 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc21 ZINC000169336119 562859810 /nfs/dbraw/zinc/85/98/10/562859810.db2.gz DJNRBLOHVNXOKJ-XIFFEERXSA-N 1 0 524.189 9.445 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(Cl)sc21 ZINC000169336918 562859892 /nfs/dbraw/zinc/85/98/92/562859892.db2.gz LKEFEJVNPYOEIH-AREMUKBSSA-N 1 0 543.044 10.291 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2sccc21 ZINC000169336962 562859899 /nfs/dbraw/zinc/85/98/99/562859899.db2.gz AHAZSORXBVWRTN-HHHXNRCGSA-N 1 0 518.605 9.093 1 30 KKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2cc(Cl)cc(Cl)c2nc1-c1ccc(Cl)cc1 ZINC000169337306 562860000 /nfs/dbraw/zinc/86/00/00/562860000.db2.gz QIGBNIPLAWINGJ-LJAQVGFWSA-N 1 0 564.041 10.138 1 30 KKEFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(C(F)(F)F)ccc21 ZINC000169337880 562860159 /nfs/dbraw/zinc/86/01/59/562860159.db2.gz FQAFOXMSJRXOFG-FOIQADDNSA-N 1 0 509.412 7.615 1 30 KKEFRO CN(C[C@@H](CC[NH+]1CCC(c2ccc(F)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000169352830 562863256 /nfs/dbraw/zinc/86/32/56/562863256.db2.gz WYCHLXSSGXSMKZ-WWUDGXSDSA-N 1 0 650.647 8.020 1 30 KKEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H]([NH3+])CC(C)C)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353255 562863401 /nfs/dbraw/zinc/86/34/01/562863401.db2.gz GLAZWJAYNAGIDC-GBTABNTHSA-N 1 0 599.838 5.392 1 30 KKEFRO N#Cc1ccc([C@@H]2C[C@H]([NH+]3CCOCC3)CC[C@H]2C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 ZINC000169701285 562867993 /nfs/dbraw/zinc/86/79/93/562867993.db2.gz IJXHXOIPPCMUSL-NLDZOOGBSA-N 1 0 515.604 5.327 1 30 KKEFRO Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](C)[C@@H](OCCC#N)[C@@H]([NH3+])C3)ccc2F)c(F)c1 ZINC000207197875 562876676 /nfs/dbraw/zinc/87/66/76/562876676.db2.gz JIRRCQJZLNTIIP-TXBASWQMSA-N 1 0 523.559 5.261 1 30 KKEFRO N=C(Nc1cccc(COC[C@@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000222227124 562879802 /nfs/dbraw/zinc/87/98/02/562879802.db2.gz GPVRORSBZUBDJB-LOSJGSFVSA-N 1 0 545.734 5.348 1 30 KKEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299839342 562888165 /nfs/dbraw/zinc/88/81/65/562888165.db2.gz XXKOUGFWCFKCQQ-UHFFFAOYSA-N 1 0 718.630 7.910 1 30 KKEFRO CCCC[C@@H]1C(=O)N(C[C@H]2CC[C@H](O)CC2)CCC12CC[NH+](C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2 ZINC000299848994 562890384 /nfs/dbraw/zinc/89/03/84/562890384.db2.gz RULYZVMITBLBQD-MJLPRTPSSA-N 1 0 591.841 5.237 1 30 KKEFRO N#CNC(=NCCCCCCOc1ccc(Cl)cc1)N=c1ccn(COC(=O)OCCCCCCCCC[NH3+])cc1 ZINC000377833738 562896213 /nfs/dbraw/zinc/89/62/13/562896213.db2.gz AADBERPRDIDOFO-UHFFFAOYSA-N 1 0 587.165 5.908 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653688000 562906591 /nfs/dbraw/zinc/90/65/91/562906591.db2.gz