smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000003931933 561687648 /nfs/dbraw/zinc/68/76/48/561687648.db2.gz HLOQUFKUYZBZLI-MGBGTMOVSA-N 1 1 560.760 7.159 1 30 investigational KKEFMO 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 561704889 /nfs/dbraw/zinc/70/48/89/561704889.db2.gz GWRCWJOHHUXSOM-BOCLRLRISA-N 1 1 622.807 5.653 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(Cl)nc2)cc1 ZINC000008679905 561706898 /nfs/dbraw/zinc/70/68/98/561706898.db2.gz ORGHGNMHPIIUII-IZSOKLPUSA-N 1 1 578.159 8.962 3 30 KKEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccccc1F)Nc1ccccc1 ZINC000013489679 561715982 /nfs/dbraw/zinc/71/59/82/561715982.db2.gz CTKJZPVXNIQELN-SXOMAYOGSA-N 1 1 531.701 5.325 1 30 KKEFMO C[C@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)CCN1 ZINC000013581444 561720089 /nfs/dbraw/zinc/72/00/89/561720089.db2.gz PBZOSRKDAHPMMH-IBGZPJMESA-N 1 1 516.517 5.360 1 30 KKEFMO C[N@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCCc1ccccc1 ZINC000013821737 561732708 /nfs/dbraw/zinc/73/27/08/561732708.db2.gz SYQOWDOOYODMGI-UHFFFAOYSA-N 1 1 515.788 6.837 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000014164390 561737139 /nfs/dbraw/zinc/73/71/39/561737139.db2.gz QSENMPAGYMUVDE-UHFFFAOYSA-N 1 1 565.099 5.498 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)c1 ZINC000014947398 561744668 /nfs/dbraw/zinc/74/46/68/561744668.db2.gz PZMSOLAGWTYVMG-FSGOGVSDSA-N 1 1 597.539 7.789 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947407 561744750 /nfs/dbraw/zinc/74/47/50/561744750.db2.gz FMNIEHIAIMPDIG-ZTKZIYFRSA-N 1 1 630.782 7.104 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000014947394 561744803 /nfs/dbraw/zinc/74/48/03/561744803.db2.gz JRUNUWICCWKNEM-XSVYLIDLSA-N 1 1 578.709 7.636 1 30 KKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938813 561760877 /nfs/dbraw/zinc/76/08/77/561760877.db2.gz YDAKKQICDQDIOC-WQQNLHNWSA-N 1 1 505.747 6.408 1 30 KKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938813 561760879 /nfs/dbraw/zinc/76/08/79/561760879.db2.gz YDAKKQICDQDIOC-WQQNLHNWSA-N 1 1 505.747 6.408 1 30 KKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938813 561760881 /nfs/dbraw/zinc/76/08/81/561760881.db2.gz YDAKKQICDQDIOC-WQQNLHNWSA-N 1 1 505.747 6.408 1 30 KKEFMO CC[NH+]1CCN(CCc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3cc(OC)c(Cl)cc3Cl)cc2)CC1 ZINC000023357922 561762001 /nfs/dbraw/zinc/76/20/01/561762001.db2.gz SMWUNPMRSLLCSK-UHFFFAOYSA-N 1 1 560.529 7.012 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2Cc3cc(O)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026256983 561775019 /nfs/dbraw/zinc/77/50/19/561775019.db2.gz UJJKCMUVGUGTQF-WJOKGBTCSA-N 1 1 532.706 6.814 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@@H+]2Cc3cc(O)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026256983 561775022 /nfs/dbraw/zinc/77/50/22/561775022.db2.gz UJJKCMUVGUGTQF-WJOKGBTCSA-N 1 1 532.706 6.814 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258255 561775065 /nfs/dbraw/zinc/77/50/65/561775065.db2.gz WSNZXUQRDRRYMN-HKBQPEDESA-N 1 1 532.706 6.379 1 30 KKEFMO COc1ccc([C@](C#N)(CC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273098 561777571 /nfs/dbraw/zinc/77/75/71/561777571.db2.gz SIHGUEMTKSDVOP-SSEXGKCCSA-N 1 1 518.679 5.989 1 30 KKEFMO COc1ccc([C@](C#N)(CC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273098 561777573 /nfs/dbraw/zinc/77/75/73/561777573.db2.gz SIHGUEMTKSDVOP-SSEXGKCCSA-N 1 1 518.679 5.989 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273533 561777698 /nfs/dbraw/zinc/77/76/98/561777698.db2.gz OIGKAIXDCSOHFN-QNGWXLTQSA-N 1 1 640.850 7.426 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275973 561778182 /nfs/dbraw/zinc/77/81/82/561778182.db2.gz KFPYSCPYPALCDC-BHVANESWSA-N 1 1 626.823 7.384 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CC[NH+](C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393720 561786410 /nfs/dbraw/zinc/78/64/10/561786410.db2.gz BGMAFASBOCNMKL-POVZAXFISA-N 1 1 600.431 6.971 1 30 KKEFMO Cc1[nH+]cc(CN(CC2CC2)c2ccc(S(=O)(=O)c3ccccc3)c(C)c2)n1Cc1ccc(C#N)cc1 ZINC000026993803 561832971 /nfs/dbraw/zinc/83/29/71/561832971.db2.gz DYKWNLRBMSFQBA-UHFFFAOYSA-N 1 1 510.663 5.669 1 30 KKEFMO COc1cc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN3CCCCC3)C2)cc(OC)c1OC ZINC000027087796 561836759 /nfs/dbraw/zinc/83/67/59/561836759.db2.gz OBQWILWBTBXBKC-OLMGQCMGSA-N 1 1 554.087 5.313 1 30 KKEFMO COc1cc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=N/CCC[NH+]3CCCCC3)C2)cc(OC)c1OC ZINC000027087796 561836761 /nfs/dbraw/zinc/83/67/61/561836761.db2.gz OBQWILWBTBXBKC-OLMGQCMGSA-N 1 1 554.087 5.313 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109649 561841136 /nfs/dbraw/zinc/84/11/36/561841136.db2.gz JHWKNYKSZPWENW-RPLLCQBOSA-N 1 1 571.740 5.571 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187279 561842842 /nfs/dbraw/zinc/84/28/42/561842842.db2.gz WNEBUYXXZNYOIF-LSYYVWMOSA-N 1 1 585.767 5.960 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187273 561842850 /nfs/dbraw/zinc/84/28/50/561842850.db2.gz WNEBUYXXZNYOIF-LEAFIULHSA-N 1 1 585.767 5.960 1 30 KKEFMO O=C([C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1)N(Cc1ccccc1)[C@H]1CN2CCC1CC2 ZINC000027187309 561842874 /nfs/dbraw/zinc/84/28/74/561842874.db2.gz DTGUAPQTFGCOSV-UWXQCODUSA-N 1 1 619.898 7.075 1 30 KKEFMO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC4CCCC4)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027316813 561851749 /nfs/dbraw/zinc/85/17/49/561851749.db2.gz KBAZQJWNKNRFAG-UHFFFAOYSA-N 1 1 689.832 7.563 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccc3)n2c1=O ZINC000027321984 561852691 /nfs/dbraw/zinc/85/26/91/561852691.db2.gz SCQZUTFMWNDLMQ-UHFFFAOYSA-N 1 1 652.742 6.852 1 30 KKEFMO C[N@@H+](CCc1ccccn1)Cc1c(-c2ccc(OC3CCCC3)cc2)c(C#N)c2n1c(=O)c(C(=O)OC1CCCC1)cn2Cc1ccccc1F ZINC000027324574 561853308 /nfs/dbraw/zinc/85/33/08/561853308.db2.gz BJIUDYSNIPRIDK-UHFFFAOYSA-N 1 1 687.816 7.317 1 30 KKEFMO CC1=C(CCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2c(O)cccc2C1=O ZINC000027427311 561858682 /nfs/dbraw/zinc/85/86/82/561858682.db2.gz YTDYDMJOTOCUOY-UHFFFAOYSA-N 1 1 695.216 7.761 1 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)C[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027547405 561867099 /nfs/dbraw/zinc/86/70/99/561867099.db2.gz IYHKQABMQSZQIQ-RCRUUEGKSA-N 1 1 548.678 6.161 1 30 KKEFMO 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 561897455 /nfs/dbraw/zinc/89/74/55/561897455.db2.gz RLMKPCDGHIJQNP-LKQHQURMSA-N 1 1 601.767 5.517 1 30 KKEFMO CCOC(=O)N1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Cl)c(Cl)c4)n3)ccc2O)CC1 ZINC000028257592 561911769 /nfs/dbraw/zinc/91/17/69/561911769.db2.gz RKLJSXNLJYLUJN-UHFFFAOYSA-N 1 1 627.455 5.584 1 30 KKEFMO 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 561917707 /nfs/dbraw/zinc/91/77/07/561917707.db2.gz JXXZCGNZJULUEM-UIOOFZCWSA-N 1 1 519.432 5.964 1 30 KKEFMO Cc1nn(C)c2[nH]c(=NN=CC(=O)NCCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc(C)c12 ZINC000028377653 561919538 /nfs/dbraw/zinc/91/95/38/561919538.db2.gz LGJAITDZKVGOCF-VTNSRFBWSA-N 1 1 521.069 5.363 1 30 KKEFMO 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 561945797 /nfs/dbraw/zinc/94/57/97/561945797.db2.gz NVOIKGFSSQURNJ-WWSYRUKPSA-N 1 1 527.084 5.786 1 30 KKEFMO 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 561945855 /nfs/dbraw/zinc/94/58/55/561945855.db2.gz IWMISBWZEWNDJQ-ZQIDGUAPSA-N 1 1 513.057 5.398 1 30 KKEFMO CN(C)c1ccc(/C=[NH+]/NCc2nc3ccc(Br)cc3c(=O)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000028873484 561974819 /nfs/dbraw/zinc/97/48/19/561974819.db2.gz FQZARDYIWUKPTJ-AMVVHIIESA-N 1 1 593.938 6.115 1 30 KKEFMO C/C(CC(=O)c1ccc(Cl)c(Cl)c1)=N\NC(=S)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028962150 561984422 /nfs/dbraw/zinc/98/44/22/561984422.db2.gz AAKWBPVWMKFRNF-VFLNYLIXSA-N 1 1 508.862 5.720 1 30 KKEFMO 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 561991357 /nfs/dbraw/zinc/99/13/57/561991357.db2.gz BPMQFJZKLDBULB-HISGNTKOSA-N 1 1 630.833 7.761 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccsc2)cc1 ZINC000029210697 562005826 /nfs/dbraw/zinc/00/58/26/562005826.db2.gz FFARQPCCHAWUOM-UHFFFAOYSA-N 1 1 514.651 5.612 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ccccc2)cc1 ZINC000029212122 562005917 /nfs/dbraw/zinc/00/59/17/562005917.db2.gz BJFKJWBIIASAMU-UHFFFAOYSA-N 1 1 526.662 6.111 1 30 KKEFMO CSCC[C@@H](NC(=O)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000029493237 562029340 /nfs/dbraw/zinc/02/93/40/562029340.db2.gz BSQFXUZPQUWGGO-MGBGTMOVSA-N 1 1 733.964 7.867 1 30 KKEFMO 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 562043072 /nfs/dbraw/zinc/04/30/72/562043072.db2.gz PYXASHMZLWIZKY-GOPYVNMYSA-N 1 1 604.610 7.960 1 30 KKEFMO 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 562043076 /nfs/dbraw/zinc/04/30/76/562043076.db2.gz MIEZOKPKWGNDIY-ISXOHIFFSA-N 1 1 618.637 8.350 1 30 KKEFMO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269723 562053005 /nfs/dbraw/zinc/05/30/05/562053005.db2.gz VOALNYMYZLUFTA-FMXFRXKXSA-N 1 1 529.636 5.525 1 30 KKEFMO 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 562055413 /nfs/dbraw/zinc/05/54/13/562055413.db2.gz OYLSPKHKOGUFDA-LMIIYESCSA-N 1 1 550.515 5.689 1 30 KKEFMO 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 562055552 /nfs/dbraw/zinc/05/55/52/562055552.db2.gz UHXQQBRUNHWYBZ-XGXIMLBESA-N 1 1 520.489 5.934 1 30 KKEFMO CS(=O)(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351641 562058821 /nfs/dbraw/zinc/05/88/21/562058821.db2.gz CEAIHMRPVZRVTA-PMERELPUSA-N 1 1 597.568 5.742 1 30 KKEFMO CS(=O)(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351641 562058823 /nfs/dbraw/zinc/05/88/23/562058823.db2.gz CEAIHMRPVZRVTA-PMERELPUSA-N 1 1 597.568 5.742 1 30 KKEFMO CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@@H+](Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858957 562062104 /nfs/dbraw/zinc/06/21/04/562062104.db2.gz MCNILTQMLDZWKD-FREGXXQWSA-N 1 1 556.453 5.850 1 30 KKEFMO 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 562065858 /nfs/dbraw/zinc/06/58/58/562065858.db2.gz DYZHVOPXDKUAEV-RNLSBSPXSA-N 1 1 611.739 5.765 1 30 KKEFMO N#Cc1cccc(-c2ccc(C(c3nc4cc(Cl)cc(Cl)c4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157861 562069578 /nfs/dbraw/zinc/06/95/78/562069578.db2.gz MJOGIWGSYKYKLG-UHFFFAOYSA-N 1 1 513.472 7.716 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157869 562069812 /nfs/dbraw/zinc/06/98/12/562069812.db2.gz OKZJGDJSXQYNID-JGCGQSQUSA-N 1 1 542.102 7.380 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+]1CCc2ccccc2C1 ZINC000038156546 562068439 /nfs/dbraw/zinc/06/84/39/562068439.db2.gz PGMHROCZQVZYBR-UHFFFAOYSA-N 1 1 581.530 5.265 1 30 KKEFMO C=CC[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040914525 562083755 /nfs/dbraw/zinc/08/37/55/562083755.db2.gz SQUYHZPNXSPNTJ-UHFFFAOYSA-N 1 1 510.638 5.324 1 30 KKEFMO Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)C[N@H+](C)[C@]21c2cccc3cccc(c23)C1=O ZINC000040977083 562087334 /nfs/dbraw/zinc/08/73/34/562087334.db2.gz XJKVZWIFMNJIAO-YJXWNMHZSA-N 1 1 511.665 7.400 1 30 KKEFMO C=CC[N@@H+](Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067496 562645430 /nfs/dbraw/zinc/64/54/30/562645430.db2.gz QEGMJVYQPRKQPQ-NDEPHWFRSA-N 1 1 538.982 5.005 1 30 KKEFMO CCCCCCCCCCCCCCCC[C@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100520 562645925 /nfs/dbraw/zinc/64/59/25/562645925.db2.gz OUZBWMKMLDXBMK-UMSFTDKQSA-N 1 1 546.884 8.725 1 30 KKEFMO O=C1C(=Cc2ccc(-c3cccc4ccccc43)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043379692 562648119 /nfs/dbraw/zinc/64/81/19/562648119.db2.gz WUPBCGLOAMDTRN-OCNRQEBYSA-N 1 1 555.674 6.039 1 30 KKEFMO CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1 ZINC000043845820 562651019 /nfs/dbraw/zinc/65/10/19/562651019.db2.gz BSUFSZQGQRNSMY-UHFFFAOYSA-N 1 1 520.655 5.951 1 30 KKEFMO O=C1c2cccc3cccc(c23)[C@]12[N@@H+]1CCC[C@H]1[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O ZINC000044351552 562654714 /nfs/dbraw/zinc/65/47/14/562654714.db2.gz LOMASHBXWRAFRC-PIUPXFRZSA-N 1 1 578.539 8.623 1 30 KKEFMO CC[NH+](CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045366304 562662058 /nfs/dbraw/zinc/66/20/58/562662058.db2.gz BHEFQVICVNMJDR-DFKUXCBWSA-N 1 1 510.722 7.032 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049066567 562663933 /nfs/dbraw/zinc/66/39/33/562663933.db2.gz XTMQXGYZVJVLMD-GQCTYLIASA-N 1 1 526.468 5.825 1 30 KKEFMO CC(C)Cn1cc(C2CCN(CC[NH+]3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c2ccccc21 ZINC000049605290 562665631 /nfs/dbraw/zinc/66/56/31/562665631.db2.gz KXDBZIGCWOICSU-UHFFFAOYSA-N 1 1 601.839 7.157 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNC(=O)c2cccs2)C1 ZINC000049626306 562667109 /nfs/dbraw/zinc/66/71/09/562667109.db2.gz RYECAVBLJLROOW-UFSNDUKISA-N 1 1 536.569 7.117 1 30 KKEFMO C[N@@H+](Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695477 562670582 /nfs/dbraw/zinc/67/05/82/562670582.db2.gz CXCDLXPYSUCCLQ-UHFFFAOYSA-N 1 1 672.295 5.275 1 30 KKEFMO COc1ccc(/C=C2/CC[N@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1OC ZINC000049710002 562671531 /nfs/dbraw/zinc/67/15/31/562671531.db2.gz PIEBCUIAMJMPER-KARWPXHQSA-N 1 1 728.934 7.675 1 30 KKEFMO COc1ccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1OC ZINC000049710002 562671532 /nfs/dbraw/zinc/67/15/32/562671532.db2.gz PIEBCUIAMJMPER-KARWPXHQSA-N 1 1 728.934 7.675 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1c(Cl)cccc1Cl ZINC000049710150 562671612 /nfs/dbraw/zinc/67/16/12/562671612.db2.gz IAHQSZBOMPDYFS-PPLJFVSWSA-N 1 1 737.772 8.965 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1c(Cl)cccc1Cl ZINC000049710150 562671613 /nfs/dbraw/zinc/67/16/13/562671613.db2.gz IAHQSZBOMPDYFS-PPLJFVSWSA-N 1 1 737.772 8.965 1 30 KKEFMO 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 562674719 /nfs/dbraw/zinc/67/47/19/562674719.db2.gz ASXZZPJDUJGTRI-TYDCLHAFSA-N 1 1 711.575 7.386 1 30 KKEFMO N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)s4)c3)CC2)nc1 ZINC000049780370 562681694 /nfs/dbraw/zinc/68/16/94/562681694.db2.gz BOILLRUZCGOCNX-UHFFFAOYSA-N 1 1 544.606 6.566 1 30 KKEFMO 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 562688850 /nfs/dbraw/zinc/68/88/50/562688850.db2.gz HIJFZXBFIWWZQI-LBOJAEDFSA-N 1 1 635.400 5.697 1 30 KKEFMO 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 562693322 /nfs/dbraw/zinc/69/33/22/562693322.db2.gz HLLXSXCPLYJSSX-SNFVSFKRSA-N 1 1 670.522 7.255 1 30 KKEFMO 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 562693345 /nfs/dbraw/zinc/69/33/45/562693345.db2.gz DIISULLEIDDLEJ-LMQXDLELSA-N 1 1 740.613 8.463 1 30 KKEFMO CCOC(=O)[C@H]1CCCN(C2CC[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 ZINC000049902351 562693348 /nfs/dbraw/zinc/69/33/48/562693348.db2.gz DIISULLEIDDLEJ-LMQXDLELSA-N 1 1 740.613 8.463 1 30 KKEFMO Cc1ccc(C(=O)Nc2cc(-n3ccnc3C[NH+](C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053276576 562697139 /nfs/dbraw/zinc/69/71/39/562697139.db2.gz QZYXEXGJVTZDIZ-UHFFFAOYSA-N 1 1 542.565 5.561 1 30 KKEFMO 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 562704637 /nfs/dbraw/zinc/70/46/37/562704637.db2.gz GOODGRVFFQXMQC-QSMQPCCASA-N 1 1 634.592 7.623 1 30 KKEFMO 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 562706120 /nfs/dbraw/zinc/70/61/20/562706120.db2.gz TXPQYEZOXGNXCS-SXECJPTRSA-N 1 1 544.527 5.696 1 30 KKEFMO 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](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064513265 562706389 /nfs/dbraw/zinc/70/63/89/562706389.db2.gz PFILNRFHVVERBY-SGIMCEGQSA-N 1 1 555.800 6.399 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124476 562712708 /nfs/dbraw/zinc/71/27/08/562712708.db2.gz SUOZBBBDQJWKHX-AHGSHOPKSA-N 1 1 533.720 5.795 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124476 562712709 /nfs/dbraw/zinc/71/27/09/562712709.db2.gz SUOZBBBDQJWKHX-AHGSHOPKSA-N 1 1 533.720 5.795 1 30 KKEFMO CCCCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107738 562721314 /nfs/dbraw/zinc/72/13/14/562721314.db2.gz DFLVXZWFNWCDIQ-MGBGTMOVSA-N 1 1 596.767 6.126 1 30 KKEFMO C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000095549090 562759716 /nfs/dbraw/zinc/75/97/16/562759716.db2.gz TXQCDPHEHLJANN-POURPWNDSA-N 1 1 784.927 7.542 1 30 KKEFMO C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC[N@H+]1Cc1ccccc1C(F)(F)F ZINC000095549090 562759717 /nfs/dbraw/zinc/75/97/17/562759717.db2.gz TXQCDPHEHLJANN-POURPWNDSA-N 1 1 784.927 7.542 1 30 KKEFMO C[C@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@H](C)[NH+]1Cc1ccccc1C(F)(F)F ZINC000095549120 562759743 /nfs/dbraw/zinc/75/97/43/562759743.db2.gz OSVKWGISTRDGRF-WAKHXKBOSA-N 1 1 798.954 7.931 1 30 KKEFMO 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 562759754 /nfs/dbraw/zinc/75/97/54/562759754.db2.gz GIKGILWDETZVHR-XWDCEDKXSA-N 1 1 812.981 8.178 1 30 KKEFMO COc1cc([C@@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095563008 562763821 /nfs/dbraw/zinc/76/38/21/562763821.db2.gz VXVCIYQSYUCROE-VXKWHMMOSA-N 1 1 555.425 5.599 1 30 KKEFMO COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])CSCc5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000095572422 562769427 /nfs/dbraw/zinc/76/94/27/562769427.db2.gz AJNPCTJCSHHACY-ZTQKKLPLSA-N 1 1 677.992 8.313 1 30 KKEFMO COc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCn1ccnc1C ZINC000095596927 562777126 /nfs/dbraw/zinc/77/71/26/562777126.db2.gz HGKLZAITUMTTJD-MKYUKRCKSA-N 1 1 568.674 5.702 1 30 KKEFMO C#CC1=CC[C@@H]([N@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1 ZINC000096272462 562794129 /nfs/dbraw/zinc/79/41/29/562794129.db2.gz HKOJNCZKZSYFEQ-GDLZYMKVSA-N 1 1 549.760 5.433 1 30 KKEFMO CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc31)[C@@H]1CCCC[N@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272745 562794246 /nfs/dbraw/zinc/79/42/46/562794246.db2.gz MLXQRLPYDUPYCL-UCFFMQAZSA-N 1 1 638.811 8.774 1 30 KKEFMO Cc1c(C)c(S(=O)(=O)n2c3ccccc3c(/C=N/N3CC[NH+](C)CC3)c2-c2ccccc2)c(C)c2c1OC(C)(C)CC2 ZINC000096917784 562801331 /nfs/dbraw/zinc/80/13/31/562801331.db2.gz FLXRCORYLBZFAH-FADJLKOXSA-N 1 1 584.786 6.155 1 30 KKEFMO CN1CC[NH+](Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(F)c(Cl)c4)cc3)cc2)CC1 ZINC000096928300 562802860 /nfs/dbraw/zinc/80/28/60/562802860.db2.gz TUWKAINTBNFPSS-UHFFFAOYSA-N 1 1 555.057 6.156 1 30 KKEFMO 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 562803868 /nfs/dbraw/zinc/80/38/68/562803868.db2.gz ZVGFTTYSLCFYOM-BFWQTCDMSA-N 1 1 680.846 5.020 1 30 KKEFMO CCN(CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl ZINC000101109300 562809237 /nfs/dbraw/zinc/80/92/37/562809237.db2.gz NDXMYEYXNUVGFB-UHFFFAOYSA-N 1 1 641.728 7.557 1 30 KKEFMO CCN(CCCCCCNC1=CC(=O)C(NCCCCCC[N@@H+](CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl ZINC000101109300 562809238 /nfs/dbraw/zinc/80/92/38/562809238.db2.gz NDXMYEYXNUVGFB-UHFFFAOYSA-N 1 1 641.728 7.557 1 30 KKEFMO 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 562810413 /nfs/dbraw/zinc/81/04/13/562810413.db2.gz JGKFTLRIOJCQTP-SDUKJWIDSA-N 1 1 606.758 5.194 1 30 KKEFMO CCCCCCCCCCC[C@]1(CCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969709 562812398 /nfs/dbraw/zinc/81/23/98/562812398.db2.gz DJMWNZBCHGFZKA-GDLZYMKVSA-N 1 1 562.773 7.865 1 30 KKEFMO CCCCCCCC[C@@]1(CCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973723 562812421 /nfs/dbraw/zinc/81/24/21/562812421.db2.gz FNPRWSQBCJYINU-LJAQVGFWSA-N 1 1 562.773 7.865 1 30 KKEFMO CCCCCCCCCCCCC[C@]1(CCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973715 562812427 /nfs/dbraw/zinc/81/24/27/562812427.db2.gz ZKOHDTVXQCOZKM-GDLZYMKVSA-N 1 1 562.773 7.865 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccco2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102968070 562813783 /nfs/dbraw/zinc/81/37/83/562813783.db2.gz HRPVTBQJXWTETP-MQUVWFDZSA-N 1 1 502.014 6.287 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974409 562813811 /nfs/dbraw/zinc/81/38/11/562813811.db2.gz YFLCZIXDJVDMSA-HFTPVNFESA-N 1 1 560.525 7.738 1 30 KKEFMO C=CC[N@@H+](C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345171 562827984 /nfs/dbraw/zinc/82/79/84/562827984.db2.gz JQTUGUXQKTXVPW-RUZDIDTESA-N 1 1 573.495 5.405 1 30 KKEFMO Oc1c(F)cccc1C[NH2+]CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000114406738 562828229 /nfs/dbraw/zinc/82/82/29/562828229.db2.gz XKTUHCZBSMFKJE-UHFFFAOYSA-N 1 1 579.512 7.647 1 30 KKEFMO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CC[N@H+](C)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150169079 562842919 /nfs/dbraw/zinc/84/29/19/562842919.db2.gz UQTNQMJWSOYGEZ-UHFFFAOYSA-N 1 1 525.672 5.656 1 30 KKEFMO 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 562848478 /nfs/dbraw/zinc/84/84/78/562848478.db2.gz RBRDQAJOBKZMHD-DBEAWWPQSA-N 1 1 699.841 6.554 1 30 KKEFMO 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 562848782 /nfs/dbraw/zinc/84/87/82/562848782.db2.gz WOHMJNKGVJONJX-QNOJQDENSA-N 1 1 720.904 7.281 1 30 KKEFMO Cc1nc2nc(-c3ccc(C[NH+]4CCC(c5nc6ccc(C#N)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1 ZINC000166557152 562850424 /nfs/dbraw/zinc/85/04/24/562850424.db2.gz QNKSHJLUHFJEQZ-UHFFFAOYSA-N 1 1 524.632 5.894 1 30 KKEFMO Clc1cccc(NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307708 562853932 /nfs/dbraw/zinc/85/39/32/562853932.db2.gz FLINYUMBGBRDKD-UHFFFAOYSA-N 1 1 639.414 10.222 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309617 562854421 /nfs/dbraw/zinc/85/44/21/562854421.db2.gz WQPDMCJTQHGULM-ZNTNEXAZSA-N 1 1 654.598 9.102 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccccc3)cc2)cc1 ZINC000169309946 562854538 /nfs/dbraw/zinc/85/45/38/562854538.db2.gz GYWXYNDVAOYFEJ-UHFFFAOYSA-N 1 1 538.051 7.490 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309953 562854548 /nfs/dbraw/zinc/85/45/48/562854548.db2.gz NPXGZRNUVGLAFL-UHFFFAOYSA-N 1 1 586.523 8.534 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309955 562854555 /nfs/dbraw/zinc/85/45/55/562854555.db2.gz XPMDNKKQZJUKAQ-UHFFFAOYSA-N 1 1 572.496 8.144 1 30 KKEFMO NC(=[NH+]NC1=CC(=Nc2cccc(Cl)c2)C(Nc2cccc(Cl)c2)=NC1=O)SCc1ccccc1 ZINC000169341103 562860715 /nfs/dbraw/zinc/86/07/15/562860715.db2.gz BNHVMYIWSOCCNL-JDCMOKTRSA-N 1 1 523.449 5.944 1 30 KKEFMO 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 562875252 /nfs/dbraw/zinc/87/52/52/562875252.db2.gz VFLDWUJYKZSUIQ-MLYMEUDASA-N 1 1 635.801 5.400 1 30 KKEFMO 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 562879010 /nfs/dbraw/zinc/87/90/10/562879010.db2.gz IJCLLFSQOMIXGM-JCGRVDTESA-N 1 1 520.500 8.794 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@]2(C1)[C@H](c1ccccc1OC)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221467188 562879014 /nfs/dbraw/zinc/87/90/14/562879014.db2.gz ZEHIRYNFPGYZQO-YIKKREAPSA-N 1 1 625.725 5.647 1 30 KKEFMO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCC[NH+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826600 562883914 /nfs/dbraw/zinc/88/39/14/562883914.db2.gz NUDXKXVBWYDILJ-OZCODRHQSA-N 1 1 731.887 5.735 1 30 KKEFMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCC[NH+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826600 562883915 /nfs/dbraw/zinc/88/39/15/562883915.db2.gz NUDXKXVBWYDILJ-OZCODRHQSA-N 1 1 731.887 5.735 1 30 KKEFMO C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCC[N@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826600 562883916 /nfs/dbraw/zinc/88/39/16/562883916.db2.gz NUDXKXVBWYDILJ-OZCODRHQSA-N 1 1 731.887 5.735 1 30 KKEFMO C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCC[N@@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826600 562883917 /nfs/dbraw/zinc/88/39/17/562883917.db2.gz NUDXKXVBWYDILJ-OZCODRHQSA-N 1 1 731.887 5.735 1 30 KKEFMO CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23C[NH+](C(c2ccccc2)c2ccccc2)C3)cc1F ZINC000473092810 562897708 /nfs/dbraw/zinc/89/77/08/562897708.db2.gz SJVDTUVEEJZCMK-UHFFFAOYSA-N 1 1 643.666 6.058 1 30 KKEFMO CCCCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000653889611 562917104 /nfs/dbraw/zinc/91/71/04/562917104.db2.gz RVBKROJWNDWDAP-UHFFFAOYSA-N 1 1 592.832 8.825 1 30 KKEFMO C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1 ZINC000085629849 565162111 /nfs/dbraw/zinc/16/21/11/565162111.db2.gz REAOLPKGEVPVAO-SOFGYWHQSA-N 1 1 651.848 6.827 1 30 biogenic,in-vitro KKEFMO C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629771 565162156 /nfs/dbraw/zinc/16/21/56/565162156.db2.gz SEQKNGCZNDOFLY-HPTHGRNOSA-N 1 1 666.839 6.543 1 30 biogenic,in-vitro KKEFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499272 574413051 /nfs/dbraw/zinc/41/30/51/574413051.db2.gz YDFMRHVTUVJMHS-RSNXAVLISA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000008688083 561707717 /nfs/dbraw/zinc/70/77/17/561707717.db2.gz HUTQEBDEWRDATM-UKFUGEBPSA-N 1 1 649.832 7.077 3 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)c1 ZINC000013646419 561722551 /nfs/dbraw/zinc/72/25/51/561722551.db2.gz GLFCSNKKUXWEFI-OFWBYEQRSA-N 1 1 528.649 6.482 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863882 561735101 /nfs/dbraw/zinc/73/51/01/561735101.db2.gz MLVPMWIOABZTQP-YTTGMZPUSA-N 1 1 517.677 5.429 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863882 561735103 /nfs/dbraw/zinc/73/51/03/561735103.db2.gz MLVPMWIOABZTQP-YTTGMZPUSA-N 1 1 517.677 5.429 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](Cc3ccoc3)CC2)c1 ZINC000014191792 561737568 /nfs/dbraw/zinc/73/75/68/561737568.db2.gz XOTSHFHJEWOEMY-UMSFTDKQSA-N 1 1 599.562 7.575 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017654034 561757250 /nfs/dbraw/zinc/75/72/50/561757250.db2.gz QRCWAKBEVHNIEM-ORKTZOGASA-N 1 1 535.613 7.661 1 30 KKEFMO COc1ccc([C@](C#N)(CC#CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258564 561775302 /nfs/dbraw/zinc/77/53/02/561775302.db2.gz NLOFFEPGLYXXTA-MGBGTMOVSA-N 1 1 556.728 6.383 1 30 KKEFMO 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 561777600 /nfs/dbraw/zinc/77/76/00/561777600.db2.gz FFKSKSAQGOOCPQ-KKMSLZIYSA-N 1 1 710.937 8.960 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C)c(Cl)c1 ZINC000026820478 561820984 /nfs/dbraw/zinc/82/09/84/561820984.db2.gz LWEMYLDZYHMVFF-UHFFFAOYSA-N 1 1 593.153 6.115 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCN1CCCC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091227 561837298 /nfs/dbraw/zinc/83/72/98/561837298.db2.gz OHFUBPCYQNMTQC-VGLOAYCVSA-N 1 1 503.952 5.526 1 30 KKEFMO CC[N@@H+](CCO)CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096418 561838000 /nfs/dbraw/zinc/83/80/00/561838000.db2.gz JNVKEZOPFMTHSA-VMRBLXROSA-N 1 1 536.887 5.422 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109653 561841099 /nfs/dbraw/zinc/84/10/99/561841099.db2.gz JHWKNYKSZPWENW-IGKIAQTJSA-N 1 1 571.740 5.571 1 30 KKEFMO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000027184091 561842261 /nfs/dbraw/zinc/84/22/61/561842261.db2.gz VOALNYMYZLUFTA-INBXWQOGSA-N 1 1 529.636 5.525 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187285 561842775 /nfs/dbraw/zinc/84/27/75/561842775.db2.gz WNEBUYXXZNYOIF-NAKRPHOHSA-N 1 1 585.767 5.960 1 30 KKEFMO CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027321335 561852746 /nfs/dbraw/zinc/85/27/46/561852746.db2.gz JQUJZHYUBDGGCA-UHFFFAOYSA-N 1 1 653.730 6.247 1 30 KKEFMO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027324581 561853253 /nfs/dbraw/zinc/85/32/53/561853253.db2.gz YDMAKFAZWUHFEF-UHFFFAOYSA-N 1 1 677.821 7.277 1 30 KKEFMO CC[N@@H+](CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc21)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425298 561858218 /nfs/dbraw/zinc/85/82/18/561858218.db2.gz IGJNWMKEARZYGQ-XMMPIXPASA-N 1 1 604.191 7.680 1 30 KKEFMO 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 561868674 /nfs/dbraw/zinc/86/86/74/561868674.db2.gz DIISULLEIDDLEJ-WJZBHWCMSA-N 1 1 740.613 8.463 1 30 KKEFMO CCOC(=O)[C@@H]1CCCN(C2CC[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 ZINC000027553157 561868679 /nfs/dbraw/zinc/86/86/79/561868679.db2.gz DIISULLEIDDLEJ-WJZBHWCMSA-N 1 1 740.613 8.463 1 30 KKEFMO 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 561897995 /nfs/dbraw/zinc/89/79/95/561897995.db2.gz WSCADJXHCWOAEO-IFMCOSRBSA-N 1 1 696.752 8.065 1 30 KKEFMO 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 561898404 /nfs/dbraw/zinc/89/84/04/561898404.db2.gz VIENJCFWEDWDHW-RMRIFHTGSA-N 1 1 696.752 8.065 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@@H+](C)CCOC ZINC000028126862 561905105 /nfs/dbraw/zinc/90/51/05/561905105.db2.gz LPYSKYXLEUHMAA-DHZHZOJOSA-N 1 1 600.119 6.554 1 30 KKEFMO 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 561907714 /nfs/dbraw/zinc/90/77/14/561907714.db2.gz BNHPIVFPOYQMFP-CJKBXJJPSA-N 1 1 669.819 5.917 1 30 KKEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Cl)c(Cl)c4)n3)ccc2O)CC1 ZINC000028259865 561912011 /nfs/dbraw/zinc/91/20/11/561912011.db2.gz GHPOQQBBSIKSCU-UHFFFAOYSA-N 1 1 569.419 5.057 1 30 KKEFMO 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 561945824 /nfs/dbraw/zinc/94/58/24/561945824.db2.gz VQUJRUKZZADPHY-VBANMALSSA-N 1 1 530.500 5.307 1 30 KKEFMO 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 561945839 /nfs/dbraw/zinc/94/58/39/561945839.db2.gz WINUHWGZINJIJQ-PXHRWJBOSA-N 1 1 542.511 5.450 1 30 KKEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)CC1)c1ccc(F)cc1F ZINC000028712540 561953049 /nfs/dbraw/zinc/95/30/49/561953049.db2.gz YCSUJXOLAKOFER-DMFIQNIRSA-N 1 1 571.459 5.324 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3cccs3)s2)c1 ZINC000028764523 561959205 /nfs/dbraw/zinc/95/92/05/561959205.db2.gz IZSUDYXIKUSTIK-VQHVLOKHSA-N 1 1 556.819 6.604 1 30 KKEFMO Cc1c(C[N@@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(C#N)cc2)n1C ZINC000028897767 561979376 /nfs/dbraw/zinc/97/93/76/561979376.db2.gz MPHCOQSUJSBYCJ-UHFFFAOYSA-N 1 1 604.101 5.637 1 30 KKEFMO C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028962160 561984412 /nfs/dbraw/zinc/98/44/12/561984412.db2.gz NDOKNYSYJIVQJY-CCVNUDIWSA-N 1 1 518.868 5.176 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)ccc32)c(Cl)cc1Cl ZINC000029124053 561996948 /nfs/dbraw/zinc/99/69/48/561996948.db2.gz CIZNOHJXGBTGFL-UHFFFAOYSA-N 1 1 500.430 5.182 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(NCCCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000029123923 561996954 /nfs/dbraw/zinc/99/69/54/561996954.db2.gz PUEYQRUPNCJAHW-UHFFFAOYSA-N 1 1 529.472 5.223 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2cccs2)cc1 ZINC000029207791 562005394 /nfs/dbraw/zinc/00/53/94/562005394.db2.gz QUVCRVSEGFQHRT-UHFFFAOYSA-N 1 1 514.651 5.612 1 30 KKEFMO 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 562042935 /nfs/dbraw/zinc/04/29/35/562042935.db2.gz LLLAHIJDQPQIHR-HRFSGMKKSA-N 1 1 581.576 6.864 1 30 KKEFMO 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 562043056 /nfs/dbraw/zinc/04/30/56/562043056.db2.gz PYXASHMZLWIZKY-DDQPALIESA-N 1 1 604.610 7.960 1 30 KKEFMO CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@@H+](Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858959 562062144 /nfs/dbraw/zinc/06/21/44/562062144.db2.gz XYVGXDQZIPFLPB-RPLLCQBOSA-N 1 1 505.405 5.302 1 30 KKEFMO N#CCc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157856 562069619 /nfs/dbraw/zinc/06/96/19/562069619.db2.gz URFPTQNJPKJMRA-UHFFFAOYSA-N 1 1 544.596 7.762 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](Cc3ccccc3)CC4)cc2)c1 ZINC000038157832 562069630 /nfs/dbraw/zinc/06/96/30/562069630.db2.gz NHYLZUCRHZRFCY-UMSFTDKQSA-N 1 1 580.629 8.232 1 30 KKEFMO COc1cc2c(cc1OCCC[N@@H+](C)CCO)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000039715813 562073018 /nfs/dbraw/zinc/07/30/18/562073018.db2.gz QEMHSTOIAUCOQF-UHFFFAOYSA-N 1 1 553.088 5.090 1 30 in-vitro KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+]4CC[C@@H](O)C4)c(OC)cc32)cc1Cl ZINC000042803304 562088088 /nfs/dbraw/zinc/08/80/88/562088088.db2.gz KUCZEJMQMXTIAA-HSZRJFAPSA-N 1 1 607.180 6.332 1 30 KKEFMO CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631917 560067862 /nfs/dbraw/zinc/06/78/62/560067862.db2.gz AJOHATWLGNOZAI-OATSMFHZSA-N 1 1 582.765 5.880 1 30 biogenic,in-vitro KKEFMO CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630602 560068209 /nfs/dbraw/zinc/06/82/09/560068209.db2.gz IHCGTWCFDHAJAL-STBIYBPSSA-N 1 1 572.746 6.441 1 30 biogenic,in-vitro KKEFMO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c2c(c1)[C@H](c1cc(C)cc(C)c1)CCN2 ZINC000085630609 560068213 /nfs/dbraw/zinc/06/82/13/560068213.db2.gz ZVRNCEARDZFAEL-KOOPJGDISA-N 1 1 568.758 7.853 1 30 biogenic,in-vitro KKEFMO CCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000043620457 562650259 /nfs/dbraw/zinc/65/02/59/562650259.db2.gz UQUGTJRIPXJMFZ-YYQFEISMSA-N 1 1 580.854 6.922 1 30 KKEFMO CCCCCCCCCCCCCC[C@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043693044 562650779 /nfs/dbraw/zinc/65/07/79/562650779.db2.gz VHRSFPWNIWUNTP-YTTGMZPUSA-N 1 1 518.830 7.944 1 30 KKEFMO COc1cccc(C2CCN(CC[NH+]3CCC(NC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c1 ZINC000045190838 562658529 /nfs/dbraw/zinc/65/85/29/562658529.db2.gz HEXGGQVOVKDSBN-UHFFFAOYSA-N 1 1 522.693 5.308 1 30 KKEFMO N#Cc1ccc2c(c1)C[N@@H+](CCC1CCC(NC(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)CC1)CC2 ZINC000045195450 562658879 /nfs/dbraw/zinc/65/88/79/562658879.db2.gz FIEANTKFKJXCEJ-UHFFFAOYSA-N 1 1 510.560 5.675 1 30 KKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CCN(CC[NH+](C)C)CC3)ccc2o1 ZINC000045258706 562659987 /nfs/dbraw/zinc/65/99/87/562659987.db2.gz HDYPWSDXJZTYPP-UHFFFAOYSA-N 1 1 533.680 5.579 1 30 KKEFMO CCC[N@@H+](CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)[C@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000045498781 562662829 /nfs/dbraw/zinc/66/28/29/562662829.db2.gz VZFYQAAXSLVYIL-UMSFTDKQSA-N 1 1 514.717 7.635 1 30 in-vitro KKEFMO 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 562665106 /nfs/dbraw/zinc/66/51/06/562665106.db2.gz JVHITIMLGAKDTF-BFDXNPDZSA-N 1 1 713.879 5.300 1 30 KKEFMO CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCNC(N)=O)cc23)[C@@H](CC)C1 ZINC000049605226 562665606 /nfs/dbraw/zinc/66/56/06/562665606.db2.gz CATXAYDWJYCQAD-IZZNHLLZSA-N 1 1 510.767 6.703 1 30 KKEFMO N#Cc1ccc(-c2ccc(C(=O)NCC3CCN(CC[NH+]4CCC(c5ccc6c(c5OCC(N)=O)CCCC6)CC4)CC3)cc2)cc1 ZINC000049626997 562667482 /nfs/dbraw/zinc/66/74/82/562667482.db2.gz YJCFYLHBZJFLGR-UHFFFAOYSA-N 1 1 633.837 5.290 1 30 KKEFMO O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3cccc(O)c3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049669740 562668151 /nfs/dbraw/zinc/66/81/51/562668151.db2.gz DVLBSXZMDDLMEL-UHFFFAOYSA-N 1 1 681.189 7.371 1 30 KKEFMO O=C([C@H]1CCCO1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695166 562670223 /nfs/dbraw/zinc/67/02/23/562670223.db2.gz RWXNTXGKTCBDLL-SSEXGKCCSA-N 1 1 593.555 5.043 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc(F)cc1 ZINC000049710491 562671678 /nfs/dbraw/zinc/67/16/78/562671678.db2.gz AYPVEURVAMUPDW-RXCVRYRWSA-N 1 1 686.872 7.797 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc(F)cc1 ZINC000049710491 562671679 /nfs/dbraw/zinc/67/16/79/562671679.db2.gz AYPVEURVAMUPDW-RXCVRYRWSA-N 1 1 686.872 7.797 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(CCO)CC4)c(OC)cc32)cc1Cl ZINC000049844746 562688596 /nfs/dbraw/zinc/68/85/96/562688596.db2.gz JKWJAZZKYLYSRL-UHFFFAOYSA-N 1 1 650.249 5.875 1 30 KKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1C[NH+]=C(c2cc(OC)c(OC)c(OC)c2)N1 ZINC000049889517 562692181 /nfs/dbraw/zinc/69/21/81/562692181.db2.gz QFYLXVABIULWIS-DEOSSOPVSA-N 1 1 503.728 6.028 1 30 KKEFMO CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000049889558 562692211 /nfs/dbraw/zinc/69/22/11/562692211.db2.gz NXERDFKKOBCFJZ-BUSHLRLPSA-N 1 1 663.432 8.160 1 30 KKEFMO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br ZINC000053243031 562696799 /nfs/dbraw/zinc/69/67/99/562696799.db2.gz XDNJNMGRILDNGX-UHFFFAOYSA-N 1 1 569.891 5.349 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058582274 562699906 /nfs/dbraw/zinc/69/99/06/562699906.db2.gz GHATZJIMAAYKNO-AREMUKBSSA-N 1 1 550.481 5.776 1 30 KKEFMO 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 562700194 /nfs/dbraw/zinc/70/01/94/562700194.db2.gz SUTWITAROAZMMF-LXLYTFERSA-N 1 1 627.729 5.389 1 30 KKEFMO 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 562704723 /nfs/dbraw/zinc/70/47/23/562704723.db2.gz ZITAAGHESDRMMV-YZIKFRCASA-N 1 1 511.041 5.152 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@@H+](C)Cc1ccc(F)cc1 ZINC000064564623 562708576 /nfs/dbraw/zinc/70/85/76/562708576.db2.gz KEPKJFBNFMUYMW-SNAWJCMRSA-N 1 1 562.020 6.807 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124438 562712716 /nfs/dbraw/zinc/71/27/16/562712716.db2.gz IPJKXLIQGCWSNB-PGUFJCEWSA-N 1 1 551.694 6.559 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124438 562712717 /nfs/dbraw/zinc/71/27/17/562712717.db2.gz IPJKXLIQGCWSNB-PGUFJCEWSA-N 1 1 551.694 6.559 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000072105374 562720797 /nfs/dbraw/zinc/72/07/97/562720797.db2.gz BGVSXQRIQIGLLH-UHFFFAOYSA-N 1 1 623.885 6.062 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000072105356 562720834 /nfs/dbraw/zinc/72/08/34/562720834.db2.gz NIUAFOPQQJGMOD-UHFFFAOYSA-N 1 1 629.933 6.206 1 30 KKEFMO C[C@H]([NH3+])C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000072113947 562722506 /nfs/dbraw/zinc/72/25/06/562722506.db2.gz MIKVXYROUDBDKO-PDAUJSQUSA-N 1 1 631.898 7.970 1 30 KKEFMO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072174982 562731266 /nfs/dbraw/zinc/73/12/66/562731266.db2.gz VHGDTTRDOCESLV-LJAQVGFWSA-N 1 1 608.656 5.584 1 30 KKEFMO 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 562732750 /nfs/dbraw/zinc/73/27/50/562732750.db2.gz QJRHZIXUAZTIGD-VXKWHMMOSA-N 1 1 702.540 7.489 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073169012 562734764 /nfs/dbraw/zinc/73/47/64/562734764.db2.gz OZYGMIKNDZUXKE-DLLFKZJKSA-N 1 1 553.784 7.561 1 30 KKEFMO 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)C[N@@H+]2C1 ZINC000082153228 562740145 /nfs/dbraw/zinc/74/01/45/562740145.db2.gz APQNUDLGDPTPLT-VASYMWTCSA-N 1 1 702.804 6.136 1 30 KKEFMO 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)C[N@H+]2C1 ZINC000082153228 562740146 /nfs/dbraw/zinc/74/01/46/562740146.db2.gz APQNUDLGDPTPLT-VASYMWTCSA-N 1 1 702.804 6.136 1 30 KKEFMO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545331 562758041 /nfs/dbraw/zinc/75/80/41/562758041.db2.gz UHIJFHPHVXEEAI-LJAQVGFWSA-N 1 1 770.900 7.154 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095563006 562763826 /nfs/dbraw/zinc/76/38/26/562763826.db2.gz VXVCIYQSYUCROE-SZPZYZBQSA-N 1 1 555.425 5.599 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095563006 562763827 /nfs/dbraw/zinc/76/38/27/562763827.db2.gz VXVCIYQSYUCROE-SZPZYZBQSA-N 1 1 555.425 5.599 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095563007 562763838 /nfs/dbraw/zinc/76/38/38/562763838.db2.gz VXVCIYQSYUCROE-FGZHOGPDSA-N 1 1 555.425 5.599 1 30 KKEFMO Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2C)C1=O ZINC000095590171 562775215 /nfs/dbraw/zinc/77/52/15/562775215.db2.gz ZFPYELATDAFWFI-NSQNZTPSSA-N 1 1 571.721 5.904 1 30 KKEFMO Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2C)C1=O ZINC000095590171 562775216 /nfs/dbraw/zinc/77/52/16/562775216.db2.gz ZFPYELATDAFWFI-NSQNZTPSSA-N 1 1 571.721 5.904 1 30 KKEFMO C[C@@H]1COCC[N@H+]1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(C[NH2+]Cc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2 ZINC000095598191 562777381 /nfs/dbraw/zinc/77/73/81/562777381.db2.gz JJZJEXQVGRSUNR-AREMUKBSSA-N 1 1 699.683 5.027 1 30 KKEFMO