LRYNGGMFNCGTJT-DGKNVMSKSA-N 1 0 597.844 7.202 1 30 KKEFRO CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653767922 562911700 /nfs/dbraw/zinc/91/17/00/562911700.db2.gz RHFHVSZXPAAACQ-JCGRVDTESA-N 1 0 589.743 6.554 1 30 KKEFRO Cc1cc2c(cc1C)[n+](CC(=O)N1CC[C@@]3(C)c4ccccc4N(C)[C@H]13)cn2CC(=O)c1ccc(Br)cc1 ZINC000653781849 562912167 /nfs/dbraw/zinc/91/21/67/562912167.db2.gz XVGYQBLNWUEULF-JSOSNVBQSA-N 1 0 572.527 5.157 1 30 KKEFRO C[C@@]12CCN(C(=O)C[n+]3cn(CC(=O)c4ccccc4)c4ccccc43)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000653791939 562912704 /nfs/dbraw/zinc/91/27/04/562912704.db2.gz PGDSEUHFGXWWEG-GPOMZPHUSA-N 1 0 541.675 5.348 1 30 KKEFRO COc1ccc(C(=O)Cn2c[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c3cc(C)c(C)cc32)cc1 ZINC000653792955 562912777 /nfs/dbraw/zinc/91/27/77/562912777.db2.gz SPYFGNXXKYYAOU-AMAPPZPBSA-N 1 0 599.755 5.974 1 30 KKEFRO COc1ccc(C(=O)Cn2c(C)[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c3ccccc32)cc1 ZINC000653793840 562912830 /nfs/dbraw/zinc/91/28/30/562912830.db2.gz FBTCETSDHLRVOS-BCRBLDSWSA-N 1 0 585.728 5.665 1 30 KKEFRO CC(C)[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653843478 562915021 /nfs/dbraw/zinc/91/50/21/562915021.db2.gz DSDWJRWQTOQHQZ-QXNWPYRLSA-N 1 0 607.715 5.282 1 30 KKEFRO CCCCCCCCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653864153 562916153 /nfs/dbraw/zinc/91/61/53/562916153.db2.gz OLLHHCHPTJVJRM-UHFFFAOYSA-N 1 0 601.853 9.880 1 30 KKEFRO CCCCCCCCCCCCCCCCCC[NH2+]CCOc1ccc(C(=O)c2c3ccc(O)cc3sc2-c2ccc(O)cc2)cc1 ZINC000653867738 562916297 /nfs/dbraw/zinc/91/62/97/562916297.db2.gz GFCFUOCRAPFTJE-UHFFFAOYSA-N 1 0 657.961 11.440 1 30 KKEFRO NC1=[NH+][C@@H](CO)C[C@@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c2ccc3ccccc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510090 565134327 /nfs/dbraw/zinc/13/43/27/565134327.db2.gz WHKYDWDIUFTABD-JZZOXYHGSA-N 1 0 644.837 5.275 1 30 biogenic,in-vitro KKEFRO NC1=[NH+]CC[C@@H](C(=CC(=O)[O-])[C@H](C[C@H]2C=Cc3cc4ccccc4cc3[C@@H]2CCCCCC[C@H](C=O)CCCO)NC2=[NH+]CC=C2)N1 ZINC000085510059 565134330 /nfs/dbraw/zinc/13/43/30/565134330.db2.gz CQSYHXIZTCJZKP-CWEZNCAZSA-N 1 0 638.833 6.167 1 30 biogenic,in-vitro KKEFRO C[C@@]12CC[C@H](COC3CCCC3)[C@@]34CC[C@@H](CO)[C@@]([NH3+])([C@H]13)[C@@H]1C#CCc3cc(O)ccc3C[C@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2 ZINC000085542942 565140132 /nfs/dbraw/zinc/14/01/32/565140132.db2.gz BSVLJTOGUNWHHA-IKMVFYCYSA-N 1 0 627.910 7.090 1 30 biogenic,in-vitro KKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4([C@@H](Cc5cc(O)cc(NC[C@H](C)O)c5)NC(=[NH2+])NC)CC[C@@H]5CCC[C@]53C4)s2)s1 ZINC000085592317 565146983 /nfs/dbraw/zinc/14/69/83/565146983.db2.gz MCCCTDRRAXTYDT-WNSCUCOXSA-N 1 0 658.934 7.251 1 30 