CC(C)[N@@H+](C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000096172268 562791326 /nfs/dbraw/zinc/79/13/26/562791326.db2.gz LGPPNTOFGJQREB-VMPITWQZSA-N 1 1 593.732 6.230 1 30 KKEFMO 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 562794214 /nfs/dbraw/zinc/79/42/14/562794214.db2.gz NTZRADTYSWXHSG-JAMJFVLISA-N 1 1 598.743 6.485 1 30 KKEFMO 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 562797484 /nfs/dbraw/zinc/79/74/84/562797484.db2.gz DIPBYRMTSXMCIM-MOZMXQSSSA-N 1 1 551.816 6.223 1 30 in-man KKEFMO CCCCN(CCCC)c1cccc2c1cccc2S(=O)(=O)n1c(C)c(/C=N/N2CC[NH+](C)CC2)c2ccccc21 ZINC000096921221 562801383 /nfs/dbraw/zinc/80/13/83/562801383.db2.gz KFZBSONEGMBNMA-YQCHCMBFSA-N 1 1 573.807 6.328 1 30 KKEFMO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(OC)cc3)[N@H+]2C)cc1 ZINC000096931380 562803231 /nfs/dbraw/zinc/80/32/31/562803231.db2.gz VVOFUDZBUVHMAQ-WMPKNSHKSA-N 1 1 523.427 6.187 1 30 KKEFMO 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 562803816 /nfs/dbraw/zinc/80/38/16/562803816.db2.gz RNAUZRKXTSFRFA-VZCXXUHHSA-N 1 1 588.796 5.602 1 30 KKEFMO 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 562803874 /nfs/dbraw/zinc/80/38/74/562803874.db2.gz PCJBCJOFHVRADO-BFWQTCDMSA-N 1 1 665.831 6.259 1 30 KKEFMO 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 562803923 /nfs/dbraw/zinc/80/39/23/562803923.db2.gz KSVXPIOPUNEVMI-OOSMWCOGSA-N 1 1 583.679 5.349 1 30 KKEFMO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1 ZINC000101193545 562809797 /nfs/dbraw/zinc/80/97/97/562809797.db2.gz ZHJLSBUOHPRAQK-ZSRZAKKGSA-N 1 1 564.778 6.733 1 30 KKEFMO CC(C)(C)C1=CC(C=CC(=O)c2ccc(F)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102973127 562813754 /nfs/dbraw/zinc/81/37/54/562813754.db2.gz OIPWJWNNIOIPLQ-GOPDHGGOSA-N 1 1 530.043 6.833 1 30 KKEFMO C=CC[NH+](CC=C)C1(C)CCC(Nc2c(C(=O)C3CC3)c[nH+]c3ccc(-c4cc(Cl)c([O-])c(Cl)c4)cc32)CC1 ZINC000114038805 562827309 /nfs/dbraw/zinc/82/73/09/562827309.db2.gz LMVSPAUHVJQWIR-UHFFFAOYSA-N 1 1 564.557 8.294 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309592 562854406 /nfs/dbraw/zinc/85/44/06/562854406.db2.gz UCNXSOSTIKBUNG-UHFFFAOYSA-N 1 1 552.078 7.881 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309600 562854409 /nfs/dbraw/zinc/85/44/09/562854409.db2.gz CMELEHKBWQXIPX-UHFFFAOYSA-N 1 1 572.496 8.144 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309596 562854424 /nfs/dbraw/zinc/85/44/24/562854424.db2.gz MEWXTULODCRORX-UHFFFAOYSA-N 1 1 586.523 8.534 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccccc3)cc2)cc1 ZINC000169309959 562854589 /nfs/dbraw/zinc/85/45/89/562854589.db2.gz ZUVKTCPSXIYTFC-WJTDDFOZSA-N 1 1 620.153 8.448 1 30 KKEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310767 562854961 /nfs/dbraw/zinc/85/49/61/562854961.db2.gz RRXRBGRCZWKFLK-NDEPHWFRSA-N 1 1 628.556 5.495 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@H](c1ccccc1Cl)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311524 562855195 /nfs/dbraw/zinc/85/51/95/562855195.db2.gz JQSUUSZHKMMGBH-AFAPLQBVSA-N 1 1 634.563 6.936 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@]2(C1)[C@H](c1ccccc1C)[C@@H](c1ccccc1)[NH2+][C@@]21c2ccccc2NC1=O ZINC000169311515 562855198 /nfs/dbraw/zinc/85/51/98/562855198.db2.gz GZHWOWUNUOKQRR-ICLLYYHPSA-N 1 1 593.727 6.246 1 30 KKEFMO COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299859525 562892731 /nfs/dbraw/zinc/89/27/31/562892731.db2.gz ICALWXAQBFXFAL-YIXHJXPBSA-N 1 1 515.997 5.400 1 30 KKEFMO COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299867961 562894967 /nfs/dbraw/zinc/89/49/67/562894967.db2.gz YYLKUWGIRUNDMZ-CAOOACKPSA-N 1 1 572.105 6.960 1 30 KKEFMO COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299868417 562895087 /nfs/dbraw/zinc/89/50/87/562895087.db2.gz ZXELIZLXSZIBGT-LHHJGKSTSA-N 1 1 530.024 5.790 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000653700726 562907385 /nfs/dbraw/zinc/90/73/85/562907385.db2.gz PMJIXIOBZOZPSG-UHFFFAOYSA-N 1 1 617.837 5.682 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000653700726 562907386 /nfs/dbraw/zinc/90/73/86/562907386.db2.gz PMJIXIOBZOZPSG-UHFFFAOYSA-N 1 1 617.837 5.682 1 30 KKEFMO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2CCOC)c1 ZINC000085630599 565162972 /nfs/dbraw/zinc/16/29/72/565162972.db2.gz DHGBKENFYDFSQZ-OUKQBFOZSA-N 1 1 600.800 7.267 1 30 biogenic,in-vitro KKEFMO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCCC3)[C@H](O)CO)c2)[C@@H](O)CCCC1 ZINC000085631894 565165870 /nfs/dbraw/zinc/16/58/70/565165870.db2.gz PZVZNDYSRIHACZ-DZGSNUSOSA-N 1 1 686.914 5.924 1 30 biogenic,in-vitro KKEFMO C[C@H](Cc1ccccc1)[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631898 565165941 /nfs/dbraw/zinc/16/59/41/565165941.db2.gz OZESEJBJZPMSRR-CJXYZUPISA-N 1 1 672.890 7.349 1 30 biogenic,in-vitro KKEFMO C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)C=CN[C@@H]4[NH3+])c2)c1 ZINC000150349234 565202573 /nfs/dbraw/zinc/20/25/73/565202573.db2.gz ABPMDNJTZHOBTL-LENSVXEYSA-N 1 1 690.861 7.159 1 30 biogenic,in-vitro KKEFMO COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)[NH+](C)C)O2 ZINC000150351614 574049023 /nfs/dbraw/zinc/04/90/23/574049023.db2.gz FJSKSYVNULWVAZ-QAKYCCHMSA-N 1 1 729.878 6.293 1 30 endogenous,in-man KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499378 574413074 /nfs/dbraw/zinc/41/30/74/574413074.db2.gz YTPWZBXRZAQHQB-OBKJBLDTSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCc2ccccc2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000026741671 581101070 /nfs/dbraw/zinc/10/10/70/581101070.db2.gz WASCAVIAFHINFK-HKBQPEDESA-N 1 1 538.095 5.692 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCc2ccccc2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000026741671 581101071 /nfs/dbraw/zinc/10/10/71/581101071.db2.gz WASCAVIAFHINFK-HKBQPEDESA-N 1 1 538.095 5.692 1 30 KKEFMO CC[C@H](C)C1C(=O)[N+]2(OC)Oc3ccc(-c4c(OC(C)=O)c(OC(C)=O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000238786755 717163436 /nfs/dbraw/zinc/16/34/36/717163436.db2.gz NRVZSPZDTGDADG-ZPLZTWRGSA-O 1 1 779.772 6.239 1 30 KKEFMO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035614 561704517 /nfs/dbraw/zinc/70/45/17/561704517.db2.gz TYXAJBUJEACKIC-WDWJREJLSA-N 1 1 641.809 7.098 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035762 561704863 /nfs/dbraw/zinc/70/48/63/561704863.db2.gz NLYMFKXKPZBKBZ-QBOPWXIISA-N 1 1 575.797 8.434 3 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OC)c(OCCC[NH+]4CCOCC4)cc32)c(Cl)cc1Cl ZINC000013470116 561713803 /nfs/dbraw/zinc/71/38/03/561713803.db2.gz SECHRCUAAQXHHR-UHFFFAOYSA-N 1 1 517.413 5.275 1 30 KKEFMO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008688080 561707685 /nfs/dbraw/zinc/70/76/85/561707685.db2.gz TYXAJBUJEACKIC-SZNVCQNNSA-N 1 1 641.809 7.098 3 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1 ZINC000013646414 561722562 /nfs/dbraw/zinc/72/25/62/561722562.db2.gz JAEZFUCFEMHOTF-FSGOGVSDSA-N 1 1 522.601 6.075 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(Cl)nc2)cc1 ZINC000013812981 561731797 /nfs/dbraw/zinc/73/17/97/561731797.db2.gz JQWVWGZEWNTBOS-BFHZZPLDSA-N 1 1 508.109 7.675 3 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CCC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824994 561732864 /nfs/dbraw/zinc/73/28/64/561732864.db2.gz RTXXEQYCOOCZNZ-AREMUKBSSA-N 1 1 518.604 6.167 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577477 561756680 /nfs/dbraw/zinc/75/66/80/561756680.db2.gz CRHJTOBJYLXEAY-PRDGSWKRSA-N 1 1 540.673 8.646 3 30 aggregator KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000017577456 561756724 /nfs/dbraw/zinc/75/67/24/561756724.db2.gz UHKGDMSGACBLBS-SPDLUSOKSA-N 1 1 542.726 8.914 3 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CC[NH+](C)CC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000023358248 561761973 /nfs/dbraw/zinc/76/19/73/561761973.db2.gz ANUHLKPVOXDYSK-UHFFFAOYSA-N 1 1 552.462 6.181 1 30 world KKEFMO COc1ccc([C@](C#N)(CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258261 561775105 /nfs/dbraw/zinc/77/51/05/561775105.db2.gz WSNZXUQRDRRYMN-WJOKGBTCSA-N 1 1 532.706 6.379 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@H+]2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258578 561775305 /nfs/dbraw/zinc/77/53/05/561775305.db2.gz NLKKJTURYWKDCH-URAOTHONSA-N 1 1 518.679 6.334 1 30 KKEFMO COc1ccc2c(c1)CC[N@H+](CCCCC[C@@](C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2 ZINC000026271123 561777298 /nfs/dbraw/zinc/77/72/98/561777298.db2.gz BXWPPPDTLKICES-YTTGMZPUSA-N 1 1 530.734 7.151 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273899 561777684 /nfs/dbraw/zinc/77/76/84/561777684.db2.gz GXJHUAZBKIYVKG-HKBQPEDESA-N 1 1 500.708 7.142 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc4c(cc3C2)OCO4)Sc2ccc(C)cc2)cc1OC ZINC000026276935 561778513 /nfs/dbraw/zinc/77/85/13/561778513.db2.gz KZQQOVXXYYQZAR-YTTGMZPUSA-N 1 1 544.717 6.871 1 30 KKEFMO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN(Cc3nn[nH]n3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026402624 561788732 /nfs/dbraw/zinc/78/87/32/561788732.db2.gz CGWJCDGSTFDBEP-KFZUGWGMSA-N 1 1 725.509 5.854 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000026663869 561810682 /nfs/dbraw/zinc/81/06/82/561810682.db2.gz HTRMKVILHUDNAN-BZKUTMRRSA-N 1 1 568.718 6.100 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000026663869 561810684 /nfs/dbraw/zinc/81/06/84/561810684.db2.gz HTRMKVILHUDNAN-BZKUTMRRSA-N 1 1 568.718 6.100 1 30 KKEFMO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099920 561838506 /nfs/dbraw/zinc/83/85/06/561838506.db2.gz DMWNGIZJHIXVCB-XABDBMMESA-N 1 1 570.130 5.805 1 30 KKEFMO O=C(N[C@@H]1CN2CCC1CC2)[C@@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027184098 561842280 /nfs/dbraw/zinc/84/22/80/561842280.db2.gz DQUWHEDLZKSAKF-FIRIVFDPSA-N 1 1 529.773 5.162 1 30 KKEFMO CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(Nc2ccc(C)cc2)Nc2ccc(C)cc2)cc1 ZINC000027185160 561842428 /nfs/dbraw/zinc/84/24/28/561842428.db2.gz NKGRBVGMUXLPMU-WBVITSLISA-O 1 1 727.998 12.505 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)C[NH+](CC)CC)nc1c2C#N ZINC000027186265 561842545 /nfs/dbraw/zinc/84/25/45/561842545.db2.gz GJNHQDBQPFPVJP-UHFFFAOYSA-N 1 1 508.073 5.291 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)C[NH+](CC)CC)nc1c2Cl ZINC000027186272 561842678 /nfs/dbraw/zinc/84/26/78/561842678.db2.gz XVFSSYSVHOICOH-UHFFFAOYSA-N 1 1 517.508 6.072 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000027324108 561853091 /nfs/dbraw/zinc/85/30/91/561853091.db2.gz JYRRZNYFIFNIGM-UHFFFAOYSA-N 1 1 517.413 5.275 1 30 KKEFMO CC[N@@H+](CCC[C@H](C)Nc1ccnc2cc(Cl)ccc21)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425303 561858241 /nfs/dbraw/zinc/85/82/41/561858241.db2.gz IGJNWMKEARZYGQ-DEOSSOPVSA-N 1 1 604.191 7.680 1 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)C[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027549030 561867457 /nfs/dbraw/zinc/86/74/57/561867457.db2.gz IYHKQABMQSZQIQ-CHJDUVSTSA-N 1 1 548.678 6.161 1 30 KKEFMO 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 561868614 /nfs/dbraw/zinc/86/86/14/561868614.db2.gz DIISULLEIDDLEJ-VPJSIXLPSA-N 1 1 740.613 8.463 1 30 KKEFMO CCOC(=O)[C@H]1CCCN(C2CC[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 ZINC000027553160 561868619 /nfs/dbraw/zinc/86/86/19/561868619.db2.gz DIISULLEIDDLEJ-VPJSIXLPSA-N 1 1 740.613 8.463 1 30 KKEFMO 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 561885413 /nfs/dbraw/zinc/88/54/13/561885413.db2.gz LYCSRKIBELQQIZ-SWYRRKHMSA-N 1 1 545.509 5.443 1 30 KKEFMO CN(C/C(=N\OCc1cnc[nH]1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888744 561889720 /nfs/dbraw/zinc/88/97/20/561889720.db2.gz IKHGNAJUVAULNG-MXJFGAHCSA-N 1 1 708.518 7.319 1 30 KKEFMO 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 561896365 /nfs/dbraw/zinc/89/63/65/561896365.db2.gz KNIXPLDGCHJLNU-GTXBZULCSA-N 1 1 579.789 6.370 1 30 KKEFMO 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 561907654 /nfs/dbraw/zinc/90/76/54/561907654.db2.gz BNHPIVFPOYQMFP-NDOVAGOESA-N 1 1 669.819 5.917 1 30 KKEFMO 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 561907684 /nfs/dbraw/zinc/90/76/84/561907684.db2.gz BNHPIVFPOYQMFP-YDGBJIGHSA-N 1 1 669.819 5.917 1 30 KKEFMO Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337431 561913577 /nfs/dbraw/zinc/91/35/77/561913577.db2.gz IGAKJJAQQCFWMA-LJAQVGFWSA-N 1 1 571.607 5.302 1 30 KKEFMO C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C[N@@H+]1CC[C@H](O)C1 ZINC000028530107 561934621 /nfs/dbraw/zinc/93/46/21/561934621.db2.gz KEWLJSVNGHJZNQ-WINIVTDRSA-N 1 1 551.474 5.127 1 30 KKEFMO C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C[N@H+]1CC[C@H](O)C1 ZINC000028530107 561934622 /nfs/dbraw/zinc/93/46/22/561934622.db2.gz KEWLJSVNGHJZNQ-WINIVTDRSA-N 1 1 551.474 5.127 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC(=O)OCCC[N@@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638044 561941971 /nfs/dbraw/zinc/94/19/71/561941971.db2.gz OCWASZFSWWCNNN-VQJSHJPSSA-N 1 1 681.874 7.252 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC(=O)OCCCN(C)CC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638044 561941972 /nfs/dbraw/zinc/94/19/72/561941972.db2.gz OCWASZFSWWCNNN-VQJSHJPSSA-N 1 1 681.874 7.252 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC(=O)OCCCN(C)CC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638044 561941973 /nfs/dbraw/zinc/94/19/73/561941973.db2.gz OCWASZFSWWCNNN-VQJSHJPSSA-N 1 1 681.874 7.252 1 30 KKEFMO 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 561945801 /nfs/dbraw/zinc/94/58/01/561945801.db2.gz WBYMJQUHEGVCIO-VBANMALSSA-N 1 1 532.491 6.284 1 30 KKEFMO 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 561945872 /nfs/dbraw/zinc/94/58/72/561945872.db2.gz NVOIKGFSSQURNJ-PFMFRMOKSA-N 1 1 527.084 5.786 1 30 KKEFMO C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O ZINC000028950052 561981268 /nfs/dbraw/zinc/98/12/68/561981268.db2.gz HBFIKLBNICKYKN-QIKUIUABSA-N 1 1 565.620 5.924 1 30 KKEFMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029343669 562015882 /nfs/dbraw/zinc/01/58/82/562015882.db2.gz RFMDABBQJCWFGN-IHLOFXLRSA-N 1 1 570.763 5.144 1 30 KKEFMO C[N@H+](CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1)CCCc1ccccc1 ZINC000029344338 562015977 /nfs/dbraw/zinc/01/59/77/562015977.db2.gz QZVLHDOTWLFXEP-YTTGMZPUSA-N 1 1 580.284 7.955 1 30 KKEFMO 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 562043090 /nfs/dbraw/zinc/04/30/90/562043090.db2.gz PYXASHMZLWIZKY-VBHBFSRDSA-N 1 1 604.610 7.960 1 30 KKEFMO CCCCCCCCCC(=O)O[C@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271170 562053178 /nfs/dbraw/zinc/05/31/78/562053178.db2.gz IXQPQADYPIEKQC-PSXMRANNSA-N 1 1 620.825 8.504 1 30 KKEFMO 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 562055350 /nfs/dbraw/zinc/05/53/50/562055350.db2.gz PTYBAWAKWJULSH-CSEYDVTNSA-N 1 1 564.542 5.950 1 30 KKEFMO N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CCO)CC3)cc2)c1 ZINC000038157848 562069596 /nfs/dbraw/zinc/06/95/96/562069596.db2.gz UKULPZWRMPMISI-UHFFFAOYSA-N 1 1 520.530 6.149 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@H](CCc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157875 562069712 /nfs/dbraw/zinc/06/97/12/562069712.db2.gz XVDPLVQVGSHOLM-SSEXGKCCSA-N 1 1 596.672 8.888 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@H](CCc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157874 562069718 /nfs/dbraw/zinc/06/97/18/562069718.db2.gz XVDPLVQVGSHOLM-PMERELPUSA-N 1 1 596.672 8.888 1 30 KKEFMO COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)c(Cc2cnc(N)cc2CCc2ccccc2)cc1O ZINC000085630615 560068206 /nfs/dbraw/zinc/06/82/06/560068206.db2.gz NPLAKNKCECDIHS-FOCLMDBBSA-N 1 1 597.800 6.636 1 30 biogenic,in-vitro KKEFMO COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C2=O)C(C)C)cc1 ZINC000043323466 562647852 /nfs/dbraw/zinc/64/78/52/562647852.db2.gz APKJIFNMMSYTOS-UUWRZZSWSA-N 1 1 621.738 5.601 1 30 KKEFMO 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 562649175 /nfs/dbraw/zinc/64/91/75/562649175.db2.gz FQNBHVIKCSUPHP-NVQXNPDNSA-N 1 1 552.534 7.143 1 30 KKEFMO 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 562652692 /nfs/dbraw/zinc/65/26/92/562652692.db2.gz LUXUTSSYKSKDDA-LXFBAYGMSA-N 1 1 580.588 7.923 1 30 KKEFMO C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[NH3+])C(C)(C)[C@@H]1CC3)C(C)C ZINC000044305265 562653395 /nfs/dbraw/zinc/65/33/95/562653395.db2.gz BBIDGXNKWANUCQ-AIHAIGDISA-N 1 1 571.799 5.248 1 30 KKEFMO COc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)C[N@@H+](C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000044305374 562653421 /nfs/dbraw/zinc/65/34/21/562653421.db2.gz HGSUIZSEXOUICE-FMZNEJFNSA-N 1 1 543.663 6.801 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+](C)C[C@@H](O)CO)c(OC)cc32)cc1Cl ZINC000044306085 562653634 /nfs/dbraw/zinc/65/36/34/562653634.db2.gz ZVJLBUAOYWZCJE-HSZRJFAPSA-N 1 1 625.195 5.550 1 30 KKEFMO CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000044405405 562656677 /nfs/dbraw/zinc/65/66/77/562656677.db2.gz QXIHRWNPYAGHKM-YWQCZCFRSA-N 1 1 558.509 5.987 1 30 KKEFMO CC[NH+]=C(Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccc(C(=O)OC)cc1 ZINC000044406822 562656944 /nfs/dbraw/zinc/65/69/44/562656944.db2.gz ADPGTGKJVBLULM-UHFFFAOYSA-N 1 1 537.685 7.191 1 30 KKEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)c2c1[nH+]ccc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000049072135 562664227 /nfs/dbraw/zinc/66/42/27/562664227.db2.gz IJQUXMBGKVMPBK-HIBCHSCZSA-N 1 1 521.577 5.201 1 30 KKEFMO COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CC[NH+](C)CC6)cc5)cc4C3=O)c2c1 ZINC000049775700 562679187 /nfs/dbraw/zinc/67/91/87/562679187.db2.gz CCUOOSWBLWZDMN-UZWMFBFFSA-N 1 1 659.747 5.842 1 30 KKEFMO Cc1ccc(C[NH+]2CCN(c3cc4c(cc3Cl)CCN4C(=O)Cc3ccc(Cl)c(NC(=O)Nc4cccc(C#N)c4)c3)CC2)cc1 ZINC000049917672 562693739 /nfs/dbraw/zinc/69/37/39/562693739.db2.gz HQRFLLFZTWUQDR-UHFFFAOYSA-N 1 1 653.614 7.272 1 30 KKEFMO Cc1ccc(C(=O)Nc2ccc(CN3CCC[N@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053226483 562696524 /nfs/dbraw/zinc/69/65/24/562696524.db2.gz PTHOPDLXQDYKMY-UHFFFAOYSA-N 1 1 545.609 5.451 1 30 KKEFMO C#CCCCCC(=O)OCCCNc1[nH+]c2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000053297675 562697456 /nfs/dbraw/zinc/69/74/56/562697456.db2.gz AOAVJAQOVQJVEB-UHFFFAOYSA-N 1 1 573.778 7.375 1 30 KKEFMO 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 562700976 /nfs/dbraw/zinc/70/09/76/562700976.db2.gz RIESXOQQPSBSSY-JPYHZWLXSA-N 1 1 586.123 5.852 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000059807262 562702413 /nfs/dbraw/zinc/70/24/13/562702413.db2.gz DOHGYNDSSIUFBB-LUDMRRRHSA-N 1 1 534.625 8.266 3 30 KKEFMO CCCCCCCCCCCCCCCCn1cc(C[N@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 ZINC000064409755 562704957 /nfs/dbraw/zinc/70/49/57/562704957.db2.gz SYHIMGGXKUOTHS-XIFFEERXSA-N 1 1 601.831 7.428 1 30 KKEFMO CCCCCCCCCCCCCCCCn1cc(C[N@@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 ZINC000064409755 562704958 /nfs/dbraw/zinc/70/49/58/562704958.db2.gz SYHIMGGXKUOTHS-XIFFEERXSA-N 1 1 601.831 7.428 1 30 KKEFMO CC[NH+]1CCN(CCCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1 ZINC000066066135 562709289 /nfs/dbraw/zinc/70/92/89/562709289.db2.gz NHXPKHTXOWBCBM-UHFFFAOYSA-N 1 1 522.068 5.669 1 30 KKEFMO CC(=O)N1CC[N@@H+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O ZINC000068078175 562715714 /nfs/dbraw/zinc/71/57/14/562715714.db2.gz IMIUKXZVUAUOBR-WVMCVHTFSA-N 1 1 632.621 5.973 1 30 KKEFMO CC(=O)N1CC[N@H+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O ZINC000068078175 562715715 /nfs/dbraw/zinc/71/57/15/562715715.db2.gz IMIUKXZVUAUOBR-WVMCVHTFSA-N 1 1 632.621 5.973 1 30 KKEFMO 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 562727008 /nfs/dbraw/zinc/72/70/08/562727008.db2.gz XFAABCIEOFWLDB-MHENHQQCSA-N 1 1 688.825 6.800 1 30 KKEFMO O=C(Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1 ZINC000072173030 562730739 /nfs/dbraw/zinc/73/07/39/562730739.db2.gz OQCAVMXSSFFHGS-MUUNZHRXSA-N 1 1 670.561 5.436 1 30 KKEFMO C=CCOc1ccccc1[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)C[N@@H+]2C1 ZINC000082140602 562739523 /nfs/dbraw/zinc/73/95/23/562739523.db2.gz DIFJYAJUVYFOAA-SWQNAEFKSA-N 1 1 688.777 5.746 1 30 KKEFMO C=CCOc1ccccc1[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)C[N@H+]2C1 ZINC000082140602 562739524 /nfs/dbraw/zinc/73/95/24/562739524.db2.gz DIFJYAJUVYFOAA-SWQNAEFKSA-N 1 1 688.777 5.746 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 ZINC000095586384 562773928 /nfs/dbraw/zinc/77/39/28/562773928.db2.gz LJOVCRKSFLGXBZ-QEGZUFBXSA-N 1 1 612.557 6.594 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 ZINC000095586384 562773929 /nfs/dbraw/zinc/77/39/29/562773929.db2.gz LJOVCRKSFLGXBZ-QEGZUFBXSA-N 1 1 612.557 6.594 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 ZINC000095587594 562774345 /nfs/dbraw/zinc/77/43/45/562774345.db2.gz YQYQXYGTARGZSC-AMURHSJLSA-N 1 1 579.647 5.565 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 ZINC000095587594 562774346 /nfs/dbraw/zinc/77/43/46/562774346.db2.gz YQYQXYGTARGZSC-AMURHSJLSA-N 1 1 579.647 5.565 1 30 KKEFMO Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[N@@H+]4[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000095591299 562775580 /nfs/dbraw/zinc/77/55/80/562775580.db2.gz CNWZEGLWLSHLKT-NSQNZTPSSA-N 1 1 571.721 5.904 1 30 KKEFMO Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[N@H+]4[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000095591299 562775581 /nfs/dbraw/zinc/77/55/81/562775581.db2.gz CNWZEGLWLSHLKT-NSQNZTPSSA-N 1 1 571.721 5.904 1 30 KKEFMO CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCC[NH+]4CCCCC4)cc3)c2OCCN2CCCCC2)O1 ZINC000095592958 562776112 /nfs/dbraw/zinc/77/61/12/562776112.db2.gz UUVJCWIIJYMVMA-YNAZWERSSA-N 1 1 612.855 8.223 1 30 KKEFMO COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCCn1ccnc1C ZINC000095593102 562776130 /nfs/dbraw/zinc/77/61/30/562776130.db2.gz NOKSNBYUVDIRGR-VFIVCBTMSA-N 1 1 596.728 6.482 1 30 KKEFMO 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 562789785 /nfs/dbraw/zinc/78/97/85/562789785.db2.gz YTBOMPZNOCTSRG-IASKULOESA-N 1 1 706.909 5.871 1 30 KKEFMO C#CC1=CC[C@H]([N@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1 ZINC000096272455 562794088 /nfs/dbraw/zinc/79/40/88/562794088.db2.gz HKOJNCZKZSYFEQ-LJAQVGFWSA-N 1 1 549.760 5.433 1 30 KKEFMO 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ZINC000096306996 562796353 /nfs/dbraw/zinc/79/63/53/562796353.db2.gz HJOLBCDSMBNJFV-IOSOZGCBSA-N 1 1 626.157 7.087 1 30 KKEFMO Cc1ccc(OCCCC[N@@H+](Cc2ccc(/C=C/C(=O)NO)o2)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000096915101 562800940 /nfs/dbraw/zinc/80/09/40/562800940.db2.gz PPLYMEQNAOFXHU-FMQUCBEESA-N 1 1 510.634 6.635 1 30 KKEFMO CC(C)c1ccc(S(=O)(=O)n2c3ccccc3c(/C=N/N3CC[NH+](C)CC3)c2-c2ccccc2)cc1 ZINC000096921207 562801359 /nfs/dbraw/zinc/80/13/59/562801359.db2.gz NKWXEYMAPAHZQD-MWAVMZGNSA-N 1 1 500.668 5.250 1 30 KKEFMO C[N@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934230 562803765 /nfs/dbraw/zinc/80/37/65/562803765.db2.gz PHGAUUZVDGKHDZ-WUYLRVBJSA-N 1 1 557.785 6.347 1 30 KKEFMO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934417 562803841 /nfs/dbraw/zinc/80/38/41/562803841.db2.gz SEZQFRQWJONHKP-GIKAYFFSSA-N 1 1 575.753 5.687 1 30 KKEFMO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000096934420 562803850 /nfs/dbraw/zinc/80/38/50/562803850.db2.gz QFWIHHFTEQOUPL-IIROPZTFSA-N 1 1 607.751 5.088 1 30 KKEFMO 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 562803901 /nfs/dbraw/zinc/80/39/01/562803901.db2.gz HPKUPTMZSBGTGE-REJZOPRKSA-N 1 1 629.632 6.292 1 30 KKEFMO 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 562803926 /nfs/dbraw/zinc/80/39/26/562803926.db2.gz ZHNXSOCCIFDPFM-REJZOPRKSA-N 1 1 581.707 6.502 1 30 KKEFMO 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 562808831 /nfs/dbraw/zinc/80/88/31/562808831.db2.gz WVKGDXFNLLPPQP-UEVCKROQSA-N 1 1 518.555 5.343 1 30 KKEFMO CCN(CCCCCNC1=CC(=O)C(NCCCCC[N@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101087379 562809087 /nfs/dbraw/zinc/80/90/87/562809087.db2.gz QBDPPJAQPGYPIJ-UHFFFAOYSA-N 1 1 604.836 5.487 1 30 KKEFMO CCN(CCCCCNC1=CC(=O)C(NCCCCC[N@@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101087379 562809088 /nfs/dbraw/zinc/80/90/88/562809088.db2.gz QBDPPJAQPGYPIJ-UHFFFAOYSA-N 1 1 604.836 5.487 1 30 KKEFMO CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2cccs2)=CC1=O)Cc1cccs1 ZINC000101149227 562809519 /nfs/dbraw/zinc/80/95/19/562809519.db2.gz HNOUEYJFOGZGJQ-UHFFFAOYSA-N 1 1 584.896 6.373 1 30 KKEFMO 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 562813335 /nfs/dbraw/zinc/81/33/35/562813335.db2.gz TUDPGFIDCKVNGY-VWDNVJOOSA-N 1 1 639.742 5.044 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974412 562813797 /nfs/dbraw/zinc/81/37/97/562813797.db2.gz YFLCZIXDJVDMSA-KJABBYTOSA-N 1 1 560.525 7.738 1 30 KKEFMO C=CCn1c(C)nc2ccc(Nc3nc4ccccc4c(Nc4ccc5c(c4)[nH+]c(C)n5CC=C)n3)cc21 ZINC000103260281 562821131 /nfs/dbraw/zinc/82/11/31/562821131.db2.gz WKDACMAZEJNPMW-UHFFFAOYSA-N 1 1 500.610 6.805 1 30 KKEFMO C=CC[N@@H+](C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345173 562827960 /nfs/dbraw/zinc/82/79/60/562827960.db2.gz JQTUGUXQKTXVPW-VWLOTQADSA-N 1 1 573.495 5.405 1 30 KKEFMO CCN1c2ccc(OCCC[N@@H+](CCn3ccc4ccccc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000144600638 562836445 /nfs/dbraw/zinc/83/64/45/562836445.db2.gz MGRLWDRGBXQTMU-UHFFFAOYSA-N 1 1 605.739 5.200 1 30 KKEFMO 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 562848762 /nfs/dbraw/zinc/84/87/62/562848762.db2.gz WOHMJNKGVJONJX-CYCIHWDUSA-N 1 1 720.904 7.281 1 30 KKEFMO 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 562848766 /nfs/dbraw/zinc/84/87/66/562848766.db2.gz WOHMJNKGVJONJX-FLDQOSJZSA-N 1 1 720.904 7.281 1 30 KKEFMO CC1=C(C)C(=O)C(CCCCCCCCCC[N@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307500 562853815 /nfs/dbraw/zinc/85/38/15/562853815.db2.gz UQXOFUDSNGICLK-UHFFFAOYSA-N 1 1 568.802 7.817 1 30 KKEFMO Clc1ccc2c(NCCN=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307703 562853940 /nfs/dbraw/zinc/85/39/40/562853940.db2.gz MDPYPDNTYRPQJW-UHFFFAOYSA-N 1 1 576.915 8.789 1 30 KKEFMO CCCCCCCNC(=O)[C@@H](c1ccccc1)[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349176 562862444 /nfs/dbraw/zinc/86/24/44/562862444.db2.gz JYYQGKNQYDNROW-ZBWWXOROSA-N 1 1 574.762 6.691 1 30 KKEFMO CCCCCCCNC(=O)[C@@H](c1ccccc1)[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349176 562862445 /nfs/dbraw/zinc/86/24/45/562862445.db2.gz JYYQGKNQYDNROW-ZBWWXOROSA-N 1 1 574.762 6.691 1 30 KKEFMO 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 ZINC000195244813 562871580 /nfs/dbraw/zinc/87/15/80/562871580.db2.gz JVHITIMLGAKDTF-LJYGITCBSA-N 1 1 713.879 5.300 1 30 KKEFMO COc1cc(C(=O)O[C@@H](C)OC(=O)N2CCS(=O)(=O)CC2)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967472 562874648 /nfs/dbraw/zinc/87/46/48/562874648.db2.gz KANPOEWQJMBNAF-MESXDJAKSA-N 1 1 821.727 6.610 1 30 KKEFMO COc1cc(C(=O)O[C@H](C)OC(=O)NC[C@H](O)CO)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967492 562874669 /nfs/dbraw/zinc/87/46/69/562874669.db2.gz CJAGLCLDEDPZNP-IZVPTZARSA-N 1 1 777.649 5.823 1 30 KKEFMO COc1cc(C(=O)O[C@H](C)OC(=O)N2CCS(=O)(=O)CC2)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967457 562874675 /nfs/dbraw/zinc/87/46/75/562874675.db2.gz KANPOEWQJMBNAF-FXTFUQPHSA-N 1 1 821.727 6.610 1 30 KKEFMO COCCOCCNC(=O)O[C@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000224040164 562880184 /nfs/dbraw/zinc/88/01/84/562880184.db2.gz IODHMFRKMBFPPX-XPWXWXJCSA-N 1 1 805.703 7.133 1 30 KKEFMO 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)Cc6cn[nH]c6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299828566 562884500 /nfs/dbraw/zinc/88/45/00/562884500.db2.gz QRLKOHKZGCQOGW-QSKQWXGQSA-N 1 1 578.842 5.699 1 30 KKEFMO 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 562890968 /nfs/dbraw/zinc/89/09/68/562890968.db2.gz XWXQRYTZRMYODX-GKIFETFRSA-N 1 1 630.587 5.552 1 30 KKEFMO C#CCN(C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccc(OC)c5ncccc45)CC3)ccc2n1C ZINC000299862673 562893638 /nfs/dbraw/zinc/89/36/38/562893638.db2.gz KAMCYDVYIMMVEU-UHFFFAOYSA-N 1 1 524.709 5.871 1 30 KKEFMO C#CCN(C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C ZINC000299867112 562894821 /nfs/dbraw/zinc/89/48/21/562894821.db2.gz PXAIJXLXGTZZNP-UHFFFAOYSA-N 1 1 581.761 5.923 1 30 KKEFMO CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cn1cc[n+](c1)Cc1ccc(cc1)C3=O ZINC000377819911 562896110 /nfs/dbraw/zinc/89/61/10/562896110.db2.gz CTWIBDMGHBXHBT-UHFFFAOYSA-N 1 1 728.809 5.341 1 30 KKEFMO CN1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474607102 562905400 /nfs/dbraw/zinc/90/54/00/562905400.db2.gz JMLTVAXOUXZBDG-RNAHPLFWSA-N 1 1 626.179 5.386 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCC)cc2)C1 ZINC000653708441 562907944 /nfs/dbraw/zinc/90/79/44/562907944.db2.gz FHJNAIXLULYIBS-UHFFFAOYSA-N 1 1 645.932 6.088 1 30 KKEFMO C[C@H](Cc1ccccc1)[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631960 565165948 /nfs/dbraw/zinc/16/59/48/565165948.db2.gz NTFCVXXOTFGKFK-LJYRMWTCSA-N 1 1 648.868 7.012 1 30 biogenic,in-vitro KKEFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499271 571863752 /nfs/dbraw/zinc/86/37/52/571863752.db2.gz YDFMRHVTUVJMHS-IUYPASMRSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)[NH+](C)C)O2 ZINC000150351616 574049004 /nfs/dbraw/zinc/04/90/04/574049004.db2.gz FJSKSYVNULWVAZ-VCODMIFISA-N 1 1 729.878 6.293 1 30 endogenous,in-man KKEFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499273 574413034 /nfs/dbraw/zinc/41/30/34/574413034.db2.gz YDFMRHVTUVJMHS-XNQIINPOSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499270 574413044 /nfs/dbraw/zinc/41/30/44/574413044.db2.gz YDFMRHVTUVJMHS-AACBUXFISA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO CC[C@H](C)C1C(=O)[N+]2(OC)Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1O ZINC000238788649 717163495 /nfs/dbraw/zinc/16/34/95/717163495.db2.gz DCAXTZDMFFMVMH-WVVBHBOESA-O 1 1 695.698 5.799 1 30 KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc5c(cc43)CCN[C@H]5[NH3+])c2)c1 ZINC000085629729 291922241 /nfs/dbraw/zinc/92/22/41/291922241.db2.gz DRMPSXHCQXQGNI-GSVQZYIDSA-N 1 1 684.857 6.887 1 30 biogenic,in-vitro KKEFMO CC1=C(CCCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000003955198 561690785 /nfs/dbraw/zinc/69/07/85/561690785.db2.gz JUPUAJFKGWMQKY-UHFFFAOYSA-N 1 1 693.244 8.446 1 30 KKEFMO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035671 561704659 /nfs/dbraw/zinc/70/46/59/561704659.db2.gz RESCOTKXESVTGC-DXWMZQLYSA-N 1 1 541.692 6.386 1 30 KKEFMO COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035681 561704665 /nfs/dbraw/zinc/70/46/65/561704665.db2.gz SUIOGTCTDOSMNS-UAYGSBANSA-N 1 1 596.772 6.354 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCC[N@@H+](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559848 561719708 /nfs/dbraw/zinc/71/97/08/561719708.db2.gz MXWHSGSOZDOVLL-OAHLLOKOSA-N 1 1 501.414 5.895 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCCC[N@H+]4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559846 561719739 /nfs/dbraw/zinc/71/97/39/561719739.db2.gz QSBWHISTPSABIV-INIZCTEOSA-N 1 1 501.414 6.037 1 30 KKEFMO C[C@@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)CCN1 ZINC000013581442 561720038 /nfs/dbraw/zinc/72/00/38/561720038.db2.gz PBZOSRKDAHPMMH-LJQANCHMSA-N 1 1 516.517 5.360 1 30 KKEFMO C=CCNc1nc(N2CCC(SCCC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650768 561722964 /nfs/dbraw/zinc/72/29/64/561722964.db2.gz BKIFNJGLPVRQTR-UHFFFAOYSA-N 1 1 500.716 5.992 1 30 KKEFMO C=CCNc1nc(NCC=C)[nH+]c(N2CCC(SCCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650768 561722965 /nfs/dbraw/zinc/72/29/65/561722965.db2.gz BKIFNJGLPVRQTR-UHFFFAOYSA-N 1 1 500.716 5.992 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CC[NH+]5CCOCC5)cc4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945454 561743113 /nfs/dbraw/zinc/74/31/13/561743113.db2.gz VZVRQUVRJYCOJH-UHFFFAOYSA-N 1 1 563.485 6.716 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947390 561744698 /nfs/dbraw/zinc/74/46/98/561744698.db2.gz FIGDFKBRWHQHDX-FSGOGVSDSA-N 1 1 618.727 6.508 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH+](C)CC5)s4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357856 561761797 /nfs/dbraw/zinc/76/17/97/561761797.db2.gz YIJLYBWXWQTHMW-UHFFFAOYSA-N 1 1 544.533 6.703 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(C[NH+]5CCN(C)CC5)s4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357856 561761798 /nfs/dbraw/zinc/76/17/98/561761798.db2.gz YIJLYBWXWQTHMW-UHFFFAOYSA-N 1 1 544.533 6.703 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](CCO)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357931 561761979 /nfs/dbraw/zinc/76/19/79/561761979.db2.gz ADOFRAKFUNLXFZ-UHFFFAOYSA-N 1 1 562.501 5.942 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275319 561778028 /nfs/dbraw/zinc/77/80/28/561778028.db2.gz HVCQOFNIKZRLKI-HKBQPEDESA-N 1 1 547.721 6.246 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CC[NH+](C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393724 561786431 /nfs/dbraw/zinc/78/64/31/561786431.db2.gz BGMAFASBOCNMKL-GEHQHLTISA-N 1 1 600.431 6.971 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(C)c1 ZINC000026821428 561821198 /nfs/dbraw/zinc/82/11/98/561821198.db2.gz LXBNQBIAGUXBOS-UHFFFAOYSA-N 1 1 544.681 5.153 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/Cc1ccc(Cl)c(Cl)c1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027088824 561836926 /nfs/dbraw/zinc/83/69/26/561836926.db2.gz ISUAQWZXGIGUSW-UYZJMVRLSA-N 1 1 565.806 7.937 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027097955 561838204 /nfs/dbraw/zinc/83/82/04/561838204.db2.gz HPKCFBBXVSMUKQ-UHFFFAOYSA-N 1 1 635.740 6.108 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109655 561841167 /nfs/dbraw/zinc/84/11/67/561841167.db2.gz JHWKNYKSZPWENW-SQHAQQRYSA-N 1 1 571.740 5.571 1 30 KKEFMO C[NH2+]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 ZINC000027429196 561858961 /nfs/dbraw/zinc/85/89/61/561858961.db2.gz GSEXKIPDORFXEH-ILFDSTAHSA-N 1 1 561.502 5.378 1 30 KKEFMO 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 561879876 /nfs/dbraw/zinc/87/98/76/561879876.db2.gz QIZZGWXUNBAICW-UETOGOEVSA-N 1 1 537.626 6.358 1 30 KKEFMO CN(C/C(=N\OCc1cnc[nH]1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888737 561889731 /nfs/dbraw/zinc/88/97/31/561889731.db2.gz IKHGNAJUVAULNG-BTYQQBFDSA-N 1 1 708.518 7.319 1 30 KKEFMO CN(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 ZINC000027897264 561890409 /nfs/dbraw/zinc/89/04/09/561890409.db2.gz RNRVUYGVIOJTMN-MEDLVQIGSA-N 1 1 734.609 8.639 1 30 KKEFMO 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 561896261 /nfs/dbraw/zinc/89/62/61/561896261.db2.gz YLNKIGCUCCEUNE-AARCXHMLSA-N 1 1 551.735 5.877 1 30 KKEFMO 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 561899360 /nfs/dbraw/zinc/89/93/60/561899360.db2.gz JLBKIRLQWICEER-FFPQSLRISA-N 1 1 611.806 6.433 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@@H+](C)CCO ZINC000028126869 561905066 /nfs/dbraw/zinc/90/50/66/561905066.db2.gz XQMZYPWMBLSXOO-JXMROGBWSA-N 1 1 586.092 5.900 1 30 KKEFMO CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225245 561907962 /nfs/dbraw/zinc/90/79/62/561907962.db2.gz MHOBLDMCIRQQBQ-BLPIRJDKSA-N 1 1 581.713 5.884 1 30 KKEFMO CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225245 561907963 /nfs/dbraw/zinc/90/79/63/561907963.db2.gz MHOBLDMCIRQQBQ-BLPIRJDKSA-N 1 1 581.713 5.884 1 30 KKEFMO COc1ccc([C@](C#N)(CCC(=O)OCCC[N@@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638042 561941951 /nfs/dbraw/zinc/94/19/51/561941951.db2.gz OCWASZFSWWCNNN-RWYGWLOXSA-N 1 1 681.874 7.252 1 30 KKEFMO COc1ccc([C@](C#N)(CCC(=O)OCCCN(C)CC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638042 561941952 /nfs/dbraw/zinc/94/19/52/561941952.db2.gz OCWASZFSWWCNNN-RWYGWLOXSA-N 1 1 681.874 7.252 1 30 KKEFMO COc1ccc([C@](C#N)(CCC(=O)OCCCN(C)CC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638042 561941953 /nfs/dbraw/zinc/94/19/53/561941953.db2.gz OCWASZFSWWCNNN-RWYGWLOXSA-N 1 1 681.874 7.252 1 30 KKEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)CC1)c1ccc(F)cc1F ZINC000028712542 561953042 /nfs/dbraw/zinc/95/30/42/561953042.db2.gz RWBXRJFYKDEKNP-DMFIQNIRSA-N 1 1 571.459 5.324 1 30 KKEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)CC1)c1ccc(F)cc1F ZINC000028712539 561953066 /nfs/dbraw/zinc/95/30/66/561953066.db2.gz YCSUJXOLAKOFER-MWKDUONYSA-N 1 1 571.459 5.324 1 30 KKEFMO C[N@H+](CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000029328732 562013654 /nfs/dbraw/zinc/01/36/54/562013654.db2.gz NDGBGLDFBGLFHX-UHFFFAOYSA-N 1 1 545.839 7.302 1 30 KKEFMO COc1ccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029336308 562014447 /nfs/dbraw/zinc/01/44/47/562014447.db2.gz ZSQFSTDZUWZQEM-IZLXSDGUSA-N 1 1 543.737 5.194 1 30 KKEFMO 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 562055322 /nfs/dbraw/zinc/05/53/22/562055322.db2.gz DQBXATGXVPKBRP-BGVKPSKSSA-N 1 1 589.596 5.962 1 30 KKEFMO 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 562055474 /nfs/dbraw/zinc/05/54/74/562055474.db2.gz UOBQZHSGRBSFHI-NFXZAXJRSA-N 1 1 560.554 6.808 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146288 562065206 /nfs/dbraw/zinc/06/52/06/562065206.db2.gz MSDMSQHOLOYMKR-QMRLHJCVSA-N 1 1 600.767 6.685 3 30 KKEFMO CC[NH+](CC)CCN1CCC2(C[C@@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157830 562069612 /nfs/dbraw/zinc/06/96/12/562069612.db2.gz HTKIJSNZEHJCRA-XIFFEERXSA-N 1 1 589.681 7.373 1 30 KKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](Cc2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000042807426 562090217 /nfs/dbraw/zinc/09/02/17/562090217.db2.gz CBYWKTFJGOXKTB-WUFINQPMSA-N 1 1 503.797 6.816 1 30 KKEFMO 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 560051260 /nfs/dbraw/zinc/05/12/60/560051260.db2.gz YCJAREPSSLDGKD-MZXZLWEYSA-N 1 1 513.810 7.507 1 30 biogenic,in-vitro KKEFMO CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[nH]2)c2cc[nH+]c(N)c2)c1 ZINC000085632041 560067607 /nfs/dbraw/zinc/06/76/07/560067607.db2.gz ICPHZHBISDLWPC-QOEIGGFQSA-N 1 1 552.736 5.045 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630579 560068234 /nfs/dbraw/zinc/06/82/34/560068234.db2.gz BVPJOAKAXCLKMD-YFDWJFFGSA-N 1 1 571.762 6.102 1 30 biogenic,in-vitro KKEFMO CCCCCCCCOc1ccc(CCC[NH+]2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000044352350 562655080 /nfs/dbraw/zinc/65/50/80/562655080.db2.gz BIGPTRVXAMHTAF-UHFFFAOYSA-N 1 1 553.835 8.564 1 30 KKEFMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccc(Cl)cc1)[C@]21CN(C)C/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044418055 562657248 /nfs/dbraw/zinc/65/72/48/562657248.db2.gz OLHDUJIEUCBXIR-LBOJAEDFSA-N 1 1 546.498 5.479 1 30 KKEFMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccc(Cl)cc1)[C@]21CN(C)C/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044418055 562657249 /nfs/dbraw/zinc/65/72/49/562657249.db2.gz OLHDUJIEUCBXIR-LBOJAEDFSA-N 1 1 546.498 5.479 1 30 KKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3cc(Br)cs3)CC1)CC2 ZINC000045230557 562659660 /nfs/dbraw/zinc/65/96/60/562659660.db2.gz AJBXTDHNHKHGIL-BQYQJAHWSA-N 1 1 512.517 5.561 1 30 KKEFMO N#Cc1ccc(NC(=O)N2CCC[N@H+](CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000045324388 562661202 /nfs/dbraw/zinc/66/12/02/562661202.db2.gz FDAXTMUGNRYWDH-XYOKQWHBSA-N 1 1 528.484 5.405 1 30 KKEFMO CC[NH+](CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045355547 562661828 /nfs/dbraw/zinc/66/18/28/562661828.db2.gz JVWBHMCLFOYJGN-IWBSIUBASA-N 1 1 538.776 7.812 1 30 KKEFMO CC[NH+](CC)CCCCCOc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O ZINC000045365514 562662055 /nfs/dbraw/zinc/66/20/55/562662055.db2.gz AQOBTKMEQOANSS-FEZSWGLMSA-N 1 1 524.749 7.422 1 30 KKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000045366559 562662094 /nfs/dbraw/zinc/66/20/94/562662094.db2.gz UBOHLJNXZUNBPT-QQNWGBJXSA-N 1 1 512.071 6.303 1 30 KKEFMO CS(=O)(=O)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049605167 562665438 /nfs/dbraw/zinc/66/54/38/562665438.db2.gz MNIAYIUILXIONO-DZTJYMNTSA-N 1 1 701.760 9.611 1 30 KKEFMO O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3cccc(O)c3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049669641 562668127 /nfs/dbraw/zinc/66/81/27/562668127.db2.gz QZIQXUJICKOVSY-UHFFFAOYSA-N 1 1 695.216 7.761 1 30 KKEFMO COC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049708823 562671064 /nfs/dbraw/zinc/67/10/64/562671064.db2.gz BVJKYTVCUUCQGU-UHFFFAOYSA-N 1 1 553.490 5.104 1 30 KKEFMO 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 562674707 /nfs/dbraw/zinc/67/47/07/562674707.db2.gz ASXZZPJDUJGTRI-HULRFVPGSA-N 1 1 711.575 7.386 1 30 KKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000049766544 562677059 /nfs/dbraw/zinc/67/70/59/562677059.db2.gz DTKVYEXIAYAWAE-PRMIEGHPSA-N 1 1 527.686 6.802 1 30 KKEFMO O=C(Nc1cccc(-c2ccnc3c(C#CCCC[NH+]4CCOCC4)cnn32)c1)c1cccc(C(F)(F)F)c1 ZINC000049774879 562678815 /nfs/dbraw/zinc/67/88/15/562678815.db2.gz SOWMPGHFKGHWIR-UHFFFAOYSA-N 1 1 533.554 5.131 1 30 KKEFMO O=C(SC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=[NH+]CCc3cn(C(=O)c4ccccc4)c(c32)C1=O)c1ccccc1 ZINC000049807602 562686423 /nfs/dbraw/zinc/68/64/23/562686423.db2.gz BRARMIFORKTNOB-JGCGQSQUSA-N 1 1 622.500 5.395 1 30 KKEFMO CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000049872178 562689856 /nfs/dbraw/zinc/68/98/56/562689856.db2.gz DOYRSNGXUKTQCJ-DZUOILHNSA-N 1 1 501.752 7.291 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccc(OCC(F)(F)F)cc2s1 ZINC000049889508 562692183 /nfs/dbraw/zinc/69/21/83/562692183.db2.gz ZNXQFQLJQYSVNJ-UHFFFAOYSA-N 1 1 586.640 5.426 1 30 KKEFMO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)s4)cc3)CC2)nc1 ZINC000049917787 562693877 /nfs/dbraw/zinc/69/38/77/562693877.db2.gz VOBRTDLFNKJHSR-UHFFFAOYSA-N 1 1 544.606 6.566 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058591164 562700409 /nfs/dbraw/zinc/70/04/09/562700409.db2.gz DYJOGFWIUSUXOK-RUZDIDTESA-N 1 1 536.454 5.386 1 30 KKEFMO 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 562705120 /nfs/dbraw/zinc/70/51/20/562705120.db2.gz IWMISBWZEWNDJQ-SNUWEPMUSA-N 1 1 513.057 5.398 1 30 KKEFMO 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)[C@@H](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064539157 562707475 /nfs/dbraw/zinc/70/74/75/562707475.db2.gz JBOQVILCSXWFTD-WFDDHEJUSA-N 1 1 583.854 7.178 1 30 KKEFMO 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)C[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064539198 562707508 /nfs/dbraw/zinc/70/75/08/562707508.db2.gz UAEJYKQEILDUPD-AWTOMRQRSA-N 1 1 555.800 6.401 1 30 KKEFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)C34C[C@H]5C[C@@H](C3)CC(C(F)(F)[C@H](F)C(F)(F)F)(C5)C4)CC2)nc1 ZINC000064549495 562708039 /nfs/dbraw/zinc/70/80/39/562708039.db2.gz KLRNAVFHYDLHNI-QXPPZTQFSA-N 1 1 549.575 5.933 1 30 KKEFMO 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 562709886 /nfs/dbraw/zinc/70/98/86/562709886.db2.gz ZUGYVWUZHPCOAF-BGYRXZFFSA-N 1 1 566.430 7.952 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3ccccc32)C1 ZINC000072104842 562720680 /nfs/dbraw/zinc/72/06/80/562720680.db2.gz ZEZQTFJBXFWHLJ-UHFFFAOYSA-N 1 1 623.885 6.062 1 30 KKEFMO 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 562726988 /nfs/dbraw/zinc/72/69/88/562726988.db2.gz XFAABCIEOFWLDB-PQAOBFSESA-N 1 1 688.825 6.800 1 30 KKEFMO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072174981 562731264 /nfs/dbraw/zinc/73/12/64/562731264.db2.gz VHGDTTRDOCESLV-GDLZYMKVSA-N 1 1 608.656 5.584 1 30 KKEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCC[NH+]4CCOCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164890 562741274 /nfs/dbraw/zinc/74/12/74/562741274.db2.gz AYUSZACPKHUHRU-ZFPBZOFBSA-N 1 1 636.830 5.286 1 30 KKEFMO CCCC[NH+](CCCC)CN1c2ccc(Cl)cc2/C(=N/c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)C1=O ZINC000084466281 562743146 /nfs/dbraw/zinc/74/31/46/562743146.db2.gz GQVHCPYUZTZNGW-LSWMGQQCSA-N 1 1 595.144 5.656 1 30 KKEFMO C=CC[NH2+][C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1 ZINC000084653244 562746770 /nfs/dbraw/zinc/74/67/70/562746770.db2.gz CILAZGTYPHWCQA-JZLGGWOASA-N 1 1 583.665 6.478 1 30 KKEFMO O=C1CN2CCc3c[nH+]cn3Cc3ccc(C#CCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2 ZINC000089702062 562753592 /nfs/dbraw/zinc/75/35/92/562753592.db2.gz HZUKRNKCJCVHQD-UHFFFAOYSA-N 1 1 544.577 5.776 1 30 KKEFMO CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCC[N@H+]1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272728 562794153 /nfs/dbraw/zinc/79/41/53/562794153.db2.gz GJLIWDJHNGDTIE-ZETUBIQBSA-N 1 1 538.691 6.468 1 30 KKEFMO 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 562796089 /nfs/dbraw/zinc/79/60/89/562796089.db2.gz XWNBGDJPEXZSQM-RWCYZESJSA-N 1 1 628.633 6.797 1 30 KKEFMO C[NH+]1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3ccc4ccccc4c3)c2-c2ccccc2)CC1 ZINC000096921210 562801325 /nfs/dbraw/zinc/80/13/25/562801325.db2.gz CBEGYBORERRKGQ-DFKUXCBWSA-N 1 1 508.647 5.280 1 30 KKEFMO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@@H+](C)C[C@@H](c2cccs2)[C@@]32CCC/C(=C\c3cccs3)C2=O)CC1 ZINC000096934232 562803768 /nfs/dbraw/zinc/80/37/68/562803768.db2.gz TTYXSPHJZDKSGX-WUYLRVBJSA-N 1 1 572.800 5.109 1 30 KKEFMO 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 562809777 /nfs/dbraw/zinc/80/97/77/562809777.db2.gz BIPSHORDJPUBNF-BBNFOJLBSA-N 1 1 510.686 5.420 1 30 KKEFMO CCCCCCCC[C@]1(CCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973726 562812400 /nfs/dbraw/zinc/81/24/00/562812400.db2.gz FNPRWSQBCJYINU-GDLZYMKVSA-N 1 1 562.773 7.865 1 30 KKEFMO 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 562813341 /nfs/dbraw/zinc/81/33/41/562813341.db2.gz TUDPGFIDCKVNGY-PVCJUVKBSA-N 1 1 639.742 5.044 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102972435 562813764 /nfs/dbraw/zinc/81/37/64/562813764.db2.gz LTHWFMQTAXKQOD-OZWLPNQJSA-N 1 1 546.498 7.348 1 30 KKEFMO N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000103208692 562816575 /nfs/dbraw/zinc/81/65/75/562816575.db2.gz WFNRNDYOHBCFSZ-UHFFFAOYSA-N 1 1 583.578 5.563 1 30 KKEFMO CC(C)Oc1cc([C@@](Cc2ccccc2)([NH2+]C[C@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529686 562828356 /nfs/dbraw/zinc/82/83/56/562828356.db2.gz RZZQOPUUGKMRNW-AZGAKELHSA-N 1 1 595.502 6.988 1 30 KKEFMO 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 562848461 /nfs/dbraw/zinc/84/84/61/562848461.db2.gz URRSSYRSFVEQPP-XBZNQCHHSA-N 1 1 637.773 6.517 1 30 KKEFMO 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 562848699 /nfs/dbraw/zinc/84/86/99/562848699.db2.gz RBRDQAJOBKZMHD-VKEMJIJFSA-N 1 1 699.841 6.554 1 30 KKEFMO Clc1cccc(NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307707 562853913 /nfs/dbraw/zinc/85/39/13/562853913.db2.gz SJUBDPRJWNKMDW-UHFFFAOYSA-N 1 1 625.387 9.832 1 30 KKEFMO Clc1cccc(NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307706 562853943 /nfs/dbraw/zinc/85/39/43/562853943.db2.gz INLNNXHOXGZSJE-UHFFFAOYSA-N 1 1 611.360 9.442 1 30 KKEFMO Clc1ccc2c(NCCCN=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309934 562854526 /nfs/dbraw/zinc/85/45/26/562854526.db2.gz ZSONZSUPWQLGDG-UHFFFAOYSA-N 1 1 590.942 9.179 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169327845 562858183 /nfs/dbraw/zinc/85/81/83/562858183.db2.gz KEIDAWJRPFNTCH-PFIWKXKCSA-N 1 1 755.628 8.397 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC([N@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169327845 562858184 /nfs/dbraw/zinc/85/81/84/562858184.db2.gz KEIDAWJRPFNTCH-PFIWKXKCSA-N 1 1 755.628 8.397 1 30 KKEFMO CCCCCCCNC(=O)[C@@H](c1ccccc1)[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349177 562862462 /nfs/dbraw/zinc/86/24/62/562862462.db2.gz JYYQGKNQYDNROW-ANHUGMMASA-N 1 1 574.762 6.691 1 30 KKEFMO CCCCCCCNC(=O)[C@@H](c1ccccc1)[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000169349177 562862463 /nfs/dbraw/zinc/86/24/63/562862463.db2.gz JYYQGKNQYDNROW-ANHUGMMASA-N 1 1 574.762 6.691 1 30 KKEFMO 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 562864128 /nfs/dbraw/zinc/86/41/28/562864128.db2.gz FFKSKSAQGOOCPQ-DFABAFTESA-N 1 1 710.937 8.960 1 30 KKEFMO O=C1c2ccccc2[C@]2(O)N3C[C@]4(C(=O)/C(=C/c5ccc(Cl)cc5)C3)[C@@H](c3ccc(Cl)cc3)[C@@H]3CCC[N@@H+]3[C@@]124 ZINC000195144153 562871528 /nfs/dbraw/zinc/87/15/28/562871528.db2.gz SLZKVAZVKRVJOQ-OKAVDVMGSA-N 1 1 557.477 5.304 1 30 KKEFMO O=C1c2ccccc2[C@]2(O)N3C[C@]4(C(=O)/C(=C/c5ccc(Cl)cc5)C3)[C@@H](c3ccc(Cl)cc3)[C@@H]3CCC[N@H+]3[C@@]124 ZINC000195144153 562871529 /nfs/dbraw/zinc/87/15/29/562871529.db2.gz SLZKVAZVKRVJOQ-OKAVDVMGSA-N 1 1 557.477 5.304 1 30 KKEFMO COc1cc(C(=O)O[C@@H](C)OC(=O)NC[C@H](O)CO)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967507 562874654 /nfs/dbraw/zinc/87/46/54/562874654.db2.gz CJAGLCLDEDPZNP-KHDXVUAVSA-N 1 1 777.649 5.823 1 30 KKEFMO COc1cc(C(=O)O[C@@H](C)OC(=O)NC2CCOCC2)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204986894 562874700 /nfs/dbraw/zinc/87/47/00/562874700.db2.gz QCJRSRWTRISYKN-ZPGUJHKHSA-N 1 1 787.688 7.649 1 30 KKEFMO 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 562875269 /nfs/dbraw/zinc/87/52/69/562875269.db2.gz VFLDWUJYKZSUIQ-REECSACCSA-N 1 1 635.801 5.400 1 30 KKEFMO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21 ZINC000209017479 562876843 /nfs/dbraw/zinc/87/68/43/562876843.db2.gz CXSJHIJBMDWYPB-SSQYTKQRSA-N 1 1 562.592 5.651 1 30 KKEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21 ZINC000209017479 562876844 /nfs/dbraw/zinc/87/68/44/562876844.db2.gz CXSJHIJBMDWYPB-SSQYTKQRSA-N 1 1 562.592 5.651 1 30 KKEFMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OCC(=O)OCCC[NH+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826594 562883950 /nfs/dbraw/zinc/88/39/50/562883950.db2.gz NUDXKXVBWYDILJ-FKAGPILVSA-N 1 1 731.887 5.735 1 30 KKEFMO C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OCC(=O)OCCC[N@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826594 562883951 /nfs/dbraw/zinc/88/39/51/562883951.db2.gz NUDXKXVBWYDILJ-FKAGPILVSA-N 1 1 731.887 5.735 1 30 KKEFMO C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OCC(=O)OCCC[N@@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826594 562883952 /nfs/dbraw/zinc/88/39/52/562883952.db2.gz NUDXKXVBWYDILJ-FKAGPILVSA-N 1 1 731.887 5.735 1 30 KKEFMO 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)cc1O ZINC000299867236 562894842 /nfs/dbraw/zinc/89/48/42/562894842.db2.gz PZHUIZGODTYVCU-BPWQWNPRSA-N 1 1 602.135 5.149 1 30 KKEFMO 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)cc1O ZINC000299867236 562894843 /nfs/dbraw/zinc/89/48/43/562894843.db2.gz PZHUIZGODTYVCU-BPWQWNPRSA-N 1 1 602.135 5.149 1 30 KKEFMO 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 562898787 /nfs/dbraw/zinc/89/87/87/562898787.db2.gz FLWMTJJNSTUSDK-AXDXNZEQSA-N 1 1 640.953 7.724 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473249913 562905138 /nfs/dbraw/zinc/90/51/38/562905138.db2.gz YZNLRUIIKCLAJC-OJZPPULMSA-N 1 1 722.920 10.566 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(C=C2Cc3ccc(OCCCCC[NH+]4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3C2=O)cc1 ZINC000473249679 562905152 /nfs/dbraw/zinc/90/51/52/562905152.db2.gz YAXDIFQKOLGQGI-MDAYZVFASA-N 1 1 654.855 8.083 1 30 KKEFMO COc1cc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)ccc1OCCC[NH+]1CCOCC1 ZINC000653755963 562910969 /nfs/dbraw/zinc/91/09/69/562910969.db2.gz LQTYCIRBMRVIJN-MBIFUTBRSA-N 1 1 501.545 5.645 1 30 KKEFMO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21 ZINC000653846499 562915227 /nfs/dbraw/zinc/91/52/27/562915227.db2.gz CXSJHIJBMDWYPB-LSCRHLIXSA-N 1 1 562.592 5.651 1 30 KKEFMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21 ZINC000653846499 562915228 /nfs/dbraw/zinc/91/52/28/562915228.db2.gz CXSJHIJBMDWYPB-LSCRHLIXSA-N 1 1 562.592 5.651 1 30 KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4ccc(C(N)[NH3+])cc4[C@@H](CO)C[C@@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629719 565162197 /nfs/dbraw/zinc/16/21/97/565162197.db2.gz QAQMNSMMYFIRDH-YSOHECIKSA-N 1 1 678.850 6.498 1 30 biogenic,in-vitro KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499379 574413099 /nfs/dbraw/zinc/41/30/99/574413099.db2.gz YTPWZBXRZAQHQB-ODFVUGIDSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO NC([NH3+])c1ccc2c(c1)C#CCc1[nH]ccc1C(=O)C[C@H]2c1cc(CCOc2cc(CCC(=O)C=CCCCCC[C@H](O)CO)ccc2O)ccc1O ZINC000085629645 291990214 /nfs/dbraw/zinc/99/02/14/291990214.db2.gz ORMFEDDUDPBKRJ-MUMDVJBNSA-N 1 1 718.871 5.423 1 30 biogenic,in-vitro KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](Cc3ccoc3)CC2)c1 ZINC000003987159 561692879 /nfs/dbraw/zinc/69/28/79/561692879.db2.gz XOTSHFHJEWOEMY-UUWRZZSWSA-N 1 1 599.562 7.575 1 30 KKEFMO 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 561705169 /nfs/dbraw/zinc/70/51/69/561705169.db2.gz GODGZZGKTZQSAL-OTHLNNIRSA-N 1 1 585.829 8.324 1 30 in-man KKEFMO C[N@H+](CC#CCCC1([C@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821739 561732782 /nfs/dbraw/zinc/73/27/82/561732782.db2.gz IWRCLIMALJIXBT-HKBQPEDESA-N 1 1 507.809 6.979 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CCC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824996 561732835 /nfs/dbraw/zinc/73/28/35/561732835.db2.gz RTXXEQYCOOCZNZ-SANMLTNESA-N 1 1 518.604 6.167 1 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)C[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000014096344 561736541 /nfs/dbraw/zinc/73/65/41/561736541.db2.gz IYHKQABMQSZQIQ-SMSORMJASA-N 1 1 548.678 6.161 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](CCCCCO)CC2)c1 ZINC000014191784 561737575 /nfs/dbraw/zinc/73/75/75/561737575.db2.gz PAKQKODTRSUOFG-UUWRZZSWSA-N 1 1 605.610 6.945 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000014286580 561739255 /nfs/dbraw/zinc/73/92/55/561739255.db2.gz HLOQUFKUYZBZLI-XIFFEERXSA-N 1 1 560.760 7.159 1 30 investigational KKEFMO COc1cc(Nc2c3cc(-c4ccc(C[NH+]5CCOCC5)cc4)sc3ncc2C#N)c(Cl)cc1Cl ZINC000014945426 561742977 /nfs/dbraw/zinc/74/29/77/561742977.db2.gz ZDDPIISAZJPUGF-UHFFFAOYSA-N 1 1 525.461 6.726 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4cscc4C[NH+]4CCOCC4)ccc32)c(Cl)cc1Cl ZINC000014945318 561742998 /nfs/dbraw/zinc/74/29/98/561742998.db2.gz SIVTVGGSRVEJCD-UHFFFAOYSA-N 1 1 525.461 6.726 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000014947438 561744760 /nfs/dbraw/zinc/74/47/60/561744760.db2.gz YMUNYIHDWCEAKU-UHFFFAOYSA-N 1 1 531.653 6.301 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1 ZINC000014947444 561744827 /nfs/dbraw/zinc/74/48/27/561744827.db2.gz OSYZGMFZNVGFEI-UHFFFAOYSA-N 1 1 556.703 7.420 1 30 KKEFMO CN1CC[NH+](CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)NC(C)(C)C)nc3n2)CC1 ZINC000023357800 561761765 /nfs/dbraw/zinc/76/17/65/561761765.db2.gz CTVVRRLXHQIPMG-UHFFFAOYSA-N 1 1 561.587 5.353 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(CCN5CC[NH+](C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357843 561761787 /nfs/dbraw/zinc/76/17/87/561761787.db2.gz REVUKULBOQJYPK-UHFFFAOYSA-N 1 1 552.531 6.684 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@@H]([NH+](C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388057 561784945 /nfs/dbraw/zinc/78/49/45/561784945.db2.gz ZCXLYGVZLHNYBD-AGPGCDGQSA-N 1 1 740.617 6.504 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCCC1)C[C@@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027084046 561835828 /nfs/dbraw/zinc/83/58/28/561835828.db2.gz OCQZUCBHPALQLQ-AXQQZXIPSA-N 1 1 532.006 6.306 1 30 KKEFMO CCCC[NH2+][C@H](CC)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083883 561835834 /nfs/dbraw/zinc/83/58/34/561835834.db2.gz GGZVITLYEKFQHE-FWAWHQTPSA-N 1 1 518.916 7.176 1 30 KKEFMO CCCC[NH2+][C@H](CC)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083893 561835868 /nfs/dbraw/zinc/83/58/68/561835868.db2.gz GGZVITLYEKFQHE-HBGMIUPDSA-N 1 1 518.916 7.176 1 30 KKEFMO CN1CCN(CCC/[NH+]=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)CC1 ZINC000027085587 561836185 /nfs/dbraw/zinc/83/61/85/561836185.db2.gz VTIRVLPRRQASCS-NTMICLKYSA-N 1 1 547.914 5.356 1 30 KKEFMO CC[NH+](CC)CC(C)(C)C/N=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099914 561838525 /nfs/dbraw/zinc/83/85/25/561838525.db2.gz DMWNGIZJHIXVCB-AXQQZXIPSA-N 1 1 570.130 5.805 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110003 561841436 /nfs/dbraw/zinc/84/14/36/561841436.db2.gz MEGVWTLKRYCWEG-POURPWNDSA-N 1 1 619.784 6.610 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)C[NH+](CC)CC)nc1c2Br ZINC000027181104 561841750 /nfs/dbraw/zinc/84/17/50/561841750.db2.gz UKKUUBZCPIEACO-UHFFFAOYSA-N 1 1 561.959 6.182 1 30 KKEFMO CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027320874 561852556 /nfs/dbraw/zinc/85/25/56/561852556.db2.gz HQBZBPOFKJOFHW-UHFFFAOYSA-N 1 1 653.730 6.247 1 30 KKEFMO COc1ccc(-c2c(C#N)c3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC(C)C)cn3Cc2ccccc2F)cc1 ZINC000027321978 561852753 /nfs/dbraw/zinc/85/27/53/561852753.db2.gz MAZZXZLCOHJYLY-UHFFFAOYSA-N 1 1 607.686 5.470 1 30 KKEFMO 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 561866898 /nfs/dbraw/zinc/86/68/98/561866898.db2.gz SDIARYHLHLQDHS-IJBIQLPJSA-N 1 1 698.576 8.035 1 30 KKEFMO 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 561866914 /nfs/dbraw/zinc/86/69/14/561866914.db2.gz SDIARYHLHLQDHS-UAYKIUSHSA-N 1 1 698.576 8.035 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(CN2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550032 561867756 /nfs/dbraw/zinc/86/77/56/561867756.db2.gz WCYNXQRFYZBERD-SZNSTGBYSA-N 1 1 684.549 7.768 1 30 KKEFMO 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 561868474 /nfs/dbraw/zinc/86/84/74/561868474.db2.gz ASXZZPJDUJGTRI-UVFWRSLZSA-N 1 1 711.575 7.386 1 30 KKEFMO 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 561868796 /nfs/dbraw/zinc/86/87/96/561868796.db2.gz HLLXSXCPLYJSSX-VGMGDSLCSA-N 1 1 670.522 7.255 1 30 KKEFMO 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 561904983 /nfs/dbraw/zinc/90/49/83/561904983.db2.gz BCVLPPYKGAHAMX-RRSRKQOQSA-N 1 1 644.172 6.039 1 30 KKEFMO 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 561934475 /nfs/dbraw/zinc/93/44/75/561934475.db2.gz MIZWJDQIHFJVAY-MMTVBGGISA-N 1 1 565.501 5.517 1 30 KKEFMO C[NH+]1CCN(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 561940402 /nfs/dbraw/zinc/94/04/02/561940402.db2.gz RNOFCYDKMWTQIE-ONDZYYNLSA-N 1 1 557.636 5.698 1 30 KKEFMO 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 561945847 /nfs/dbraw/zinc/94/58/47/561945847.db2.gz WINUHWGZINJIJQ-IQCXILKMSA-N 1 1 542.511 5.450 1 30 KKEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712551 561953168 /nfs/dbraw/zinc/95/31/68/561953168.db2.gz WEXREUANGPXCPE-FQOUXIKBSA-N 1 1 608.693 5.596 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc3ccccc3s2)c1 ZINC000028764474 561959176 /nfs/dbraw/zinc/95/91/76/561959176.db2.gz VZNDXNZUSHSFFI-YRNVUSSQSA-N 1 1 524.752 6.028 1 30 KKEFMO N#CCC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949807 561980912 /nfs/dbraw/zinc/98/09/12/561980912.db2.gz HWPJSWOYUFQNLK-WDYNHAJCSA-N 1 1 547.143 5.185 1 30 KKEFMO C/C(CC(=O)c1ccc(Cl)c(Cl)c1)=N\NC(=S)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028962155 561984395 /nfs/dbraw/zinc/98/43/95/561984395.db2.gz UNOGBRNREWLZOM-AMVVHIIESA-N 1 1 522.889 6.110 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Oc2ccncc2)cc1 ZINC000029209922 562005624 /nfs/dbraw/zinc/00/56/24/562005624.db2.gz XZMYIAWIOOTSNV-UHFFFAOYSA-N 1 1 511.582 5.147 1 30 KKEFMO 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 562055508 /nfs/dbraw/zinc/05/55/08/562055508.db2.gz IEYQHTJOUJKMRE-CYCSKUDLSA-N 1 1 546.527 6.466 1 30 KKEFMO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCCC[NH+]2CCOCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000036351510 562058521 /nfs/dbraw/zinc/05/85/21/562058521.db2.gz DJCLUEPPIAINHK-OROMBRFGSA-N 1 1 544.593 5.783 1 30 KKEFMO CC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CC[N@H+]2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351731 562059174 /nfs/dbraw/zinc/05/91/74/562059174.db2.gz QJLGVGZUORHJII-UHFFFAOYSA-N 1 1 547.486 5.866 1 30 KKEFMO CC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CC[N@@H+]2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351731 562059176 /nfs/dbraw/zinc/05/91/76/562059176.db2.gz QJLGVGZUORHJII-UHFFFAOYSA-N 1 1 547.486 5.866 1 30 KKEFMO CN1CC[NH+](CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351807 562059369 /nfs/dbraw/zinc/05/93/69/562059369.db2.gz XACSERVYMUAAIG-QFWOEDSFSA-N 1 1 537.539 5.696 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059440 /nfs/dbraw/zinc/05/94/40/562059440.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 1 1 554.113 7.115 1 30 KKEFMO 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 562065913 /nfs/dbraw/zinc/06/59/13/562065913.db2.gz BFJKGHQRGJNSAY-CATXTZAESA-N 1 1 523.677 5.817 1 30 KKEFMO CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000038149117 562065940 /nfs/dbraw/zinc/06/59/40/562065940.db2.gz PKJOFEZKVJVZRS-CBKMNDQMSA-N 1 1 594.753 5.540 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](CC3CC3)CC4)cc2)c1 ZINC000038157833 562069632 /nfs/dbraw/zinc/06/96/32/562069632.db2.gz LDNCQUAOPIRLNF-HKBQPEDESA-N 1 1 544.596 7.441 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157868 562069733 /nfs/dbraw/zinc/06/97/33/562069733.db2.gz OKZJGDJSXQYNID-YTTGMZPUSA-N 1 1 542.102 7.380 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157867 562069820 /nfs/dbraw/zinc/06/98/20/562069820.db2.gz IFIJZCFVDUUXOH-WJOKGBTCSA-N 1 1 528.075 6.847 1 30 KKEFMO C[N@H+]1C[C@H](c2cccc(F)c2)[C@]2(CCC/C(=C\c3cccc(F)c3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000040425437 562076559 /nfs/dbraw/zinc/07/65/59/562076559.db2.gz MJLACLKERGZVIC-BSLASGBDSA-N 1 1 519.591 7.062 1 30 KKEFMO CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(OCC[C@H](c2cc[nH+]c(N)c2)C2(c3ccc[nH]3)CCCCC2)c1 ZINC000085632068 560067640 /nfs/dbraw/zinc/06/76/40/560067640.db2.gz ZABGIGSOHKSEAY-OJDZSJEKSA-N 1 1 590.829 7.343 1 30 biogenic,in-vitro KKEFMO 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 562651937 /nfs/dbraw/zinc/65/19/37/562651937.db2.gz YYQMXYFPXXHSAR-OIFPXGRLSA-N 1 1 592.599 7.705 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(CC)CC4)c(OC)cc32)cc1Cl ZINC000044281478 562653155 /nfs/dbraw/zinc/65/31/55/562653155.db2.gz JHXINQXFXGCUKE-UHFFFAOYSA-N 1 1 634.250 6.903 1 30 KKEFMO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3)CC2)nc1 ZINC000049605267 562665623 /nfs/dbraw/zinc/66/56/23/562665623.db2.gz BAADBJYUCXFWTI-UHFFFAOYSA-N 1 1 538.577 6.505 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000049614016 562666541 /nfs/dbraw/zinc/66/65/41/562666541.db2.gz JBRADNIHEDHWFN-XLIBHFEYSA-N 1 1 574.549 7.359 1 30 KKEFMO CCCCCCCNC(=O)NC[C@@H]1CCC[N@@H+](CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000049625780 562666899 /nfs/dbraw/zinc/66/68/99/562666899.db2.gz VSYMJOCKAVGWBH-RQOTYCFOSA-N 1 1 539.592 6.275 1 30 KKEFMO C=C(C)Cn1cc(C2CCN(CC[NH+]3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)c2ccccc21 ZINC000049626412 562667162 /nfs/dbraw/zinc/66/71/62/562667162.db2.gz YIQILAIZPMYPBM-UHFFFAOYSA-N 1 1 599.823 7.077 1 30 KKEFMO CS(=O)(=O)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000049723157 562673013 /nfs/dbraw/zinc/67/30/13/562673013.db2.gz REEHVCPDJGTBRM-WOQJSSNBSA-N 1 1 657.880 8.176 1 30 KKEFMO Cc1cc(F)ccc1[C@H]1C[C@H]([NH+]2CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049757441 562676007 /nfs/dbraw/zinc/67/60/07/562676007.db2.gz PZPHWZJDFMNDFQ-XYURVEJXSA-N 1 1 575.569 6.822 1 30 KKEFMO Cc1ccccc1/C=C1\C[N@@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049767059 562677339 /nfs/dbraw/zinc/67/73/39/562677339.db2.gz HMNLBOZLADVFBG-OBJZYAEXSA-N 1 1 535.713 5.208 1 30 KKEFMO Cc1ccccc1/C=C1\C[N@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049767059 562677340 /nfs/dbraw/zinc/67/73/40/562677340.db2.gz HMNLBOZLADVFBG-OBJZYAEXSA-N 1 1 535.713 5.208 1 30 KKEFMO Cc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049767324 562677518 /nfs/dbraw/zinc/67/75/18/562677518.db2.gz DTXQFOKIGYAQMX-PZQJKVIBSA-N 1 1 535.713 5.208 1 30 KKEFMO Cc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049767324 562677519 /nfs/dbraw/zinc/67/75/19/562677519.db2.gz DTXQFOKIGYAQMX-PZQJKVIBSA-N 1 1 535.713 5.208 1 30 KKEFMO 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 562682349 /nfs/dbraw/zinc/68/23/49/562682349.db2.gz LRJYGHMKTIYPPQ-DKXJNTTGSA-N 1 1 624.641 8.065 1 30 KKEFMO 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 562693310 /nfs/dbraw/zinc/69/33/10/562693310.db2.gz DIISULLEIDDLEJ-AIAROPHDSA-N 1 1 740.613 8.463 1 30 KKEFMO CCOC(=O)[C@@H]1CCCN(C2CC[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 ZINC000049902349 562693313 /nfs/dbraw/zinc/69/33/13/562693313.db2.gz DIISULLEIDDLEJ-AIAROPHDSA-N 1 1 740.613 8.463 1 30 KKEFMO [NH3+]CCCN(Cc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1)Cc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000049916475 562693494 /nfs/dbraw/zinc/69/34/94/562693494.db2.gz CCBWIYOHDPRNSN-UHFFFAOYSA-N 1 1 646.525 7.587 1 30 KKEFMO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCC[N@@H+](CCc3ccccc3)CC2)cc1 ZINC000053293958 562697231 /nfs/dbraw/zinc/69/72/31/562697231.db2.gz UOPQEEUABAIIAF-MEIHLTSWSA-N 1 1 517.117 6.151 1 30 KKEFMO CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CC[NH+](C)CC4)CC[C@]3(C)CC[C@]12C ZINC000053312974 562697631 /nfs/dbraw/zinc/69/76/31/562697631.db2.gz UZEJIMRGSSLBIV-SAQIBKBSSA-N 1 1 532.769 6.387 1 30 KKEFMO 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 562698653 /nfs/dbraw/zinc/69/86/53/562698653.db2.gz PNWAPPMSOGHJLK-JPYHZWLXSA-N 1 1 570.124 6.880 1 30 KKEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+]2C=CC=CC=C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064417102 562705118 /nfs/dbraw/zinc/70/51/18/562705118.db2.gz CIPGIKCGDMZJEF-ZLZBJJAKSA-N 1 1 503.021 6.594 1 30 KKEFMO 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 562705844 /nfs/dbraw/zinc/70/58/44/562705844.db2.gz PSLHRUILNLJKQN-SNUWEPMUSA-N 1 1 515.048 6.375 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000064490898 562705980 /nfs/dbraw/zinc/70/59/80/562705980.db2.gz QRCWAKBEVHNIEM-ZCGWPHLNSA-N 1 1 535.613 7.661 1 30 aggregator KKEFMO 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 562706174 /nfs/dbraw/zinc/70/61/74/562706174.db2.gz NVOIKGFSSQURNJ-QTIPCHSNSA-N 1 1 527.084 5.786 1 30 KKEFMO 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 562706604 /nfs/dbraw/zinc/70/66/04/562706604.db2.gz JJEFBEPQSVNUQO-FTJBHMTQSA-N 1 1 566.561 7.268 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNC(=O)c2cccs2)C1 ZINC000064622105 562708887 /nfs/dbraw/zinc/70/88/87/562708887.db2.gz RYECAVBLJLROOW-VZNHHXIYSA-N 1 1 536.569 7.117 1 30 KKEFMO N#Cc1ccc(-c2ccc(NC(=O)[C@H]([NH2+]CCN3CCCCC3)c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)cc2)cc1 ZINC000066101591 562711362 /nfs/dbraw/zinc/71/13/62/562711362.db2.gz SUUYNIREQJBNCI-JHABJTISSA-N 1 1 598.751 6.215 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000072129325 562726442 /nfs/dbraw/zinc/72/64/42/562726442.db2.gz IKLNNURAIFQORE-SANMLTNESA-N 1 1 676.377 6.381 1 30 KKEFMO COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C[NH+]5CCOCC5)cc4)ccc3n2C)c1 ZINC000072139580 562728965 /nfs/dbraw/zinc/72/89/65/562728965.db2.gz CQLIZDLUCRLEQG-UHFFFAOYSA-N 1 1 548.708 6.823 3 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000072173098 562730744 /nfs/dbraw/zinc/73/07/44/562730744.db2.gz MLVPMWIOABZTQP-JGCGQSQUSA-N 1 1 517.677 5.429 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000072173098 562730745 /nfs/dbraw/zinc/73/07/45/562730745.db2.gz MLVPMWIOABZTQP-JGCGQSQUSA-N 1 1 517.677 5.429 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921806 562738838 /nfs/dbraw/zinc/73/88/38/562738838.db2.gz IDCBXBPZTIGYLV-SXOMAYOGSA-N 1 1 602.791 6.479 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921806 562738839 /nfs/dbraw/zinc/73/88/39/562738839.db2.gz IDCBXBPZTIGYLV-SXOMAYOGSA-N 1 1 602.791 6.479 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558058 562762332 /nfs/dbraw/zinc/76/23/32/562762332.db2.gz KEIDAWJRPFNTCH-AGPALHORSA-N 1 1 755.628 8.397 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558058 562762333 /nfs/dbraw/zinc/76/23/33/562762333.db2.gz KEIDAWJRPFNTCH-AGPALHORSA-N 1 1 755.628 8.397 1 30 KKEFMO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccn(CC(C)(C)O)n2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273113 562794425 /nfs/dbraw/zinc/79/44/25/562794425.db2.gz JQWUVUMPMKZGMR-SYRFEWCISA-N 1 1 604.529 6.199 1 30 KKEFMO 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 562796093 /nfs/dbraw/zinc/79/60/93/562796093.db2.gz XWNBGDJPEXZSQM-QSEFLHEVSA-N 1 1 628.633 6.797 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N@H+]1CCC[C@@H]1COC ZINC000096306995 562796376 /nfs/dbraw/zinc/79/63/76/562796376.db2.gz HJOLBCDSMBNJFV-SQFSSCTGSA-N 1 1 626.157 7.087 1 30 KKEFMO CCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926988 562802456 /nfs/dbraw/zinc/80/24/56/562802456.db2.gz UZBUAIXFYOARAA-ATUXXYJQSA-N 1 1 752.960 6.331 1 30 KKEFMO CCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926988 562802457 /nfs/dbraw/zinc/80/24/57/562802457.db2.gz UZBUAIXFYOARAA-ATUXXYJQSA-N 1 1 752.960 6.331 1 30 KKEFMO CN1CC[NH+](Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928298 562802844 /nfs/dbraw/zinc/80/28/44/562802844.db2.gz HYJUKBJZOYYOGM-UHFFFAOYSA-N 1 1 661.181 7.735 1 30 KKEFMO COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3OC(C)=O)C[C@@H](c3ccc(OC)cc3)[N@H+]2C)cc1 ZINC000096931406 562803241 /nfs/dbraw/zinc/80/32/41/562803241.db2.gz XMSCMGSFQFTUHZ-MKPDMIMOSA-N 1 1 502.567 5.350 1 30 KKEFMO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC2CCCC2)CC1 ZINC000101193551 562809902 /nfs/dbraw/zinc/80/99/02/562809902.db2.gz KJMDUSOKYYLMSD-ZSRZAKKGSA-N 1 1 580.846 7.449 1 30 KKEFMO CC1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102972947 562813762 /nfs/dbraw/zinc/81/37/62/562813762.db2.gz DROZHYZTNHLPLQ-DKRXSHJASA-N 1 1 504.417 6.322 1 30 KKEFMO COc1ccc(C(=O)C=CC2=CC(=CNCCCNc3cc[nH+]c4cc(Cl)ccc34)C(=O)C(C)=C2)cc1 ZINC000102973471 562813831 /nfs/dbraw/zinc/81/38/31/562813831.db2.gz OXLDQDKYBLGBLC-NYQPRURBSA-N 1 1 514.025 6.067 1 30 KKEFMO CC[NH+](CCCCCCNC1=C(Cl)C(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2OC)=C(Cl)C1=O)Cc1ccccc1OC ZINC000150541884 562844229 /nfs/dbraw/zinc/84/42/29/562844229.db2.gz OJNIVWNIMGRIAQ-UHFFFAOYSA-N 1 1 701.780 7.400 1 30 KKEFMO Clc1ccc(NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 ZINC000169307711 562853936 /nfs/dbraw/zinc/85/39/36/562853936.db2.gz ZQLNPJXPPULHBK-UHFFFAOYSA-N 1 1 639.414 10.222 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309601 562854377 /nfs/dbraw/zinc/85/43/77/562854377.db2.gz QWOFTNRIHMKLIO-UHFFFAOYSA-N 1 1 586.523 8.534 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309591 562854412 /nfs/dbraw/zinc/85/44/12/562854412.db2.gz BVPWXOZZPSAIJM-UHFFFAOYSA-N 1 1 538.051 7.490 1 30 KKEFMO C[C@@H](CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CC[NH+](C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1 ZINC000169684979 562865070 /nfs/dbraw/zinc/86/50/70/562865070.db2.gz NJRGPFBQQZIIIB-NVQXNPDNSA-N 1 1 684.694 5.162 1 30 KKEFMO COc1cc(C(=O)O[C@@H](C)OC(=O)NCC(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204969956 562874645 /nfs/dbraw/zinc/87/46/45/562874645.db2.gz SERBIEOQNLXPMC-ZTRVVORUSA-N 1 1 851.731 8.213 1 30 KKEFMO COc1cc(C(=O)O[C@H](C)OC(=O)NCC(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204969934 562874652 /nfs/dbraw/zinc/87/46/52/562874652.db2.gz SERBIEOQNLXPMC-CHUJLFAWSA-N 1 1 851.731 8.213 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@]2(C1)[C@H](c1ccccc1C)[C@H](c1ccccc1)[NH2+][C@@]21c2ccccc2NC1=O ZINC000221466982 562878966 /nfs/dbraw/zinc/87/89/66/562878966.db2.gz GZHWOWUNUOKQRR-OPRGNQQQSA-N 1 1 593.727 6.246 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1Cl)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221468139 562878977 /nfs/dbraw/zinc/87/89/77/562878977.db2.gz ANQOWMBQGIMWKJ-DECXEINHSA-N 1 1 703.453 8.243 1 30 KKEFMO 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 562879328 /nfs/dbraw/zinc/87/93/28/562879328.db2.gz UBBYPDVMTKUBSI-AVCGJXAMSA-N 1 1 502.585 5.346 1 30 KKEFMO 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 562890902 /nfs/dbraw/zinc/89/09/02/562890902.db2.gz QKIWZBIQRLRSGF-ZADMVLHMSA-N 1 1 620.581 6.096 1 30 KKEFMO COc1ccc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc1OCCC[NH+]1CCOCC1 ZINC000473169942 562903135 /nfs/dbraw/zinc/90/31/35/562903135.db2.gz OWDGDTWMXMADTH-FTVDQZEUSA-N 1 1 670.891 7.906 1 30 KKEFMO C#CCOCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000473170029 562903179 /nfs/dbraw/zinc/90/31/79/562903179.db2.gz PKUHMWWBDBCXEG-UHFFFAOYSA-N 1 1 534.664 5.334 1 30 KKEFMO C[N@@H+]1CCCN(S(=O)(=O)c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1 ZINC000474605992 562905356 /nfs/dbraw/zinc/90/53/56/562905356.db2.gz GWSZTNIGDHMCSJ-UHFFFAOYSA-N 1 1 656.183 6.637 1 30 KKEFMO C[N@H+]1CCCN(S(=O)(=O)c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1 ZINC000474605992 562905357 /nfs/dbraw/zinc/90/53/57/562905357.db2.gz GWSZTNIGDHMCSJ-UHFFFAOYSA-N 1 1 656.183 6.637 1 30 KKEFMO C[N@@H+]1CCCN(S(=O)(=O)c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)cc2)CC1 ZINC000474609676 562905616 /nfs/dbraw/zinc/90/56/16/562905616.db2.gz SJNOAIBLTZIHQP-UHFFFAOYSA-N 1 1 638.193 6.498 1 30 KKEFMO C[N@H+]1CCCN(S(=O)(=O)c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)cc2)CC1 ZINC000474609676 562905617 /nfs/dbraw/zinc/90/56/17/562905617.db2.gz SJNOAIBLTZIHQP-UHFFFAOYSA-N 1 1 638.193 6.498 1 30 KKEFMO Fc1cccc(COc2ccc([NH+]=C3NC=N[C@@H]4SC(c5cccc(N6CCOCC6)c5)C=C34)cc2Cl)c1 ZINC000474609731 562905637 /nfs/dbraw/zinc/90/56/37/562905637.db2.gz UCOUUTMSCCZBSO-FUFSCUOVSA-N 1 1 549.071 6.286 1 30 KKEFMO Fc1cccc(COc2ccc([NH+]=C3NC=N[C@H]4SC(c5cccc(N6CCOCC6)c5)C=C34)cc2Cl)c1 ZINC000474609732 562905641 /nfs/dbraw/zinc/90/56/41/562905641.db2.gz UCOUUTMSCCZBSO-GIGWZHCTSA-N 1 1 549.071 6.286 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1 ZINC000653822711 562914217 /nfs/dbraw/zinc/91/42/17/562914217.db2.gz XYGHSWJYJDPEQM-UHFFFAOYSA-N 1 1 545.724 7.518 1 30 KKEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccccc2Cl)nn1)c1ccnc2ccc(OC)cc21 ZINC000653869259 562916343 /nfs/dbraw/zinc/91/63/43/562916343.db2.gz OTMGKLSXPYQLJW-FELKJOBGSA-N 1 1 530.072 5.674 1 30 KKEFMO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCCC3)c2)[C@@H](O)CCCC1 ZINC000085631896 565165929 /nfs/dbraw/zinc/16/59/29/565165929.db2.gz LIMBFKMOJBJKDT-CSFQIAIUSA-N 1 1 656.888 6.563 1 30 biogenic,in-vitro KKEFMO CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000100771570 571814023 /nfs/dbraw/zinc/81/40/23/571814023.db2.gz KCFAADIKGBVBFW-UDTHMYKDSA-N 1 1 568.718 6.617 1 30 endogenous,in-man KKEFMO CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351609 571851092 /nfs/dbraw/zinc/85/10/92/571851092.db2.gz YDFMRHVTUVJMHS-DTQHDGLMSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO NC([NH3+])c1ccc([C@H](CC(=O)c2cc[nH]c2)c2cc(CCOc3cc(CCC(=O)C=CCCCCC[C@H](O)CO)ccc3O)ccc2O)cc1 ZINC000085629735 291990210 /nfs/dbraw/zinc/99/02/10/291990210.db2.gz OHZTYEDLJMLFPJ-BLIAAALNSA-N 1 1 682.838 5.516 1 30 biogenic,in-vitro KKEFMO C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21 ZINC000008035643 561704630 /nfs/dbraw/zinc/70/46/30/561704630.db2.gz BTFDXXQOGDQFDC-MRRFWGAOSA-N 1 1 635.805 6.687 1 30 KKEFMO C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000008035642 561704662 /nfs/dbraw/zinc/70/46/62/561704662.db2.gz HUTQEBDEWRDATM-QSIGRPEZSA-N 1 1 649.832 7.077 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CC[C@@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825007 561732899 /nfs/dbraw/zinc/73/28/99/561732899.db2.gz SFFVDAYHOJUHQB-QHCPKHFHSA-N 1 1 518.604 6.167 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH2+]CC2)c1 ZINC000013977822 561735899 /nfs/dbraw/zinc/73/58/99/561735899.db2.gz HXOUWMDPXDNCQD-GDLZYMKVSA-N 1 1 519.476 6.070 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCOCC5)s4)ccc32)c(Cl)cc1Cl ZINC000014945311 561743021 /nfs/dbraw/zinc/74/30/21/561743021.db2.gz PWVIEYJTTWIPFP-UHFFFAOYSA-N 1 1 525.461 6.726 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2c4ccccc4cc4ccccc42)C3=O)c1 ZINC000014947396 561744767 /nfs/dbraw/zinc/74/47/67/561744767.db2.gz SGDJPNXFOBBUMA-HBAMXUDRSA-N 1 1 628.769 8.789 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@@H+](C)CCN(C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000023357824 561761810 /nfs/dbraw/zinc/76/18/10/561761810.db2.gz GPCRIJCMKHJUFK-UHFFFAOYSA-N 1 1 532.472 5.436 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCCN(C)CC[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000023357824 561761812 /nfs/dbraw/zinc/76/18/12/561761812.db2.gz GPCRIJCMKHJUFK-UHFFFAOYSA-N 1 1 532.472 5.436 1 30 KKEFMO O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=[NH+]OCc2ccccc2)N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]1O ZINC000026256977 561775054 /nfs/dbraw/zinc/77/50/54/561775054.db2.gz SGUBZLAJYGLROJ-AJWAGCPHSA-N 1 1 611.786 6.437 1 30 KKEFMO COc1cc2c(cc1O)C[N@@H+](CCCCC[C@@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265242 561776155 /nfs/dbraw/zinc/77/61/55/561776155.db2.gz OWGYKOSLGHUKQB-HKBQPEDESA-N 1 1 538.754 6.821 1 30 KKEFMO CCCC[NH2+][C@@H](CC)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083888 561835822 /nfs/dbraw/zinc/83/58/22/561835822.db2.gz GGZVITLYEKFQHE-HEZQBRSPSA-N 1 1 518.916 7.176 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCCC1)C[C@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027084040 561835854 /nfs/dbraw/zinc/83/58/54/561835854.db2.gz OCQZUCBHPALQLQ-XABDBMMESA-N 1 1 532.006 6.306 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Br)c1sc(NC(=O)C[NH+](CC)CC)nc1c2Cl ZINC000027109988 561841416 /nfs/dbraw/zinc/84/14/16/561841416.db2.gz YZGKGEAJWZTAFP-UHFFFAOYSA-N 1 1 561.959 6.182 1 30 KKEFMO O=C(CN1CCCCCC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCCCC4)sc3cc2s1 ZINC000027184379 561842350 /nfs/dbraw/zinc/84/23/50/561842350.db2.gz XXBWFOITOAPRRE-UHFFFAOYSA-N 1 1 500.694 5.834 1 30 KKEFMO COc1ccc(C#Cc2ccc(C(F)(F)F)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027712221 561879806 /nfs/dbraw/zinc/87/98/06/561879806.db2.gz BYSYOCSDUOPKFT-NRFANRHFSA-N 1 1 511.584 6.237 1 30 KKEFMO 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 561880240 /nfs/dbraw/zinc/88/02/40/561880240.db2.gz PYRIRIZREDWKPG-SZZWIKJPSA-N 1 1 511.710 6.509 1 30 KKEFMO 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 561896747 /nfs/dbraw/zinc/89/67/47/561896747.db2.gz WWLFYENFGVFYOB-HTGHOQDLSA-N 1 1 571.741 5.509 1 30 KKEFMO 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 561897156 /nfs/dbraw/zinc/89/71/56/561897156.db2.gz QXILTVSZVUBYFU-YFWLMSIWSA-N 1 1 585.768 5.899 1 30 KKEFMO 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 561898435 /nfs/dbraw/zinc/89/84/35/561898435.db2.gz OLUONKODHNDKJM-HQRWHSCBSA-N 1 1 585.768 5.899 1 30 KKEFMO 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 561900925 /nfs/dbraw/zinc/90/09/25/561900925.db2.gz JLQAWCSYGCHXFR-XWHDRLKKSA-N 1 1 615.794 5.907 1 30 KKEFMO 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 561908007 /nfs/dbraw/zinc/90/80/07/561908007.db2.gz YFIFXXYJJRIEKS-PHKYHQSDSA-N 1 1 625.766 5.900 1 30 KKEFMO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C(=N\OCCC[NH+]2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570623 561938845 /nfs/dbraw/zinc/93/88/45/561938845.db2.gz HAICMSYYIMFNOF-XAHIPPIJSA-N 1 1 715.739 6.718 1 30 KKEFMO C/C(CC[N@@H+]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1 ZINC000028570796 561939035 /nfs/dbraw/zinc/93/90/35/561939035.db2.gz JCKNROOTXBQYOS-YXHYVMOGSA-N 1 1 653.668 5.689 1 30 KKEFMO C/C(CC[N@H+]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCOCC1 ZINC000028570796 561939037 /nfs/dbraw/zinc/93/90/37/561939037.db2.gz JCKNROOTXBQYOS-YXHYVMOGSA-N 1 1 653.668 5.689 1 30 KKEFMO 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 561991316 /nfs/dbraw/zinc/99/13/16/561991316.db2.gz LWSBSUFFRWKJLF-QKFGFGFYSA-N 1 1 672.870 7.720 1 30 KKEFMO CCOc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000029124095 561997094 /nfs/dbraw/zinc/99/70/94/561997094.db2.gz SNJXHAGNHXWXDO-UHFFFAOYSA-N 1 1 544.483 5.580 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccccc2)cc1 ZINC000029212245 562005963 /nfs/dbraw/zinc/00/59/63/562005963.db2.gz JBPBKOURPXLMAP-UHFFFAOYSA-N 1 1 508.622 5.551 1 30 KKEFMO COc1cccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC ZINC000029329231 562013589 /nfs/dbraw/zinc/01/35/89/562013589.db2.gz AKLJLFUKFIPLSF-IZLXSDGUSA-N 1 1 573.763 5.203 1 30 KKEFMO 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 562038858 /nfs/dbraw/zinc/03/88/58/562038858.db2.gz VQUJRUKZZADPHY-JEYPMZLKSA-N 1 1 530.500 5.307 1 30 KKEFMO CCCCCCCN(CC[N@@H+](C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C ZINC000036330841 562056051 /nfs/dbraw/zinc/05/60/51/562056051.db2.gz QFDHABIXDNYFTN-UHFFFAOYSA-N 1 1 535.802 7.158 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059351 /nfs/dbraw/zinc/05/93/51/562059351.