biogenic,in-vitro KKEFRO CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC)c(O)c(O[C@]2(C[NH2+]C)CC[C@H](CCC(=O)[O-])C2)c1 ZINC000085597016 565156676 /nfs/dbraw/zinc/15/66/76/565156676.db2.gz WZDVFJFCEVKCIE-JZJFJWGASA-N 1 0 666.860 6.171 1 30 biogenic,in-vitro KKEFRO CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(O[C@@]2(C[NH2+]C)CC[C@@H](CC3(C(=O)[O-])CCCCC3)C2)c1O ZINC000085597033 565156752 /nfs/dbraw/zinc/15/67/52/565156752.db2.gz QKFYGHYCYBHWGC-YELNFRJVSA-N 1 0 664.844 5.925 1 30 biogenic,in-vitro KKEFRO COc1cc([C@H]2CC(=O)C[C@@]3(O)CC[C@]45CCCC[C@@]4(c4ccc(O)c(O)c4)[C@H]3[C@H](C#C[C@@H]2Cc2ccccc2)C[NH2+]5)c(CO)cc1O ZINC000085626044 565159506 /nfs/dbraw/zinc/15/95/06/565159506.db2.gz FMZGECZGWMWCDV-PWPNRCOQSA-N 1 0 651.800 5.224 1 30 biogenic,in-vitro KKEFRO CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)CCN[C@H]4[NH3+])c2-c2ccc(O)cc2)c1 ZINC000085629843 565162202 /nfs/dbraw/zinc/16/22/02/565162202.db2.gz FTNIORMEYNKANM-VASLLSHASA-N 1 0 634.817 7.424 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1)CCCC(C)C ZINC000085630592 565163164 /nfs/dbraw/zinc/16/31/64/565163164.db2.gz LNAMUPWMSKYDBU-RPUYUSIOSA-N 1 0 655.924 8.330 1 30 biogenic,in-vitro KKEFRO C[NH2+]C[C@H](C)C[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630545 565163177 /nfs/dbraw/zinc/16/31/77/565163177.db2.gz PAPIQMDEEHASTB-QDRJUFJZSA-N 1 0 643.869 6.523 1 30 biogenic,in-vitro KKEFRO COc1cc2c(cc1O)[C@H](CC[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](C[NH2+][C@@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2 ZINC000085631149 565163766 /nfs/dbraw/zinc/16/37/66/565163766.db2.gz IEOFQTSSXQMGSH-KHEREICPSA-N 1 0 693.881 6.507 1 30 biogenic,in-vitro KKEFRO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc4c(c3)C=CN[C@@H]4[NH3+])c2-c2ccc(O)cc2)c1 ZINC000103532338 565194597 /nfs/dbraw/zinc/19/45/97/565194597.db2.gz DVAJZHFNRWVXEL-VALOMYSASA-N 1 0 632.801 7.852 1 30 biogenic,in-vitro KKEFRO CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000031854031 717120597 /nfs/dbraw/zinc/12/05/97/717120597.db2.gz JOXLPFKVQUAPFD-LRVXMGOESA-N 1 0 514.300 6.813 1 30 KKEFRO C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(OC)cc21 ZINC000058655506 717131071 /nfs/dbraw/zinc/13/10/71/717131071.db2.gz CQZNDGKDAYNCFX-FZZDGHGESA-N 1 0 647.924 9.716 1 30 KKEFRO COc1ccc([C@](C#N)(CCC[N@+](C)(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)N(O)C(C)(C)C2)C(C)C)cc1OC ZINC000254005492 717169444 /nfs/dbraw/zinc/16/94/44/717169444.db2.gz DMYVLBXBDYFNPK-OMBCEYFDSA-N 1 0 605.864 7.443 1 30 KKEFRO C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(OC)cc21 ZINC000254141575 717170242 /nfs/dbraw/zinc/17/02/42/717170242.db2.gz CQZNDGKDAYNCFX-IJHLTZOESA-N 1 0 647.924 9.716 1 30 KKEFRO