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 1 1 554.113 7.115 1 30 KKEFMO CC[NH+](CC)CCN1CCC2(C[C@]2(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157829 562069413 /nfs/dbraw/zinc/06/94/13/562069413.db2.gz HTKIJSNZEHJCRA-MGBGTMOVSA-N 1 1 589.681 7.373 1 30 KKEFMO N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157859 562069609 /nfs/dbraw/zinc/06/96/09/562069609.db2.gz XLTZDJYVHJBZGB-UHFFFAOYSA-N 1 1 530.569 7.567 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@H](CCc3nc4cc(Cl)cc(Cl)c4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157864 562069804 /nfs/dbraw/zinc/06/98/04/562069804.db2.gz GAWJZFWFWAJWRF-WJOKGBTCSA-N 1 1 579.575 9.037 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@H+]4CC[C@H](O)C4)c(OC)cc32)cc1Cl ZINC000042803297 562088128 /nfs/dbraw/zinc/08/81/28/562088128.db2.gz KUCZEJMQMXTIAA-QHCPKHFHSA-N 1 1 607.180 6.332 1 30 KKEFMO 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 560072129 /nfs/dbraw/zinc/07/21/29/560072129.db2.gz VPDBOARCBRIXRG-CGNJBFJTSA-N 1 1 533.841 7.383 1 30 biogenic,in-vitro KKEFMO CCCCCCCCCCCCCC[C@@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043693046 562650760 /nfs/dbraw/zinc/65/07/60/562650760.db2.gz VHRSFPWNIWUNTP-JGCGQSQUSA-N 1 1 518.830 7.944 1 30 KKEFMO 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 562651889 /nfs/dbraw/zinc/65/18/89/562651889.db2.gz YCFABZJMAQYTJJ-DWACAAAGSA-N 1 1 580.588 7.608 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+](C)C[C@H](O)CO)c(OC)cc32)cc1Cl ZINC000044306082 562653652 /nfs/dbraw/zinc/65/36/52/562653652.db2.gz ZVJLBUAOYWZCJE-QHCPKHFHSA-N 1 1 625.195 5.550 1 30 KKEFMO CC[C@@H]1CCCC[N@H+]1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC ZINC000044350922 562654408 /nfs/dbraw/zinc/65/44/08/562654408.db2.gz HAEAAOTUSJOKET-AREMUKBSSA-N 1 1 633.262 8.530 1 30 KKEFMO 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 562662108 /nfs/dbraw/zinc/66/21/08/562662108.db2.gz IKKDJLHYCAZCNA-QQNWGBJXSA-N 1 1 522.623 5.557 1 30 KKEFMO CCCCCCCCCCCCCC(=O)Oc1ccccc1-c1[nH+]c2cc(C)ccn2c1NC(C)(C)CC(C)(C)C ZINC000049722936 562672714 /nfs/dbraw/zinc/67/27/14/562672714.db2.gz SVZJBMDNFFATLU-UHFFFAOYSA-N 1 1 561.855 10.543 1 30 KKEFMO 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 562673723 /nfs/dbraw/zinc/67/37/23/562673723.db2.gz GOODGRVFFQXMQC-HJSOSKBTSA-N 1 1 634.592 7.623 1 30 KKEFMO 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 562692638 /nfs/dbraw/zinc/69/26/38/562692638.db2.gz LBDOOMDUIFCAPU-LOTZCKLESA-N 1 1 665.834 8.709 3 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000059807257 562702417 /nfs/dbraw/zinc/70/24/17/562702417.db2.gz DOHGYNDSSIUFBB-PRDGSWKRSA-N 1 1 534.625 8.266 3 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)Cc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064373225 562704860 /nfs/dbraw/zinc/70/48/60/562704860.db2.gz SPNOGNDTROPOFG-DEOSSOPVSA-N 1 1 522.427 5.344 1 30 KKEFMO N#Cc1ccc(C=CC(=O)NC2CCC(CC[N@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)cc1 ZINC000064287028 562704684 /nfs/dbraw/zinc/70/46/84/562704684.db2.gz PHKCCGGHKCBURK-GHXNOFRVSA-N 1 1 505.666 6.035 1 30 KKEFMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1I ZINC000064372964 562704821 /nfs/dbraw/zinc/70/48/21/562704821.db2.gz FBXWQYBNXOQGOF-SANMLTNESA-N 1 1 550.481 5.689 1 30 KKEFMO 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)[C@H](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064512513 562706225 /nfs/dbraw/zinc/70/62/25/562706225.db2.gz UPHKUIAFGDWSBM-QMVRANODSA-N 1 1 569.827 6.789 1 30 KKEFMO CCCCCCOc1ccc(C(=O)NCCC[C@@H]2CCC[N@@H+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000064600025 562708857 /nfs/dbraw/zinc/70/88/57/562708857.db2.gz QOUPAVXNDDTMQS-MQYWUYAJSA-N 1 1 630.701 9.015 1 30 KKEFMO 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 562709896 /nfs/dbraw/zinc/70/98/96/562709896.db2.gz LJFMMJXJRLTLPY-BGYRXZFFSA-N 1 1 566.430 7.952 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000072106145 562720917 /nfs/dbraw/zinc/72/09/17/562720917.db2.gz SZIWOATWEWULTM-UHFFFAOYSA-N 1 1 608.270 5.562 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000072129321 562726425 /nfs/dbraw/zinc/72/64/25/562726425.db2.gz XCZSSXHURZNHDW-VWLOTQADSA-N 1 1 662.350 5.991 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000072129321 562726426 /nfs/dbraw/zinc/72/64/26/562726426.db2.gz XCZSSXHURZNHDW-VWLOTQADSA-N 1 1 662.350 5.991 1 30 KKEFMO COCCOCc1ccc(CN2CC[N@H+](Cc3ccc(C(=O)Nc4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc4)cc3)[C@@H](C)C2)cn1 ZINC000072318504 562733260 /nfs/dbraw/zinc/73/32/60/562733260.db2.gz ZCYJIVITFYSOPQ-COEZGFSXSA-N 1 1 646.876 6.771 1 30 KKEFMO COCCOCc1ccc(CN2CC[N@@H+](Cc3ccc(C(=O)Nc4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc4)cc3)[C@@H](C)C2)cn1 ZINC000072318504 562733261 /nfs/dbraw/zinc/73/32/61/562733261.db2.gz ZCYJIVITFYSOPQ-COEZGFSXSA-N 1 1 646.876 6.771 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000084652158 562746433 /nfs/dbraw/zinc/74/64/33/562746433.db2.gz GCQJMAWCJXPWDH-UHFFFAOYSA-N 1 1 530.665 6.906 1 30 KKEFMO C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@@H](C)[NH+]1Cc1ccccc1C(F)(F)F ZINC000095549121 562759738 /nfs/dbraw/zinc/75/97/38/562759738.db2.gz OSVKWGISTRDGRF-QIBDARBMSA-N 1 1 798.954 7.931 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 ZINC000095589224 562774878 /nfs/dbraw/zinc/77/48/78/562774878.db2.gz ZGNYWDUENAFLJX-SYYPJRJYSA-N 1 1 643.787 7.593 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 ZINC000095589224 562774879 /nfs/dbraw/zinc/77/48/79/562774879.db2.gz ZGNYWDUENAFLJX-SYYPJRJYSA-N 1 1 643.787 7.593 1 30 KKEFMO CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCC[NH+]4CCCCC4)cc3)c2OCCN2CCCCC2)O1 ZINC000095592959 562776079 /nfs/dbraw/zinc/77/60/79/562776079.db2.gz UUVJCWIIJYMVMA-MDJVKULHSA-N 1 1 612.855 8.223 1 30 KKEFMO COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCC[NH+]4CCOCC4)c(OC)c3)C2=O)ccc1OCCCCN1CCOCC1 ZINC000095593884 562776356 /nfs/dbraw/zinc/77/63/56/562776356.db2.gz YMKIFVYQCKXLGA-YESHOFFLSA-N 1 1 634.814 5.516 1 30 KKEFMO COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCCCn1ccnc1C ZINC000095596775 562777063 /nfs/dbraw/zinc/77/70/63/562777063.db2.gz WCLBSNKMISCCEK-QBRCKEFASA-N 1 1 624.782 7.262 1 30 KKEFMO 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 562794224 /nfs/dbraw/zinc/79/42/24/562794224.db2.gz FSRPWWKKMZVBDU-PQVMPVIMSA-N 1 1 574.671 6.746 1 30 KKEFMO C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]([NH3+])CCC[NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096900443 562796888 /nfs/dbraw/zinc/79/68/88/562796888.db2.gz LXNNMPFNYZNALH-IWKJULESSA-N 1 1 570.859 6.707 1 30 KKEFMO CCCCN(CCCC)c1cccc2c1cccc2S(=O)(=O)n1c2ccccc2c(/C=N/N2CC[NH+](C)CC2)c1-c1ccccc1 ZINC000096921211 562801348 /nfs/dbraw/zinc/80/13/48/562801348.db2.gz WZXQAXXQMNFCOD-YWIBTEMISA-N 1 1 635.878 7.686 1 30 KKEFMO CCCCCCCC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000100897103 562808500 /nfs/dbraw/zinc/80/85/00/562808500.db2.gz AZEVCZZGUBGTBK-URLMMPGGSA-N 1 1 546.752 6.818 1 30 KKEFMO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)N2CCOCC2)CC1 ZINC000101193575 562809929 /nfs/dbraw/zinc/80/99/29/562809929.db2.gz NQXSIRJUWDUUDB-JRLSCVPWSA-N 1 1 565.766 5.106 1 30 KKEFMO C=C(C)N1c2ccccc2S[C@H]1c1cc(OC)ccc1OCCC[N@@H+](C)CCOc1ccc2c(c1)OCO2 ZINC000101640877 562811457 /nfs/dbraw/zinc/81/14/57/562811457.db2.gz LUCNJYCJDPSOOJ-PMERELPUSA-N 1 1 534.678 6.348 1 30 KKEFMO Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCOCCOCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)o1 ZINC000103237620 562819018 /nfs/dbraw/zinc/81/90/18/562819018.db2.gz SBLAHBYMBVEFDT-BJMVGYQFSA-N 1 1 548.039 5.561 1 30 KKEFMO Cc1cc(C#N)cc(C)c1Oc1cc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc(Nc2ccc(C#N)cc2)n1 ZINC000103252380 562820433 /nfs/dbraw/zinc/82/04/33/562820433.db2.gz JNJQRCCRXKKZCA-UHFFFAOYSA-N 1 1 608.728 5.097 1 30 KKEFMO Cc1cc2c(cc1C)[n+](=O)c(C(=O)C/C(=N/OCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl)c(C)n2O ZINC000136796525 562831239 /nfs/dbraw/zinc/83/12/39/562831239.db2.gz HSLLZTUCNLROAW-NQUVTRGKSA-O 1 1 596.491 6.242 1 30 KKEFMO 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 562848455 /nfs/dbraw/zinc/84/84/55/562848455.db2.gz RBRDQAJOBKZMHD-ZEIODQBDSA-N 1 1 699.841 6.554 1 30 KKEFMO Clc1ccc(NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309940 562854522 /nfs/dbraw/zinc/85/45/22/562854522.db2.gz GMKDRTVEMGRQES-UHFFFAOYSA-N 1 1 611.360 9.442 1 30 KKEFMO Clc1cccc(NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309936 562854530 /nfs/dbraw/zinc/85/45/30/562854530.db2.gz ISCYITCYBWZWRK-UHFFFAOYSA-N 1 1 611.360 9.442 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309961 562854564 /nfs/dbraw/zinc/85/45/64/562854564.db2.gz WUNXYSXELBNFID-BSYVCWPDSA-N 1 1 640.571 8.712 1 30 KKEFMO CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCC[NH+]4CCCC4)cc3)c2OCCN2CCCC2)O1 ZINC000169335175 562859637 /nfs/dbraw/zinc/85/96/37/562859637.db2.gz BKVGILKPRMCFRL-UKTHLTGXSA-N 1 1 516.682 5.716 1 30 KKEFMO CC[C@H](C)[C@H]([NH3+])C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000169349369 562862491 /nfs/dbraw/zinc/86/24/91/562862491.db2.gz GLXYRBGVNZFLRG-JRLFNNBASA-N 1 1 597.881 7.425 1 30 KKEFMO COc1cc(C#CC(=O)OCCCCC[N@@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299829234 562884772 /nfs/dbraw/zinc/88/47/72/562884772.db2.gz UGZFLFNYWMLSNQ-UHFFFAOYSA-N 1 1 625.762 7.043 1 30 KKEFMO 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 562890939 /nfs/dbraw/zinc/89/09/39/562890939.db2.gz TWKYFJNUKZQLEU-NAYIDHBFSA-N 1 1 617.697 5.391 1 30 KKEFMO COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299856676 562891991 /nfs/dbraw/zinc/89/19/91/562891991.db2.gz DDOHGXDNDNDVHC-CAOOACKPSA-N 1 1 572.105 6.960 1 30 KKEFMO O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1O ZINC000299862584 562893601 /nfs/dbraw/zinc/89/36/01/562893601.db2.gz JVFHLKVMCHMMIU-BPWQWNPRSA-N 1 1 635.687 5.514 1 30 KKEFMO O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1O ZINC000299862584 562893602 /nfs/dbraw/zinc/89/36/02/562893602.db2.gz JVFHLKVMCHMMIU-BPWQWNPRSA-N 1 1 635.687 5.514 1 30 KKEFMO 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 562898030 /nfs/dbraw/zinc/89/80/30/562898030.db2.gz FLWMTJJNSTUSDK-JFLQMTPGSA-N 1 1 640.953 7.724 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000473248085 562905043 /nfs/dbraw/zinc/90/50/43/562905043.db2.gz LJRJTSOGRMZITN-KJFHWCLQSA-N 1 1 599.819 7.512 1 30 KKEFMO COc1ccc(/C=C2\CCC/C(=C\c3ccc(OCCC[NH+]4CCOCC4)c(OC)c3)C2=O)cc1OC ZINC000653760100 562911253 /nfs/dbraw/zinc/91/12/53/562911253.db2.gz NWEMZJQSWCRZNW-SIHVKLMXSA-N 1 1 507.627 5.034 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3c(c2)oc(=O)c2c3CCCC2)c1 ZINC000653822707 562914209 /nfs/dbraw/zinc/91/42/09/562914209.db2.gz XFLYZTYNYBFURZ-UHFFFAOYSA-N 1 1 562.751 7.412 1 30 KKEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653873407 562916492 /nfs/dbraw/zinc/91/64/92/562916492.db2.gz MKGZZMTWWUOBFZ-VVYIRJGBSA-N 1 1 509.654 5.329 1 30 KKEFMO CCCCC[C@H](C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629818 565162100 /nfs/dbraw/zinc/16/21/00/565162100.db2.gz XKFGPDJLKVRFNV-ACUMPTPPSA-N 1 1 692.921 8.599 1 30 biogenic,in-vitro KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C(=O)c3cc[nH]c3)[C@H]([NH3+])NCC5)c2)c1 ZINC000085629766 565162218 /nfs/dbraw/zinc/16/22/18/565162218.db2.gz IHXBBBMBVRRIGN-VZEASQTRSA-N 1 1 674.862 7.152 1 30 biogenic,in-vitro KKEFMO COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)c(Cc2c[nH+]c(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630667 565163621 /nfs/dbraw/zinc/16/36/21/565163621.db2.gz LJDIIYKDIQGIJW-ISLYRVAYSA-N 1 1 632.845 8.691 1 30 biogenic,in-vitro KKEFMO CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351613 571851071 /nfs/dbraw/zinc/85/10/71/571851071.db2.gz YDFMRHVTUVJMHS-JBRBJSMBSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO CCCCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OCC[C@H](Cc2ccc[nH]2)c2cc[nH+]c(N)c2)c1)OCCO ZINC000085632081 291926681 /nfs/dbraw/zinc/92/66/81/291926681.db2.gz WZEBTNPPBORITN-NNFJYWIMSA-N 1 1 566.763 5.700 1 30 biogenic,in-vitro KKEFMO Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCC[NH+]3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1 ZINC000003979292 561692227 /nfs/dbraw/zinc/69/22/27/561692227.db2.gz LDEQSIYHAXUIBH-UHFFFAOYSA-N 1 1 540.107 5.949 1 30 KKEFMO COc1ccccc1C[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000003987161 561692972 /nfs/dbraw/zinc/69/29/72/561692972.db2.gz KVIOSCVDMHFZSC-DIPNUNPCSA-N 1 1 639.627 7.991 1 30 KKEFMO Brc1ccc(NC(=CC=[NH+]c2ccc(Br)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005596464 561697413 /nfs/dbraw/zinc/69/74/13/561697413.db2.gz LZMBPWYXXRORCE-CWRAOGBXSA-N 1 1 514.305 8.126 1 30 KKEFMO CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035665 561704640 /nfs/dbraw/zinc/70/46/40/561704640.db2.gz CORBIBGSYVZINP-IYZUJMMTSA-N 1 1 608.780 5.930 1 30 KKEFMO C=CCNc1nc(N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650718 561722955 /nfs/dbraw/zinc/72/29/55/561722955.db2.gz LFXUWYAQBNJFDA-UHFFFAOYSA-N 1 1 510.473 5.286 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCOCC5)cc4)ccc32)c(Cl)cc1Cl ZINC000013819360 561732484 /nfs/dbraw/zinc/73/24/84/561732484.db2.gz QHESHAOBGKRAPW-UHFFFAOYSA-N 1 1 519.432 6.665 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(C(=O)N5CC[NH+](C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945294 561743023 /nfs/dbraw/zinc/74/30/23/561743023.db2.gz LTHBPBZNTKBYTC-UHFFFAOYSA-N 1 1 552.487 6.282 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947402 561744718 /nfs/dbraw/zinc/74/47/18/561744718.db2.gz KYVIWBPYFDCUME-MTDXEUNCSA-N 1 1 616.755 6.714 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(Cl)nc2)cc1 ZINC000017577520 561756652 /nfs/dbraw/zinc/75/66/52/561756652.db2.gz ORGHGNMHPIIUII-QGXIFKKISA-N 1 1 578.159 8.962 3 30 KKEFMO 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 561756738 /nfs/dbraw/zinc/75/67/38/561756738.db2.gz XBMSMJXYQWAKKP-LUDMRRRHSA-N 1 1 602.622 9.285 3 30 KKEFMO 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 561759088 /nfs/dbraw/zinc/75/90/88/561759088.db2.gz QPUIXDWUCDQBIH-DUELTEGESA-N 1 1 501.646 5.868 1 30 KKEFMO CN1CC[NH+](CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=N)Nc4ccccc4)nc3n2)CC1 ZINC000023357793 561761744 /nfs/dbraw/zinc/76/17/44/561761744.db2.gz CYXWKNGEVVRUQT-UHFFFAOYSA-N 1 1 564.525 5.106 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccsc4CN4CC[NH+](C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357859 561761822 /nfs/dbraw/zinc/76/18/22/561761822.db2.gz QLSJJBDKMGOVET-UHFFFAOYSA-N 1 1 544.533 6.703 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3ccc(-c4coc(CN5CC[NH+](C)CC5)c4)cc32)c(Cl)cc1Cl ZINC000023358260 561761936 /nfs/dbraw/zinc/76/19/36/561761936.db2.gz VSCIYMHHGNMWPE-UHFFFAOYSA-N 1 1 522.436 6.173 1 30 KKEFMO CCN1CC[NH+](Cc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3cc(OC)c(Cl)cc3Cl)cc2)CC1 ZINC000023357919 561761987 /nfs/dbraw/zinc/76/19/87/561761987.db2.gz JBDIYDCQQMNIJG-UHFFFAOYSA-N 1 1 546.502 6.970 1 30 KKEFMO COc1ccc([C@@](C#N)(CC#CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026258558 561775329 /nfs/dbraw/zinc/77/53/29/561775329.db2.gz NLOFFEPGLYXXTA-XIFFEERXSA-N 1 1 556.728 6.383 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCCCCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263615 561775928 /nfs/dbraw/zinc/77/59/28/561775928.db2.gz IZEJYKHRRCVIEM-LDLOPFEMSA-N 1 1 644.922 9.500 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273906 561777722 /nfs/dbraw/zinc/77/77/22/561777722.db2.gz GXJHUAZBKIYVKG-WJOKGBTCSA-N 1 1 500.708 7.142 1 30 KKEFMO CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082229 561835266 /nfs/dbraw/zinc/83/52/66/561835266.db2.gz RHJRWDUJIKPFRW-SKCOFGHQSA-N 1 1 664.851 5.236 1 30 KKEFMO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082229 561835269 /nfs/dbraw/zinc/83/52/69/561835269.db2.gz RHJRWDUJIKPFRW-SKCOFGHQSA-N 1 1 664.851 5.236 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089582 561836936 /nfs/dbraw/zinc/83/69/36/561836936.db2.gz BOZCQXZOPVZRKG-GOTVHDSGSA-N 1 1 517.979 5.916 1 30 KKEFMO CC[NH+](CC)CCC/N=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091637 561837316 /nfs/dbraw/zinc/83/73/16/561837316.db2.gz NYBNZKGSJNJGFT-YMZTYVNRSA-N 1 1 542.076 5.169 1 30 KKEFMO CC[N@@H+](CCO)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096411 561837949 /nfs/dbraw/zinc/83/79/49/561837949.db2.gz JNVKEZOPFMTHSA-XKXFLAFKSA-N 1 1 536.887 5.422 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110001 561841423 /nfs/dbraw/zinc/84/14/23/561841423.db2.gz MEGVWTLKRYCWEG-OFSOJUDTSA-N 1 1 619.784 6.610 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)C[NH+](CC)CC)nc1c2-c1ccccc1 ZINC000027182944 561841971 /nfs/dbraw/zinc/84/19/71/561841971.db2.gz QOLFIIGYJFUWMX-UHFFFAOYSA-N 1 1 559.161 7.086 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(Cl)c1sc(NC(=O)C[NH+](CC)CC)nc1c2C(F)(F)F ZINC000027186278 561842723 /nfs/dbraw/zinc/84/27/23/561842723.db2.gz YKYXIHNMMAXZQI-UHFFFAOYSA-N 1 1 551.060 6.438 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4C[C@H](C)N(C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317335 561851887 /nfs/dbraw/zinc/85/18/87/561851887.db2.gz UZWNDXWGPCUGGI-ROUUACIJSA-N 1 1 558.510 5.967 1 30 KKEFMO COc1ccc(-c2c(C#N)c3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC2CCCC2)cn3Cc2ccccc2F)cc1 ZINC000027320384 561852424 /nfs/dbraw/zinc/85/24/24/561852424.db2.gz RSFJYMCZBQYEDZ-UHFFFAOYSA-N 1 1 633.724 6.005 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027320879 561852610 /nfs/dbraw/zinc/85/26/10/561852610.db2.gz XFFFOLDSTZOALD-UHFFFAOYSA-N 1 1 647.776 5.978 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(CN2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550036 561867753 /nfs/dbraw/zinc/86/77/53/561867753.db2.gz WCYNXQRFYZBERD-STDMRBIISA-N 1 1 684.549 7.768 1 30 KKEFMO O=C(C=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028366403 561917623 /nfs/dbraw/zinc/91/76/23/561917623.db2.gz SYYLJRDXVXGMAB-PTEHHBOZSA-N 1 1 574.862 7.790 1 30 KKEFMO O=C(/C=N/OCc1c(F)c(F)c(F)c(F)c1F)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028377096 561919386 /nfs/dbraw/zinc/91/93/86/561919386.db2.gz PNMWUHUUHFTYNN-JAVXJAORSA-N 1 1 542.936 6.265 1 30 KKEFMO COC(=O)c1sccc1NN=CC(=O)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028378415 561919672 /nfs/dbraw/zinc/91/96/72/561919672.db2.gz NNCNJRZELIRKFZ-MUFRIFMGSA-N 1 1 502.040 5.313 1 30 KKEFMO C[NH+]1CCN(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 561926504 /nfs/dbraw/zinc/92/65/04/561926504.db2.gz CANLJIAXOLJPQR-ONDZYYNLSA-N 1 1 557.636 5.698 1 30 KKEFMO 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 561945650 /nfs/dbraw/zinc/94/56/50/561945650.db2.gz SMYCGWPRJSIKFL-JJBOIACQSA-N 1 1 525.068 5.399 1 30 KKEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712553 561953219 /nfs/dbraw/zinc/95/32/19/561953219.db2.gz HFPZMTGGTUSOEX-NZCLOCIUSA-N 1 1 643.138 6.249 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000028765460 561959501 /nfs/dbraw/zinc/95/95/01/561959501.db2.gz LGQQOQFZJSLRCK-VQHVLOKHSA-N 1 1 547.559 5.576 1 30 KKEFMO 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 561991359 /nfs/dbraw/zinc/99/13/59/561991359.db2.gz XKCDHEHLNMTEHH-DRZOIRDVSA-N 1 1 614.834 7.795 1 30 KKEFMO 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 562042890 /nfs/dbraw/zinc/04/28/90/562042890.db2.gz LLLAHIJDQPQIHR-DCFHFQCYSA-N 1 1 581.576 6.864 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+](C)Cc1ccccc1 ZINC000036284529 562053181 /nfs/dbraw/zinc/05/31/81/562053181.db2.gz OSSDOSJSYNEHCU-UHFFFAOYSA-N 1 1 569.519 5.339 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 ZINC000038146289 562065172 /nfs/dbraw/zinc/06/51/72/562065172.db2.gz OFIQBORHGCOGLD-RQHZICMXSA-N 1 1 584.764 8.898 3 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 ZINC000038149165 562065842 /nfs/dbraw/zinc/06/58/42/562065842.db2.gz ZRXWHIQLFVWXQH-MWOXUXMJSA-N 1 1 573.785 7.409 1 30 KKEFMO Fc1cc(CNc2cc(C(F)(F)F)cc3[nH+]c(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)cc(F)c1F ZINC000038157633 562069207 /nfs/dbraw/zinc/06/92/07/562069207.db2.gz RBGVGWQVZFVNHY-UHFFFAOYSA-N 1 1 574.451 6.352 1 30 KKEFMO Cc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccc(OCC(F)(F)F)cc2s1 ZINC000042806693 562089810 /nfs/dbraw/zinc/08/98/10/562089810.db2.gz DNSDNANAKINQNB-UHFFFAOYSA-N 1 1 570.641 5.726 1 30 KKEFMO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2ccccc2)c1 ZINC000085630694 560068253 /nfs/dbraw/zinc/06/82/53/560068253.db2.gz SDMSEYWGLRPPMD-CCEZHUSRSA-N 1 1 514.666 6.462 1 30 biogenic,in-vitro KKEFMO 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 562645892 /nfs/dbraw/zinc/64/58/92/562645892.db2.gz OTCSJLJCIKPFHU-HNOAMPAHSA-N 1 1 606.892 7.479 1 30 KKEFMO 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 562649129 /nfs/dbraw/zinc/64/91/29/562649129.db2.gz FQNBHVIKCSUPHP-GJZUVCINSA-N 1 1 552.534 7.143 1 30 KKEFMO C=CCOc1cccc2c1CC[N@@H+](CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2 ZINC000045302511 562660670 /nfs/dbraw/zinc/66/06/70/562660670.db2.gz YNPFNEWZSLRMCH-UHFFFAOYSA-N 1 1 530.112 5.824 1 30 KKEFMO C=CCOc1cccc2c1CC[N@H+](CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2 ZINC000045302511 562660671 /nfs/dbraw/zinc/66/06/71/562660671.db2.gz YNPFNEWZSLRMCH-UHFFFAOYSA-N 1 1 530.112 5.824 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049067673 562664000 /nfs/dbraw/zinc/66/40/00/562664000.db2.gz ZNIFDAHOGFRZBQ-HWKANZROSA-N 1 1 513.425 5.910 1 30 KKEFMO 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 562665146 /nfs/dbraw/zinc/66/51/46/562665146.db2.gz JVHITIMLGAKDTF-WMIOPUIYSA-N 1 1 713.879 5.300 1 30 KKEFMO O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049639826 562667815 /nfs/dbraw/zinc/66/78/15/562667815.db2.gz YOMUIPOARUWEBF-UHFFFAOYSA-N 1 1 665.190 7.665 1 30 KKEFMO C[NH+]1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 ZINC000049678098 562668424 /nfs/dbraw/zinc/66/84/24/562668424.db2.gz CEDSOEBPHFGRGL-AREMUKBSSA-N 1 1 570.546 5.226 1 30 KKEFMO CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCN4CCOCC4)cc23)[C@@H](CC)C1 ZINC000049722526 562672126 /nfs/dbraw/zinc/67/21/26/562672126.db2.gz PXVSOVZXWNUNEM-WUFINQPMSA-N 1 1 509.779 6.587 1 30 KKEFMO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)cc3)CC2)nc1 ZINC000049722727 562672458 /nfs/dbraw/zinc/67/24/58/562672458.db2.gz SGPURSDHZADCOL-UHFFFAOYSA-N 1 1 538.577 6.505 1 30 KKEFMO CC(C)c1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049757164 562675602 /nfs/dbraw/zinc/67/56/02/562675602.db2.gz JSCORMBCTCTREE-OBHCTMNTSA-N 1 1 591.821 6.838 1 30 KKEFMO CC(C)c1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049757164 562675603 /nfs/dbraw/zinc/67/56/03/562675603.db2.gz JSCORMBCTCTREE-OBHCTMNTSA-N 1 1 591.821 6.838 1 30 KKEFMO COc1cccc(/C=C2/CC[N@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)c1 ZINC000049757258 562675773 /nfs/dbraw/zinc/67/57/73/562675773.db2.gz UWDQWPUNSFOJTG-GMQHPUEGSA-N 1 1 698.908 7.667 1 30 KKEFMO COc1cccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)c1 ZINC000049757258 562675774 /nfs/dbraw/zinc/67/57/74/562675774.db2.gz UWDQWPUNSFOJTG-GMQHPUEGSA-N 1 1 698.908 7.667 1 30 KKEFMO C[N@@H+]1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049771918 562678461 /nfs/dbraw/zinc/67/84/61/562678461.db2.gz NHCASJWGIQKQAP-GXJZMQBDSA-N 1 1 671.913 8.048 1 30 KKEFMO C[N@H+]1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049771918 562678462 /nfs/dbraw/zinc/67/84/62/562678462.db2.gz NHCASJWGIQKQAP-GXJZMQBDSA-N 1 1 671.913 8.048 1 30 KKEFMO 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 562680080 /nfs/dbraw/zinc/68/00/80/562680080.db2.gz XRJCBZHUMKTIQG-BHVANESWSA-N 1 1 591.837 7.342 1 30 KKEFMO CCNC(=O)N1CC[NH+](CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1 ZINC000049841287 562688175 /nfs/dbraw/zinc/68/81/75/562688175.db2.gz IPEMFBLSAREXQD-UHFFFAOYSA-N 1 1 677.275 6.613 1 30 KKEFMO CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCN/C(N)=N/O)cc23)[C@@H](CC)C1 ZINC000049917936 562694180 /nfs/dbraw/zinc/69/41/80/562694180.db2.gz ADDUKHLRYXHCHW-IZZNHLLZSA-N 1 1 525.782 6.329 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc3cccnc32)C1 ZINC000049918135 562694527 /nfs/dbraw/zinc/69/45/27/562694527.db2.gz LCLZHEAWGYJZLV-SXKZTFQGSA-N 1 1 617.643 7.152 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCC[C@@H](CCCNC(=O)c2sc3ccccc3c2Cl)C1 ZINC000064245783 562704657 /nfs/dbraw/zinc/70/46/57/562704657.db2.gz YFJABXWNYRHAQJ-ODFVOIPKSA-N 1 1 621.074 9.499 1 30 KKEFMO CC(=O)[C@@H]1CCC[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000064274867 562704687 /nfs/dbraw/zinc/70/46/87/562704687.db2.gz UXQKRHHYJJUPCW-ATYLSGPNSA-N 1 1 523.052 5.748 1 30 KKEFMO CC(=O)[C@@H]1CCC[N@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000064274867 562704688 /nfs/dbraw/zinc/70/46/88/562704688.db2.gz UXQKRHHYJJUPCW-ATYLSGPNSA-N 1 1 523.052 5.748 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000072173463 562731011 /nfs/dbraw/zinc/73/10/11/562731011.db2.gz WASCAVIAFHINFK-WJOKGBTCSA-N 1 1 538.095 5.692 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000072173463 562731012 /nfs/dbraw/zinc/73/10/12/562731012.db2.gz WASCAVIAFHINFK-WJOKGBTCSA-N 1 1 538.095 5.692 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921804 562738814 /nfs/dbraw/zinc/73/88/14/562738814.db2.gz IDCBXBPZTIGYLV-SVBPBHIXSA-N 1 1 602.791 6.479 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921804 562738815 /nfs/dbraw/zinc/73/88/15/562738815.db2.gz IDCBXBPZTIGYLV-SVBPBHIXSA-N 1 1 602.791 6.479 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095559350 562762681 /nfs/dbraw/zinc/76/26/81/562762681.db2.gz PMYMJPKVSQYYHQ-SZPZYZBQSA-N 1 1 510.974 5.489 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095559350 562762682 /nfs/dbraw/zinc/76/26/82/562762682.db2.gz PMYMJPKVSQYYHQ-SZPZYZBQSA-N 1 1 510.974 5.489 1 30 KKEFMO Cc1nccn1CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCn4cc[nH+]c4C)cc3)C2=O)cc1 ZINC000095595376 562776719 /nfs/dbraw/zinc/77/67/19/562776719.db2.gz QAXVCLYTOWKDSA-GPAWKIAZSA-N 1 1 508.622 5.684 1 30 KKEFMO 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 562789857 /nfs/dbraw/zinc/78/98/57/562789857.db2.gz YTBOMPZNOCTSRG-NQZBWXRGSA-N 1 1 706.909 5.871 1 30 KKEFMO CC(C)[N@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176253 562792244 /nfs/dbraw/zinc/79/22/44/562792244.db2.gz DMTYFFPISBLEIG-AREMUKBSSA-N 1 1 584.667 5.004 1 30 KKEFMO 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 562800342 /nfs/dbraw/zinc/80/03/42/562800342.db2.gz DOEBNYWKULKCSL-UHFFFAOYSA-N 1 1 712.722 5.595 1 30 KKEFMO CN1CC[NH+](Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5ccccn5)c(Cl)c4)cc3)cc2)CC1 ZINC000096928296 562802866 /nfs/dbraw/zinc/80/28/66/562802866.db2.gz BFPSUMVLICHEMB-UHFFFAOYSA-N 1 1 644.179 6.991 1 30 KKEFMO C[N@@H+]1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934429 562803895 /nfs/dbraw/zinc/80/38/95/562803895.db2.gz GYXQQMOQMQBUFV-YOPYRGCGSA-N 1 1 685.479 7.684 1 30 KKEFMO C[N@H+]1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934429 562803896 /nfs/dbraw/zinc/80/38/96/562803896.db2.gz GYXQQMOQMQBUFV-YOPYRGCGSA-N 1 1 685.479 7.684 1 30 KKEFMO C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCCCC1)C2=O ZINC000096934425 562803909 /nfs/dbraw/zinc/80/39/09/562803909.db2.gz ORCFWWGMTJADTB-RSMNMKJWSA-N 1 1 545.727 6.224 1 30 KKEFMO COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)[C@H](NC(=O)c3cc4ccccc4[nH]3)C2=O)C(C)C)cc1 ZINC000100762867 562807702 /nfs/dbraw/zinc/80/77/02/562807702.db2.gz APKJIFNMMSYTOS-UMSFTDKQSA-N 1 1 621.738 5.601 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974495 562813825 /nfs/dbraw/zinc/81/38/25/562813825.db2.gz NLWBLKZDFXPVRE-HFTPVNFESA-N 1 1 542.079 6.703 1 30 KKEFMO 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 562848516 /nfs/dbraw/zinc/84/85/16/562848516.db2.gz URRSSYRSFVEQPP-SVBXLRLBSA-N 1 1 637.773 6.517 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169307013 562853689 /nfs/dbraw/zinc/85/36/89/562853689.db2.gz MMCKQPFCJBSWCF-WJTDDFOZSA-N 1 1 668.625 9.492 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309619 562854366 /nfs/dbraw/zinc/85/43/66/562854366.db2.gz CADDBDQESVENFG-WJTDDFOZSA-N 1 1 668.625 9.492 1 30 KKEFMO Clc1ccc(NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309943 562854541 /nfs/dbraw/zinc/85/45/41/562854541.db2.gz NIZDFZZVIRKLFJ-UHFFFAOYSA-N 1 1 625.387 9.832 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309966 562854597 /nfs/dbraw/zinc/85/45/97/562854597.db2.gz ZAFZTITXVWJBEB-XTQSDGFTSA-N 1 1 640.571 8.712 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311532 562855216 /nfs/dbraw/zinc/85/52/16/562855216.db2.gz DDTRRIBPIFQHCW-WVROVYNTSA-N 1 1 655.667 5.446 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@]2(C1)[C@H](c1ccccc1OC)[C@@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000169311520 562855220 /nfs/dbraw/zinc/85/52/20/562855220.db2.gz ZEHIRYNFPGYZQO-PVJJOTOGSA-N 1 1 625.725 5.647 1 30 KKEFMO 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 562858596 /nfs/dbraw/zinc/85/85/96/562858596.db2.gz WBCMQHJYTWOLHI-XUZZJYLKSA-N 1 1 525.024 5.726 1 30 KKEFMO NC(=[NH+]NC1=CC(=Nc2ccc(Cl)cc2)C(Nc2ccc(Cl)cc2)=NC1=O)SCc1ccccc1 ZINC000169341106 562860712 /nfs/dbraw/zinc/86/07/12/562860712.db2.gz PSMNUDQKRKBXEN-JDCMOKTRSA-N 1 1 523.449 5.944 1 30 KKEFMO COC(=O)CC[C@H]([NH3+])C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000169350667 562862874 /nfs/dbraw/zinc/86/28/74/562862874.db2.gz FJNWVUGJSVZBKS-BVQSBFBPSA-N 1 1 627.863 6.332 1 30 KKEFMO C=C[C@@H]1C[N@@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4CN4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357583 562863930 /nfs/dbraw/zinc/86/39/30/562863930.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 1 1 600.807 7.066 1 30 KKEFMO C=C[C@@H]1C[N@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4CN4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357583 562863931 /nfs/dbraw/zinc/86/39/31/562863931.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 1 1 600.807 7.066 1 30 KKEFMO 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 562863936 /nfs/dbraw/zinc/86/39/36/562863936.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 1 1 600.807 7.066 1 30 KKEFMO C=C[C@H]1C[N@@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4CN4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357582 562863939 /nfs/dbraw/zinc/86/39/39/562863939.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 1 1 600.807 7.066 1 30 KKEFMO C=C[C@H]1C[N@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4CN4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357582 562863940 /nfs/dbraw/zinc/86/39/40/562863940.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 1 1 600.807 7.066 1 30 KKEFMO COCCOCCOCCOC(=O)O[C@@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000204967568 562874677 /nfs/dbraw/zinc/87/46/77/562874677.db2.gz FHRFCMCITYBOQO-DJAMXTKCSA-N 1 1 850.740 7.576 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@H](c1ccccc1F)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221467711 562878989 /nfs/dbraw/zinc/87/89/89/562878989.db2.gz WKRARQQHTGIAMB-VSLXKARGSA-N 1 1 601.653 5.908 1 30 KKEFMO CCCCCCCCCCCCCOC(=O)CCC(=O)N1CC[NH+](CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299831235 562885477 /nfs/dbraw/zinc/88/54/77/562885477.db2.gz YELQBYCGDAHKBU-UHFFFAOYSA-N 1 1 728.350 8.722 1 30 KKEFMO 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 562890847 /nfs/dbraw/zinc/89/08/47/562890847.db2.gz LTCQBXRNBPTTIK-LLIPFKPKSA-N 1 1 586.136 5.443 1 30 KKEFMO CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2O)cc1 ZINC000299860568 562892935 /nfs/dbraw/zinc/89/29/35/562892935.db2.gz GTYFHUIEJZQQGP-GFGCXHSBSA-N 1 1 623.798 5.793 1 30 KKEFMO CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2O)cc1 ZINC000299860568 562892936 /nfs/dbraw/zinc/89/29/36/562892936.db2.gz GTYFHUIEJZQQGP-GFGCXHSBSA-N 1 1 623.798 5.793 1 30 KKEFMO C#CCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000473169279 562903129 /nfs/dbraw/zinc/90/31/29/562903129.db2.gz MXQUFOIOSKVEHA-UHFFFAOYSA-N 1 1 504.638 5.707 1 30 KKEFMO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1)CCCC(C)C ZINC000085630593 565163001 /nfs/dbraw/zinc/16/30/01/565163001.db2.gz RVCPOBIGJZEFTH-UKVQCBHUSA-N 1 1 641.897 7.908 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1)CCc1ccccc1 ZINC000085630586 565163147 /nfs/dbraw/zinc/16/31/47/565163147.db2.gz DWXJTBGQIPXJBR-UNMXYYQHSA-N 1 1 661.887 7.714 1 30 biogenic,in-vitro KKEFMO C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2)c1 ZINC000085629986 291951377 /nfs/dbraw/zinc/95/13/77/291951377.db2.gz DUAPPTQHSXCESW-SOFGYWHQSA-N 1 1 559.751 5.454 1 30 biogenic,in-vitro KKEFMO C=C(/C=C/C=C(/CO)[C@@H]1[C@@H](O)[C@]23C[C@H]1CCC[C@@]2(O)CCC(=C(C)C(=O)Cc1cccc(C(N)[NH3+])c1)[C@H]3CCCO)CCC=C(C)C ZINC000085567126 517313881 /nfs/dbraw/zinc/31/38/81/517313881.db2.gz IWKOAQXJYSFZNL-AOLKKADSSA-N 1 1 646.913 5.889 1 30 biogenic,in-vitro KKEFMO C=CCNc1nc(NCC=C)nc(NCC2CC[NH+](CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650773 561722974 /nfs/dbraw/zinc/72/29/74/561722974.db2.gz MDUQQCALHQWYHR-UHFFFAOYSA-N 1 1 509.702 5.122 1 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000013802268 561730745 /nfs/dbraw/zinc/73/07/45/561730745.db2.gz FCYFDSIYOJMHFF-LJAQVGFWSA-N 1 1 534.651 5.915 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CCC[C@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825000 561732815 /nfs/dbraw/zinc/73/28/15/561732815.db2.gz JLAHLEGHRDGTIA-XMMPIXPASA-N 1 1 532.631 6.557 1 30 KKEFMO O=C(N[C@H]1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000013832716 561733727 /nfs/dbraw/zinc/73/37/27/561733727.db2.gz DQUWHEDLZKSAKF-CONSDPRKSA-N 1 1 529.773 5.162 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1 ZINC000014947392 561744662 /nfs/dbraw/zinc/74/46/62/561744662.db2.gz WNFYHXIHRPVKKQ-XSVYLIDLSA-N 1 1 578.709 7.636 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947434 561744694 /nfs/dbraw/zinc/74/46/94/561744694.db2.gz QRKHDRGNICJNHM-UHFFFAOYSA-N 1 1 544.692 7.296 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947404 561744765 /nfs/dbraw/zinc/74/47/65/561744765.db2.gz VPPSWJWBTQDKEJ-OVVQPSECSA-N 1 1 632.754 6.551 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947436 561744811 /nfs/dbraw/zinc/74/48/11/561744811.db2.gz CWUHTFLRVKGIBR-UHFFFAOYSA-N 1 1 558.719 7.686 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000014947451 561744872 /nfs/dbraw/zinc/74/48/72/561744872.db2.gz BYFZVGVLIHTPKE-UHFFFAOYSA-N 1 1 558.719 7.685 1 30 KKEFMO 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 561760276 /nfs/dbraw/zinc/76/02/76/561760276.db2.gz AISNYCOSKPRJCJ-UETOGOEVSA-N 1 1 504.074 5.992 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2Cc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275979 561778221 /nfs/dbraw/zinc/77/82/21/561778221.db2.gz KFPYSCPYPALCDC-PSXMRANNSA-N 1 1 626.823 7.384 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/C1CC[NH+](Cc3ccccc3)CC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089047 561836914 /nfs/dbraw/zinc/83/69/14/561836914.db2.gz GECULTCENNINHU-MPLLLAGDSA-N 1 1 580.050 7.095 1 30 KKEFMO CC[NH+](CC)CCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091995 561837452 /nfs/dbraw/zinc/83/74/52/561837452.db2.gz UHPRXWKJDLMRRN-GOTVHDSGSA-N 1 1 519.995 6.162 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109542 561841118 /nfs/dbraw/zinc/84/11/18/561841118.db2.gz VADVJYSBKIRQSJ-LXANVCGNSA-N 1 1 633.811 7.000 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109540 561841172 /nfs/dbraw/zinc/84/11/72/561841172.db2.gz VADVJYSBKIRQSJ-NDKRRWIDSA-N 1 1 633.811 7.000 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027322834 561853006 /nfs/dbraw/zinc/85/30/06/561853006.db2.gz YNSNLSWXVAZPET-UHFFFAOYSA-N 1 1 653.730 6.247 1 30 KKEFMO CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027328942 561854411 /nfs/dbraw/zinc/85/44/11/561854411.db2.gz AEDNDIPRPKKLJV-UHFFFAOYSA-N 1 1 611.649 5.221 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2Cl)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027407096 561855628 /nfs/dbraw/zinc/85/56/28/561855628.db2.gz XUIQYWOAESGYMK-UHFFFAOYSA-N 1 1 610.114 5.596 1 30 KKEFMO 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 561868442 /nfs/dbraw/zinc/86/84/42/561868442.db2.gz ASXZZPJDUJGTRI-ZKQPHZKISA-N 1 1 711.575 7.386 1 30 KKEFMO 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 561904948 /nfs/dbraw/zinc/90/49/48/561904948.db2.gz YDUHWIGPWFJEMF-VPGRUKGMSA-N 1 1 624.185 8.239 1 30 KKEFMO N#Cc1cnc2cc(OCCC[NH+]3CCOCC3)c(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028604211 561940590 /nfs/dbraw/zinc/94/05/90/561940590.db2.gz FCBPMQZZBISZTL-UHFFFAOYSA-N 1 1 536.011 5.079 1 30 KKEFMO 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 561945654 /nfs/dbraw/zinc/94/56/54/561945654.db2.gz LCXMUFWBRWQQGK-PFMFRMOKSA-N 1 1 509.069 6.569 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3ccsc3)s2)c1 ZINC000028763828 561958798 /nfs/dbraw/zinc/95/87/98/561958798.db2.gz XHYMUJKCWKVFFL-VQHVLOKHSA-N 1 1 556.819 6.604 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C2CC2)S(=O)(=O)c2cccs2)c1 ZINC000028763944 561958885 /nfs/dbraw/zinc/95/88/85/561958885.db2.gz YBNORRGCZKVSFO-SOFGYWHQSA-N 1 1 500.730 5.408 1 30 KKEFMO C#CCNC(=O)Nc1ccc(-c2nc3n(c2C[N@H+](C)Cc2ccccc2)c(=O)c(C(=O)OCC)cn3Cc2c(F)cccc2F)cc1 ZINC000028825519 561970961 /nfs/dbraw/zinc/97/09/61/561970961.db2.gz QLUQZZRKCLEVOY-UHFFFAOYSA-N 1 1 638.675 5.053 1 30 KKEFMO C#CCNC(=O)Nc1ccc(-c2nc3n(c2C[N@@H+](C)Cc2ccccc2)c(=O)c(C(=O)OCC)cn3Cc2c(F)cccc2F)cc1 ZINC000028825519 561970963 /nfs/dbraw/zinc/97/09/63/561970963.db2.gz QLUQZZRKCLEVOY-UHFFFAOYSA-N 1 1 638.675 5.053 1 30 KKEFMO C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O ZINC000028950044 561981183 /nfs/dbraw/zinc/98/11/83/561981183.db2.gz LTHZWJXJHAGGMX-QIKUIUABSA-N 1 1 529.640 5.646 1 30 KKEFMO 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 561991319 /nfs/dbraw/zinc/99/13/19/561991319.db2.gz ORYBTKSRNVTRDA-DYCRFLGGSA-N 1 1 572.797 7.836 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(SC2CCCCC2)cc1 ZINC000029212497 562005958 /nfs/dbraw/zinc/00/59/58/562005958.db2.gz NXNMTQRGGFOOML-UHFFFAOYSA-N 1 1 532.710 6.385 1 30 KKEFMO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000029467740 562024866 /nfs/dbraw/zinc/02/48/66/562024866.db2.gz UNVBWOKBSBOLIZ-BFYITVNDSA-N 1 1 522.615 6.084 1 30 KKEFMO CSCC[C@H](NC(=O)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000029493242 562029386 /nfs/dbraw/zinc/02/93/86/562029386.db2.gz BSQFXUZPQUWGGO-XIFFEERXSA-N 1 1 733.964 7.867 1 30 KKEFMO 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 562055493 /nfs/dbraw/zinc/05/54/93/562055493.db2.gz SIZJFJCXMDQSRE-SINHWUCRSA-N 1 1 506.462 5.673 1 30 KKEFMO CCCCCCCC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000038155740 562067956 /nfs/dbraw/zinc/06/79/56/562067956.db2.gz AZEVCZZGUBGTBK-FQLXRVMXSA-N 1 1 546.752 6.818 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@H](CCc3nc4cc(Cl)cc(Cl)c4[nH]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157863 562069559 /nfs/dbraw/zinc/06/95/59/562069559.db2.gz GAWJZFWFWAJWRF-HKBQPEDESA-N 1 1 579.575 9.037 1 30 KKEFMO N#Cc1ccc(F)c(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157858 562069568 /nfs/dbraw/zinc/06/95/68/562069568.db2.gz BZQBSCFCACXBMZ-UHFFFAOYSA-N 1 1 548.559 7.706 1 30 KKEFMO Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000042803949 562088604 /nfs/dbraw/zinc/08/86/04/562088604.db2.gz YCAQGIUZBOZZIT-FGGRXUJQSA-N 1 1 553.706 6.164 1 30 KKEFMO CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630629 560068173 /nfs/dbraw/zinc/06/81/73/560068173.db2.gz HTBFIIXAMRRHQF-ZHACJKMWSA-N 1 1 558.719 6.398 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630570 560068195 /nfs/dbraw/zinc/06/81/95/560068195.db2.gz MIEGDWYQUQINIS-KVACCUTFSA-N 1 1 587.761 5.422 1 30 biogenic,in-vitro KKEFMO CN1C/C(=C\c2ccc(Br)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Br)cc1)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000043278606 562647294 /nfs/dbraw/zinc/64/72/94/562647294.db2.gz GZWXVZFJJCYRIN-DUNSEXALSA-N 1 1 621.373 5.673 1 30 KKEFMO CN1C/C(=C\c2ccc(Br)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Br)cc1)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000043278606 562647295 /nfs/dbraw/zinc/64/72/95/562647295.db2.gz GZWXVZFJJCYRIN-DUNSEXALSA-N 1 1 621.373 5.673 1 30 KKEFMO 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 562653137 /nfs/dbraw/zinc/65/31/37/562653137.db2.gz WXMNRQIOTYBATA-IASIXLAQSA-N 1 1 537.703 7.933 1 30 KKEFMO 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 562654975 /nfs/dbraw/zinc/65/49/75/562654975.db2.gz POZPSJCTQZWKPG-VPEWNQRDSA-N 1 1 511.747 5.322 1 30 KKEFMO N#Cc1ccc(C=CC(=O)NC2CCC(CC[N@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)cc1 ZINC000045187750 562658284 /nfs/dbraw/zinc/65/82/84/562658284.db2.gz PHKCCGGHKCBURK-KPKJPENVSA-N 1 1 505.666 6.035 1 30 KKEFMO CO/N=C(\C)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cccc(-c4noc(C)n4)c3)CC1)CC2 ZINC000045190979 562658500 /nfs/dbraw/zinc/65/85/00/562658500.db2.gz PTEMFWSAOZNMMT-KEIPNQJHSA-N 1 1 529.685 5.195 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCCCC4)ccc3C2=O)cc1 ZINC000045368110 562662160 /nfs/dbraw/zinc/66/21/60/562662160.db2.gz YEUHJVFRRWHHMS-INKHBPHZSA-N 1 1 536.760 7.566 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCCCC4)cc3C2=O)cc1 ZINC000045385120 562662316 /nfs/dbraw/zinc/66/23/16/562662316.db2.gz MUBGEWUJBWWEGW-AWSUPERCSA-N 1 1 522.733 7.176 1 30 KKEFMO COc1c(C2=CC[N@@H+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc2c1C(C)(C)CCC2(C)C ZINC000049605822 562666415 /nfs/dbraw/zinc/66/64/15/562666415.db2.gz KAWCREWDIQWVSL-UHFFFAOYSA-N 1 1 589.824 8.191 1 30 KKEFMO O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049616008 562666735 /nfs/dbraw/zinc/66/67/35/562666735.db2.gz XAQQYCYTOPEMRR-UHFFFAOYSA-N 1 1 637.136 6.885 1 30 KKEFMO C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000049615958 562666749 /nfs/dbraw/zinc/66/67/49/562666749.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 1 1 676.810 7.635 1 30 KKEFMO C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000049615958 562666750 /nfs/dbraw/zinc/66/67/50/562666750.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 1 1 676.810 7.635 1 30 KKEFMO O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049639775 562667818 /nfs/dbraw/zinc/66/78/18/562667818.db2.gz SUCBBBZXDRGKHH-UHFFFAOYSA-N 1 1 679.217 8.056 1 30 KKEFMO C[NH+]1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 ZINC000049678101 562668446 /nfs/dbraw/zinc/66/84/46/562668446.db2.gz CEDSOEBPHFGRGL-SANMLTNESA-N 1 1 570.546 5.226 1 30 KKEFMO C[NH+](C)CCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049694542 562669459 /nfs/dbraw/zinc/66/94/59/562669459.db2.gz YXKZMFYMKYMOIA-VWLOTQADSA-N 1 1 558.535 5.083 1 30 KKEFMO O=C([C@@H]1CCCO1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695165 562670213 /nfs/dbraw/zinc/67/02/13/562670213.db2.gz RWXNTXGKTCBDLL-PMERELPUSA-N 1 1 593.555 5.043 1 30 KKEFMO O=C(c1ccccn1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695164 562670237 /nfs/dbraw/zinc/67/02/37/562670237.db2.gz HAYWXSYVXUUKEV-UHFFFAOYSA-N 1 1 600.550 5.573 1 30 KKEFMO O=C(c1ccco1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695229 562670298 /nfs/dbraw/zinc/67/02/98/562670298.db2.gz WXNIZSPNJPTXLY-UHFFFAOYSA-N 1 1 589.523 5.771 1 30 KKEFMO COc1ccc(/C=C2/CC[N@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1 ZINC000049722576 562672234 /nfs/dbraw/zinc/67/22/34/562672234.db2.gz KANITSPDRKASSC-BIVSZMAXSA-N 1 1 698.908 7.667 1 30 KKEFMO COc1ccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)CN2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1 ZINC000049722576 562672235 /nfs/dbraw/zinc/67/22/35/562672235.db2.gz KANITSPDRKASSC-BIVSZMAXSA-N 1 1 698.908 7.667 1 30 KKEFMO O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049776267 562679317 /nfs/dbraw/zinc/67/93/17/562679317.db2.gz QGXXRXNJLHZKQO-SSEXGKCCSA-N 1 1 535.644 5.077 1 30 KKEFMO 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 562680111 /nfs/dbraw/zinc/68/01/11/562680111.db2.gz XRJCBZHUMKTIQG-PSXMRANNSA-N 1 1 591.837 7.342 1 30 KKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)C1 ZINC000049777907 562680646 /nfs/dbraw/zinc/68/06/46/562680646.db2.gz FSGGMXVFJBGWIB-NRFANRHFSA-N 1 1 534.582 6.650 1 30 KKEFMO 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 562687752 /nfs/dbraw/zinc/68/77/52/562687752.db2.gz MRTIEDLPTXQBSF-SDGNKGAVSA-N 1 1 718.895 7.862 3 30 KKEFMO 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 562699692 /nfs/dbraw/zinc/69/96/92/562699692.db2.gz PNWAPPMSOGHJLK-VYKTZEHYSA-N 1 1 570.124 6.880 1 30 KKEFMO 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 562699807 /nfs/dbraw/zinc/69/98/07/562699807.db2.gz STKXNNJZFSTJDA-IRYADYCUSA-N 1 1 585.642 5.576 1 30 KKEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[NH+]2C=CC=CC=C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064417098 562705116 /nfs/dbraw/zinc/70/51/16/562705116.db2.gz CIPGIKCGDMZJEF-PEGYQXGSSA-N 1 1 503.021 6.594 1 30 KKEFMO CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)C[N@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000064559491 562708371 /nfs/dbraw/zinc/70/83/71/562708371.db2.gz INHRIJUBCSNESZ-IBPAJAITSA-N 1 1 532.471 5.455 1 30 KKEFMO CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)C[N@@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000064559491 562708372 /nfs/dbraw/zinc/70/83/72/562708372.db2.gz INHRIJUBCSNESZ-IBPAJAITSA-N 1 1 532.471 5.455 1 30 KKEFMO CC(=O)N1CC[N@@H+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@@H]1O ZINC000068078178 562715720 /nfs/dbraw/zinc/71/57/20/562715720.db2.gz IMIUKXZVUAUOBR-TYSKNPMGSA-N 1 1 632.621 5.973 1 30 KKEFMO CC(=O)N1CC[N@H+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@@H]1O ZINC000068078178 562715721 /nfs/dbraw/zinc/71/57/21/562715721.db2.gz IMIUKXZVUAUOBR-TYSKNPMGSA-N 1 1 632.621 5.973 1 30 KKEFMO CCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107940 562721425 /nfs/dbraw/zinc/72/14/25/562721425.db2.gz IWLNFNWCZVAQAW-HKBQPEDESA-N 1 1 568.713 5.346 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3cnccc32)C1 ZINC000072113732 562722460 /nfs/dbraw/zinc/72/24/60/562722460.db2.gz IDEWVGZJRTXSDZ-UHFFFAOYSA-N 1 1 624.873 5.457 1 30 KKEFMO CCCCCCCCCC(=O)NCCC[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 ZINC000084596580 562743710 /nfs/dbraw/zinc/74/37/10/562743710.db2.gz YGRWOMWURHIOOO-UHFFFAOYSA-N 1 1 524.153 6.740 1 30 KKEFMO C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(C[NH2+]Cc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2 ZINC000095594900 562776547 /nfs/dbraw/zinc/77/65/47/562776547.db2.gz GOWDSSOIXLHAHJ-AREMUKBSSA-N 1 1 671.673 6.094 1 30 KKEFMO 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 562789875 /nfs/dbraw/zinc/78/98/75/562789875.db2.gz YTBOMPZNOCTSRG-FYCCZCGVSA-N 1 1 706.909 5.871 1 30 KKEFMO N#Cc1cnc2sc3c(c2c1Nc1ccc(Cl)c(Cl)c1)CCN(C(=O)/C=C/C[N@H+]1CCCOCC1)C3 ZINC000096172267 562791320 /nfs/dbraw/zinc/79/13/20/562791320.db2.gz JMUZSSQPGDQMCG-HNQUOIGGSA-N 1 1 542.492 5.382 1 30 KKEFMO 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 562794249 /nfs/dbraw/zinc/79/42/49/562794249.db2.gz MLJYBRUIRHAJFB-BDDDNNTESA-N 1 1 598.743 6.485 1 30 KKEFMO 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 562796210 /nfs/dbraw/zinc/79/62/10/562796210.db2.gz FXLAPFPCYPOHJC-YFWLMSIWSA-N 1 1 585.768 5.899 1 30 KKEFMO Cc1c2c(c(C)c(S(=O)(=O)n3c4ccccc4c(/C=N/N4CC[NH+](C)CC4)c3-c3ccccc3)c1C)CC(C)(C)O2 ZINC000096917786 562801317 /nfs/dbraw/zinc/80/13/17/562801317.db2.gz CVQYOKLDDYUGGQ-KEIPNQJHSA-N 1 1 570.759 5.765 1 30 KKEFMO O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1 ZINC000096928510 562802904 /nfs/dbraw/zinc/80/29/04/562802904.db2.gz OOHIZQLFUCPKJA-IYTFMMMVSA-N 1 1 776.982 6.620 1 30 KKEFMO 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 562803228 /nfs/dbraw/zinc/80/32/28/562803228.db2.gz VFAVAUDUAHMOQT-WMPKNSHKSA-N 1 1 534.525 5.241 1 30 KKEFMO 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 562803862 /nfs/dbraw/zinc/80/38/62/562803862.db2.gz IRQKRXKRBZMPQF-WJBJUIIOSA-N 1 1 620.794 5.003 1 30 KKEFMO 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 562808721 /nfs/dbraw/zinc/80/87/21/562808721.db2.gz WVKGDXFNLLPPQP-WTIAFYNJSA-N 1 1 518.555 5.343 1 30 KKEFMO CCCCCCCCCCC[C@@]1(CCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969702 562812396 /nfs/dbraw/zinc/81/23/96/562812396.db2.gz DJMWNZBCHGFZKA-LJAQVGFWSA-N 1 1 562.773 7.865 1 30 KKEFMO CCCCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000105369195 562825184 /nfs/dbraw/zinc/82/51/84/562825184.db2.gz VOHNONUKHXVJJN-UHFFFAOYSA-N 1 1 619.838 8.780 1 30 KKEFMO Cc1cc(C2CC2)c(-c2nc3c([nH]2)C[N@@H+](C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150219457 562843006 /nfs/dbraw/zinc/84/30/06/562843006.db2.gz KBKOINPRFFYKFM-UHFFFAOYSA-N 1 1 507.682 5.921 1 30 KKEFMO CN1CC[NH+](CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)OCC3=C(Br)C(=O)c4ccccc4C3=O)c2)CC1 ZINC000150537015 562843981 /nfs/dbraw/zinc/84/39/81/562843981.db2.gz FBQZJDRCLCJVGD-UHFFFAOYSA-N 1 1 840.635 7.337 1 30 KKEFMO CCN(CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-] ZINC000150568796 562845036 /nfs/dbraw/zinc/84/50/36/562845036.db2.gz YKPZRVJZMVTFRH-UHFFFAOYSA-N 1 1 662.832 6.067 1 30 KKEFMO CCN(CCCCCCNC1=CC(=O)C(NCCCCCC[N@@H+](CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-] ZINC000150568796 562845037 /nfs/dbraw/zinc/84/50/37/562845037.db2.gz YKPZRVJZMVTFRH-UHFFFAOYSA-N 1 1 662.832 6.067 1 30 KKEFMO Clc1ccc(NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 ZINC000169307709 562853925 /nfs/dbraw/zinc/85/39/25/562853925.db2.gz DXOZLLUILPUPNO-UHFFFAOYSA-N 1 1 611.360 9.442 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309614 562854404 /nfs/dbraw/zinc/85/44/04/562854404.db2.gz YNHCADRIJUKFFQ-XTQSDGFTSA-N 1 1 640.571 8.712 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccccc3)cc2)cc1 ZINC000169309958 562854577 /nfs/dbraw/zinc/85/45/77/562854577.db2.gz NFLHIYVJTVOCSI-ZNTNEXAZSA-N 1 1 606.126 8.058 1 30 KKEFMO CCCCCCCCCCOC(=O)CCC(=O)N1CC[NH+](CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299824392 562883251 /nfs/dbraw/zinc/88/32/51/562883251.db2.gz LBIKMDZSUMUNHA-UHFFFAOYSA-N 1 1 686.269 7.552 1 30 KKEFMO COCc1ccc(CN2CC[N@H+](Cc3ccc(C(=O)Nc4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc4)cc3)[C@@H](C)C2)cn1 ZINC000299824618 562883346 /nfs/dbraw/zinc/88/33/46/562883346.db2.gz WGKHIIOJTRYMFF-LIZUPSOTSA-N 1 1 602.823 6.755 1 30 KKEFMO COCc1ccc(CN2CC[N@@H+](Cc3ccc(C(=O)Nc4ccc(C#CC56CC7CC(CC(C7)C5)C6)cc4)cc3)[C@@H](C)C2)cn1 ZINC000299824618 562883347 /nfs/dbraw/zinc/88/33/47/562883347.db2.gz WGKHIIOJTRYMFF-LIZUPSOTSA-N 1 1 602.823 6.755 1 30 KKEFMO CCCCCCCOC(=O)CCC(=O)N1CC[NH+](CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299829207 562884755 /nfs/dbraw/zinc/88/47/55/562884755.db2.gz UFDHIYGIZWVXTR-UHFFFAOYSA-N 1 1 644.188 6.381 1 30 KKEFMO 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 562890667 /nfs/dbraw/zinc/89/06/67/562890667.db2.gz BNWUXXUWTSTSKA-GKIFETFRSA-N 1 1 586.136 5.443 1 30 KKEFMO 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 562890871 /nfs/dbraw/zinc/89/08/71/562890871.db2.gz NORLWYLGESNWGY-WCPUAWCKSA-N 1 1 565.718 5.098 1 30 KKEFMO COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299857303 562892184 /nfs/dbraw/zinc/89/21/84/562892184.db2.gz FFVLSQCFRPGDHV-LHHJGKSTSA-N 1 1 530.024 5.790 1 30 KKEFMO COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299859989 562892857 /nfs/dbraw/zinc/89/28/57/562892857.db2.gz ISTCGJHMPBMPJC-GIDUJCDVSA-N 1 1 544.051 6.180 1 30 KKEFMO O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)NCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000299861879 562893455 /nfs/dbraw/zinc/89/34/55/562893455.db2.gz MBIKTLHQDBIFLI-LICLKQGHSA-N 1 1 542.079 6.952 1 30 KKEFMO O=C(CCCCCC[N@H+]1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299868088 562895019 /nfs/dbraw/zinc/89/50/19/562895019.db2.gz ZIPPYYQACBCRLZ-ZZXKWVIFSA-N 1 1 501.631 5.484 1 30 KKEFMO 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)cc1O ZINC000299868968 562895224 /nfs/dbraw/zinc/89/52/24/562895224.db2.gz SWECYKHLBLVOBD-SKSVOVKDSA-N 1 1 636.580 5.802 1 30 KKEFMO 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)cc1O ZINC000299868968 562895225 /nfs/dbraw/zinc/89/52/25/562895225.db2.gz SWECYKHLBLVOBD-SKSVOVKDSA-N 1 1 636.580 5.802 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473248647 562905063 /nfs/dbraw/zinc/90/50/63/562905063.db2.gz PNELRAOCEOQJMK-HXPUERGNSA-N 1 1 645.863 8.037 1 30 KKEFMO CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)/C(=C/c3ccc(OCc4cn(-c5cc[nH+]cc5)nn4)cc3)C[C@]12C ZINC000653738027 562909895 /nfs/dbraw/zinc/90/98/95/562909895.db2.gz ATJCKDUJJDUSGC-SPPFVESOSA-N 1 1 705.000 10.607 1 30 KKEFMO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCC3)[C@H](O)CO)c2)[C@@H](O)CCCC1 ZINC000085631902 565165863 /nfs/dbraw/zinc/16/58/63/565165863.db2.gz NKPPLUYFEVBAKT-JAEMWZTLSA-N 1 1 672.887 5.534 1 30 biogenic,in-vitro KKEFMO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCC3)c2)[C@@H](O)CCCC1 ZINC000085631905 565165876 /nfs/dbraw/zinc/16/58/76/565165876.db2.gz XZKQDXLTMNDVTR-OUGWHUOZSA-N 1 1 642.861 6.173 1 30 biogenic,in-vitro KKEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCCC3)c2)[C@@H](O)CCCC1 ZINC000085631938 565165908 /nfs/dbraw/zinc/16/59/08/565165908.db2.gz XJCBTIAGHAVHTF-NKCRKRBCSA-N 1 1 626.862 7.202 1 30 biogenic,in-vitro KKEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](c3cc[nH+]c(N)c3)C3(c4ccc[nH]4)CCCC3)c2)[C@@H](O)CCCC1 ZINC000085631940 565165993 /nfs/dbraw/zinc/16/59/93/565165993.db2.gz DXDDNQCMAASTBM-SELCKXMFSA-N 1 1 612.835 6.812 1 30 biogenic,in-vitro KKEFMO CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@H](C[C@H](Cc5ccc[nH]5)c5cc[nH+]c(N)c5)[C@H](O)CCO)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000150349651 565202566 /nfs/dbraw/zinc/20/25/66/565202566.db2.gz DDEUAVGWXVGBKN-XCZUOUTHSA-N 1 1 682.882 5.308 1 30 biogenic,in-vitro KKEFMO CCCCC[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)[NH3+])ccc43)c2)c1)C[C@H](C)O ZINC000085629687 291932004 /nfs/dbraw/zinc/93/20/04/291932004.db2.gz LGQNNFJHDYHIHN-AITFEGRXSA-N 1 1 773.007 8.257 1 30 biogenic,in-vitro KKEFMO CCCC[C@@]1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC(=O)c5cc[nH]c5CC#Cc5cc6c(cc54)C=CN[C@H]6[NH3+])c3)c2)CC[C@H](O)C1 ZINC000150349211 291936456 /nfs/dbraw/zinc/93/64/56/291936456.db2.gz MOWHKTFUHLKIPM-DCEHDVAZSA-N 1 1 752.932 7.456 1 30 biogenic,in-vitro KKEFMO 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 561684986 /nfs/dbraw/zinc/68/49/86/561684986.db2.gz TXPQYEZOXGNXCS-DQTFBVGBSA-N 1 1 544.527 5.696 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCCC[N@H+]4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559847 561719695 /nfs/dbraw/zinc/71/96/95/561719695.db2.gz QSBWHISTPSABIV-MRXNPFEDSA-N 1 1 501.414 6.037 1 30 KKEFMO 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 561722796 /nfs/dbraw/zinc/72/27/96/561722796.db2.gz GWJDUOBMDIOPJP-QHCPKHFHSA-N 1 1 512.507 5.488 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCOCC5)cc4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945451 561743086 /nfs/dbraw/zinc/74/30/86/561743086.db2.gz WXJGBVFCIMDFOO-UHFFFAOYSA-N 1 1 549.458 6.673 1 30 KKEFMO CCCCCCC[N@H+]1CC=C[C@@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000017577421 561756583 /nfs/dbraw/zinc/75/65/83/561756583.db2.gz QYOUFMBYHMPDAR-JHOUSYSJSA-N 1 1 528.712 7.358 3 30 KKEFMO COc1cc(Nc2c3sc(-c4cccc(C[NH+]5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357878 561761818 /nfs/dbraw/zinc/76/18/18/561761818.db2.gz LKFMKDARNQZUTE-UHFFFAOYSA-N 1 1 538.504 6.641 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CC[NH+](C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023358242 561761964 /nfs/dbraw/zinc/76/19/64/561761964.db2.gz MEBNSJCLFXPYII-UHFFFAOYSA-N 1 1 522.436 6.173 1 30 KKEFMO COc1ccc([C@](C#N)(CCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259947 561775453 /nfs/dbraw/zinc/77/54/53/561775453.db2.gz PHKCANZMBIZCFV-JGCGQSQUSA-N 1 1 546.733 6.769 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268865 561776874 /nfs/dbraw/zinc/77/68/74/561776874.db2.gz JYVYPARRHJQKSC-PSXMRANNSA-N 1 1 632.871 7.391 1 30 KKEFMO COc1ccc([C@](C#N)(Cc2cccc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273778 561777710 /nfs/dbraw/zinc/77/77/10/561777710.db2.gz NOHMNIUJOQDSKP-PSXMRANNSA-N 1 1 594.777 7.342 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273539 561777736 /nfs/dbraw/zinc/77/77/36/561777736.db2.gz OIGKAIXDCSOHFN-DIPNUNPCSA-N 1 1 640.850 7.426 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc4c(cc3C2)OCO4)Sc2ccc(C)cc2)cc1OC ZINC000026276942 561778438 /nfs/dbraw/zinc/77/84/38/561778438.db2.gz KZQQOVXXYYQZAR-JGCGQSQUSA-N 1 1 544.717 6.871 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@H]([NH+](C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388069 561784872 /nfs/dbraw/zinc/78/48/72/561784872.db2.gz ZCXLYGVZLHNYBD-AZEYWRTOSA-N 1 1 740.617 6.504 1 30 KKEFMO N#C[C@H](CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000026997430 561833576 /nfs/dbraw/zinc/83/35/76/561833576.db2.gz SMBHALUVUUYXQI-ILFWFZRHSA-N 1 1 670.770 5.279 1 30 KKEFMO CC[N@@H+](CC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083144 561835591 /nfs/dbraw/zinc/83/55/91/561835591.db2.gz HLSOCNWUFYVZPH-NIUAFPNCSA-N 1 1 550.914 5.811 1 30 KKEFMO CCCC[NH2+][C@@H](CC)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083877 561835812 /nfs/dbraw/zinc/83/58/12/561835812.db2.gz GGZVITLYEKFQHE-GCUIZOBKSA-N 1 1 518.916 7.176 1 30 KKEFMO CN1CCN(CCC/[NH+]=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)CC1 ZINC000027085595 561836161 /nfs/dbraw/zinc/83/61/61/561836161.db2.gz VTIRVLPRRQASCS-LNQVIWEKSA-N 1 1 547.914 5.356 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/C1CC[NH+](Cc3ccccc3)CC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089041 561836953 /nfs/dbraw/zinc/83/69/53/561836953.db2.gz GECULTCENNINHU-SVTQAFEWSA-N 1 1 580.050 7.095 1 30 KKEFMO CC[NH+](CC)CCC/N=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091632 561837235 /nfs/dbraw/zinc/83/72/35/561837235.db2.gz NYBNZKGSJNJGFT-DHGRQILESA-N 1 1 542.076 5.169 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109544 561841140 /nfs/dbraw/zinc/84/11/40/561841140.db2.gz VADVJYSBKIRQSJ-DITALETJSA-N 1 1 633.811 7.000 1 30 KKEFMO CN(CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+](C)C4CCCC4)sc3cc2s1)C1CCCC1 ZINC000027110040 561841381 /nfs/dbraw/zinc/84/13/81/561841381.db2.gz YLLXYNCHXDXKTM-UHFFFAOYSA-N 1 1 500.694 5.831 1 30 KKEFMO CN(CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+](C)C4CCCC4)sc3cc2s1)C1CCCC1 ZINC000027110040 561841382 /nfs/dbraw/zinc/84/13/82/561841382.db2.gz YLLXYNCHXDXKTM-UHFFFAOYSA-N 1 1 500.694 5.831 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027327233 561853924 /nfs/dbraw/zinc/85/39/24/561853924.db2.gz SQCUQSFCCBSBQM-UHFFFAOYSA-N 1 1 611.649 5.221 1 30 KKEFMO CN(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 ZINC000027897257 561890417 /nfs/dbraw/zinc/89/04/17/561890417.db2.gz RNRVUYGVIOJTMN-IZTMMPSKSA-N 1 1 734.609 8.639 1 30 KKEFMO CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225231 561907889 /nfs/dbraw/zinc/90/78/89/561907889.db2.gz MHOBLDMCIRQQBQ-SBGPVKNESA-N 1 1 581.713 5.884 1 30 KKEFMO CC[C@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225231 561907892 /nfs/dbraw/zinc/90/78/92/561907892.db2.gz MHOBLDMCIRQQBQ-SBGPVKNESA-N 1 1 581.713 5.884 1 30 KKEFMO 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 561907912 /nfs/dbraw/zinc/90/79/12/561907912.db2.gz YFIFXXYJJRIEKS-AXPNXWCZSA-N 1 1 625.766 5.900 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000028568316 561937263 /nfs/dbraw/zinc/93/72/63/561937263.db2.gz YAIDYMXBEDHWPF-UHFFFAOYSA-N 1 1 660.906 5.748 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000028568316 561937264 /nfs/dbraw/zinc/93/72/64/561937264.db2.gz YAIDYMXBEDHWPF-UHFFFAOYSA-N 1 1 660.906 5.748 1 30 KKEFMO CCCN1c2ccccc2[C@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951575 561981704 /nfs/dbraw/zinc/98/17/04/561981704.db2.gz NIWAAOQMMJIQQE-XIFFEERXSA-N 1 1 580.758 5.019 1 30 KKEFMO CCCN1c2ccccc2[C@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951575 561981706 /nfs/dbraw/zinc/98/17/06/561981706.db2.gz NIWAAOQMMJIQQE-XIFFEERXSA-N 1 1 580.758 5.019 1 30 KKEFMO 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 562055517 /nfs/dbraw/zinc/05/55/17/562055517.db2.gz NWGYXBHPLFBXGE-LMIIYESCSA-N 1 1 534.516 6.276 1 30 KKEFMO 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 562055548 /nfs/dbraw/zinc/05/55/48/562055548.db2.gz BBCKQZTZCGMHOM-NUYCEAJWSA-N 1 1 576.553 6.046 1 30 KKEFMO CCCCCCCN(CC[N@@H+](C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330798 562055940 /nfs/dbraw/zinc/05/59/40/562055940.db2.gz VNKSKEFWZZAVHU-UHFFFAOYSA-N 1 1 605.799 8.550 1 30 KKEFMO CS(=O)(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351640 562058794 /nfs/dbraw/zinc/05/87/94/562058794.db2.gz CEAIHMRPVZRVTA-SSEXGKCCSA-N 1 1 597.568 5.742 1 30 KKEFMO CS(=O)(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351640 562058796 /nfs/dbraw/zinc/05/87/96/562058796.db2.gz CEAIHMRPVZRVTA-SSEXGKCCSA-N 1 1 597.568 5.742 1 30 KKEFMO CN1CC[NH+](CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351846 562059345 /nfs/dbraw/zinc/05/93/45/562059345.db2.gz FDFYFTBGFUDWBI-RSYZWFLXSA-N 1 1 523.512 5.306 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](CC3CC3)CC4)cc2)c1 ZINC000038157834 562069566 /nfs/dbraw/zinc/06/95/66/562069566.db2.gz LDNCQUAOPIRLNF-WJOKGBTCSA-N 1 1 544.596 7.441 1 30 KKEFMO Cc1cc2c(cc1OCCC[N@@H+]1C[C@H](C)C[C@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040891627 562082763 /nfs/dbraw/zinc/08/27/63/562082763.db2.gz HSAXWQYNUDKUQV-HDICACEKSA-N 1 1 500.672 6.097 1 30 KKEFMO CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3cc[nH+]c(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631523 560067884 /nfs/dbraw/zinc/06/78/84/560067884.db2.gz UKFHVIAWFWKYKY-VBTAUBHQSA-N 1 1 574.742 5.613 1 30 biogenic,in-vitro KKEFMO 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 562645894 /nfs/dbraw/zinc/64/58/94/562645894.db2.gz OTCSJLJCIKPFHU-KGJXWXEFSA-N 1 1 606.892 7.479 1 30 KKEFMO CCCCCCCCCCCCCCCC[C@@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100526 562645930 /nfs/dbraw/zinc/64/59/30/562645930.db2.gz OUZBWMKMLDXBMK-UUWRZZSWSA-N 1 1 546.884 8.725 1 30 KKEFMO O=C1C(=Cc2ccc(-c3ccc4ccccc4c3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000043379949 562648153 /nfs/dbraw/zinc/64/81/53/562648153.db2.gz JTTHZULLRRHFEW-VUJLNTCWSA-N 1 1 555.674 6.039 1 30 KKEFMO 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 562655115 /nfs/dbraw/zinc/65/51/15/562655115.db2.gz NDDILJOFOANMKC-GJTAXJSXSA-N 1 1 507.744 5.440 1 30 KKEFMO CN1C/C(=C\c2ccc(-c3cccs3)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(-c3cccs3)cc1)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000044359532 562655509 /nfs/dbraw/zinc/65/55/09/562655509.db2.gz ZKTIIMPRWRTMDY-MOMXRPLASA-N 1 1 627.835 7.605 1 30 KKEFMO CN1C/C(=C\c2ccc(-c3cccs3)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(-c3cccs3)cc1)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000044359532 562655510 /nfs/dbraw/zinc/65/55/10/562655510.db2.gz ZKTIIMPRWRTMDY-MOMXRPLASA-N 1 1 627.835 7.605 1 30 KKEFMO N#Cc1cccc(-c2cccc(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)c1 ZINC000045167771 562658091 /nfs/dbraw/zinc/65/80/91/562658091.db2.gz OPSYTPRTQCKNFF-UHFFFAOYSA-N 1 1 502.662 5.876 1 30 KKEFMO 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 562666404 /nfs/dbraw/zinc/66/64/04/562666404.db2.gz SDLOVUWTWAVTPL-ONNFQVAWSA-N 1 1 535.532 6.485 1 30 KKEFMO CCCCCCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH+]1CCN(C)CC1)C2=O ZINC000049761905 562676221 /nfs/dbraw/zinc/67/62/21/562676221.db2.gz ZFSDCFXXDBECLI-UHFFFAOYSA-N 1 1 520.762 6.406 1 30 KKEFMO C[C@@H](O[C@H]1CN2C(=O)C[C@H]([NH2+]Cc3cc[nH]n3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780236 562681433 /nfs/dbraw/zinc/68/14/33/562681433.db2.gz FZWPLYNQCHPQID-GIKVAJLCSA-N 1 1 570.509 5.589 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000049908183 562693475 /nfs/dbraw/zinc/69/34/75/562693475.db2.gz KXOHHDDZONFBFK-USYZEHPZSA-N 1 1 716.973 12.732 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000049908183 562693476 /nfs/dbraw/zinc/69/34/76/562693476.db2.gz KXOHHDDZONFBFK-USYZEHPZSA-N 1 1 716.973 12.732 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000058592675 562700632 /nfs/dbraw/zinc/70/06/32/562700632.db2.gz IKLNNURAIFQORE-AREMUKBSSA-N 1 1 676.377 6.381 1 30 KKEFMO 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 562699983 /nfs/dbraw/zinc/69/99/83/562699983.db2.gz BCFFSQJVHOEAAU-MWSYKCOMSA-N 1 1 598.134 6.260 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@H+](C)CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000058592259 562700560 /nfs/dbraw/zinc/70/05/60/562700560.db2.gz XCZSSXHURZNHDW-RUZDIDTESA-N 1 1 662.350 5.991 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCc2cc(I)c(O)c(I)c2)C(C)C)cc1OC ZINC000058592259 562700561 /nfs/dbraw/zinc/70/05/61/562700561.db2.gz XCZSSXHURZNHDW-RUZDIDTESA-N 1 1 662.350 5.991 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000058685508 562701554 /nfs/dbraw/zinc/70/15/54/562701554.db2.gz WJCKGSXDUATLFL-GMAHTHKFSA-N 1 1 587.578 5.719 1 30 KKEFMO COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C[NH+]5CCOCC5)cc4)ccc3n2C)cc1 ZINC000061949552 562704285 /nfs/dbraw/zinc/70/42/85/562704285.db2.gz JDQZJDUGJLRJPG-UHFFFAOYSA-N 1 1 518.682 6.814 3 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064361631 562704804 /nfs/dbraw/zinc/70/48/04/562704804.db2.gz GHATZJIMAAYKNO-SANMLTNESA-N 1 1 550.481 5.776 1 30 KKEFMO 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)C[NH3+] ZINC000064513648 562706429 /nfs/dbraw/zinc/70/64/29/562706429.db2.gz JCXQWUFTNMMEEC-HHWJBJDSSA-N 1 1 617.871 7.581 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124479 562712689 /nfs/dbraw/zinc/71/26/89/562712689.db2.gz SUOZBBBDQJWKHX-CWEHZJIWSA-N 1 1 533.720 5.795 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124479 562712690 /nfs/dbraw/zinc/71/26/90/562712690.db2.gz SUOZBBBDQJWKHX-CWEHZJIWSA-N 1 1 533.720 5.795 1 30 KKEFMO CCCCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107739 562721346 /nfs/dbraw/zinc/72/13/46/562721346.db2.gz DFLVXZWFNWCDIQ-XIFFEERXSA-N 1 1 596.767 6.126 1 30 KKEFMO CCCCCCCC[NH+](CCCCCCCC)Cc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)ccc1O ZINC000072116766 562723189 /nfs/dbraw/zinc/72/31/89/562723189.db2.gz HFEJZECCHCCTPU-UHFFFAOYSA-N 1 1 604.279 11.022 1 30 KKEFMO O=C(Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000072172321 562730681 /nfs/dbraw/zinc/73/06/81/562730681.db2.gz JZZQPPJTXUHVHK-MUUNZHRXSA-N 1 1 654.562 5.556 1 30 KKEFMO C=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)C[N@H+]1C2 ZINC000082140607 562739497 /nfs/dbraw/zinc/73/94/97/562739497.db2.gz UTFCQQAIHHBQRA-GXCFLFNOSA-N 1 1 672.778 5.910 1 30 KKEFMO C=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)C[N@@H+]1C2 ZINC000082140607 562739498 /nfs/dbraw/zinc/73/94/98/562739498.db2.gz UTFCQQAIHHBQRA-GXCFLFNOSA-N 1 1 672.778 5.910 1 30 KKEFMO C=CCOc1cccc2c1[C@@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)C[N@H+]1C2 ZINC000082150576 562739831 /nfs/dbraw/zinc/73/98/31/562739831.db2.gz UTFCQQAIHHBQRA-MISQFGSZSA-N 1 1 672.778 5.910 1 30 KKEFMO C=CCOc1cccc2c1[C@@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)C[N@@H+]1C2 ZINC000082150576 562739832 /nfs/dbraw/zinc/73/98/32/562739832.db2.gz UTFCQQAIHHBQRA-MISQFGSZSA-N 1 1 672.778 5.910 1 30 KKEFMO CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095597867 562777294 /nfs/dbraw/zinc/77/72/94/562777294.db2.gz XXSQRHMSXRRFQG-UHFFFAOYSA-N 1 1 721.755 5.433 1 30 KKEFMO CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC[N@@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612137 562785297 /nfs/dbraw/zinc/78/52/97/562785297.db2.gz PDCSYBRMRYSJDP-VEIHGDIGSA-N 1 1 764.396 8.481 1 30 KKEFMO CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC[N@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612137 562785298 /nfs/dbraw/zinc/78/52/98/562785298.db2.gz PDCSYBRMRYSJDP-VEIHGDIGSA-N 1 1 764.396 8.481 1 30 KKEFMO CN(C)c1cccc2c1cccc2S(=O)(=O)n1c2ccccc2c(/C=N/N2CC[NH+](C)CC2)c1-c1ccccc1 ZINC000096917781 562801329 /nfs/dbraw/zinc/80/13/29/562801329.db2.gz QXWPFTKGGUFTQA-GZZLJNBRSA-N 1 1 551.716 5.346 1 30 KKEFMO CC/C(=C(\c1ccccc1)c1ccc(OCC[N@@H+](C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1 ZINC000096927919 562802714 /nfs/dbraw/zinc/80/27/14/562802714.db2.gz QMIYTBVVEXLKCW-CUXNAULPSA-N 1 1 633.833 8.351 1 30 KKEFMO CC/C(=C(\c1ccccc1)c1ccc(OCC[N@@H+](C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1 ZINC000096927918 562802724 /nfs/dbraw/zinc/80/27/24/562802724.db2.gz NIPBEOJRUSKLGA-CUXNAULPSA-N 1 1 643.832 7.891 1 30 KKEFMO C[N@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934231 562803780 /nfs/dbraw/zinc/80/37/80/562803780.db2.gz FHSMBFAPMJHJCO-AUUKXRFLSA-N 1 1 559.757 5.193 1 30 KKEFMO 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 562808841 /nfs/dbraw/zinc/80/88/41/562808841.db2.gz IYUIEIUSJIXZIL-NOTUOJBMSA-N 1 1 532.582 5.517 1 30 KKEFMO C=C(C)N1c2ccccc2S[C@@H]1c1cc(OC)ccc1OCCC[N@@H+](C)CCOc1ccc2c(c1)OCO2 ZINC000101640875 562811454 /nfs/dbraw/zinc/81/14/54/562811454.db2.gz LUCNJYCJDPSOOJ-SSEXGKCCSA-N 1 1 534.678 6.348 1 30 KKEFMO C=CCn1c(C)nc2ccc(Nc3nc(Nc4ccc5c(c4)[nH+]c(C)n5CC=C)nc4ccccc43)cc21 ZINC000103260273 562821180 /nfs/dbraw/zinc/82/11/80/562821180.db2.gz BDOCUEXZFMDKTJ-UHFFFAOYSA-N 1 1 500.610 6.805 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260897 562821317 /nfs/dbraw/zinc/82/13/17/562821317.db2.gz YIQGIPHCFFIJQN-RLKYIGPZSA-N 1 1 572.492 5.537 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260897 562821318 /nfs/dbraw/zinc/82/13/18/562821318.db2.gz YIQGIPHCFFIJQN-RLKYIGPZSA-N 1 1 572.492 5.537 1 30 KKEFMO N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CC[NH+]4CCOCC4)cc3)c2)c1 ZINC000113582913 562826640 /nfs/dbraw/zinc/82/66/40/562826640.db2.gz FBJKWJZGJWURAL-GDLZYMKVSA-N 1 1 523.637 5.054 1 30 KKEFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)C34C[C@H]5C[C@@H](C3)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C5)C4)CC2)nc1 ZINC000142950323 562834445 /nfs/dbraw/zinc/83/44/45/562834445.db2.gz KLRNAVFHYDLHNI-YOTRHBAISA-N 1 1 549.575 5.933 1 30 KKEFMO Cc1cc(C)c(-c2nc3c([nH]2)C[N@H+](C(C)C)CC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150045298 562842851 /nfs/dbraw/zinc/84/28/51/562842851.db2.gz HQTSEZUIQBBGFQ-UHFFFAOYSA-N 1 1 509.698 6.087 1 30 KKEFMO CC[NH+](CCCCCCNC1=C(Br)C(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC ZINC000150541851 562844236 /nfs/dbraw/zinc/84/42/36/562844236.db2.gz UNBNSDOHDINFJF-UHFFFAOYSA-N 1 1 790.682 7.713 1 30 KKEFMO 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 562844371 /nfs/dbraw/zinc/84/43/71/562844371.db2.gz WGGALJABDXBZJI-NBBABEDMSA-N 1 1 656.765 6.074 1 30 KKEFMO O[C@@H](C[NH+](C[C@H](O)C(F)(F)F)CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000164604548 562849667 /nfs/dbraw/zinc/84/96/67/562849667.db2.gz BLYMRZJGKWXSTD-ZEQRLZLVSA-N 1 1 679.498 7.161 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309609 562854371 /nfs/dbraw/zinc/85/43/71/562854371.db2.gz FDWOLTHUFQZGIU-DARPEHSRSA-N 1 1 654.598 9.102 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309604 562854387 /nfs/dbraw/zinc/85/43/87/562854387.db2.gz BLXYPAPOSRJMOO-WJTDDFOZSA-N 1 1 620.153 8.448 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Cl)cc2)cc1 ZINC000169309602 562854397 /nfs/dbraw/zinc/85/43/97/562854397.db2.gz VCGFCBSSJGICRB-UHFFFAOYSA-N 1 1 600.550 8.924 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309593 562854418 /nfs/dbraw/zinc/85/44/18/562854418.db2.gz YDTRHFABVNPHPT-UHFFFAOYSA-N 1 1 566.105 8.271 1 30 KKEFMO Clc1ccc2c(NCCN=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309933 562854507 /nfs/dbraw/zinc/85/45/07/562854507.db2.gz WYUUDUMFRDYXHS-UHFFFAOYSA-N 1 1 576.915 8.789 1 30 KKEFMO Clc1cccc(NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309937 562854519 /nfs/dbraw/zinc/85/45/19/562854519.db2.gz OTPSPPMNHMIGDM-UHFFFAOYSA-N 1 1 625.387 9.832 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309963 562854572 /nfs/dbraw/zinc/85/45/72/562854572.db2.gz IKJKKIWJOFPUNM-DARPEHSRSA-N 1 1 654.598 9.102 1 30 KKEFMO C[N@@H+](CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000169311262 562855079 /nfs/dbraw/zinc/85/50/79/562855079.db2.gz FAGPUVVORNQRKF-LHXZUMEBSA-N 1 1 505.637 7.301 1 30 KKEFMO C[N@@H+](CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000169311260 562855117 /nfs/dbraw/zinc/85/51/17/562855117.db2.gz FAGPUVVORNQRKF-YDYNHKSESA-N 1 1 505.637 7.301 1 30 KKEFMO CCCCCCCCN(C)/C=N/c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C/N(C)CCCCCCCC)cc1C2=O ZINC000169319745 562856295 /nfs/dbraw/zinc/85/62/95/562856295.db2.gz NPFQLMBCJKQASB-DKKRNIPZSA-N 1 1 544.784 8.366 1 30 KKEFMO 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 562858634 /nfs/dbraw/zinc/85/86/34/562858634.db2.gz WBCMQHJYTWOLHI-URXFXBBRSA-N 1 1 525.024 5.726 1 30 KKEFMO COCCOCCOCCOC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000204972851 562874662 /nfs/dbraw/zinc/87/46/62/562874662.db2.gz JJVQHNMPMNBSOH-ABYKZNCSSA-N 1 1 836.713 7.188 1 30 KKEFMO 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 562879337 /nfs/dbraw/zinc/87/93/37/562879337.db2.gz SPHHBGXKDZMAIZ-JWNTYJGQSA-N 1 1 500.569 5.242 1 30 KKEFMO COCCOCCNC(=O)O[C@@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000224040115 562880201 /nfs/dbraw/zinc/88/02/01/562880201.db2.gz IODHMFRKMBFPPX-TUXSEUNSSA-N 1 1 805.703 7.133 1 30 KKEFMO CCN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000299845736 562889546 /nfs/dbraw/zinc/88/95/46/562889546.db2.gz UZBUAIXFYOARAA-IWWWZYECSA-N 1 1 752.960 6.331 1 30 KKEFMO CCN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000299845736 562889547 /nfs/dbraw/zinc/88/95/47/562889547.db2.gz UZBUAIXFYOARAA-IWWWZYECSA-N 1 1 752.960 6.331 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000653700691 562907315 /nfs/dbraw/zinc/90/73/15/562907315.db2.gz DSEXYMAPPGITOD-UHFFFAOYSA-N 1 1 651.773 5.427 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000653700691 562907316 /nfs/dbraw/zinc/90/73/16/562907316.db2.gz DSEXYMAPPGITOD-UHFFFAOYSA-N 1 1 651.773 5.427 1 30 KKEFMO 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 ZINC000653846646 562915247 /nfs/dbraw/zinc/91/52/47/562915247.db2.gz YURQYVLOLVWXOA-QSCAOHDJSA-N 1 1 614.590 6.530 1 30 KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4ccc(C(N)[NH3+])cc4CC[C@@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629763 565162091 /nfs/dbraw/zinc/16/20/91/565162091.db2.gz HISGJJARLQVDJO-LPUFFPABSA-N 1 1 648.824 6.965 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2cnc(N)cc2CCc2ccccc2)CCCC1 ZINC000085630565 565163065 /nfs/dbraw/zinc/16/30/65/565163065.db2.gz YMZGNKVNBYVAKT-VFAHUECZSA-N 1 1 625.854 7.272 1 30 biogenic,in-vitro KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc5c(cc43)C=CN[C@H]5[NH3+])c2)c1 ZINC000150349225 565202504 /nfs/dbraw/zinc/20/25/04/565202504.db2.gz HJNCNRAZLJSQFU-GSVQZYIDSA-N 1 1 682.841 7.315 1 30 biogenic,in-vitro KKEFMO CC[C@@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351611 571851082 /nfs/dbraw/zinc/85/10/82/571851082.db2.gz YDFMRHVTUVJMHS-BFCMDLCQSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499380 574413101 /nfs/dbraw/zinc/41/31/01/574413101.db2.gz YTPWZBXRZAQHQB-YTQRKGIRSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4[NH3+])c2)c1 ZINC000085629826 291922246 /nfs/dbraw/zinc/92/22/46/291922246.db2.gz OKFXQBNHALOZSY-WNYZZIKZSA-N 1 1 648.824 6.979 1 30 biogenic,in-vitro KKEFMO CC(=O)N[C@@H]1CC[N@@H+](CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1 ZINC000003979954 561692359 /nfs/dbraw/zinc/69/23/59/561692359.db2.gz JGPFRAZKWWKZBV-AREMUKBSSA-N 1 1 548.062 6.047 1 30 KKEFMO C[C@@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C[C@H](C)N1 ZINC000013581452 561720074 /nfs/dbraw/zinc/72/00/74/561720074.db2.gz QDDPPGFVMRPNTQ-BGYRXZFFSA-N 1 1 530.544 5.749 1 30 KKEFMO 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 561722110 /nfs/dbraw/zinc/72/21/10/561722110.db2.gz HQHBDTOJHLOXRD-HSZRJFAPSA-N 1 1 512.507 5.488 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000013646417 561722568 /nfs/dbraw/zinc/72/25/68/561722568.db2.gz KMSYVNUQWIRJRE-FSGOGVSDSA-N 1 1 522.601 6.075 1 30 KKEFMO C[N@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCc1ccccc1 ZINC000013821735 561732764 /nfs/dbraw/zinc/73/27/64/561732764.db2.gz OCYIIETVNTZPRR-UHFFFAOYSA-N 1 1 501.761 6.447 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CC[C@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825005 561732887 /nfs/dbraw/zinc/73/28/87/561732887.db2.gz UOQLSPFWTCFDKF-VWLOTQADSA-N 1 1 504.577 5.777 1 30 KKEFMO O=C(N[C@@H]1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000013832715 561733715 /nfs/dbraw/zinc/73/37/15/561733715.db2.gz DQUWHEDLZKSAKF-IOWSJCHKSA-N 1 1 529.773 5.162 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccsc4C[NH+]4CCOCC4)ccc32)c(Cl)cc1Cl ZINC000014945316 561743037 /nfs/dbraw/zinc/74/30/37/561743037.db2.gz CHGLAMGWYPLNGB-UHFFFAOYSA-N 1 1 525.461 6.726 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947448 561744901 /nfs/dbraw/zinc/74/49/01/561744901.db2.gz HRPDJVVNKMLFLZ-UHFFFAOYSA-N 1 1 558.719 7.686 1 30 KKEFMO 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 561756677 /nfs/dbraw/zinc/75/66/77/561756677.db2.gz KXRSPKFRCJVEGW-FGTIVYAPSA-N 1 1 610.723 9.933 3 30 KKEFMO CCN1CC[NH+](CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1 ZINC000022447249 561759013 /nfs/dbraw/zinc/75/90/13/561759013.db2.gz AXHWESODWDIJCC-UHFFFAOYSA-N 1 1 592.169 5.803 1 30 KKEFMO CCCCCCCCNC(=O)Nc1nc2nc(NCCC[NH+]3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl ZINC000023357751 561761529 /nfs/dbraw/zinc/76/15/29/561761529.db2.gz BGVUHUGORDBBDW-UHFFFAOYSA-N 1 1 601.627 6.530 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@@H](C)[N@H+](C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357810 561761737 /nfs/dbraw/zinc/76/17/37/561761737.db2.gz UZWNDXWGPCUGGI-HDICACEKSA-N 1 1 558.510 5.967 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@H+]4C[C@@H](C)N(C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357810 561761738 /nfs/dbraw/zinc/76/17/38/561761738.db2.gz UZWNDXWGPCUGGI-HDICACEKSA-N 1 1 558.510 5.967 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@@H+]4C[C@@H](C)N(C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357810 561761739 /nfs/dbraw/zinc/76/17/39/561761739.db2.gz UZWNDXWGPCUGGI-HDICACEKSA-N 1 1 558.510 5.967 1 30 KKEFMO C[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1 ZINC000023357850 561761827 /nfs/dbraw/zinc/76/18/27/561761827.db2.gz PIGBGWFSVCHGQW-UHFFFAOYSA-N 1 1 531.685 7.118 1 30 KKEFMO CCOc1cc(Nc2c3sc(-c4ccc(CN5CC[NH+](C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357847 561761842 /nfs/dbraw/zinc/76/18/42/561761842.db2.gz AMSBWVVADGVSAJ-UHFFFAOYSA-N 1 1 552.531 7.031 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](C)CC5)o4)ccc32)c(Cl)cc1Cl ZINC000023358245 561761924 /nfs/dbraw/zinc/76/19/24/561761924.db2.gz OFEUTPUQWISIIW-UHFFFAOYSA-N 1 1 522.436 6.173 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCN(C)CC5)o4)ccc32)c(Cl)cc1Cl ZINC000023358245 561761926 /nfs/dbraw/zinc/76/19/26/561761926.db2.gz OFEUTPUQWISIIW-UHFFFAOYSA-N 1 1 522.436 6.173 1 30 KKEFMO Cc1ccc(C2(c3ccc(C)cc3)CC(=S)N(CCC[NH+]3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1 ZINC000026146879 561767328 /nfs/dbraw/zinc/76/73/28/561767328.db2.gz IEMRAOUETYELPW-UHFFFAOYSA-N 1 1 556.175 6.750 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263623 561775913 /nfs/dbraw/zinc/77/59/13/561775913.db2.gz IHQOGGCMRWUGRD-BHVANESWSA-N 1 1 602.841 8.330 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267122 561776593 /nfs/dbraw/zinc/77/65/93/561776593.db2.gz NZMGWSPYAYXUTJ-JGCGQSQUSA-N 1 1 546.733 6.856 1 30 KKEFMO COc1ccc([C@@](C#N)(CC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273093 561777556 /nfs/dbraw/zinc/77/75/56/561777556.db2.gz SIHGUEMTKSDVOP-PMERELPUSA-N 1 1 518.679 5.989 1 30 KKEFMO COc1ccc([C@@](C#N)(CC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273093 561777559 /nfs/dbraw/zinc/77/75/59/561777559.db2.gz SIHGUEMTKSDVOP-PMERELPUSA-N 1 1 518.679 5.989 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273434 561777629 /nfs/dbraw/zinc/77/76/29/561777629.db2.gz FSXYFNIZWAGZKI-UMSFTDKQSA-N 1 1 574.787 7.549 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@@H]([NH+](C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388061 561784897 /nfs/dbraw/zinc/78/48/97/561784897.db2.gz ZCXLYGVZLHNYBD-AOFYLMAESA-N 1 1 740.617 6.504 1 30 KKEFMO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082221 561835277 /nfs/dbraw/zinc/83/52/77/561835277.db2.gz RHJRWDUJIKPFRW-GZXGWUJQSA-N 1 1 664.851 5.236 1 30 KKEFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082221 561835280 /nfs/dbraw/zinc/83/52/80/561835280.db2.gz RHJRWDUJIKPFRW-GZXGWUJQSA-N 1 1 664.851 5.236 1 30 KKEFMO Cc1[nH+]cc(CN(Cc2ccc(C#N)cc2)c2ccc(S(=O)(=O)c3ccccc3)cc2)n1Cc1ccc(C#N)cc1 ZINC000026972885 561830601 /nfs/dbraw/zinc/83/06/01/561830601.db2.gz JKHCIHSDGLSQJC-UHFFFAOYSA-N 1 1 557.679 6.023 1 30 KKEFMO CC[N@@H+](CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083151 561835556 /nfs/dbraw/zinc/83/55/56/561835556.db2.gz HLSOCNWUFYVZPH-ZWGGWCRMSA-N 1 1 550.914 5.811 1 30 KKEFMO CN(C)CCC/[NH+]=C1\C[C@@H](c2ccc(C3CCCCC3)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086544 561836446 /nfs/dbraw/zinc/83/64/46/561836446.db2.gz CLPLBSVGTWCRQV-TUAZGVTNSA-N 1 1 506.090 6.411 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089588 561837110 /nfs/dbraw/zinc/83/71/10/561837110.db2.gz BOZCQXZOPVZRKG-OCSYKJHCSA-N 1 1 517.979 5.916 1 30 KKEFMO CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(Br)c2s1 ZINC000027181825 561841898 /nfs/dbraw/zinc/84/18/98/561841898.db2.gz VZDPIIIAPBGJLE-UHFFFAOYSA-N 1 1 527.514 5.528 1 30 KKEFMO C[C@@H](O[C@H]1OCCN(Cc2n[nH]nc2C[NH+]2CCCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027424617 561858304 /nfs/dbraw/zinc/85/83/04/561858304.db2.gz QZCMEGCLHDHJRZ-CXAHNHKCSA-N 1 1 601.567 6.255 1 30 KKEFMO 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 561880182 /nfs/dbraw/zinc/88/01/82/561880182.db2.gz JDHACWXTMJXQFV-UETOGOEVSA-N 1 1 514.626 5.247 1 30 KKEFMO 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 561896812 /nfs/dbraw/zinc/89/68/12/561896812.db2.gz WSCADJXHCWOAEO-XSKWXTHNSA-N 1 1 696.752 8.065 1 30 KKEFMO CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225241 561907943 /nfs/dbraw/zinc/90/79/43/561907943.db2.gz MHOBLDMCIRQQBQ-ZZPXFYEVSA-N 1 1 581.713 5.884 1 30 KKEFMO CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225241 561907945 /nfs/dbraw/zinc/90/79/45/561907945.db2.gz MHOBLDMCIRQQBQ-ZZPXFYEVSA-N 1 1 581.713 5.884 1 30 KKEFMO O=C(C=NNc1ccnc2cc(Cl)ccc21)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028375631 561919253 /nfs/dbraw/zinc/91/92/53/561919253.db2.gz CLJMFHLSSKFRLA-FABQOPTDSA-N 1 1 523.468 6.666 1 30 KKEFMO 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 561945658 /nfs/dbraw/zinc/94/56/58/561945658.db2.gz LCXMUFWBRWQQGK-WWSYRUKPSA-N 1 1 509.069 6.569 1 30 KKEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712552 561953242 /nfs/dbraw/zinc/95/32/42/561953242.db2.gz WEXREUANGPXCPE-DSOJPOTOSA-N 1 1 608.693 5.596 1 30 KKEFMO CCCN(CCOc1cccc(C[N@@H+](CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1 ZINC000028764220 561959071 /nfs/dbraw/zinc/95/90/71/561959071.db2.gz MYKWNGXCGIAQPE-CSKARUKUSA-N 1 1 502.746 5.655 1 30 KKEFMO CCCCN1c2ccccc2[C@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951583 561981640 /nfs/dbraw/zinc/98/16/40/561981640.db2.gz PYJYSZJNKRTPIY-UMSFTDKQSA-N 1 1 594.785 5.409 1 30 KKEFMO CCCCN1c2ccccc2[C@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951583 561981642 /nfs/dbraw/zinc/98/16/42/561981642.db2.gz PYJYSZJNKRTPIY-UMSFTDKQSA-N 1 1 594.785 5.409 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(CCc2ccccc2)cc1 ZINC000029210633 562005685 /nfs/dbraw/zinc/00/56/85/562005685.db2.gz UDXWFLNFPZDWSV-UHFFFAOYSA-N 1 1 522.649 5.745 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)COCc1ccco1 ZINC000034149295 562038330 /nfs/dbraw/zinc/03/83/30/562038330.db2.gz RUUFDFCYQIPWGE-XPVDCPGKSA-N 1 1 525.649 5.727 1 30 KKEFMO CN1CC[NH+](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 562058559 /nfs/dbraw/zinc/05/85/59/562058559.db2.gz TYOANFVHNMSYDC-KODFZCBSSA-N 1 1 561.599 5.447 1 30 KKEFMO 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 562065869 /nfs/dbraw/zinc/06/58/69/562065869.db2.gz DYZHVOPXDKUAEV-SISPYIJRSA-N 1 1 611.739 5.765 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH+](Cc3ccccc3)CC4)cc2)c1 ZINC000038157831 562069627 /nfs/dbraw/zinc/06/96/27/562069627.db2.gz NHYLZUCRHZRFCY-UUWRZZSWSA-N 1 1 580.629 8.232 1 30 KKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](Cc2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000042807432 562090179 /nfs/dbraw/zinc/09/01/79/562090179.db2.gz CBYWKTFJGOXKTB-NSOVKSMOSA-N 1 1 503.797 6.816 1 30 KKEFMO CCCCCCCCCCCCN1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000043100108 562645889 /nfs/dbraw/zinc/64/58/89/562645889.db2.gz JKZJNAOGFYCHQT-UHFFFAOYSA-N 1 1 524.838 8.063 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000043101121 562645941 /nfs/dbraw/zinc/64/59/41/562645941.db2.gz XOPZOYJMGKQERZ-XUBXQQAOSA-N 1 1 608.908 7.703 1 30 KKEFMO Cc1ccc(-c2nc3cc(C(=O)NC4CCC([N@H+]5CCCc6ccc(C#N)cc6C5)CC4)ccc3[nH]2)cc1 ZINC000045188508 562658323 /nfs/dbraw/zinc/65/83/23/562658323.db2.gz FOSCGJXPBYPDHN-UHFFFAOYSA-N 1 1 503.650 5.899 1 30 KKEFMO C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCC[NH+]4CCCCC4)cc3C2=O)cc1 ZINC000045358949 562662022 /nfs/dbraw/zinc/66/20/22/562662022.db2.gz ZZRZJQCUHYDGJB-DFKUXCBWSA-N 1 1 508.706 6.786 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCC[NH+]4CCCCC4)cc3C2=O)cc1 ZINC000045358949 562662023 /nfs/dbraw/zinc/66/20/23/562662023.db2.gz ZZRZJQCUHYDGJB-DFKUXCBWSA-N 1 1 508.706 6.786 1 30 KKEFMO CCC[N@@H+](CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)[C@@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000045498783 562662827 /nfs/dbraw/zinc/66/28/27/562662827.db2.gz VZFYQAAXSLVYIL-UUWRZZSWSA-N 1 1 514.717 7.635 1 30 in-vitro KKEFMO CCOc1cc(CC)ccc1C1CCN(CC[NH+]2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049605533 562665999 /nfs/dbraw/zinc/66/59/99/562665999.db2.gz XIEYEEJGLDSCGQ-UHFFFAOYSA-N 1 1 564.774 6.260 1 30 KKEFMO Cc1cc(OCCC[N@@H+]2CCCC[C@H]2C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049626273 562667094 /nfs/dbraw/zinc/66/70/94/562667094.db2.gz TZLFDBMYRJBFKW-JOCHJYFZSA-N 1 1 594.539 7.065 1 30 KKEFMO N#Cc1ccc(/C=C/C(=O)NCCCCC[N@@H+]2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000049710177 562671555 /nfs/dbraw/zinc/67/15/55/562671555.db2.gz XLMXACASIFTDQQ-FMIVXFBMSA-N 1 1 562.036 5.770 1 30 KKEFMO COC(=O)CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CC(=O)CCC[N@@H+]6[C@H]34)C5)c21 ZINC000049722672 562672398 /nfs/dbraw/zinc/67/23/98/562672398.db2.gz OAKXOCKVQUIGSF-BUPWABOPSA-N 1 1 676.902 6.852 1 30 KKEFMO COC(=O)CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CC(=O)CCC[N@H+]6[C@H]34)C5)c21 ZINC000049722672 562672399 /nfs/dbraw/zinc/67/23/99/562672399.db2.gz OAKXOCKVQUIGSF-BUPWABOPSA-N 1 1 676.902 6.852 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000049756509 562675051 /nfs/dbraw/zinc/67/50/51/562675051.db2.gz KJVQFYJJMRSIAM-RXCVRYRWSA-N 1 1 713.879 7.566 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000049756509 562675052 /nfs/dbraw/zinc/67/50/52/562675052.db2.gz KJVQFYJJMRSIAM-RXCVRYRWSA-N 1 1 713.879 7.566 1 30 KKEFMO C[NH+]1CCN(CCCC#Cc2cnn3c2nccc3-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000049775124 562678890 /nfs/dbraw/zinc/67/88/90/562678890.db2.gz YIICPBQWCOBAJU-UHFFFAOYSA-N 1 1 546.597 5.047 1 30 KKEFMO 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 562682398 /nfs/dbraw/zinc/68/23/98/562682398.db2.gz LRJYGHMKTIYPPQ-MWTPLJDYSA-N 1 1 624.641 8.065 1 30 KKEFMO COc1ccc([C@](C#N)(CCCN(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)[NH2+]C2(C)C)C(C)C)cc1OC ZINC000049793604 562685015 /nfs/dbraw/zinc/68/50/15/562685015.db2.gz OJBLWTBFVWJEGT-DHUJRADRSA-N 1 1 561.811 6.850 1 30 KKEFMO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(C#N)cc3Cl)CC2)ncc1Br ZINC000053242624 562696733 /nfs/dbraw/zinc/69/67/33/562696733.db2.gz ZDAFGILEEKZUGC-UHFFFAOYSA-N 1 1 551.876 6.122 1 30 KKEFMO 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 562698684 /nfs/dbraw/zinc/69/86/84/562698684.db2.gz KIUXAFWJYVVELR-JPYHZWLXSA-N 1 1 556.097 6.489 1 30 KKEFMO CC(=O)N1CCC(C(=O)N2CCC([NH+]3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(C)c(C#N)c6c5)c4)CC3)CC2)CC1 ZINC000058548686 562699159 /nfs/dbraw/zinc/69/91/59/562699159.db2.gz VZZXOQUODUARRT-UHFFFAOYSA-N 1 1 657.819 5.084 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)Cc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000058584059 562700231 /nfs/dbraw/zinc/70/02/31/562700231.db2.gz SPNOGNDTROPOFG-XMMPIXPASA-N 1 1 522.427 5.344 1 30 KKEFMO 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 562701216 /nfs/dbraw/zinc/70/12/16/562701216.db2.gz DSVBYGCIHQONRH-ZXSCSJPZSA-N 1 1 586.123 6.116 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2ccc(O)c(I)c2)C(C)C)cc1OC ZINC000064373403 562704836 /nfs/dbraw/zinc/70/48/36/562704836.db2.gz DYJOGFWIUSUXOK-VWLOTQADSA-N 1 1 536.454 5.386 1 30 KKEFMO 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 562704988 /nfs/dbraw/zinc/70/49/88/562704988.db2.gz NFQYIJFUVNMCIC-YZIKFRCASA-N 1 1 511.041 5.152 1 30 KKEFMO COc1ccc(C(=O)/C=C/c2ccc(OCCNc3cc[nH+]c4cc(Cl)ccc34)c(OC)c2)c(OC)c1 ZINC000071318684 562718596 /nfs/dbraw/zinc/71/85/96/562718596.db2.gz VYJNASJFYAWLDT-ONNFQVAWSA-N 1 1 518.997 6.301 1 30 KKEFMO N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000072118300 562723503 /nfs/dbraw/zinc/72/35/03/562723503.db2.gz UJBVMVRSMCJCSB-UHFFFAOYSA-N 1 1 582.590 6.168 1 30 KKEFMO O=C(Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000072172322 562730687 /nfs/dbraw/zinc/73/06/87/562730687.db2.gz JZZQPPJTXUHVHK-NDEPHWFRSA-N 1 1 654.562 5.556 1 30 KKEFMO CC(C)(C)OC(=O)N[C@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000095550455 562760180 /nfs/dbraw/zinc/76/01/80/562760180.db2.gz HYJPZDPATAQIEB-UUWRZZSWSA-N 1 1 778.017 9.213 1 30 KKEFMO COc1cc([C@@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095559352 562762691 /nfs/dbraw/zinc/76/26/91/562762691.db2.gz PMYMJPKVSQYYHQ-VXKWHMMOSA-N 1 1 510.974 5.489 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000095588824 562774732 /nfs/dbraw/zinc/77/47/32/562774732.db2.gz ZXNYKJWIZZJZPB-UEJDYGPVSA-N 1 1 543.667 5.287 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000095588824 562774733 /nfs/dbraw/zinc/77/47/33/562774733.db2.gz ZXNYKJWIZZJZPB-UEJDYGPVSA-N 1 1 543.667 5.287 1 30 KKEFMO 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 562794200 /nfs/dbraw/zinc/79/42/00/562794200.db2.gz HGDZQOURAWKDMV-JESSNVPPSA-N 1 1 566.745 7.085 1 30 KKEFMO 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 562794236 /nfs/dbraw/zinc/79/42/36/562794236.db2.gz FJURISNDHMTSAF-KTXSZLMTSA-N 1 1 566.745 7.085 1 30 KKEFMO C=C(C)[C@@H]1CC[C@]2(COC(=O)[C@H](C)[NH3+])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 ZINC000096901931 562797214 /nfs/dbraw/zinc/79/72/14/562797214.db2.gz PROFDPQJYQNSCQ-FDMNIFTBSA-N 1 1 513.807 6.895 1 30 KKEFMO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](CC1CCCCC1)C2 ZINC000096913670 562800332 /nfs/dbraw/zinc/80/03/32/562800332.db2.gz GXJRZHPIKCATRC-UHFFFAOYSA-N 1 1 597.590 5.138 1 30 KKEFMO C[NH+]1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2-c2ccccc2)CC1 ZINC000096921205 562801343 /nfs/dbraw/zinc/80/13/43/562801343.db2.gz FETFZBQDTPDILQ-ZCTHSVRISA-N 1 1 542.583 5.025 1 30 KKEFMO Cc1c(/C=N/N2CC[NH+](C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000096921218 562801385 /nfs/dbraw/zinc/80/13/85/562801385.db2.gz MVSCVWRZHWNMNW-VUTHCHCSSA-N 1 1 507.059 5.088 1 30 KKEFMO O=C1C=C(NCCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCCNc1ccnc2cc(Cl)ccc21 ZINC000102247156 562813003 /nfs/dbraw/zinc/81/30/03/562813003.db2.gz ZEZKMFRKIPPBLO-UHFFFAOYSA-N 1 1 575.500 5.493 1 30 KKEFMO Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)o1 ZINC000103233316 562818479 /nfs/dbraw/zinc/81/84/79/562818479.db2.gz DUMZRWOKLDUBKZ-NTEUORMPSA-N 1 1 516.041 7.088 1 30 KKEFMO CN1CC[NH+](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 562826332 /nfs/dbraw/zinc/82/63/32/562826332.db2.gz QXIJKQBZACKAMG-YIOBJHAYSA-N 1 1 543.609 5.308 1 30 KKEFMO C[C@H](CNC(=N)c1cccc(C(=[NH2+])NC[C@@H](C)Oc2cccc(C3CCCCC3)c2)n1)Oc1cccc(C2CCCCC2)c1 ZINC000138561126 562832037 /nfs/dbraw/zinc/83/20/37/562832037.db2.gz ZDBRQEJTXFFMQB-KAYWLYCHSA-N 1 1 595.832 7.523 1 30 KKEFMO 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 562844289 /nfs/dbraw/zinc/84/42/89/562844289.db2.gz NZYAMOSPSXLAJV-GIHBHPKSSA-N 1 1 796.962 5.214 1 30 KKEFMO CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)oc4c3)cc2o1)c1ccccc1 ZINC000150598876 562846918 /nfs/dbraw/zinc/84/69/18/562846918.db2.gz KKHYMXMATOJJSN-JEGXQRANSA-N 1 1 720.874 7.302 1 30 KKEFMO CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc42)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847444 /nfs/dbraw/zinc/84/74/44/562847444.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 1 1 777.925 7.150 1 30 KKEFMO CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc42)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847445 /nfs/dbraw/zinc/84/74/45/562847445.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 1 1 777.925 7.150 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309952 562854514 /nfs/dbraw/zinc/85/45/14/562854514.db2.gz TYGNXIWCZWCLDS-UHFFFAOYSA-N 1 1 572.496 8.144 1 30 KKEFMO Clc1cccc(NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309938 562854533 /nfs/dbraw/zinc/85/45/33/562854533.db2.gz IQUFRYFNAWGEAB-UHFFFAOYSA-N 1 1 639.414 10.222 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309957 562854558 /nfs/dbraw/zinc/85/45/58/562854558.db2.gz IUDTYFGXOZZBCD-UHFFFAOYSA-N 1 1 600.550 8.924 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221468560 562878982 /nfs/dbraw/zinc/87/89/82/562878982.db2.gz DXSGFFLMHZSWHH-SOGQKCCMSA-N 1 1 634.563 6.936 1 30 KKEFMO CCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CC[N@H+](CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1 ZINC000224829032 562880580 /nfs/dbraw/zinc/88/05/80/562880580.db2.gz VGQHGZLUKWDTFT-UHFFFAOYSA-N 1 1 580.810 7.874 1 30 KKEFMO COc1cc(C#CC(=O)OCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299826618 562883921 /nfs/dbraw/zinc/88/39/21/562883921.db2.gz NVENCXMABLSZJS-UHFFFAOYSA-N 1 1 569.654 5.483 1 30 KKEFMO CCCCCCCCOC(=O)CCC(=O)N1CC[NH+](CCCOc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000299830589 562885309 /nfs/dbraw/zinc/88/53/09/562885309.db2.gz XJNYVYOZVRJMJY-UHFFFAOYSA-N 1 1 658.215 6.772 1 30 KKEFMO 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 562890985 /nfs/dbraw/zinc/89/09/85/562890985.db2.gz YDKAMDQEGBOVMC-HARVSQBFSA-N 1 1 586.136 5.443 1 30 KKEFMO O=C(COc1ccc(/C=C/C(=O)c2ccccc2)cc1)NCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000299863966 562893996 /nfs/dbraw/zinc/89/39/96/562893996.db2.gz QPPTZIWKYOIFGX-XNTDXEJSSA-N 1 1 514.025 6.172 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(Cc5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473247511 562904971 /nfs/dbraw/zinc/90/49/71/562904971.db2.gz DUESVKHRCXGTCB-AVLPFNLUSA-N 1 1 631.836 7.647 1 30 KKEFMO CN1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474607100 562905417 /nfs/dbraw/zinc/90/54/17/562905417.db2.gz JMLTVAXOUXZBDG-FYBSXPHGSA-N 1 1 626.179 5.386 1 30 KKEFMO Fc1cccc(COc2ccc([NH+]=C3NC=N[C@H]4SC(c5cccc(N6CCOCC6)c5)C=C34)cc2Cl)c1 ZINC000474609733 562905639 /nfs/dbraw/zinc/90/56/39/562905639.db2.gz UCOUUTMSCCZBSO-OUTSHDOLSA-N 1 1 549.071 6.286 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(SC)cc2)C1 ZINC000653706786 562907879 /nfs/dbraw/zinc/90/78/79/562907879.db2.gz URWNNNJKCMFLNL-UHFFFAOYSA-N 1 1 613.871 5.251 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(SC)cc2)C1 ZINC000653706786 562907880 /nfs/dbraw/zinc/90/78/80/562907880.db2.gz URWNNNJKCMFLNL-UHFFFAOYSA-N 1 1 613.871 5.251 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(-n3cccc3)cc2)C1 ZINC000653708508 562907955 /nfs/dbraw/zinc/90/79/55/562907955.db2.gz SPHDJSUNQKQRDK-UHFFFAOYSA-N 1 1 638.900 5.700 1 30 KKEFMO COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CC[NH+](C)CC1)C2(C)C ZINC000653722831 562908869 /nfs/dbraw/zinc/90/88/69/562908869.db2.gz HRJNXIYDEXHXQM-PNFNHJRFSA-N 1 1 626.227 5.635 1 30 KKEFMO CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4cc[nH+]cc4)nn3)CC[C@]12C ZINC000653740632 562910176 /nfs/dbraw/zinc/91/01/76/562910176.db2.gz IFTOANMIEVETHD-NNPVZWILSA-N 1 1 615.907 9.338 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc(=O)c2c3CCCC2)c1 ZINC000653825386 562914391 /nfs/dbraw/zinc/91/43/91/562914391.db2.gz HAZCMESEHYLZER-UHFFFAOYSA-N 1 1 534.697 6.632 1 30 KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCCO)c1 ZINC000085630522 565163140 /nfs/dbraw/zinc/16/31/40/565163140.db2.gz JTHUXISAZSGVTE-NUKGXUILSA-N 1 1 629.842 6.026 1 30 biogenic,in-vitro KKEFMO COc1cc2c(cc1O)[C@@H](CC[C@H](O)CCc1ccnc(N)c1)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 ZINC000085631080 565163489 /nfs/dbraw/zinc/16/34/89/565163489.db2.gz QERRHLQZENDLAX-RBKAYBHFSA-N 1 1 671.879 5.029 1 30 biogenic,in-vitro KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351249 571850615 /nfs/dbraw/zinc/85/06/15/571850615.db2.gz YTPWZBXRZAQHQB-UEODYSSUSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO Cc1ccc(C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3Cl)CC2)c2ccc(C)cc2)cc1 ZINC000003929254 561687108 /nfs/dbraw/zinc/68/71/08/561687108.db2.gz CXSHNGLATCDICJ-UHFFFAOYSA-N 1 1 500.086 6.152 1 30 KKEFMO 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 561692403 /nfs/dbraw/zinc/69/24/03/561692403.db2.gz GWJDUOBMDIOPJP-HSZRJFAPSA-N 1 1 512.507 5.488 1 30 KKEFMO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035664 561704625 /nfs/dbraw/zinc/70/46/25/561704625.db2.gz TVSSYJBDUOSZDL-PYLKZTEQSA-N 1 1 555.719 6.776 3 30 KKEFMO 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 561704838 /nfs/dbraw/zinc/70/48/38/561704838.db2.gz FAYBCRHOKZVQOA-ZZTVCBIESA-N 1 1 569.746 6.500 3 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000013802266 561730767 /nfs/dbraw/zinc/73/07/67/561730767.db2.gz FCYFDSIYOJMHFF-GDLZYMKVSA-N 1 1 534.651 5.915 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccc(Cl)nc2)cc1 ZINC000013812978 561731735 /nfs/dbraw/zinc/73/17/35/561731735.db2.gz JQWVWGZEWNTBOS-HHUHKSAISA-N 1 1 508.109 7.675 3 30 KKEFMO O=C(CCC[NH+]1CCN(C(=O)Oc2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820540 561732617 /nfs/dbraw/zinc/73/26/17/561732617.db2.gz ZSJGODPZNKYDSP-NDEPHWFRSA-N 1 1 501.652 5.935 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CCC[C@@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013824998 561732894 /nfs/dbraw/zinc/73/28/94/561732894.db2.gz JLAHLEGHRDGTIA-DEOSSOPVSA-N 1 1 532.631 6.557 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947446 561744820 /nfs/dbraw/zinc/74/48/20/561744820.db2.gz FGVWGHNCIJAHRU-UHFFFAOYSA-N 1 1 544.692 7.296 1 30 KKEFMO C[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000022932285 561760258 /nfs/dbraw/zinc/76/02/58/561760258.db2.gz AQGAWUCGCDILPG-UHFFFAOYSA-N 1 1 508.478 6.633 1 30 KKEFMO C[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Oc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000022932288 561760297 /nfs/dbraw/zinc/76/02/97/561760297.db2.gz HGCSOLZGBDZKIA-UHFFFAOYSA-N 1 1 509.462 6.681 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH+](C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023254504 561761489 /nfs/dbraw/zinc/76/14/89/561761489.db2.gz QSECCHMWSVTBKZ-UHFFFAOYSA-N 1 1 538.504 6.641 1 30 KKEFMO COc1cc(Nc2c3sc(-c4csc(CN5CC[NH+](C)CC5)n4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357890 561761735 /nfs/dbraw/zinc/76/17/35/561761735.db2.gz CUYJWANCDXJKDA-UHFFFAOYSA-N 1 1 545.521 6.098 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@H+]2CCc3cc(O)c(O)cc3[C@@H]2C)Sc2ccc(C)cc2)cc1OC ZINC000026258571 561775326 /nfs/dbraw/zinc/77/53/26/561775326.db2.gz NLKKJTURYWKDCH-JRPXNJEYSA-N 1 1 518.679 6.334 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260635 561775459 /nfs/dbraw/zinc/77/54/59/561775459.db2.gz JRRLDSSCWZFHKN-YTTGMZPUSA-N 1 1 552.781 7.124 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268859 561776865 /nfs/dbraw/zinc/77/68/65/561776865.db2.gz JYVYPARRHJQKSC-BHVANESWSA-N 1 1 632.871 7.391 1 30 KKEFMO COc1ccc2c(c1)CC[N@H+](CCCCC[C@](C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2 ZINC000026271117 561777266 /nfs/dbraw/zinc/77/72/66/561777266.db2.gz BXWPPPDTLKICES-JGCGQSQUSA-N 1 1 530.734 7.151 1 30 KKEFMO 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 561777652 /nfs/dbraw/zinc/77/76/52/561777652.db2.gz FFKSKSAQGOOCPQ-OFGIETDASA-N 1 1 710.937 8.960 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCN1CCCC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091233 561837306 /nfs/dbraw/zinc/83/73/06/561837306.db2.gz OHFUBPCYQNMTQC-PYEKGPHISA-N 1 1 503.952 5.526 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027179478 561841452 /nfs/dbraw/zinc/84/14/52/561841452.db2.gz MEGVWTLKRYCWEG-BHBYDHKZSA-N 1 1 619.784 6.610 1 30 KKEFMO CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027319759 561852474 /nfs/dbraw/zinc/85/24/74/561852474.db2.gz YBCJKXKWUVGLAZ-UHFFFAOYSA-N 1 1 635.740 6.251 1 30 KKEFMO CCOC(=O)c1cn(Cc2cccc(F)c2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027323091 561852993 /nfs/dbraw/zinc/85/29/93/561852993.db2.gz FWLMUNVFNJJEDY-UHFFFAOYSA-N 1 1 611.649 5.221 1 30 KKEFMO CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027323989 561853148 /nfs/dbraw/zinc/85/31/48/561853148.db2.gz PCMRBIWLTCACTF-UHFFFAOYSA-N 1 1 611.649 5.221 1 30 KKEFMO N=C(NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NC2CCCCC2)c2ccccc12)NC1CCCCC1 ZINC000027560674 561870640 /nfs/dbraw/zinc/87/06/40/561870640.db2.gz MBIUUHXWCDFAFP-ZXHXELASSA-N 1 1 510.690 5.554 1 30 KKEFMO N#C[C@@H]1C[N@H+](C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000028132029 561905922 /nfs/dbraw/zinc/90/59/22/561905922.db2.gz IUETWTFNZNMDNJ-NFBKMPQASA-N 1 1 507.465 5.851 1 30 KKEFMO N#C[C@@H]1C[N@@H+](C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000028132029 561905924 /nfs/dbraw/zinc/90/59/24/561905924.db2.gz IUETWTFNZNMDNJ-NFBKMPQASA-N 1 1 507.465 5.851 1 30 KKEFMO CC[N@@H+](C)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O ZINC000028255075 561911377 /nfs/dbraw/zinc/91/13/77/561911377.db2.gz MLPCYDIQSMGLNF-UHFFFAOYSA-N 1 1 528.366 5.761 1 30 KKEFMO COC(=O)C[C@H]1c2ccccc2NC(=[NH+]CCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1 ZINC000028364787 561917287 /nfs/dbraw/zinc/91/72/87/561917287.db2.gz PDYGWPOBXZQADF-LJAQVGFWSA-N 1 1 556.707 6.941 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000028568320 561937243 /nfs/dbraw/zinc/93/72/43/561937243.db2.gz JRUAAIQOAHSRCP-UHFFFAOYSA-N 1 1 666.954 6.128 1 30 KKEFMO 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 561938713 /nfs/dbraw/zinc/93/87/13/561938713.db2.gz BVLMVGJWTZPXLY-BCAQGFRRSA-N 1 1 715.739 6.718 1 30 KKEFMO 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 561945867 /nfs/dbraw/zinc/94/58/67/561945867.db2.gz PSLHRUILNLJKQN-ZQIDGUAPSA-N 1 1 515.048 6.375 1 30 KKEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712554 561953227 /nfs/dbraw/zinc/95/32/27/561953227.db2.gz HFPZMTGGTUSOEX-VPGFCPDZSA-N 1 1 643.138 6.249 1 30 KKEFMO CC1=C(Cc2ccc(CC(=O)N(CCNc3cc[nH+]c4cc(Cl)ccc34)C(C)C)cc2)C(=O)c2ccccc2C1=O ZINC000029135274 562004508 /nfs/dbraw/zinc/00/45/08/562004508.db2.gz VBWPCICRGPHWLC-UHFFFAOYSA-N 1 1 566.101 6.718 1 30 KKEFMO C[N@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCCCc1ccccc1 ZINC000029347361 562016495 /nfs/dbraw/zinc/01/64/95/562016495.db2.gz OLPHIJVYIHEDDW-UHFFFAOYSA-N 1 1 543.798 7.333 1 30 KKEFMO 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 562043087 /nfs/dbraw/zinc/04/30/87/562043087.db2.gz MIEZOKPKWGNDIY-PKLKWBPYSA-N 1 1 618.637 8.350 1 30 KKEFMO 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 562055378 /nfs/dbraw/zinc/05/53/78/562055378.db2.gz UPEIBXKUEROVRV-XGXIMLBESA-N 1 1 520.489 6.063 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21 ZINC000038149164 562065922 /nfs/dbraw/zinc/06/59/22/562065922.db2.gz AMLSPZMXNWHYNG-XHIXVEKRSA-N 1 1 587.812 7.800 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157872 562069705 /nfs/dbraw/zinc/06/97/05/562069705.db2.gz JFMIBDAAZFALFW-UUWRZZSWSA-N 1 1 608.117 7.774 1 30 KKEFMO COc1cc2c(cc1N1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000038806160 562072305 /nfs/dbraw/zinc/07/23/05/562072305.db2.gz IDZGVCCTBGKTHH-UHFFFAOYSA-N 1 1 520.062 5.149 1 30 KKEFMO CC(=NCCCCCCCCCCCC[NH+]=C(C)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1 ZINC000040602118 562078385 /nfs/dbraw/zinc/07/83/85/562078385.db2.gz POZHNWTUJYKAKW-UHFFFAOYSA-N 1 1 522.690 6.447 1 30 KKEFMO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000042804444 562088668 /nfs/dbraw/zinc/08/86/68/562088668.db2.gz VQRVHKAHDJBKTH-XIHBTWGSSA-N 1 1 585.704 5.564 1 30 KKEFMO C=CC[N@@H+](Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043067493 562645406 /nfs/dbraw/zinc/64/54/06/562645406.db2.gz QEGMJVYQPRKQPQ-MUUNZHRXSA-N 1 1 538.982 5.005 1 30 KKEFMO 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 562651907 /nfs/dbraw/zinc/65/19/07/562651907.db2.gz YCFABZJMAQYTJJ-DFHRPNOPSA-N 1 1 580.588 7.608 1 30 KKEFMO CC[C@H]1CCCC[N@H+]1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC ZINC000044350925 562654417 /nfs/dbraw/zinc/65/44/17/562654417.db2.gz HAEAAOTUSJOKET-SANMLTNESA-N 1 1 633.262 8.530 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ccccc2O)cc1 ZINC000044386949 562656006 /nfs/dbraw/zinc/65/60/06/562656006.db2.gz PUPGXJNBTFISKO-UHFFFAOYSA-N 1 1 542.661 5.817 1 30 KKEFMO C=C(Cc1ccccc1)[C@@H](C1CCCCC1)[N@@H+]1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000044406011 562656758 /nfs/dbraw/zinc/65/67/58/562656758.db2.gz NZJRJRHYDNPSFZ-UHULTCERSA-N 1 1 590.896 8.300 1 30 KKEFMO C=C(Cc1ccccc1)[C@@H](C1CCCCC1)[N@H+]1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000044406011 562656759 /nfs/dbraw/zinc/65/67/59/562656759.db2.gz NZJRJRHYDNPSFZ-UHULTCERSA-N 1 1 590.896 8.300 1 30 KKEFMO COc1ccccc1C1CCN(CC[NH+]2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000045186689 562658242 /nfs/dbraw/zinc/65/82/42/562658242.db2.gz GRJSDWSANAPWLG-UHFFFAOYSA-N 1 1 522.693 5.308 1 30 KKEFMO OC[C@H]1CCC[N@@H+]1CC#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000045334984 562661300 /nfs/dbraw/zinc/66/13/00/562661300.db2.gz ALWVIRSDRPXTDJ-OAQYLSRUSA-N 1 1 523.033 5.615 1 30 KKEFMO OC[C@H]1CCC[N@H+]1CC#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000045334984 562661301 /nfs/dbraw/zinc/66/13/01/562661301.db2.gz ALWVIRSDRPXTDJ-OAQYLSRUSA-N 1 1 523.033 5.615 1 30 KKEFMO CCCCCCOc1ccc(C(=O)NCCC[C@@H]2CCC[N@@H+](CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000049605793 562666335 /nfs/dbraw/zinc/66/63/35/562666335.db2.gz QOUPAVXNDDTMQS-NGGSXTSXSA-N 1 1 630.701 9.015 1 30 KKEFMO C[NH+]1CCN(c2cc3c(cc2Cl)CCN3C(=O)Cc2ccc(Cl)c(NC(=O)Nc3cccc(C#N)c3)c2)CC1 ZINC000049639137 562667667 /nfs/dbraw/zinc/66/76/67/562667667.db2.gz ZEXSTCNGFFNUQU-UHFFFAOYSA-N 1 1 563.489 5.393 1 30 KKEFMO CCCCCCCCCC(=O)Oc1ccccc1-c1[nH+]c2cc(C)ccn2c1NC(C)(C)CC(C)(C)C ZINC000049767184 562677446 /nfs/dbraw/zinc/67/74/46/562677446.db2.gz PHESCJHINWVASS-UHFFFAOYSA-N 1 1 505.747 8.983 1 30 KKEFMO O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049776266 562679306 /nfs/dbraw/zinc/67/93/06/562679306.db2.gz QGXXRXNJLHZKQO-PMERELPUSA-N 1 1 535.644 5.077 1 30 KKEFMO CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000049881412 562690818 /nfs/dbraw/zinc/69/08/18/562690818.db2.gz FHOODUZEJUFTHA-WXFBFYHLSA-N 1 1 561.632 5.825 1 30 KKEFMO 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 562698483 /nfs/dbraw/zinc/69/84/83/562698483.db2.gz SDIARYHLHLQDHS-ZELQJMHMSA-N 1 1 698.576 8.035 1 30 KKEFMO 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 562700705 /nfs/dbraw/zinc/70/07/05/562700705.db2.gz SUTWITAROAZMMF-VEIFUORISA-N 1 1 627.729 5.389 1 30 KKEFMO 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 562705210 /nfs/dbraw/zinc/70/52/10/562705210.db2.gz DSVBYGCIHQONRH-IWWDMWQNSA-N 1 1 586.123 6.116 1 30 KKEFMO 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)C[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064503603 562706046 /nfs/dbraw/zinc/70/60/46/562706046.db2.gz BPYNFOLYGXPJKG-NFPILXQNSA-N 1 1 569.827 6.789 1 30 KKEFMO 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 562706190 /nfs/dbraw/zinc/70/61/90/562706190.db2.gz NVOIKGFSSQURNJ-WVOANDGDSA-N 1 1 527.084 5.786 1 30 KKEFMO 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](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064513261 562706387 /nfs/dbraw/zinc/70/63/87/562706387.db2.gz PFILNRFHVVERBY-HJCNJGKSSA-N 1 1 555.800 6.399 1 30 KKEFMO CON=C1C2[C@H](c3cccc(F)c3)N[C@H](c3cccc(F)c3)C1[C@@H](c1cccc(F)c1)[NH2+][C@H]2c1cccc(F)c1 ZINC000064539205 562707473 /nfs/dbraw/zinc/70/74/73/562707473.db2.gz YQSFSQLMDNCUEL-IKTFRGFKSA-N 1 1 545.580 6.949 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2cccc3cccnc32)C1 ZINC000064585860 562708799 /nfs/dbraw/zinc/70/87/99/562708799.db2.gz LCLZHEAWGYJZLV-QISJAXFESA-N 1 1 617.643 7.152 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000064599965 562708837 /nfs/dbraw/zinc/70/88/37/562708837.db2.gz JBRADNIHEDHWFN-MSABZPHASA-N 1 1 574.549 7.359 1 30 KKEFMO Cc1cc(C#N)cc2nc(-c3ccc(C(=O)CC[NH+]4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066078191 562710426 /nfs/dbraw/zinc/71/04/26/562710426.db2.gz PNKGLAMXBOQUHR-UHFFFAOYSA-N 1 1 518.539 6.089 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CC[NH+]1CCOCC1 ZINC000084653399 562746874 /nfs/dbraw/zinc/74/68/74/562746874.db2.gz CYRAGAWSGXXYDS-UHFFFAOYSA-N 1 1 587.080 5.537 1 30 KKEFMO 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 562747866 /nfs/dbraw/zinc/74/78/66/562747866.db2.gz RYLXNIBUJUTFDK-OAQYLSRUSA-N 1 1 612.605 8.447 1 30 KKEFMO C/C(=N\OC(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084672157 562748726 /nfs/dbraw/zinc/74/87/26/562748726.db2.gz USSIUCIUWMIZAP-YMRSEKIJSA-N 1 1 545.768 6.115 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc(Br)cc1 ZINC000095537383 562754361 /nfs/dbraw/zinc/75/43/61/562754361.db2.gz LJMKLSURHJEQGQ-RXCVRYRWSA-N 1 1 747.778 8.420 1 30 KKEFMO O=C1CC[C@H]2C[C@]34CN5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc(Br)cc1 ZINC000095537383 562754362 /nfs/dbraw/zinc/75/43/62/562754362.db2.gz LJMKLSURHJEQGQ-RXCVRYRWSA-N 1 1 747.778 8.420 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000095586968 562774155 /nfs/dbraw/zinc/77/41/55/562774155.db2.gz NUGLIROFZZXZSJ-WEMBUXJDSA-N 1 1 633.661 5.103 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000095586968 562774156 /nfs/dbraw/zinc/77/41/56/562774156.db2.gz NUGLIROFZZXZSJ-WEMBUXJDSA-N 1 1 633.661 5.103 1 30 KKEFMO 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 562794211 /nfs/dbraw/zinc/79/42/11/562794211.db2.gz DIZCMXPQOXLSEP-OYCZYRLKSA-N 1 1 676.471 9.081 1 30 KKEFMO C[NH+]1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3cccc4ccccc43)c2-c2ccccc2)CC1 ZINC000096921209 562801338 /nfs/dbraw/zinc/80/13/38/562801338.db2.gz SUMCZJCAGCXOIF-DFKUXCBWSA-N 1 1 508.647 5.280 1 30 KKEFMO Cc1c(/C=N/N2CC[NH+](C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 ZINC000096917788 562801364 /nfs/dbraw/zinc/80/13/64/562801364.db2.gz SXMAPAOENYCIRZ-DPZUPSBUSA-N 1 1 543.697 5.249 1 30 KKEFMO CN(C)[C@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@](C)(c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096928529 562802936 /nfs/dbraw/zinc/80/29/36/562802936.db2.gz JPRDIBZCEVEIIN-QJCHGOTKSA-N 1 1 752.960 5.899 1 30 KKEFMO COc1ccc([C@H]2CC(=NOC(=O)c3ccc(OC)cc3OC)C[C@@H](c3ccc(OC)cc3)[N@H+]2C)cc1 ZINC000096931344 562803271 /nfs/dbraw/zinc/80/32/71/562803271.db2.gz QDCWPWKUIUQGQM-MKPDMIMOSA-N 1 1 504.583 5.442 1 30 KKEFMO CCCCCCCC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000100897101 562808510 /nfs/dbraw/zinc/80/85/10/562808510.db2.gz AZEVCZZGUBGTBK-WDYNHAJCSA-N 1 1 546.752 6.818 1 30 KKEFMO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC(C)C)CC1 ZINC000101193543 562809825 /nfs/dbraw/zinc/80/98/25/562809825.db2.gz FXCPTCYLGOZZPT-JBWQAJIJSA-N 1 1 538.740 6.199 1 30 KKEFMO 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 562813337 /nfs/dbraw/zinc/81/33/37/562813337.db2.gz TUDPGFIDCKVNGY-HDDLTCNGSA-N 1 1 639.742 5.044 1 30 KKEFMO C[N@@H+](CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000103245787 562819788 /nfs/dbraw/zinc/81/97/88/562819788.db2.gz FAGPUVVORNQRKF-UVMMSNCQSA-N 1 1 505.637 7.301 1 30 KKEFMO CC(C)Oc1cc([C@@](Cc2ccccc2)([NH2+]C[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529688 562828331 /nfs/dbraw/zinc/82/83/31/562828331.db2.gz RZZQOPUUGKMRNW-AOYPEHQESA-N 1 1 595.502 6.988 1 30 KKEFMO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)ONC(=[NH2+])c5ccc(Br)cc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921602 562830993 /nfs/dbraw/zinc/83/09/93/562830993.db2.gz HKNIZHDIOQKPGR-IRGTZXILSA-N 1 1 555.513 6.043 1 30 KKEFMO C[N@@H+]1CCc2nc(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1 ZINC000150234209 562842975 /nfs/dbraw/zinc/84/29/75/562842975.db2.gz GCUBLYPDUFRIRD-UHFFFAOYSA-N 1 1 511.645 5.347 1 30 KKEFMO Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[N@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847559 /nfs/dbraw/zinc/84/75/59/562847559.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 1 1 705.859 5.461 1 30 KKEFMO Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[N@@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847560 /nfs/dbraw/zinc/84/75/60/562847560.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 1 1 705.859 5.461 1 30 KKEFMO 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 562848757 /nfs/dbraw/zinc/84/87/57/562848757.db2.gz RBRDQAJOBKZMHD-JHYGXFGUSA-N 1 1 699.841 6.554 1 30 KKEFMO 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 562848760 /nfs/dbraw/zinc/84/87/60/562848760.db2.gz URRSSYRSFVEQPP-JFKGYSMFSA-N 1 1 637.773 6.517 1 30 KKEFMO N#Cc1ccc2nc(C3CC[NH+](Cc4ccc(-c5nc6nccn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1 ZINC000167157382 562850667 /nfs/dbraw/zinc/85/06/67/562850667.db2.gz AXOCXHFESJZPDU-UHFFFAOYSA-N 1 1 509.617 6.191 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309594 562854401 /nfs/dbraw/zinc/85/44/01/562854401.db2.gz ALMLWKGGDNTUIY-UHFFFAOYSA-N 1 1 572.496 8.144 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309603 562854415 /nfs/dbraw/zinc/85/44/15/562854415.db2.gz VMXKTJMBMPCZGA-ZNTNEXAZSA-N 1 1 606.126 8.058 1 30 KKEFMO O=C(/C=C/c1ccc(-c2ccc(CC[NH+]3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1)NO ZINC000169310437 562854819 /nfs/dbraw/zinc/85/48/19/562854819.db2.gz KYCPVCSDFDLBFM-QHHAFSJGSA-N 1 1 521.101 5.868 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311550 562855190 /nfs/dbraw/zinc/85/51/90/562855190.db2.gz FPZCWCYCRZUEPX-VRXKUFIYSA-N 1 1 601.653 5.908 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311544 562855200 /nfs/dbraw/zinc/85/52/00/562855200.db2.gz DXSGFFLMHZSWHH-VRXKUFIYSA-N 1 1 634.563 6.936 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1Cl)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311536 562855209 /nfs/dbraw/zinc/85/52/09/562855209.db2.gz ANQOWMBQGIMWKJ-PBXCLJIMSA-N 1 1 703.453 8.243 1 30 KKEFMO 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 562864218 /nfs/dbraw/zinc/86/42/18/562864218.db2.gz NFQYIJFUVNMCIC-FVBUEAAESA-N 1 1 511.041 5.152 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221466812 562879008 /nfs/dbraw/zinc/87/90/08/562879008.db2.gz IKSKRQXHVURXBT-MFUKVPOKSA-N 1 1 565.673 5.630 1 30 KKEFMO COCCOCCOC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000224075460 562880307 /nfs/dbraw/zinc/88/03/07/562880307.db2.gz ZJHJDFKJNFEVKD-QXVSIQMFSA-N 1 1 792.660 7.171 1 30 KKEFMO C=C(C)[C@@H]1CC[C@]2(C(=O)OCCC[NH+]3CCOCC3)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 ZINC000299857928 562892350 /nfs/dbraw/zinc/89/23/50/562892350.db2.gz FUMFJZMKPUCVJH-SSVRXCMJSA-N 1 1 581.882 7.479 1 30 KKEFMO 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 562899242 /nfs/dbraw/zinc/89/92/42/562899242.db2.gz KGSFPDHSIFLNFZ-XISXPQTFSA-N 1 1 640.953 7.724 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473248430 562905034 /nfs/dbraw/zinc/90/50/34/562905034.db2.gz NZJNFVRPSDCMNG-AETRBLLXSA-N 1 1 725.924 9.376 1 30 KKEFMO CN1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474607103 562905393 /nfs/dbraw/zinc/90/53/93/562905393.db2.gz JMLTVAXOUXZBDG-SETSBSEESA-N 1 1 626.179 5.386 1 30 KKEFMO O=S(=O)(c1ccc(C2C=C3C(=[NH+]c4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@@H]3S2)cc1)N1CCOCC1 ZINC000474609657 562905608 /nfs/dbraw/zinc/90/56/08/562905608.db2.gz SBLVRPLGGUNEMO-PWUYWRBVSA-N 1 1 595.146 5.332 1 30 KKEFMO COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCC[NH+]1CCOCC1 ZINC000653810871 562913829 /nfs/dbraw/zinc/91/38/29/562913829.db2.gz ILELYGJULOBWTL-UHFFFAOYSA-N 1 1 596.732 5.053 1 30 KKEFMO CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(OCC[C@H](Cc5ccc[nH]5)c5cc[nH+]c(N)c5)c4)C[C@@H](O)[C@H]3[C@@H](O)[C@@H](CCC1)CC2 ZINC000085631887 565165953 /nfs/dbraw/zinc/16/59/53/565165953.db2.gz XLDAGALYYVDBCP-HJBFEEMYSA-N 1 1 608.803 6.270 1 30 biogenic,in-vitro KKEFMO COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)[NH+](C)C)O2 ZINC000150351615 574049026 /nfs/dbraw/zinc/04/90/26/574049026.db2.gz FJSKSYVNULWVAZ-VHMITLBPSA-N 1 1 729.878 6.293 1 30 endogenous,in-man KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@@H]3C(=O)c3cc[nH]c3)[C@@H]([NH3+])NC=C5)c2)c1 ZINC000150349226 291922237 /nfs/dbraw/zinc/92/22/37/291922237.db2.gz WDZUGAIOENTRRM-OPUPUGNESA-N 1 1 672.846 7.580 1 30 biogenic,in-vitro KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH2+]CC2)c1 ZINC000003987153 561692886 /nfs/dbraw/zinc/69/28/86/561692886.db2.gz HXOUWMDPXDNCQD-LJAQVGFWSA-N 1 1 519.476 6.070 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCC[N@@H+](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559849 561719711 /nfs/dbraw/zinc/71/97/11/561719711.db2.gz MXWHSGSOZDOVLL-HNNXBMFYSA-N 1 1 501.414 5.895 1 30 KKEFMO C=CCNc1nc(NCC=C)nc(N2CCC([N@@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650727 561722894 /nfs/dbraw/zinc/72/28/94/561722894.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 1 1 519.644 5.426 1 30 KKEFMO C=CCNc1nc(NCC=C)nc(N2CCC([N@H+](CC=C)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650780 561723040 /nfs/dbraw/zinc/72/30/40/561723040.db2.gz PFCBRVSMTGOLRZ-UHFFFAOYSA-N 1 1 531.655 5.592 1 30 KKEFMO C[N@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000013821757 561732804 /nfs/dbraw/zinc/73/28/04/561732804.db2.gz UUHSSHIQMFUOBM-UHFFFAOYSA-N 1 1 529.771 6.943 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863881 561735124 /nfs/dbraw/zinc/73/51/24/561735124.db2.gz IZVROLMEXNRNHZ-HKBQPEDESA-N 1 1 503.650 5.039 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863881 561735127 /nfs/dbraw/zinc/73/51/27/561735127.db2.gz IZVROLMEXNRNHZ-HKBQPEDESA-N 1 1 503.650 5.039 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000014191782 561737559 /nfs/dbraw/zinc/73/75/59/561737559.db2.gz IDIWZIDMIGABIO-PSXMRANNSA-N 1 1 609.601 7.982 1 30 KKEFMO COc1cc(Nc2c3scc(-c4ccc(C[NH+]5CCOCC5)cc4)c3ncc2C#N)c(Cl)cc1Cl ZINC000014945425 561743028 /nfs/dbraw/zinc/74/30/28/561743028.db2.gz WVIWAHGBXGQEQB-UHFFFAOYSA-N 1 1 525.461 6.726 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4cc(C[NH+]5CCN(C)CC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026148018 561767454 /nfs/dbraw/zinc/76/74/54/561767454.db2.gz LSTCMOOVQGRKHL-UHFFFAOYSA-N 1 1 538.504 6.641 1 30 KKEFMO C[NH+]1CCN(Cc2cc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cs2)CC1 ZINC000022933673 561760463 /nfs/dbraw/zinc/76/04/63/561760463.db2.gz KONODHZGTPQJHO-UHFFFAOYSA-N 1 1 514.507 6.694 1 30 KKEFMO CN1CC[NH+](Cc2cc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cs2)CC1 ZINC000022933673 561760465 /nfs/dbraw/zinc/76/04/65/561760465.db2.gz KONODHZGTPQJHO-UHFFFAOYSA-N 1 1 514.507 6.694 1 30 KKEFMO CN1CC[NH+](CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)Nc4ccccc4)nc3n2)CC1 ZINC000023357803 561761747 /nfs/dbraw/zinc/76/17/47/561761747.db2.gz CLLXIPCIRWZDST-UHFFFAOYSA-N 1 1 581.577 6.077 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC[N@@H+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357818 561761774 /nfs/dbraw/zinc/76/17/74/561761774.db2.gz ZHRFIVBJJFVCEO-UHFFFAOYSA-N 1 1 544.483 5.580 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@@H+]4CCCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357818 561761775 /nfs/dbraw/zinc/76/17/75/561761775.db2.gz ZHRFIVBJJFVCEO-UHFFFAOYSA-N 1 1 544.483 5.580 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[N@H+]4CCCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357818 561761776 /nfs/dbraw/zinc/76/17/76/561761776.db2.gz ZHRFIVBJJFVCEO-UHFFFAOYSA-N 1 1 544.483 5.580 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026259942 561775506 /nfs/dbraw/zinc/77/55/06/561775506.db2.gz PHKCANZMBIZCFV-YTTGMZPUSA-N 1 1 546.733 6.769 1 30 KKEFMO COc1ccc([C@@](C#N)(Cc2cccc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)c2)Sc2ccc(C)cc2)cc1OC ZINC000026273773 561777763 /nfs/dbraw/zinc/77/77/63/561777763.db2.gz NOHMNIUJOQDSKP-BHVANESWSA-N 1 1 594.777 7.342 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ncc(C)n2C)c(Cl)c1 ZINC000026830517 561822862 /nfs/dbraw/zinc/82/28/62/561822862.db2.gz QYJMLYXMRRAGFX-UHFFFAOYSA-N 1 1 579.126 5.806 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCC1)C[C@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027090275 561837048 /nfs/dbraw/zinc/83/70/48/561837048.db2.gz ZFOQTWGJCURXLI-GOTVHDSGSA-N 1 1 517.979 5.916 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109853 561841250 /nfs/dbraw/zinc/84/12/50/561841250.db2.gz YGEMLJZSHJRCLM-JYFHCDHNSA-N 1 1 557.713 5.181 1 30 KKEFMO CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2c(C)c2sc(NC(=O)C[NH+](CC)CC)nc21 ZINC000027179615 561841477 /nfs/dbraw/zinc/84/14/77/561841477.db2.gz SIEKKPSEPFMYGM-UHFFFAOYSA-N 1 1 534.708 5.251 1 30 KKEFMO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000027186012 561842532 /nfs/dbraw/zinc/84/25/32/561842532.db2.gz VOALNYMYZLUFTA-HKMCIKGESA-N 1 1 529.636 5.525 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187267 561842863 /nfs/dbraw/zinc/84/28/63/561842863.db2.gz WNEBUYXXZNYOIF-LBNVMWSVSA-N 1 1 585.767 5.960 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3ccncc3)n2c1=O ZINC000027311537 561850730 /nfs/dbraw/zinc/85/07/30/561850730.db2.gz BYLUGJPYXQURNV-UHFFFAOYSA-N 1 1 653.730 6.247 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c(Br)cc1Cl ZINC000027315141 561851376 /nfs/dbraw/zinc/85/13/76/561851376.db2.gz RDTFOUQPUVOZQZ-UHFFFAOYSA-N 1 1 561.864 5.384 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)Cc3ccccc3)n2c1=O ZINC000027322093 561852854 /nfs/dbraw/zinc/85/28/54/561852854.db2.gz MTTLSNIMGVENFJ-UHFFFAOYSA-N 1 1 560.654 5.505 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)Cc3ccccc3)n2c1=O ZINC000027322093 561852856 /nfs/dbraw/zinc/85/28/56/561852856.db2.gz MTTLSNIMGVENFJ-UHFFFAOYSA-N 1 1 560.654 5.505 1 30 KKEFMO CC1=C(CCCCCNC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000027425732 561858418 /nfs/dbraw/zinc/85/84/18/561858418.db2.gz QNTPEKXSHJGNCQ-UHFFFAOYSA-N 1 1 708.259 8.239 1 30 KKEFMO COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)C[NH+]2CCC(C#N)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027547401 561867055 /nfs/dbraw/zinc/86/70/55/561867055.db2.gz IYHKQABMQSZQIQ-YKGWIAGDSA-N 1 1 548.678 6.161 1 30 KKEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1ccccc1Cl)Cc1c2ccccc2n(Cc2ccccc2Cl)c1[C@@H]3O5 ZINC000027623290 561872789 /nfs/dbraw/zinc/87/27/89/561872789.db2.gz HTYQJEUASZFXBU-QJMCPCMJSA-N 1 1 649.618 8.402 1 30 KKEFMO COc1ccc(C#Cc2ccc(C(F)(F)F)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027712216 561879809 /nfs/dbraw/zinc/87/98/09/561879809.db2.gz BYSYOCSDUOPKFT-OAQYLSRUSA-N 1 1 511.584 6.237 1 30 KKEFMO O=C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028378429 561919662 /nfs/dbraw/zinc/91/96/62/561919662.db2.gz GAYSGWRCVORJNS-MUFRIFMGSA-N 1 1 527.969 5.281 1 30 KKEFMO CCC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1 ZINC000028462750 561925624 /nfs/dbraw/zinc/92/56/24/561925624.db2.gz ZQIJTMWONIMKMF-BGDIREAQSA-N 1 1 577.721 8.233 1 30 KKEFMO COc1ccc([C@](C#N)(CCC(=O)OCCCN2CC[NH+](CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)C(C)C)cc1OC ZINC000028637486 561941687 /nfs/dbraw/zinc/94/16/87/561941687.db2.gz YBHDHWTWMFYGOP-RWYGWLOXSA-N 1 1 679.858 7.006 1 30 KKEFMO N=C(N)Nc1nc([C@@H](CC[NH+]2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702825 561947310 /nfs/dbraw/zinc/94/73/10/561947310.db2.gz WMZBGVXJAMWDEI-JOCHJYFZSA-N 1 1 612.644 5.755 1 30 KKEFMO C[C@@]1([NH3+])Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O ZINC000028950048 561981201 /nfs/dbraw/zinc/98/12/01/561981201.db2.gz IJTWWZYQXGLRRX-QIKUIUABSA-N 1 1 565.620 5.924 1 30 KKEFMO CCCCN1c2ccccc2[C@@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951581 561981631 /nfs/dbraw/zinc/98/16/31/561981631.db2.gz PYJYSZJNKRTPIY-UUWRZZSWSA-N 1 1 594.785 5.409 1 30 KKEFMO CCCCN1c2ccccc2[C@@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951581 561981632 /nfs/dbraw/zinc/98/16/32/561981632.db2.gz PYJYSZJNKRTPIY-UUWRZZSWSA-N 1 1 594.785 5.409 1 30 KKEFMO COc1cccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1 ZINC000029336786 562014391 /nfs/dbraw/zinc/01/43/91/562014391.db2.gz ANAXRNZQQHJJAO-IZLXSDGUSA-N 1 1 543.737 5.194 1 30 KKEFMO CC(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351658 562058960 /nfs/dbraw/zinc/05/89/60/562058960.db2.gz JRWYVJHQUYCIQI-HKBQPEDESA-N 1 1 561.513 6.328 1 30 KKEFMO CC(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351657 562058966 /nfs/dbraw/zinc/05/89/66/562058966.db2.gz JRWYVJHQUYCIQI-WJOKGBTCSA-N 1 1 561.513 6.328 1 30 KKEFMO N#Cc1ccccc1-c1ccc(C(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)=C2CC[NH+](CC3CC3)CC2)cc1 ZINC000038157850 562069581 /nfs/dbraw/zinc/06/95/81/562069581.db2.gz HXVGUWPBXFYQMT-UHFFFAOYSA-N 1 1 530.569 7.567 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157873 562069746 /nfs/dbraw/zinc/06/97/46/562069746.db2.gz JFMIBDAAZFALFW-UMSFTDKQSA-N 1 1 608.117 7.774 1 30 KKEFMO CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630659 560068161 /nfs/dbraw/zinc/06/81/61/560068161.db2.gz DQDDYRSNKKFWNZ-VAWYXSNFSA-N 1 1 542.720 7.078 1 30 biogenic,in-vitro KKEFMO CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2c[nH+]c(N)c(Cc3cc(C)cc(C)c3)c2)CCCC1 ZINC000085630631 560068185 /nfs/dbraw/zinc/06/81/85/560068185.db2.gz ABRLWFYNHXOQEH-ZHACJKMWSA-N 1 1 596.812 8.249 1 30 biogenic,in-vitro KKEFMO CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CC[N@H+]2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000043532417 562649330 /nfs/dbraw/zinc/64/93/30/562649330.db2.gz YCQGXADLLSNPOX-UHFFFAOYSA-N 1 1 605.566 7.255 1 30 KKEFMO CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CC[N@@H+]2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000043532417 562649331 /nfs/dbraw/zinc/64/93/31/562649331.db2.gz YCQGXADLLSNPOX-UHFFFAOYSA-N 1 1 605.566 7.255 1 30 KKEFMO COc1c(C2=CC[N@@H+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2 ZINC000045226823 562659341 /nfs/dbraw/zinc/65/93/41/562659341.db2.gz SBJIOPKKAUYSQU-UHFFFAOYSA-N 1 1 519.689 6.412 1 30 KKEFMO Cc1ccc(CSCOC(=O)[C@H](C)NC=CC=[NH+][C@@H](C)C(=O)OCSCc2ccc(C)cc2)cc1 ZINC000045336599 562661394 /nfs/dbraw/zinc/66/13/94/562661394.db2.gz CWIMFQLFGQXOLM-ZCMHFSAASA-N 1 1 514.713 5.423 1 30 KKEFMO 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 562667675 /nfs/dbraw/zinc/66/76/75/562667675.db2.gz ZMBZLVQBAXNAHS-IUXJBAHRSA-N 1 1 640.787 8.287 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2ccc(Br)cc2)C1 ZINC000049745085 562673651 /nfs/dbraw/zinc/67/36/51/562673651.db2.gz JTWIYPFIIKKSIS-DDCFWYMVSA-N 1 1 645.491 7.367 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777104 562679629 /nfs/dbraw/zinc/67/96/29/562679629.db2.gz WCSMOXXDYDOEJZ-MFKUBSTISA-N 1 1 574.674 5.805 1 30 KKEFMO C[C@@H](O[C@H]1CN2C(=O)C[C@@H]([NH2+]Cc3cc[nH]n3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780235 562681467 /nfs/dbraw/zinc/68/14/67/562681467.db2.gz FZWPLYNQCHPQID-ALSGZSMCSA-N 1 1 570.509 5.589 1 30 KKEFMO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 ZINC000049878009 562690429 /nfs/dbraw/zinc/69/04/29/562690429.db2.gz HUBSLFYEIIIZQB-NAPBLXKWSA-N 1 1 552.501 8.090 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C(C)=O)CC4)c(OC)cc32)cc1Cl ZINC000049898754 562692809 /nfs/dbraw/zinc/69/28/09/562692809.db2.gz XWLMXDBMXFBVHZ-UHFFFAOYSA-N 1 1 648.233 6.430 1 30 KKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3c[nH]c4c3cccc4Br)CC1)CC2 ZINC000049918166 562694567 /nfs/dbraw/zinc/69/45/67/562694567.db2.gz SINAYNJJNXGVBC-DHZHZOJOSA-N 1 1 545.525 5.981 1 30 KKEFMO CCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CC[NH+]2CCN(C)CC2)c1 ZINC000049918254 562694642 /nfs/dbraw/zinc/69/46/42/562694642.db2.gz YZWJBHHLLMYKKH-UHFFFAOYSA-N 1 1 660.723 6.372 1 30 KKEFMO 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 562700005 /nfs/dbraw/zinc/70/00/05/562700005.db2.gz JXKLEENGOVSQKK-PZXMZKPCSA-N 1 1 612.161 6.508 1 30 KKEFMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1I ZINC000058582907 562700018 /nfs/dbraw/zinc/70/00/18/562700018.db2.gz FBXWQYBNXOQGOF-AREMUKBSSA-N 1 1 550.481 5.689 1 30 KKEFMO Cn1cnc2c1cc(-c1ccc(OCCC3CC[NH+](Cc4ncco4)CC3)c(C(F)(F)F)c1)nc2C#N ZINC000066075328 562709991 /nfs/dbraw/zinc/70/99/91/562709991.db2.gz IKBUAFVMVGRIRN-UHFFFAOYSA-N 1 1 510.520 5.195 1 30 KKEFMO Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1 ZINC000071296103 562717448 /nfs/dbraw/zinc/71/74/48/562717448.db2.gz UXKNHORJFSOCGQ-BETPUDKTSA-N 1 1 591.756 5.896 1 30 KKEFMO C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)C1 ZINC000072106146 562720889 /nfs/dbraw/zinc/72/08/89/562720889.db2.gz LDXAHUNJBYMFPB-UHFFFAOYSA-N 1 1 682.953 5.828 1 30 KKEFMO CS(=O)(=O)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)C(=Cc3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072106734 562721097 /nfs/dbraw/zinc/72/10/97/562721097.db2.gz REEHVCPDJGTBRM-DPVRLLIJSA-N 1 1 657.880 8.176 1 30 KKEFMO CCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107939 562721373 /nfs/dbraw/zinc/72/13/73/562721373.db2.gz IWLNFNWCZVAQAW-WJOKGBTCSA-N 1 1 568.713 5.346 1 30 KKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2cc(I)c(OC)c(I)c2)C(C)C)cc1OC ZINC000072128713 562726244 /nfs/dbraw/zinc/72/62/44/562726244.db2.gz UXUCLBTWSCBUSS-SANMLTNESA-N 1 1 676.377 6.294 1 30 KKEFMO CS(=O)(=O)Nc1ccc(Oc2ccc(C[NH+]3CCC(N(C(=O)Nc4ccc(C#N)nc4)c4ccccc4)CC3)cn2)cc1 ZINC000073156025 562733790 /nfs/dbraw/zinc/73/37/90/562733790.db2.gz RROCGFHTVULPQD-UHFFFAOYSA-N 1 1 597.701 5.215 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921811 562738848 /nfs/dbraw/zinc/73/88/48/562738848.db2.gz IDCBXBPZTIGYLV-KAYWLYCHSA-N 1 1 602.791 6.479 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921811 562738849 /nfs/dbraw/zinc/73/88/49/562738849.db2.gz IDCBXBPZTIGYLV-KAYWLYCHSA-N 1 1 602.791 6.479 1 30 KKEFMO 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 562743555 /nfs/dbraw/zinc/74/35/55/562743555.db2.gz RDTANKKXEPUITL-HQRWHSCBSA-N 1 1 585.768 5.899 1 30 KKEFMO 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 562759760 /nfs/dbraw/zinc/75/97/60/562759760.db2.gz GIKGILWDETZVHR-YSJGZBICSA-N 1 1 812.981 8.178 1 30 KKEFMO C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)cc1 ZINC000095592836 562776053 /nfs/dbraw/zinc/77/60/53/562776053.db2.gz NABJRKRPLBDFTB-HSZRJFAPSA-N 1 1 504.118 6.924 1 30 KKEFMO CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCC[N@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272754 562794193 /nfs/dbraw/zinc/79/41/93/562794193.db2.gz JJRIHZXJNJJRQU-RVPFXGPFSA-N 1 1 607.581 7.775 1 30 KKEFMO 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 562794202 /nfs/dbraw/zinc/79/42/02/562794202.db2.gz JQCZWOCCKGVJGU-PQVMPVIMSA-N 1 1 628.685 6.284 1 30 KKEFMO CN1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@@H](c1ccccc1F)[C@@H]1CCCC[N@H+]1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272751 562794233 /nfs/dbraw/zinc/79/42/33/562794233.db2.gz HNLWREQNJLQCMQ-RVPFXGPFSA-N 1 1 574.671 6.746 1 30 KKEFMO CCCCc1ccc(S(=O)(=O)n2c3ccccc3c(/C=N/N3CC[NH+](C)CC3)c2-c2ccccc2)cc1 ZINC000096921206 562801341 /nfs/dbraw/zinc/80/13/41/562801341.db2.gz UNTGEJOLEALQOV-UQRQXUALSA-N 1 1 514.695 5.469 1 30 KKEFMO CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)c3ccc(C[NH+]4CCN(C)CC4)cc3)cc2)cc1 ZINC000096928302 562802863 /nfs/dbraw/zinc/80/28/63/562802863.db2.gz SQJMEIRFCPTONA-UHFFFAOYSA-N 1 1 544.659 5.566 1 30 KKEFMO Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC(C)C)CC1 ZINC000101193550 562809863 /nfs/dbraw/zinc/80/98/63/562809863.db2.gz ZGJVAXUVAGKDTA-JBWQAJIJSA-N 1 1 554.808 6.915 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2cccs2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102968076 562813756 /nfs/dbraw/zinc/81/37/56/562813756.db2.gz KNRYCYOSNFATTJ-ASEVRIRKSA-N 1 1 518.082 6.756 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2cccs2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102968074 562813775 /nfs/dbraw/zinc/81/37/75/562813775.db2.gz KNRYCYOSNFATTJ-MQUVWFDZSA-N 1 1 518.082 6.756 1 30 KKEFMO 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+]1CCOCC1 ZINC000103241751 562819627 /nfs/dbraw/zinc/81/96/27/562819627.db2.gz MACCQUMXBBWOAC-KHCQQFKBSA-N 1 1 566.764 5.376 1 30 KKEFMO C[N@@H+](CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)[C@H]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000103245790 562819831 /nfs/dbraw/zinc/81/98/31/562819831.db2.gz FAGPUVVORNQRKF-QPQHGXMVSA-N 1 1 505.637 7.301 1 30 KKEFMO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)C[N@@H+](C)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150161363 562842900 /nfs/dbraw/zinc/84/29/00/562842900.db2.gz DQAMWQYTZJIFDW-UHFFFAOYSA-N 1 1 511.645 5.613 1 30 KKEFMO 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 562848769 /nfs/dbraw/zinc/84/87/69/562848769.db2.gz WOHMJNKGVJONJX-BPIWETCFSA-N 1 1 720.904 7.281 1 30 KKEFMO 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 562852419 /nfs/dbraw/zinc/85/24/19/562852419.db2.gz QJRHZIXUAZTIGD-FGZHOGPDSA-N 1 1 702.540 7.489 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309967 562854586 /nfs/dbraw/zinc/85/45/86/562854586.db2.gz FNGXBGVKCLKUCT-ZNTNEXAZSA-N 1 1 654.598 9.102 1 30 KKEFMO COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])CC(C)C)CC[C@@]34C)[C@@H]2C1 ZINC000169349370 562862476 /nfs/dbraw/zinc/86/24/76/562862476.db2.gz BABHCBMSWBBWGB-WDIPUWLYSA-N 1 1 597.881 7.425 1 30 KKEFMO COc1cc(C(=O)O[C@H](C)OC(=O)NC[C@@H](O)CO)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967524 562874641 /nfs/dbraw/zinc/87/46/41/562874641.db2.gz CJAGLCLDEDPZNP-GDMDCXFDSA-N 1 1 777.649 5.823 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221468765 562878962 /nfs/dbraw/zinc/87/89/62/562878962.db2.gz FPZCWCYCRZUEPX-SOGQKCCMSA-N 1 1 601.653 5.908 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@H](c1ccccc1Cl)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221467475 562878987 /nfs/dbraw/zinc/87/89/87/562878987.db2.gz JQSUUSZHKMMGBH-VSLXKARGSA-N 1 1 634.563 6.936 1 30 KKEFMO 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 562879300 /nfs/dbraw/zinc/87/93/00/562879300.db2.gz SPHHBGXKDZMAIZ-OAOOKAIFSA-N 1 1 500.569 5.242 1 30 KKEFMO COCCOCCOC(=O)O[C@@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000222075410 562879537 /nfs/dbraw/zinc/87/95/37/562879537.db2.gz FIUSPLAVQUMADZ-TUXSEUNSSA-N 1 1 806.687 7.560 1 30 KKEFMO 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 562882502 /nfs/dbraw/zinc/88/25/02/562882502.db2.gz SDIARYHLHLQDHS-SGLBNIPSSA-N 1 1 698.576 8.035 1 30 KKEFMO O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)NCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000299868258 562895044 /nfs/dbraw/zinc/89/50/44/562895044.db2.gz ZLUNEAOVVNOYNU-OVCLIPMQSA-N 1 1 514.025 6.172 1 30 KKEFMO 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 562899330 /nfs/dbraw/zinc/89/93/30/562899330.db2.gz NCIBLXKYFQIEMZ-WYDHRNNASA-N 1 1 656.952 6.695 1 30 KKEFMO O=S(=O)(c1ccc(C2C=C3C(=[NH+]c4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@H]3S2)cc1)N1CCOCC1 ZINC000474609655 562905592 /nfs/dbraw/zinc/90/55/92/562905592.db2.gz SBLVRPLGGUNEMO-GIGWZHCTSA-N 1 1 595.146 5.332 1 30 KKEFMO CC(C)CC[C@]1(Cc2ccccc2)N=CC([C@@]2(Cc3ccccc3)NC=C([C@]3(CCC[NH3+])NC=C([C@@]4(CC(C)C)NC=C(Cc5ccccc5)C4=O)C3=O)C2=O)C1=O ZINC000653737395 562909728 /nfs/dbraw/zinc/90/97/28/562909728.db2.gz OJAXFIGABSTFEW-XDFNOTDQSA-N 1 1 780.026 6.116 1 30 KKEFMO C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4[NH3+])c2)c1 ZINC000085629776 565162128 /nfs/dbraw/zinc/16/21/28/565162128.db2.gz AUMDPZLYRHPZRQ-LLVYCVRXSA-N 1 1 692.877 6.730 1 30 biogenic,in-vitro KKEFMO COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)c(Cc2c[nH+]c(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630684 565163436 /nfs/dbraw/zinc/16/34/36/565163436.db2.gz NZJHEMIIZCBUJO-FOCLMDBBSA-N 1 1 612.855 8.885 1 30 biogenic,in-vitro KKEFMO CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630625 565163662 /nfs/dbraw/zinc/16/36/62/565163662.db2.gz BJJAPTDVAXAAST-QSRYBZNWSA-N 1 1 600.800 7.077 1 30 biogenic,in-vitro KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351248 571850634 /nfs/dbraw/zinc/85/06/34/571850634.db2.gz YTPWZBXRZAQHQB-IAOVBKTDSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351247 571850657 /nfs/dbraw/zinc/85/06/57/571850657.db2.gz YTPWZBXRZAQHQB-UWIVNEJUSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351610 571851059 /nfs/dbraw/zinc/85/10/59/571851059.db2.gz YDFMRHVTUVJMHS-BHSFRWCYSA-N 1 1 695.861 6.096 1 30 endogenous,in-man KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499377 574413076 /nfs/dbraw/zinc/41/30/76/574413076.db2.gz YTPWZBXRZAQHQB-MRBYAVROSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO C=C(/C=C/C=C(/CO)[C@@H]1[C@@H](O)[C@]23C[C@H]1CCC[C@@]2(O)CCC(=C(C)C(=O)Cc1cccc2c1CC(=O)N[C@@H]2[NH3+])[C@H]3CCCO)CCC=C(C)C ZINC000085567073 517314393 /nfs/dbraw/zinc/31/43/93/517314393.db2.gz SWZCZCVNENWMMN-LEARVIHYSA-N 1 1 686.934 5.603 1 30 biogenic,in-vitro KKEFMO O=C(c1cccc(F)c1)N1CCC2(CCC[N@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238004 561694489 /nfs/dbraw/zinc/69/44/89/561694489.db2.gz LWLCOAIEBMYDIA-UHFFFAOYSA-N 1 1 502.474 6.382 1 30 KKEFMO O=C(c1cccc(F)c1)N1CCC2(CCC[N@@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238004 561694491 /nfs/dbraw/zinc/69/44/91/561694491.db2.gz LWLCOAIEBMYDIA-UHFFFAOYSA-N 1 1 502.474 6.382 1 30 KKEFMO COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCCc4[nH+]c(C)c(C)cc43)[C@@H]2O)c1 ZINC000008035706 561704760 /nfs/dbraw/zinc/70/47/60/561704760.db2.gz AOAWANZBETVPQK-OLONBWAZSA-N 1 1 531.653 5.162 1 30 KKEFMO C[N@@H+](CCCCCCCOc1ccc2c(c1)O/C(=C\c1cccc3ccccc13)C2=O)Cc1cccc(O)c1 ZINC000013646421 561722559 /nfs/dbraw/zinc/72/25/59/561722559.db2.gz VNNYYOOOBVNSEE-NVMPUMLXSA-N 1 1 521.657 7.623 1 30 KKEFMO Cc1c(CC[NH+]2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3 ZINC000013740431 561726054 /nfs/dbraw/zinc/72/60/54/561726054.db2.gz BMLOOALXKYLMRW-ZHACJKMWSA-N 1 1 504.678 5.860 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000017577452 561756636 /nfs/dbraw/zinc/75/66/36/561756636.db2.gz UHKGDMSGACBLBS-FGTIVYAPSA-N 1 1 542.726 8.914 3 30 KKEFMO 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 561756742 /nfs/dbraw/zinc/75/67/42/561756742.db2.gz UKEVTMRHQKMCHA-BFHZZPLDSA-N 1 1 570.058 8.314 3 30 KKEFMO CCOc1cc(Nc2c3sc(-c4csc(CN5CC[NH+](C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357853 561761756 /nfs/dbraw/zinc/76/17/56/561761756.db2.gz CHFMVOVWMVEJEK-UHFFFAOYSA-N 1 1 558.560 7.093 1 30 KKEFMO CCOc1cc(Nc2c3sc(-c4csc(C[NH+]5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357853 561761757 /nfs/dbraw/zinc/76/17/57/561761757.db2.gz CHFMVOVWMVEJEK-UHFFFAOYSA-N 1 1 558.560 7.093 1 30 KKEFMO CCN1CC[NH+](CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000023357806 561761783 /nfs/dbraw/zinc/76/17/83/561761783.db2.gz BIEFBSIFAKMKOT-UHFFFAOYSA-N 1 1 544.483 5.580 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263630 561775922 /nfs/dbraw/zinc/77/59/22/561775922.db2.gz IHQOGGCMRWUGRD-PSXMRANNSA-N 1 1 602.841 8.330 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026264028 561775939 /nfs/dbraw/zinc/77/59/39/561775939.db2.gz JMPPRCIZOKGGHN-KDXMTYKHSA-N 1 1 636.858 8.730 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@H]([NH+](C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388065 561784937 /nfs/dbraw/zinc/78/49/37/561784937.db2.gz ZCXLYGVZLHNYBD-PWPDTINHSA-N 1 1 740.617 6.504 1 30 KKEFMO CN(C)CCC/[NH+]=C1\C[C@H](c2cccc(Br)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027085397 561836149 /nfs/dbraw/zinc/83/61/49/561836149.db2.gz AZZHOTXPIMZWCS-DFIGIENVSA-N 1 1 502.840 5.126 1 30 KKEFMO C[NH+](C)CCC/N=C1\C[C@H](c2cccc(Br)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027085397 561836150 /nfs/dbraw/zinc/83/61/50/561836150.db2.gz AZZHOTXPIMZWCS-DFIGIENVSA-N 1 1 502.840 5.126 1 30 KKEFMO CN(C)CCC/[NH+]=C1\C[C@H](c2ccc(C3CCCCC3)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086552 561836465 /nfs/dbraw/zinc/83/64/65/561836465.db2.gz CLPLBSVGTWCRQV-IENMMRBYSA-N 1 1 506.090 6.411 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109651 561841079 /nfs/dbraw/zinc/84/10/79/561841079.db2.gz JHWKNYKSZPWENW-SHQCIBLASA-N 1 1 571.740 5.571 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109546 561841161 /nfs/dbraw/zinc/84/11/61/561841161.db2.gz VADVJYSBKIRQSJ-BZKUTMRRSA-N 1 1 633.811 7.000 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109858 561841190 /nfs/dbraw/zinc/84/11/90/561841190.db2.gz YGEMLJZSHJRCLM-OZXSUGGESA-N 1 1 557.713 5.181 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027179912 561841616 /nfs/dbraw/zinc/84/16/16/561841616.db2.gz MEGVWTLKRYCWEG-FIBWVYCGSA-N 1 1 619.784 6.610 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(C[N@@H+](C)CCc3cccnc3)n2c1=O ZINC000027322766 561852997 /nfs/dbraw/zinc/85/29/97/561852997.db2.gz LDMUORPNCGWILW-UHFFFAOYSA-N 1 1 653.730 6.247 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)Cc3ccccc3)n2c1=O ZINC000027329816 561854502 /nfs/dbraw/zinc/85/45/02/561854502.db2.gz LKDKLQFYRMRYMV-UHFFFAOYSA-N 1 1 578.644 5.644 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)Cc3ccccc3)n2c1=O ZINC000027329816 561854504 /nfs/dbraw/zinc/85/45/04/561854504.db2.gz LKDKLQFYRMRYMV-UHFFFAOYSA-N 1 1 578.644 5.644 1 30 KKEFMO CC(C)[NH+](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)C(C)C ZINC000027428817 561858947 /nfs/dbraw/zinc/85/89/47/561858947.db2.gz UENVXBNURKGZEE-KHWNGSORSA-N 1 1 631.637 7.278 1 30 KKEFMO Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337438 561913592 /nfs/dbraw/zinc/91/35/92/561913592.db2.gz IGAKJJAQQCFWMA-GDLZYMKVSA-N 1 1 571.607 5.302 1 30 KKEFMO 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 561945638 /nfs/dbraw/zinc/94/56/38/561945638.db2.gz ZITAAGHESDRMMV-BBFADADBSA-N 1 1 511.041 5.152 1 30 KKEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)CC1)c1ccc(F)cc1F ZINC000028712541 561953032 /nfs/dbraw/zinc/95/30/32/561953032.db2.gz RWBXRJFYKDEKNP-MWKDUONYSA-N 1 1 571.459 5.324 1 30 KKEFMO C[C@@]1([NH3+])Cc2cc(F)cc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O ZINC000028950046 561981224 /nfs/dbraw/zinc/98/12/24/561981224.db2.gz NCLDYOVAVJUCRI-QIKUIUABSA-N 1 1 565.620 5.924 1 30 KKEFMO C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028962164 561984430 /nfs/dbraw/zinc/98/44/30/561984430.db2.gz USLBBTJSNCNHAB-WKULSOCRSA-N 1 1 532.895 5.566 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(OC2CCCCC2)cc1 ZINC000029210799 562005805 /nfs/dbraw/zinc/00/58/05/562005805.db2.gz TVRSCCKYOHTFCB-UHFFFAOYSA-N 1 1 516.642 5.671 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(CC2CCCCC2)cc1 ZINC000029213600 562006177 /nfs/dbraw/zinc/00/61/77/562006177.db2.gz JULVJZMGBLJVSG-UHFFFAOYSA-N 1 1 514.670 6.083 1 30 KKEFMO C[N@H+](CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCCc1ccccc1 ZINC000029334795 562014182 /nfs/dbraw/zinc/01/41/82/562014182.db2.gz DZYAZCNJUMXAKS-UHFFFAOYSA-N 1 1 559.866 7.692 1 30 KKEFMO C[N@H+](CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1)CCCc1ccccc1 ZINC000029344335 562016013 /nfs/dbraw/zinc/01/60/13/562016013.db2.gz QZVLHDOTWLFXEP-JGCGQSQUSA-N 1 1 580.284 7.955 1 30 KKEFMO 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 562051459 /nfs/dbraw/zinc/05/14/59/562051459.db2.gz PBMMLHKLSNPEHF-ZLFJBEIYSA-N 1 1 555.719 5.273 1 30 KKEFMO CN1CC[NH+](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 562058525 /nfs/dbraw/zinc/05/85/25/562058525.db2.gz QXIJKQBZACKAMG-OROMBRFGSA-N 1 1 543.609 5.308 1 30 KKEFMO N#Cc1c[nH]c(=O)c(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157855 562069584 /nfs/dbraw/zinc/06/95/84/562069584.db2.gz IMMIYXMQLAQCFS-UHFFFAOYSA-N 1 1 547.556 6.255 1 30 KKEFMO N#Cc1cncc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157857 562069614 /nfs/dbraw/zinc/06/96/14/562069614.db2.gz IJJCMSQNNRCBFX-UHFFFAOYSA-N 1 1 531.557 6.962 1 30 KKEFMO CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085596481 560063483 /nfs/dbraw/zinc/06/34/83/560063483.db2.gz DKZZIHGPGSZQFC-MDZDMXLPSA-N 1 1 514.666 6.298 1 30 biogenic,in-vitro KKEFMO CC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)[C@@H](O)[C@@H](CCC1)CC2 ZINC000085631943 560067840 /nfs/dbraw/zinc/06/78/40/560067840.db2.gz OHYIEIQCAKWRGQ-ANWXMJJJSA-N 1 1 584.781 5.933 1 30 biogenic,in-vitro KKEFMO CCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000043101041 562645908 /nfs/dbraw/zinc/64/59/08/562645908.db2.gz UQUGTJRIPXJMFZ-VTEORPDTSA-N 1 1 580.854 6.922 1 30 KKEFMO CC(=NCCCCCCCCCCCC[NH+]=C(C)NOC(=O)Nc1ccccc1)NOC(=O)Nc1ccccc1 ZINC000043587367 562650016 /nfs/dbraw/zinc/65/00/16/562650016.db2.gz DCSBHLFFZJEEDV-UHFFFAOYSA-N 1 1 552.720 7.231 1 30 KKEFMO 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 562653189 /nfs/dbraw/zinc/65/31/89/562653189.db2.gz ZHLUVZLBVXFTAL-LKDLBOPUSA-N 1 1 578.539 8.623 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+](CCO)C(C)(C)C)c(OC)cc32)cc1Cl ZINC000044361602 562655750 /nfs/dbraw/zinc/65/57/50/562655750.db2.gz BUMQSVFAPVTCJE-UHFFFAOYSA-N 1 1 637.250 7.358 1 30 KKEFMO N#Cc1cccc(/C=C/C(=O)NC2CCC(CC[N@H+]3CCc4ccc(-c5cnccn5)cc4CC3)CC2)c1 ZINC000045195385 562658897 /nfs/dbraw/zinc/65/88/97/562658897.db2.gz ICZJXRSPMOWTKB-IZZDOVSWSA-N 1 1 505.666 5.194 1 30 KKEFMO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cc4ccc(Br)cc4[nH]3)CC1)C2 ZINC000045229219 562659591 /nfs/dbraw/zinc/65/95/91/562659591.db2.gz OENXZBDOLAIKKG-UHFFFAOYSA-N 1 1 505.460 5.539 1 30 KKEFMO CCCCCCCC[N@H+]1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1 ZINC000048307386 562663091 /nfs/dbraw/zinc/66/30/91/562663091.db2.gz FIBUCPFFURDPTL-UHFFFAOYSA-N 1 1 500.687 6.992 1 30 KKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)C1 ZINC000049605024 562665242 /nfs/dbraw/zinc/66/52/42/562665242.db2.gz FLAIAAOSWATEKX-NRFANRHFSA-N 1 1 534.582 6.650 1 30 KKEFMO CCOc1cc(CC)ccc1C1CC[NH+](CCN2CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049626446 562667147 /nfs/dbraw/zinc/66/71/47/562667147.db2.gz SDBABRMFWQPOCW-UHFFFAOYSA-N 1 1 578.801 6.508 1 30 KKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)C1 ZINC000049777906 562680624 /nfs/dbraw/zinc/68/06/24/562680624.db2.gz FSGGMXVFJBGWIB-OAQYLSRUSA-N 1 1 534.582 6.650 1 30 KKEFMO O=C1c2cccc3cccc(c23)[C@]12[NH2+][C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1Cl)[C@]21CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O ZINC000049889553 562692215 /nfs/dbraw/zinc/69/22/15/562692215.db2.gz CNGJBHUQLBJQPL-XTQYJSETSA-N 1 1 683.462 10.796 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCC[NH+]4CCOCC4)c(OC)cc32)cc1Br ZINC000049898569 562692657 /nfs/dbraw/zinc/69/26/57/562692657.db2.gz XYRVZXOZXKFNNS-UHFFFAOYSA-N 1 1 650.647 6.740 1 30 KKEFMO 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 562700494 /nfs/dbraw/zinc/70/04/94/562700494.db2.gz ZXZJSVKKBYHDOA-MWSYKCOMSA-N 1 1 584.151 7.270 1 30 KKEFMO CCCCCCC[N@H+]1CC=C[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000064652196 562708936 /nfs/dbraw/zinc/70/89/36/562708936.db2.gz QYOUFMBYHMPDAR-CZNDPXEESA-N 1 1 528.712 7.358 3 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124440 562712713 /nfs/dbraw/zinc/71/27/13/562712713.db2.gz IPJKXLIQGCWSNB-DHUJRADRSA-N 1 1 551.694 6.559 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124440 562712714 /nfs/dbraw/zinc/71/27/14/562712714.db2.gz IPJKXLIQGCWSNB-DHUJRADRSA-N 1 1 551.694 6.559 1 30 KKEFMO CCCCCCCCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107837 562721383 /nfs/dbraw/zinc/72/13/83/562721383.db2.gz FETMPOJCXLZOLD-QNGWXLTQSA-N 1 1 652.875 7.686 1 30 KKEFMO CCCCCCCCCCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107836 562721397 /nfs/dbraw/zinc/72/13/97/562721397.db2.gz FETMPOJCXLZOLD-DIPNUNPCSA-N 1 1 652.875 7.686 1 30 KKEFMO CC(C)Cc1cc(C(=O)NCC2(C#N)CC[NH+](Cc3ccccc3C(F)(F)F)CC2)nn1-c1ccccc1 ZINC000072123501 562724738 /nfs/dbraw/zinc/72/47/38/562724738.db2.gz DPTRCDFPVZGURD-UHFFFAOYSA-N 1 1 523.603 5.625 1 30 KKEFMO N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CC[NH+](CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(F)cc4O)CC3)CC2)cc1 ZINC000072149431 562730058 /nfs/dbraw/zinc/73/00/58/562730058.db2.gz AUXLEXOOIRAZSB-UHFFFAOYSA-N 1 1 695.786 7.126 1 30 KKEFMO 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 562731134 /nfs/dbraw/zinc/73/11/34/562731134.db2.gz MWBGOWFRPRXURP-QTDMJQBRSA-N 1 1 588.707 6.303 1 30 KKEFMO CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000073162884 562734177 /nfs/dbraw/zinc/73/41/77/562734177.db2.gz ISEQNYHFMBKSNB-HOXVFRLBSA-N 1 1 525.730 6.781 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921808 562738853 /nfs/dbraw/zinc/73/88/53/562738853.db2.gz IDCBXBPZTIGYLV-RRPNLBNLSA-N 1 1 602.791 6.479 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921808 562738854 /nfs/dbraw/zinc/73/88/54/562738854.db2.gz IDCBXBPZTIGYLV-RRPNLBNLSA-N 1 1 602.791 6.479 1 30 KKEFMO 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 562743601 /nfs/dbraw/zinc/74/36/01/562743601.db2.gz VWCSGFVUTGZUSN-HWCFGDHISA-N 1 1 615.794 5.907 1 30 KKEFMO 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 562747862 /nfs/dbraw/zinc/74/78/62/562747862.db2.gz RYLXNIBUJUTFDK-NRFANRHFSA-N 1 1 612.605 8.447 1 30 KKEFMO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545332 562758049 /nfs/dbraw/zinc/75/80/49/562758049.db2.gz UHIJFHPHVXEEAI-GDLZYMKVSA-N 1 1 770.900 7.154 1 30 KKEFMO 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 562761293 /nfs/dbraw/zinc/76/12/93/562761293.db2.gz LQLIXLQXXVQGEH-QKYFPKMVSA-N 1 1 820.901 7.960 1 30 KKEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095559351 562762674 /nfs/dbraw/zinc/76/26/74/562762674.db2.gz PMYMJPKVSQYYHQ-FGZHOGPDSA-N 1 1 510.974 5.489 1 30 KKEFMO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2 ZINC000095576865 562770749 /nfs/dbraw/zinc/77/07/49/562770749.db2.gz CLGRDIKRJXQZCJ-NQFKHPPRSA-N 1 1 503.643 5.672 1 30 KKEFMO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCCCCc1cc(C)[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095576865 562770750 /nfs/dbraw/zinc/77/07/50/562770750.db2.gz CLGRDIKRJXQZCJ-NQFKHPPRSA-N 1 1 503.643 5.672 1 30 KKEFMO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCCCCc1cc(C)[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095576865 562770751 /nfs/dbraw/zinc/77/07/51/562770751.db2.gz CLGRDIKRJXQZCJ-NQFKHPPRSA-N 1 1 503.643 5.672 1 30 KKEFMO CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCC[NH+]4CCCCC4)cc3)c2OCCN2CCCCC2)O1 ZINC000095586046 562773790 /nfs/dbraw/zinc/77/37/90/562773790.db2.gz XCNCIVYGIYRNEA-RVDMUPIBSA-N 1 1 544.736 6.496 1 30 KKEFMO Cc1nccn1CCCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCCn4cc[nH+]c4C)cc3)C2=O)cc1 ZINC000095608409 562783504 /nfs/dbraw/zinc/78/35/04/562783504.db2.gz VZRXUBJZTOZFQY-YESHOFFLSA-N 1 1 564.730 7.245 1 30 KKEFMO CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC[N@@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612138 562785262 /nfs/dbraw/zinc/78/52/62/562785262.db2.gz PDCSYBRMRYSJDP-IPTRRSJPSA-N 1 1 764.396 8.481 1 30 KKEFMO CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC[N@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612138 562785263 /nfs/dbraw/zinc/78/52/63/562785263.db2.gz PDCSYBRMRYSJDP-IPTRRSJPSA-N 1 1 764.396 8.481 1 30 KKEFMO 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 562794134 /nfs/dbraw/zinc/79/41/34/562794134.db2.gz MHSPYVYKYLJZIU-HUAZARHOSA-N 1 1 607.581 7.775 1 30 KKEFMO COc1ccc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(OC)cc3)[N@H+]2C)cc1 ZINC000096931350 562803238 /nfs/dbraw/zinc/80/32/38/562803238.db2.gz SEGBEXLBZNQFNH-WMPKNSHKSA-N 1 1 534.609 5.451 1 30 KKEFMO COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096934419 562803825 /nfs/dbraw/zinc/80/38/25/562803825.db2.gz BLWXQMFGFDPBKH-WJBJUIIOSA-N 1 1 605.779 6.241 1 30 KKEFMO C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCc2ccccc2)cc1 ZINC000100759720 562807677 /nfs/dbraw/zinc/80/76/77/562807677.db2.gz PDYKBWWWBZWQCR-VZRBIBDDSA-N 1 1 507.722 7.101 1 30 KKEFMO 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 562808715 /nfs/dbraw/zinc/80/87/15/562808715.db2.gz IYUIEIUSJIXZIL-AZSVPQILSA-N 1 1 532.582 5.517 1 30 KKEFMO CCCCCCCCCCCCC[C@@]1(CCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101973711 562812425 /nfs/dbraw/zinc/81/24/25/562812425.db2.gz ZKOHDTVXQCOZKM-LJAQVGFWSA-N 1 1 562.773 7.865 1 30 KKEFMO 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 562813333 /nfs/dbraw/zinc/81/33/33/562813333.db2.gz TUDPGFIDCKVNGY-DUOCIXOMSA-N 1 1 639.742 5.044 1 30 KKEFMO CCCCCCN1C(=O)CN=C1Nc1ccc2cc3ccc(NC4=NCC(=O)N4CCCCCC)cc3[nH+]c2c1 ZINC000102822895 562813396 /nfs/dbraw/zinc/81/33/96/562813396.db2.gz WGTORGXLODLMPO-UHFFFAOYSA-N 1 1 541.700 5.387 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102972432 562813766 /nfs/dbraw/zinc/81/37/66/562813766.db2.gz LTHWFMQTAXKQOD-TXFKAVCVSA-N 1 1 546.498 7.348 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccco2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102968072 562813773 /nfs/dbraw/zinc/81/37/73/562813773.db2.gz HRPVTBQJXWTETP-ASEVRIRKSA-N 1 1 502.014 6.287 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974498 562813805 /nfs/dbraw/zinc/81/38/05/562813805.db2.gz NLWBLKZDFXPVRE-KJABBYTOSA-N 1 1 542.079 6.703 1 30 KKEFMO CC1=CC(C=CC(=O)c2ccc(Br)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102975441 562813821 /nfs/dbraw/zinc/81/38/21/562813821.db2.gz XNJDHLCJZOWIHM-DKRXSHJASA-N 1 1 548.868 6.431 1 30 KKEFMO Cc1cc(C)c(Oc2cc(NC3CC[NH+](Cc4ccc(S(N)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103251473 562820336 /nfs/dbraw/zinc/82/03/36/562820336.db2.gz FJLHYEUMHDFALT-UHFFFAOYSA-N 1 1 597.745 5.533 1 30 KKEFMO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)ONC(=[NH2+])c5ccc(Br)cc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921492 562831010 /nfs/dbraw/zinc/83/10/10/562831010.db2.gz ZHKNYAVCIUECEW-QQRWRABKSA-N 1 1 557.529 6.123 1 30 KKEFMO Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CC[N@H+](C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150026061 562842865 /nfs/dbraw/zinc/84/28/65/562842865.db2.gz KCRIVTINZFZXFN-UHFFFAOYSA-N 1 1 507.682 5.575 1 30 KKEFMO 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 562844514 /nfs/dbraw/zinc/84/45/14/562844514.db2.gz WGGALJABDXBZJI-LLASVLJYSA-N 1 1 656.765 6.074 1 30 KKEFMO 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 562848504 /nfs/dbraw/zinc/84/85/04/562848504.db2.gz WOHMJNKGVJONJX-VXYYMZAVSA-N 1 1 720.904 7.281 1 30 KKEFMO 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 562848772 /nfs/dbraw/zinc/84/87/72/562848772.db2.gz WOHMJNKGVJONJX-ALIFZMQTSA-N 1 1 720.904 7.281 1 30 KKEFMO 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 562851886 /nfs/dbraw/zinc/85/18/86/562851886.db2.gz JXTAMIXHZPMMRQ-FNHKZSGOSA-N 1 1 567.652 6.925 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNC(=O)c2ccc3c(c2)OCO3)C1 ZINC000169294845 562852311 /nfs/dbraw/zinc/85/23/11/562852311.db2.gz JBRADNIHEDHWFN-GTWYHSLGSA-N 1 1 574.549 7.359 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309610 562854385 /nfs/dbraw/zinc/85/43/85/562854385.db2.gz IIZYNSHNXIKFHS-YYDJUVGSSA-N 1 1 668.625 9.492 1 30 KKEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310765 562854956 /nfs/dbraw/zinc/85/49/56/562854956.db2.gz RRXRBGRCZWKFLK-MUUNZHRXSA-N 1 1 628.556 5.495 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311511 562855206 /nfs/dbraw/zinc/85/52/06/562855206.db2.gz IKSKRQXHVURXBT-QXYPEYEASA-N 1 1 565.673 5.630 1 30 KKEFMO CCCCCCCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000169313094 562855555 /nfs/dbraw/zinc/85/55/55/562855555.db2.gz XFJMYFDCGODBGZ-UHFFFAOYSA-N 1 1 535.689 5.001 1 30 KKEFMO COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169324004 562857261 /nfs/dbraw/zinc/85/72/61/562857261.db2.gz DKXNGEZUOBKLSD-KEIPNQJHSA-N 1 1 578.666 5.323 1 30 KKEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[NH+]3CCCCC3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353261 562863420 /nfs/dbraw/zinc/86/34/20/562863420.db2.gz YKYNOJOHNWMVFE-YSWVDNRSSA-N 1 1 611.849 5.505 1 30 KKEFMO COCCOCCOCCOC(=O)O[C@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000204967589 562874665 /nfs/dbraw/zinc/87/46/65/562874665.db2.gz FHRFCMCITYBOQO-ALACOFHUSA-N 1 1 850.740 7.576 1 30 KKEFMO COc1cc(C(=O)O[C@@H](C)OC(=O)NC[C@@H](O)CO)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967544 562874667 /nfs/dbraw/zinc/87/46/67/562874667.db2.gz CJAGLCLDEDPZNP-HNAKHQBVSA-N 1 1 777.649 5.823 1 30 KKEFMO COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299865293 562894343 /nfs/dbraw/zinc/89/43/43/562894343.db2.gz TVXJSQHDZPRDIU-YIXHJXPBSA-N 1 1 515.997 5.400 1 30 KKEFMO COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000299865276 562894346 /nfs/dbraw/zinc/89/43/46/562894346.db2.gz TVSQIYHAKCFAMI-GIDUJCDVSA-N 1 1 544.051 6.180 1 30 KKEFMO CCCN1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@@H+]4CCC)C=C3)cc2)C=C1 ZINC000377848838 562896398 /nfs/dbraw/zinc/89/63/98/562896398.db2.gz DESWGSKHXGIWNM-UHFFFAOYSA-N 1 1 554.694 7.200 1 30 KKEFMO CCCN1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@H+]4CCC)C=C3)cc2)C=C1 ZINC000377848838 562896399 /nfs/dbraw/zinc/89/63/99/562896399.db2.gz DESWGSKHXGIWNM-UHFFFAOYSA-N 1 1 554.694 7.200 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCC(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000473248038 562905029 /nfs/dbraw/zinc/90/50/29/562905029.db2.gz LFWRLICXQATICR-ACPRRRJJSA-N 1 1 598.831 8.570 1 30 KKEFMO CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473249301 562905109 /nfs/dbraw/zinc/90/51/09/562905109.db2.gz UFQHMWJWRXIYJX-ULIXHMOOSA-N 1 1 739.951 9.766 1 30 KKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3ccc(=O)oc3c2)c1 ZINC000653823196 562914240 /nfs/dbraw/zinc/91/42/40/562914240.db2.gz YUVUWSUDMVTYOB-UHFFFAOYSA-N 1 1 508.659 6.533 1 30 KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)C=CN[C@H]4[NH3+])c2)c1 ZINC000150349237 565202522 /nfs/dbraw/zinc/20/25/22/565202522.db2.gz QIMJDAWURBWNTB-WNYZZIKZSA-N 1 1 646.808 7.408 1 30 biogenic,in-vitro KKEFMO 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)[NH+](C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351250 571850742 /nfs/dbraw/zinc/85/07/42/571850742.db2.gz YTPWZBXRZAQHQB-BPZLRULWSA-N 1 1 661.844 5.900 1 30 endogenous,in-man KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)[NH3+])ccc43)c2)c1 ZINC000085629725 291922250 /nfs/dbraw/zinc/92/22/50/291922250.db2.gz LKINIWDGLOOFNH-SWKSFIRPSA-N 1 1 658.819 6.700 1 30 biogenic,in-vitro KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000003987152 561692954 /nfs/dbraw/zinc/69/29/54/561692954.db2.gz IDIWZIDMIGABIO-BHVANESWSA-N 1 1 609.601 7.982 1 30 KKEFMO C[C@@H]1CN[C@@H](C)CN1C(Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)=[NH+]C1CCCCC1 ZINC000013581446 561720103 /nfs/dbraw/zinc/72/01/03/561720103.db2.gz LKFLMXAGXFBGSV-VQTJNVASSA-N 1 1 530.544 5.749 1 30 KKEFMO O=C(CCC[NH+]1CCN(C(=O)Oc2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820537 561732607 /nfs/dbraw/zinc/73/26/07/561732607.db2.gz ZSJGODPZNKYDSP-MUUNZHRXSA-N 1 1 501.652 5.935 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CC[C@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825010 561732819 /nfs/dbraw/zinc/73/28/19/561732819.db2.gz SFFVDAYHOJUHQB-HSZRJFAPSA-N 1 1 518.604 6.167 1 30 KKEFMO C[NH+](C)CCCc1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977456 561752338 /nfs/dbraw/zinc/75/23/38/561752338.db2.gz SZCUOFTYYJGMNW-UHFFFAOYSA-N 1 1 512.420 6.125 1 30 KKEFMO COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)CN2CCCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000017577259 561756606 /nfs/dbraw/zinc/75/66/06/561756606.db2.gz AGNFQBIQIBOCMT-KMMWKWRGSA-N 1 1 610.799 6.744 3 30 KKEFMO 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 561756669 /nfs/dbraw/zinc/75/66/69/561756669.db2.gz XBMSMJXYQWAKKP-PRDGSWKRSA-N 1 1 602.622 9.285 3 30 aggregator KKEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000022930933 561760300 /nfs/dbraw/zinc/76/03/00/561760300.db2.gz MVQUQGLRQPMJPU-UHFFFAOYSA-N 1 1 500.430 5.182 1 30 KKEFMO COc1cc(Nc2c3sc(-c4ccc(CN5CC[NH+](CCO)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357840 561761792 /nfs/dbraw/zinc/76/17/92/561761792.db2.gz UMSARDQQPLVVRZ-UHFFFAOYSA-N 1 1 568.530 6.004 1 30 KKEFMO C=C(C)CN(CC)C(=O)c1ccc(C(c2ccccc2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3CCc2ccccc2)cc1 ZINC000026190178 561773406 /nfs/dbraw/zinc/77/34/06/561773406.db2.gz UNDWIPHFZSXVEW-CZFRINIUSA-N 1 1 504.718 7.396 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267128 561776493 /nfs/dbraw/zinc/77/64/93/561776493.db2.gz NZMGWSPYAYXUTJ-YTTGMZPUSA-N 1 1 546.733 6.856 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccs2)c(Cl)c1 ZINC000026824096 561821624 /nfs/dbraw/zinc/82/16/24/561821624.db2.gz OWXBYSRVRRDSOB-UHFFFAOYSA-N 1 1 568.124 6.221 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ccccn2)c(Cl)c1 ZINC000026833675 561823564 /nfs/dbraw/zinc/82/35/64/561823564.db2.gz QVYHMIGHIHBUPN-UHFFFAOYSA-N 1 1 562.095 6.159 1 30 KKEFMO Cc1[nH+]cc(CN(C(=O)C2CC2)c2ccc(S(=O)(=O)c3ccccc3)c(C)c2)n1Cc1ccc(C#N)cc1 ZINC000026984385 561831607 /nfs/dbraw/zinc/83/16/07/561831607.db2.gz JSSPICRJTGGIKU-UHFFFAOYSA-N 1 1 524.646 5.196 1 30 KKEFMO CN(C)CCC/[NH+]=C1\C[C@@H](c2cccc(Br)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027085390 561836195 /nfs/dbraw/zinc/83/61/95/561836195.db2.gz AZZHOTXPIMZWCS-BMJQMZGESA-N 1 1 502.840 5.126 1 30 KKEFMO C[NH+](C)CCC/N=C1\C[C@@H](c2cccc(Br)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027085390 561836196 /nfs/dbraw/zinc/83/61/96/561836196.db2.gz AZZHOTXPIMZWCS-BMJQMZGESA-N 1 1 502.840 5.126 1 30 KKEFMO CC[NH+](CC)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091989 561837444 /nfs/dbraw/zinc/83/74/44/561837444.db2.gz UHPRXWKJDLMRRN-OCSYKJHCSA-N 1 1 519.995 6.162 1 30 KKEFMO CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2c(Cl)c2sc(NC(=O)C[NH+](CC)CC)nc21 ZINC000027106849 561840302 /nfs/dbraw/zinc/84/03/02/561840302.db2.gz KGKBOKUHHLWSQP-UHFFFAOYSA-N 1 1 555.126 5.596 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4C[C@@H](C)N(C)[C@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317342 561851917 /nfs/dbraw/zinc/85/19/17/561851917.db2.gz UZWNDXWGPCUGGI-QZTJIDSGSA-N 1 1 558.510 5.967 1 30 KKEFMO COc1ccc(-c2c(C#N)c3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(C(=O)OC(C2CC2)C2CC2)cn3Cc2ccccc2F)cc1 ZINC000027320378 561852408 /nfs/dbraw/zinc/85/24/08/561852408.db2.gz CSEQSALABAVZMY-UHFFFAOYSA-N 1 1 659.762 6.251 1 30 KKEFMO CC1=C(CCCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2c(O)cccc2C1=O ZINC000027426937 561858538 /nfs/dbraw/zinc/85/85/38/561858538.db2.gz FAIRTFKOJZPOTL-UHFFFAOYSA-N 1 1 709.243 8.151 1 30 KKEFMO CC1=C(CCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000027427991 561858753 /nfs/dbraw/zinc/85/87/53/561858753.db2.gz HOBWXZYFWZTFSY-UHFFFAOYSA-N 1 1 651.163 7.275 1 30 KKEFMO 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 561898979 /nfs/dbraw/zinc/89/89/79/561898979.db2.gz QXILTVSZVUBYFU-TWNSHOTESA-N 1 1 585.768 5.899 1 30 KKEFMO 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 561900542 /nfs/dbraw/zinc/90/05/42/561900542.db2.gz GLLOSAKUXNYYDK-YAFDPGIASA-N 1 1 682.725 7.675 1 30 KKEFMO N#Cc1cc(Cc2c3ccc(O)cc3sc2-c2ccc(OCC[NH+]3CCCC3)cc2)ccc1CN1CCCC1 ZINC000028224392 561907676 /nfs/dbraw/zinc/90/76/76/561907676.db2.gz FEGBXVNWDFYFQV-UHFFFAOYSA-N 1 1 537.729 6.807 1 30 KKEFMO 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 561907955 /nfs/dbraw/zinc/90/79/55/561907955.db2.gz YFIFXXYJJRIEKS-CGQYIYCSSA-N 1 1 625.766 5.900 1 30 KKEFMO 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 561934346 /nfs/dbraw/zinc/93/43/46/561934346.db2.gz MIZWJDQIHFJVAY-NGOKVRLYSA-N 1 1 565.501 5.517 1 30 KKEFMO 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 561945697 /nfs/dbraw/zinc/94/56/97/561945697.db2.gz ZITAAGHESDRMMV-DSZDGCDSSA-N 1 1 511.041 5.152 1 30 KKEFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000028868984 561973752 /nfs/dbraw/zinc/97/37/52/561973752.db2.gz IZRFSGDNQRHHKW-UHFFFAOYSA-N 1 1 506.477 5.725 1 30 KKEFMO C[C@@]1([NH3+])Cc2cccc(c2F)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O ZINC000028950050 561981185 /nfs/dbraw/zinc/98/11/85/561981185.db2.gz FSUITZHTFWCAJP-KAODMTDESA-N 1 1 565.620 5.924 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(NCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000029123848 561996985 /nfs/dbraw/zinc/99/69/85/561996985.db2.gz FTSXEZYNUAAYEI-UHFFFAOYSA-N 1 1 516.429 5.308 1 30 KKEFMO CC1=C(CCCCCC(=O)N(CCNc2cc[nH+]c3cc(Cl)ccc23)C(C)C)C(=O)c2ccccc2C1=O ZINC000029135502 562004500 /nfs/dbraw/zinc/00/45/00/562004500.db2.gz XKRVUMQWMSBUSJ-UHFFFAOYSA-N 1 1 532.084 6.883 1 30 KKEFMO CCCCCCCCCC(=O)O[C@@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000036271169 562053096 /nfs/dbraw/zinc/05/30/96/562053096.db2.gz IXQPQADYPIEKQC-BHVANESWSA-N 1 1 620.825 8.504 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000036284675 562053326 /nfs/dbraw/zinc/05/33/26/562053326.db2.gz WJCKGSXDUATLFL-JTHBVZDNSA-N 1 1 587.578 5.719 1 30 KKEFMO 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 562055403 /nfs/dbraw/zinc/05/54/03/562055403.db2.gz FYOURDLECHXYOY-CSEYDVTNSA-N 1 1 564.542 5.638 1 30 KKEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351885 562059336 /nfs/dbraw/zinc/05/93/36/562059336.db2.gz HLFHVXOJWTYKGT-ZLZBJJAKSA-N 1 1 524.084 5.333 1 30 KKEFMO CN1CC[NH+](CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000036351849 562059403 /nfs/dbraw/zinc/05/94/03/562059403.db2.gz RZAHQOKAMIJMDX-RSYZWFLXSA-N 1 1 523.512 5.306 1 30 KKEFMO N#Cc1cccc(-c2ccc([C@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157866 562069772 /nfs/dbraw/zinc/06/97/72/562069772.db2.gz IFIJZCFVDUUXOH-HKBQPEDESA-N 1 1 528.075 6.847 1 30 KKEFMO 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 562089206 /nfs/dbraw/zinc/08/92/06/562089206.db2.gz DQYFOYVDENZYRV-UJTDLHSNSA-N 1 1 513.766 7.513 1 30 KKEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631964 560067722 /nfs/dbraw/zinc/06/77/22/560067722.db2.gz GVIRDUZDJWMOII-RICZFJBFSA-N 1 1 558.743 5.543 1 30 biogenic,in-vitro KKEFMO 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 562652639 /nfs/dbraw/zinc/65/26/39/562652639.db2.gz LUXUTSSYKSKDDA-FIPFOOKPSA-N 1 1 580.588 7.923 1 30 KKEFMO 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 562656482 /nfs/dbraw/zinc/65/64/82/562656482.db2.gz IBILHHFHRZSQRD-BBDZAIBCSA-N 1 1 558.509 5.987 1 30 KKEFMO CC[NH+](CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045366306 562662079 /nfs/dbraw/zinc/66/20/79/562662079.db2.gz XZXLYGGNQBZOND-AWSUPERCSA-N 1 1 524.749 7.422 1 30 KKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)C1 ZINC000049605023 562665235 /nfs/dbraw/zinc/66/52/35/562665235.db2.gz FLAIAAOSWATEKX-OAQYLSRUSA-N 1 1 534.582 6.650 1 30 KKEFMO Cc1cc(OCCC[N@@H+]2CCCC[C@@H]2C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049626270 562667096 /nfs/dbraw/zinc/66/70/96/562667096.db2.gz TZLFDBMYRJBFKW-QFIPXVFZSA-N 1 1 594.539 7.065 1 30 KKEFMO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4cccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)c4)c3)CC2)nc1 ZINC000049626868 562667412 /nfs/dbraw/zinc/66/74/12/562667412.db2.gz BYCZZYSZPSFYFF-UHFFFAOYSA-N 1 1 538.577 6.505 1 30 KKEFMO CC[N@@H+](CCNC(=NC(=O)c1ccccc1)Oc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000049694686 562669654 /nfs/dbraw/zinc/66/96/54/562669654.db2.gz BNVUKRIQSUQTEQ-UHFFFAOYSA-N 1 1 594.115 7.024 1 30 KKEFMO CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH+]4CCN(C)CC4)ccc(c32)C1=O ZINC000049767247 562677514 /nfs/dbraw/zinc/67/75/14/562677514.db2.gz MDPZMHALCGZHRB-UHFFFAOYSA-N 1 1 506.735 6.016 1 30 KKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc21)c1ccccc1 ZINC000049767780 562677691 /nfs/dbraw/zinc/67/76/91/562677691.db2.gz SKOYWRWQJVQEOC-XHWIWGEHSA-N 1 1 527.686 6.802 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)CC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777038 562679519 /nfs/dbraw/zinc/67/95/19/562679519.db2.gz GQCOATKLTLZXLW-ONUIUJJFSA-N 1 1 588.701 6.195 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCN(CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)[NH2+]C2(C)C)C(C)C)cc1OC ZINC000049793605 562684992 /nfs/dbraw/zinc/68/49/92/562684992.db2.gz OJBLWTBFVWJEGT-PGUFJCEWSA-N 1 1 561.811 6.850 1 30 KKEFMO CC[NH+]1CCN(CC/C=C/c2ccc3c(c2)ncc(C#N)c3Nc2ccc(Sc3nccn3C)c(Cl)c2)CC1 ZINC000049877677 562690246 /nfs/dbraw/zinc/69/02/46/562690246.db2.gz OYAMULIHRWEUAR-GQCTYLIASA-N 1 1 558.155 6.429 1 30 KKEFMO COC(=O)c1c(C#N)c(OC)cc(O)c1CSC[C@@H](C[NH+]1CCCCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000049917981 562694295 /nfs/dbraw/zinc/69/42/95/562694295.db2.gz ATAKTGQQKNDKTJ-LJQANCHMSA-N 1 1 597.719 5.291 1 30 KKEFMO 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 562701139 /nfs/dbraw/zinc/70/11/39/562701139.db2.gz MIEZOKPKWGNDIY-VUGUGDOLSA-N 1 1 618.637 8.350 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140734 562702541 /nfs/dbraw/zinc/70/25/41/562702541.db2.gz ACDLZFMUEWWOET-AREMUKBSSA-N 1 1 588.764 6.233 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140734 562702542 /nfs/dbraw/zinc/70/25/42/562702542.db2.gz ACDLZFMUEWWOET-AREMUKBSSA-N 1 1 588.764 6.233 1 30 KKEFMO C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140732 562702579 /nfs/dbraw/zinc/70/25/79/562702579.db2.gz ACDLZFMUEWWOET-SANMLTNESA-N 1 1 588.764 6.233 1 30 KKEFMO C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140732 562702580 /nfs/dbraw/zinc/70/25/80/562702580.db2.gz ACDLZFMUEWWOET-SANMLTNESA-N 1 1 588.764 6.233 1 30 KKEFMO 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 562704628 /nfs/dbraw/zinc/70/46/28/562704628.db2.gz ZITAAGHESDRMMV-FVBUEAAESA-N 1 1 511.041 5.152 1 30 KKEFMO CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccc(Cl)cc1)[C@@]21CN(C)C/C(=C\c2ccc(Cl)cc2)C1=O ZINC000064559845 562708440 /nfs/dbraw/zinc/70/84/40/562708440.db2.gz OLHDUJIEUCBXIR-SDLPPEJASA-N 1 1 546.498 5.479 1 30 KKEFMO CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccc(Cl)cc1)[C@@]21CN(C)C/C(=C\c2ccc(Cl)cc2)C1=O ZINC000064559845 562708441 /nfs/dbraw/zinc/70/84/41/562708441.db2.gz OLHDUJIEUCBXIR-SDLPPEJASA-N 1 1 546.498 5.479 1 30 KKEFMO 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 562734769 /nfs/dbraw/zinc/73/47/69/562734769.db2.gz QCDWZKNKEIEYII-QOEFJPBVSA-N 1 1 607.876 8.897 1 30 KKEFMO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000084654865 562747381 /nfs/dbraw/zinc/74/73/81/562747381.db2.gz GSYALSJFNZWMOG-BFVXCJDLSA-N 1 1 578.838 6.619 1 30 KKEFMO C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@H](C)[N@H+]1Cc1ccccc1C(F)(F)F ZINC000095549119 562759763 /nfs/dbraw/zinc/75/97/63/562759763.db2.gz OSVKWGISTRDGRF-CKIYMEHHSA-N 1 1 798.954 7.931 1 30 KKEFMO C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@H](C)[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000095549119 562759764 /nfs/dbraw/zinc/75/97/64/562759764.db2.gz OSVKWGISTRDGRF-CKIYMEHHSA-N 1 1 798.954 7.931 1 30 KKEFMO N#Cc1cc(C[NH+](CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)ccn1 ZINC000095556596 562761835 /nfs/dbraw/zinc/76/18/35/562761835.db2.gz MOYXUUKKDXOLRX-UHFFFAOYSA-N 1 1 749.820 7.493 1 30 KKEFMO COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2OC)C1=O ZINC000095590747 562775346 /nfs/dbraw/zinc/77/53/46/562775346.db2.gz UGCUKCYPAMRIBT-PJIGKQEJSA-N 1 1 603.719 5.304 1 30 KKEFMO COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2OC)C1=O ZINC000095590747 562775347 /nfs/dbraw/zinc/77/53/47/562775347.db2.gz UGCUKCYPAMRIBT-PJIGKQEJSA-N 1 1 603.719 5.304 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 ZINC000095591633 562775682 /nfs/dbraw/zinc/77/56/82/562775682.db2.gz VTDKVLOPDSWYSF-RUQYIBFVSA-N 1 1 681.447 7.901 1 30 KKEFMO O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 ZINC000095591633 562775683 /nfs/dbraw/zinc/77/56/83/562775683.db2.gz VTDKVLOPDSWYSF-RUQYIBFVSA-N 1 1 681.447 7.901 1 30 KKEFMO N#CCCC[NH+]1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3o/c2=N\c2ccccc2)CC1 ZINC000095601461 562779647 /nfs/dbraw/zinc/77/96/47/562779647.db2.gz RSUBWEPWSHIRRG-MEIHLTSWSA-N 1 1 570.491 6.106 1 30 KKEFMO 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 562789822 /nfs/dbraw/zinc/78/98/22/562789822.db2.gz YTBOMPZNOCTSRG-DQUZMXRDSA-N 1 1 706.909 5.871 1 30 KKEFMO 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 562789826 /nfs/dbraw/zinc/78/98/26/562789826.db2.gz VUKKQKWUKXUOKX-HZPSQHKISA-N 1 1 652.905 6.386 1 30 KKEFMO COc1cc(C)c(Cl)cc1S(=O)(=O)n1c2ccccc2c(/C=N/N2CC[NH+](C)CC2)c1-c1ccccc1 ZINC000096921199 562801336 /nfs/dbraw/zinc/80/13/36/562801336.db2.gz KUESICBAFAVYLK-NDZAJKAJSA-N 1 1 537.085 5.097 1 30 KKEFMO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]CCS(C)(=O)=O)o1 ZINC000096928289 562802857 /nfs/dbraw/zinc/80/28/57/562802857.db2.gz YRXYQXDOPAYQGP-UHFFFAOYSA-N 1 1 569.058 5.027 1 30 KKEFMO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000096933796 562803697 /nfs/dbraw/zinc/80/36/97/562803697.db2.gz XGUQGRIMPQZQHP-VZCXXUHHSA-N 1 1 573.781 6.841 1 30 KKEFMO C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934426 562803915 /nfs/dbraw/zinc/80/39/15/562803915.db2.gz ZKXRUYBBIZVVIO-WEWGFSBGSA-N 1 1 547.699 5.070 1 30 KKEFMO CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1 ZINC000101149156 562809535 /nfs/dbraw/zinc/80/95/35/562809535.db2.gz WDAJTWMMIMSMEW-UHFFFAOYSA-N 1 1 632.890 6.267 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@@]2(C1)[C@H](c1cccc3ccccc31)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103262856 562821688 /nfs/dbraw/zinc/82/16/88/562821688.db2.gz CIGWHVQNGHCCQD-AFCOQHGVSA-N 1 1 603.722 6.537 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@@]2(C1)[C@H](c1cccc3ccccc31)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103262856 562821689 /nfs/dbraw/zinc/82/16/89/562821689.db2.gz CIGWHVQNGHCCQD-AFCOQHGVSA-N 1 1 603.722 6.537 1 30 KKEFMO Cc1cccc(N2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)[nH+]1 ZINC000116983895 562829630 /nfs/dbraw/zinc/82/96/30/562829630.db2.gz PADYSLXFLATJTB-UHFFFAOYSA-N 1 1 520.559 5.915 1 30 KKEFMO C=C[C@]12C=C[C@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596028 562846629 /nfs/dbraw/zinc/84/66/29/562846629.db2.gz AXXGCYQJMBDANR-UKBNPBOMSA-N 1 1 700.836 5.238 1 30 KKEFMO C=C[C@]12C=C[C@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596028 562846630 /nfs/dbraw/zinc/84/66/30/562846630.db2.gz AXXGCYQJMBDANR-UKBNPBOMSA-N 1 1 700.836 5.238 1 30 KKEFMO 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 562848495 /nfs/dbraw/zinc/84/84/95/562848495.db2.gz WOHMJNKGVJONJX-RVVODLCASA-N 1 1 720.904 7.281 1 30 KKEFMO 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 562848512 /nfs/dbraw/zinc/84/85/12/562848512.db2.gz URRSSYRSFVEQPP-VGSBBYIWSA-N 1 1 637.773 6.517 1 30 KKEFMO 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 562848775 /nfs/dbraw/zinc/84/87/75/562848775.db2.gz WOHMJNKGVJONJX-PSXGQTHKSA-N 1 1 720.904 7.281 1 30 KKEFMO COC1=C(OC)C(=O)C(CCCCCCCCCC[N@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307497 562853809 /nfs/dbraw/zinc/85/38/09/562853809.db2.gz GGELCRADQUXOFN-UHFFFAOYSA-N 1 1 600.800 6.985 1 30 KKEFMO C=C1C(=O)C(CCCCCCCCCC[N@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C(=O)C1OC ZINC000169307499 562853821 /nfs/dbraw/zinc/85/38/21/562853821.db2.gz KOOSJFOLTKRWLJ-UHFFFAOYSA-N 1 1 584.801 7.401 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2)cc1 ZINC000169309605 562854390 /nfs/dbraw/zinc/85/43/90/562854390.db2.gz IZCQWXHEIJHETL-SHHOIMCASA-N 1 1 634.180 8.838 1 30 KKEFMO COc1ccc(Oc2ccccc2NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309599 562854394 /nfs/dbraw/zinc/85/43/94/562854394.db2.gz IZVVCJZWHYJPNE-UHFFFAOYSA-N 1 1 600.550 8.924 1 30 KKEFMO Clc1ccc2c(NCCCCN=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309935 562854511 /nfs/dbraw/zinc/85/45/11/562854511.db2.gz IDFLBJCHTIMSCB-UHFFFAOYSA-N 1 1 604.969 9.569 1 30 KKEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[NH+]3CCCC3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353260 562863434 /nfs/dbraw/zinc/86/34/34/562863434.db2.gz IAKHMNAZDYYUNZ-TYXVSMKASA-N 1 1 597.822 5.115 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1C[C@@H](O)C[N@H+]1C ZINC000169710311 562870602 /nfs/dbraw/zinc/87/06/02/562870602.db2.gz MGJMZWXLGRKRAN-XLGCXCGNSA-N 1 1 599.091 5.436 1 30 KKEFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105526 562874958 /nfs/dbraw/zinc/87/49/58/562874958.db2.gz JXHRDCVCWWSSDS-ANYBSYGZSA-N 1 1 570.740 5.773 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(C)cc1)[C@H](c1ccccc1)[NH2+][C@@]21c2ccccc2NC1=O ZINC000221468307 562878968 /nfs/dbraw/zinc/87/89/68/562878968.db2.gz MSMAJQJDHZWCFA-UTEUYPQWSA-N 1 1 593.727 6.246 1 30 KKEFMO COCCOCCNC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000224041003 562880196 /nfs/dbraw/zinc/88/01/96/562880196.db2.gz JGHFHBOSDORGTB-QXVSIQMFSA-N 1 1 791.676 6.744 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000253679946 562882822 /nfs/dbraw/zinc/88/28/22/562882822.db2.gz WJCKGSXDUATLFL-GGAORHGYSA-N 1 1 587.578 5.719 1 30 KKEFMO O=C(CCCCCC[N@H+]1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299860920 562893058 /nfs/dbraw/zinc/89/30/58/562893058.db2.gz JYHCJPBDYPBEKW-AATRIKPKSA-N 1 1 501.631 5.232 1 30 KKEFMO O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)N=C1C=CC(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)C=C1 ZINC000377634159 562895945 /nfs/dbraw/zinc/89/59/45/562895945.db2.gz VZTLRROWZGALCS-UHFFFAOYSA-O 1 1 745.881 6.010 1 30 KKEFMO CCN1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@@H+]4CC)C=C3)cc2)C=C1 ZINC000377848850 562896461 /nfs/dbraw/zinc/89/64/61/562896461.db2.gz PCMBMQXPVJZJJG-UHFFFAOYSA-N 1 1 526.640 6.420 1 30 KKEFMO CCN1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@H+]4CC)C=C3)cc2)C=C1 ZINC000377848850 562896462 /nfs/dbraw/zinc/89/64/62/562896462.db2.gz PCMBMQXPVJZJJG-UHFFFAOYSA-N 1 1 526.640 6.420 1 30 KKEFMO Cc1nccn1CC1=CC(=CN[C@@H]2CCCC[C@H]2NC=C2C=C(Cn3cc[nH+]c3C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1 ZINC000377848863 562896471 /nfs/dbraw/zinc/89/64/71/562896471.db2.gz QYKDUYCNHPNRAV-KKLWWLSJSA-O 1 1 623.866 6.037 1 30 KKEFMO CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(CC[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000473134910 562900586 /nfs/dbraw/zinc/90/05/86/562900586.db2.gz DGULRYKTCHEJJV-UHFFFAOYSA-N 1 1 613.843 8.416 1 30 KKEFMO COc1cc(-c2ccc3[nH+]cc(C(=O)C4CC4)c(N[C@H]4CC[C@@H](CN(C)CC#N)CC4)c3c2)cc(Cl)c1O ZINC000473215453 562904049 /nfs/dbraw/zinc/90/40/49/562904049.db2.gz MZCOGFKCFVQDRI-CXGRPWHSSA-N 1 1 533.072 5.710 1 30 KKEFMO COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CC[NH+](C)CC1)CC2 ZINC000653727853 562909240 /nfs/dbraw/zinc/90/92/40/562909240.db2.gz YGWRLCLAUPOHOX-PNFNHJRFSA-N 1 1 626.227 5.635 1 30 KKEFMO Cc1c2cc(C#N)n(Cc3c[nH]nn3)c2ccc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737445 562909765 /nfs/dbraw/zinc/90/97/65/562909765.db2.gz YJMQZRJEJVTXJE-UHFFFAOYSA-N 1 1 565.629 5.174 1 30 KKEFMO COc1cc2c(cc(C#N)n2Cc2c[nH]nn2)c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653738942 562909978 /nfs/dbraw/zinc/90/99/78/562909978.db2.gz YPEBLSPIUFKGDE-UHFFFAOYSA-N 1 1 595.655 5.182 1 30 KKEFMO COc1cccc(/C=C2\CCC/C(=C\c3ccc(OCCC[NH+]4CCOCC4)c(OC)c3)C2=O)c1OC ZINC000653760022 562911220 /nfs/dbraw/zinc/91/12/20/562911220.db2.gz FBPSAISKAOUQHH-XGXYRHPYSA-N 1 1 507.627 5.034 1 30 KKEFMO CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H](CC(=O)c4cc[nH]c4)c4ccc(C(N)[NH3+])cc4)c3)c2)CCCC1 ZINC000085629785 565162182 /nfs/dbraw/zinc/16/21/82/565162182.db2.gz SVPNQVNEHQJNKH-HAHBWNJQSA-N 1 1 676.878 7.963 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1 ZINC000085630525 565162954 /nfs/dbraw/zinc/16/29/54/565162954.db2.gz DDTPCQNEZKGRMC-OJANRJRPSA-N 1 1 601.788 5.464 1 30 biogenic,in-vitro KKEFMO CCc1cnc(N)cc1CC[C@H](O)CC[C@@H]1C#C[C@H]([C@H](O)CCCC[C@@H]2C[NH2+][C@@H]3CC(=O)CC[C@@H]3C2)C(=O)CCc2cc(OC)c(O)cc21 ZINC000085631122 565163449 /nfs/dbraw/zinc/16/34/49/565163449.db2.gz BNIOGGSHGCSUQP-QULABYDZSA-N 1 1 673.895 5.201 1 30 biogenic,in-vitro KKEFMO N#Cc1ccc(C[N@@H+]2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1 ZINC000003956109 561690910 /nfs/dbraw/zinc/69/09/10/561690910.db2.gz YBPKVRYVDCLJDO-UHFFFAOYSA-N 1 1 509.494 6.114 1 30 KKEFMO N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](CCCCCO)CC2)c1 ZINC000003987154 561692965 /nfs/dbraw/zinc/69/29/65/561692965.db2.gz PAKQKODTRSUOFG-UMSFTDKQSA-N 1 1 605.610 6.945 1 30 KKEFMO 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 561704845 /nfs/dbraw/zinc/70/48/45/561704845.db2.gz MRTIEDLPTXQBSF-DTIBNGPASA-N 1 1 718.895 7.862 1 30 KKEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1cccc(F)c1)Nc1ccccc1 ZINC000013489680 561715973 /nfs/dbraw/zinc/71/59/73/561715973.db2.gz WXQHHWNBEINPKT-IZLXSDGUSA-N 1 1 531.701 5.325 1 30 KKEFMO C[C@@H]1CN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)C[C@@H](C)N1 ZINC000013581448 561720043 /nfs/dbraw/zinc/72/00/43/561720043.db2.gz QDDPPGFVMRPNTQ-WOJBJXKFSA-N 1 1 530.544 5.749 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(C[NH+]5CCOCC5)c4)ccc32)c(Cl)cc1Cl ZINC000013819358 561732512 /nfs/dbraw/zinc/73/25/12/561732512.db2.gz RQDHXJAKYHOLIQ-UHFFFAOYSA-N 1 1 519.432 6.665 1 30 KKEFMO COc1cc(C(C)=O)ccc1OCCC[N@H+]1CC[C@@H](C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825003 561732849 /nfs/dbraw/zinc/73/28/49/561732849.db2.gz UOQLSPFWTCFDKF-RUZDIDTESA-N 1 1 504.577 5.777 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(C[NH+]5CCOCC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945450 561743129 /nfs/dbraw/zinc/74/31/29/561743129.db2.gz NSFWQMNOUSKVLA-UHFFFAOYSA-N 1 1 549.458 6.673 1 30 KKEFMO 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 561756648 /nfs/dbraw/zinc/75/66/48/561756648.db2.gz KXRSPKFRCJVEGW-SPDLUSOKSA-N 1 1 610.723 9.933 3 30 aggregator KKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938779 561760814 /nfs/dbraw/zinc/76/08/14/561760814.db2.gz YDAKKQICDQDIOC-BIWUZHOCSA-N 1 1 505.747 6.408 1 30 KKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938779 561760815 /nfs/dbraw/zinc/76/08/15/561760815.db2.gz YDAKKQICDQDIOC-BIWUZHOCSA-N 1 1 505.747 6.408 1 30 KKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938779 561760816 /nfs/dbraw/zinc/76/08/16/561760816.db2.gz YDAKKQICDQDIOC-BIWUZHOCSA-N 1 1 505.747 6.408 1 30 KKEFMO COc1cc(Nc2c3sc(-c4csc(CN5CC[NH+](C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023254508 561761374 /nfs/dbraw/zinc/76/13/74/561761374.db2.gz XNGKHQGQQBWFHB-UHFFFAOYSA-N 1 1 544.533 6.703 1 30 KKEFMO COc1cc(Nc2c3sc(-c4csc(C[NH+]5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023254508 561761376 /nfs/dbraw/zinc/76/13/76/561761376.db2.gz XNGKHQGQQBWFHB-UHFFFAOYSA-N 1 1 544.533 6.703 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@H+]2Cc3cc(O)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026256991 561774995 /nfs/dbraw/zinc/77/49/95/561774995.db2.gz UJJKCMUVGUGTQF-HKBQPEDESA-N 1 1 532.706 6.814 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCC[N@@H+]2Cc3cc(O)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026256991 561774997 /nfs/dbraw/zinc/77/49/97/561774997.db2.gz UJJKCMUVGUGTQF-HKBQPEDESA-N 1 1 532.706 6.814 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260643 561775476 /nfs/dbraw/zinc/77/54/76/561775476.db2.gz JRRLDSSCWZFHKN-JGCGQSQUSA-N 1 1 552.781 7.124 1 30 KKEFMO COc1ccc([C@@](C#N)(CCCCCCCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263607 561775874 /nfs/dbraw/zinc/77/58/74/561775874.db2.gz IZEJYKHRRCVIEM-KDXMTYKHSA-N 1 1 644.922 9.500 1 30 KKEFMO COc1cc2c(cc1O)C[N@@H+](CCCCC[C@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265235 561776177 /nfs/dbraw/zinc/77/61/77/561776177.db2.gz OWGYKOSLGHUKQB-WJOKGBTCSA-N 1 1 538.754 6.821 1 30 KKEFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027081030 561835043 /nfs/dbraw/zinc/83/50/43/561835043.db2.gz DOJHCLMMZBGBQY-MUQYBZNMSA-N 1 1 650.824 5.147 1 30 KKEFMO N#C[C@@H](CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000026997435 561833516 /nfs/dbraw/zinc/83/35/16/561833516.db2.gz SMBHALUVUUYXQI-JUKUECOXSA-N 1 1 670.770 5.279 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/Cc1ccc(Cl)c(Cl)c1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027088829 561836950 /nfs/dbraw/zinc/83/69/50/561836950.db2.gz ISUAQWZXGIGUSW-LZVURBHGSA-N 1 1 565.806 7.937 1 30 KKEFMO CC[C@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106832 561840327 /nfs/dbraw/zinc/84/03/27/561840327.db2.gz SUJGSESYFOQYFR-ROUUACIJSA-N 1 1 528.748 6.611 1 30 KKEFMO CC[C@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106832 561840329 /nfs/dbraw/zinc/84/03/29/561840329.db2.gz SUJGSESYFOQYFR-ROUUACIJSA-N 1 1 528.748 6.611 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](C[C@@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109860 561841186 /nfs/dbraw/zinc/84/11/86/561841186.db2.gz YGEMLJZSHJRCLM-BVAGGSTKSA-N 1 1 557.713 5.181 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027407821 561855875 /nfs/dbraw/zinc/85/58/75/561855875.db2.gz CVOBQYJEMLBSKG-UHFFFAOYSA-N 1 1 593.659 5.082 1 30 KKEFMO CC1=C(CCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000027424736 561858227 /nfs/dbraw/zinc/85/82/27/561858227.db2.gz XHOFWWQWPSXKDG-UHFFFAOYSA-N 1 1 679.217 8.056 1 30 KKEFMO 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 561868766 /nfs/dbraw/zinc/86/87/66/561868766.db2.gz HLLXSXCPLYJSSX-DKILBFSYSA-N 1 1 670.522 7.255 1 30 KKEFMO 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 561898391 /nfs/dbraw/zinc/89/83/91/561898391.db2.gz UTVKHQZZUQTDQT-HTGHOQDLSA-N 1 1 571.741 5.509 1 30 KKEFMO C=C[C@@H]1C[N@@H+](C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000028126923 561905045 /nfs/dbraw/zinc/90/50/45/561905045.db2.gz HDRXESCDVUCCBX-FGZHOGPDSA-N 1 1 508.493 6.513 1 30 KKEFMO 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 561907611 /nfs/dbraw/zinc/90/76/11/561907611.db2.gz BNHPIVFPOYQMFP-UWFHWKMJSA-N 1 1 669.819 5.917 1 30 KKEFMO CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225236 561907874 /nfs/dbraw/zinc/90/78/74/561907874.db2.gz MHOBLDMCIRQQBQ-RLCJJCCPSA-N 1 1 581.713 5.884 1 30 KKEFMO CC[C@@H](c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCC[N@@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225236 561907876 /nfs/dbraw/zinc/90/78/76/561907876.db2.gz MHOBLDMCIRQQBQ-RLCJJCCPSA-N 1 1 581.713 5.884 1 30 KKEFMO 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 561909968 /nfs/dbraw/zinc/90/99/68/561909968.db2.gz QTLUMMWDPFWBSS-JIZBBPSKSA-N 1 1 531.716 6.091 1 30 KKEFMO O=C(C=NNc1ccc(Cl)cc1Cl)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028373963 561918936 /nfs/dbraw/zinc/91/89/36/561918936.db2.gz FKPFCUCKJURQCM-WCMJOSRZSA-N 1 1 506.865 6.772 1 30 KKEFMO C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C[N@@H+]1CC[C@H](O)C1 ZINC000028529501 561934191 /nfs/dbraw/zinc/93/41/91/561934191.db2.gz KEWLJSVNGHJZNQ-PPHZAIPVSA-N 1 1 551.474 5.127 1 30 KKEFMO C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C[N@H+]1CC[C@H](O)C1 ZINC000028529501 561934192 /nfs/dbraw/zinc/93/41/92/561934192.db2.gz KEWLJSVNGHJZNQ-PPHZAIPVSA-N 1 1 551.474 5.127 1 30 KKEFMO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCC[NH+]2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570219 561938585 /nfs/dbraw/zinc/93/85/85/561938585.db2.gz JIWGLAUBRTXBNX-XKKPCFNCSA-N 1 1 639.641 5.299 1 30 KKEFMO 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 561939750 /nfs/dbraw/zinc/93/97/50/561939750.db2.gz IDIPINAYGICHHM-ONLLFZDPSA-N 1 1 530.566 5.127 1 30 KKEFMO 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 561945641 /nfs/dbraw/zinc/94/56/41/561945641.db2.gz SMYCGWPRJSIKFL-CEEAJLFKSA-N 1 1 525.068 5.399 1 30 KKEFMO 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 561945833 /nfs/dbraw/zinc/94/58/33/561945833.db2.gz JSBKWKUNFQUTEC-DZHVBMTASA-N 1 1 525.068 5.540 1 30 KKEFMO N=C(N)Nc1nc([C@H](CC[NH+]2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702826 561947308 /nfs/dbraw/zinc/94/73/08/561947308.db2.gz WMZBGVXJAMWDEI-QFIPXVFZSA-N 1 1 612.644 5.755 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(-c3ccsc3)cs2)c1 ZINC000028763643 561958815 /nfs/dbraw/zinc/95/88/15/561958815.db2.gz DNRNNXQVZIWXFG-VQHVLOKHSA-N 1 1 556.819 6.604 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1 ZINC000028765000 561959412 /nfs/dbraw/zinc/95/94/12/561959412.db2.gz FAHCVJGLHJTTQB-VQHVLOKHSA-N 1 1 553.588 5.638 1 30 KKEFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028869001 561973776 /nfs/dbraw/zinc/97/37/76/561973776.db2.gz RFRIYEZLKPZDGU-UHFFFAOYSA-N 1 1 506.477 5.725 1 30 KKEFMO C[C@@]1([NH3+])Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O ZINC000028950054 561981256 /nfs/dbraw/zinc/98/12/56/561981256.db2.gz BXHPSYQIHJUXBU-QIKUIUABSA-N 1 1 583.610 6.063 1 30 KKEFMO CCCN1c2ccccc2[C@@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951573 561981681 /nfs/dbraw/zinc/98/16/81/561981681.db2.gz NIWAAOQMMJIQQE-MGBGTMOVSA-N 1 1 580.758 5.019 1 30 KKEFMO CCCN1c2ccccc2[C@@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951573 561981683 /nfs/dbraw/zinc/98/16/83/561981683.db2.gz NIWAAOQMMJIQQE-MGBGTMOVSA-N 1 1 580.758 5.019 1 30 KKEFMO N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH+]4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1 ZINC000029037194 561988415 /nfs/dbraw/zinc/98/84/15/561988415.db2.gz CCGWIBJBGYEFLK-UHFFFAOYSA-N 1 1 549.642 5.790 1 30 KKEFMO N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH+]4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1 ZINC000029037194 561988418 /nfs/dbraw/zinc/98/84/18/561988418.db2.gz CCGWIBJBGYEFLK-UHFFFAOYSA-N 1 1 549.642 5.790 1 30 KKEFMO COc1ccccc1C[N@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029345774 562016261 /nfs/dbraw/zinc/01/62/61/562016261.db2.gz MQBFVOJTCPVYPE-IZLXSDGUSA-N 1 1 543.737 5.194 1 30 KKEFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]([NH2+]CCN1CCCCC1)c1ccc(F)cc1 ZINC000034804174 562042942 /nfs/dbraw/zinc/04/29/42/562042942.db2.gz DMOJSPBEGXJTSX-NRFANRHFSA-N 1 1 505.478 5.296 1 30 KKEFMO O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269707 562053032 /nfs/dbraw/zinc/05/30/32/562053032.db2.gz VOALNYMYZLUFTA-UWDZLBDBSA-N 1 1 529.636 5.525 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@@H+](C)Cc1cccc2ccccc21 ZINC000036284533 562053188 /nfs/dbraw/zinc/05/31/88/562053188.db2.gz NTSIGIWMFNKJSL-UHFFFAOYSA-N 1 1 619.579 6.492 1 30 KKEFMO 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 562055299 /nfs/dbraw/zinc/05/52/99/562055299.db2.gz RUTKNWZWCDYBRI-NUYCEAJWSA-N 1 1 578.569 6.292 1 30 KKEFMO 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 562055337 /nfs/dbraw/zinc/05/53/37/562055337.db2.gz JTRGNZGZWJSRSX-NCEZUQNJSA-N 1 1 545.499 6.816 1 30 KKEFMO 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 562055487 /nfs/dbraw/zinc/05/54/87/562055487.db2.gz IEYQHTJOUJKMRE-XIEYUCHBSA-N 1 1 546.527 6.466 1 30 KKEFMO 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 562055501 /nfs/dbraw/zinc/05/55/01/562055501.db2.gz XPVWAIADFDEAFW-NUYCEAJWSA-N 1 1 560.554 6.810 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+](CCCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000040709478 562079133 /nfs/dbraw/zinc/07/91/33/562079133.db2.gz IZVROLMEXNRNHZ-WJOKGBTCSA-N 1 1 503.650 5.039 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+](CCCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000040709478 562079135 /nfs/dbraw/zinc/07/91/35/562079135.db2.gz IZVROLMEXNRNHZ-WJOKGBTCSA-N 1 1 503.650 5.039 1 30 KKEFMO CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000044387875 562656184 /nfs/dbraw/zinc/65/61/84/562656184.db2.gz SAZPOOODIYCHTC-JPAHBIMWSA-N 1 1 561.632 5.825 1 30 KKEFMO CC(=O)c1c[nH]c2ccc(C=CC(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc12 ZINC000045196001 562658929 /nfs/dbraw/zinc/65/89/29/562658929.db2.gz YOYDUBZUGXRRPT-IZZDOVSWSA-N 1 1 508.666 5.421 1 30 KKEFMO CCCCCCCNC(=O)NC[C@H]1CCC[N@@H+](CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000049625783 562666892 /nfs/dbraw/zinc/66/68/92/562666892.db2.gz VSYMJOCKAVGWBH-DQRYEYLNSA-N 1 1 539.592 6.275 1 30 KKEFMO 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 562668085 /nfs/dbraw/zinc/66/80/85/562668085.db2.gz FFKSKSAQGOOCPQ-ZMEFLVBSSA-N 1 1 710.937 8.960 1 30 KKEFMO C[N@@H+]1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049771596 562678208 /nfs/dbraw/zinc/67/82/08/562678208.db2.gz SAVKPETWBNNDMC-GDUVYRNQSA-N 1 1 706.358 8.701 1 30 KKEFMO C[N@H+]1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049771596 562678209 /nfs/dbraw/zinc/67/82/09/562678209.db2.gz SAVKPETWBNNDMC-GDUVYRNQSA-N 1 1 706.358 8.701 1 30 KKEFMO CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000049841166 562688076 /nfs/dbraw/zinc/68/80/76/562688076.db2.gz UPFPBFRLLWJJCT-BGHRTYBESA-N 1 1 627.399 7.294 1 30 KKEFMO CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000049841166 562688077 /nfs/dbraw/zinc/68/80/77/562688077.db2.gz UPFPBFRLLWJJCT-BGHRTYBESA-N 1 1 627.399 7.294 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)cc1Cl ZINC000049888711 562691403 /nfs/dbraw/zinc/69/14/03/562691403.db2.gz LUWFHHJOLCXYBM-UHFFFAOYSA-N 1 1 607.180 6.598 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCCN4CC[NH+](C)CC4)c(OC)cc32)cc1Cl ZINC000049889311 562691965 /nfs/dbraw/zinc/69/19/65/562691965.db2.gz ZVZSTMCHVCLBEI-UHFFFAOYSA-N 1 1 619.239 6.546 1 30 KKEFMO 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 562693340 /nfs/dbraw/zinc/69/33/40/562693340.db2.gz HLLXSXCPLYJSSX-ZVYFXHHISA-N 1 1 670.522 7.255 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000049908182 562693460 /nfs/dbraw/zinc/69/34/60/562693460.db2.gz KXOHHDDZONFBFK-SJARJILFSA-N 1 1 716.973 12.732 1 30 KKEFMO CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000049908182 562693461 /nfs/dbraw/zinc/69/34/61/562693461.db2.gz KXOHHDDZONFBFK-SJARJILFSA-N 1 1 716.973 12.732 1 30 KKEFMO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccccc3C#N)CC2)ncc1Br ZINC000053229263 562696632 /nfs/dbraw/zinc/69/66/32/562696632.db2.gz NVZCDOLEPUQGGF-UHFFFAOYSA-N 1 1 517.431 5.468 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCc2cc(I)c(OC)c(I)c2)C(C)C)cc1OC ZINC000058582664 562699970 /nfs/dbraw/zinc/69/99/70/562699970.db2.gz UXUCLBTWSCBUSS-AREMUKBSSA-N 1 1 676.377 6.294 1 30 KKEFMO 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 562700783 /nfs/dbraw/zinc/70/07/83/562700783.db2.gz GTNSRGRUCFLVRE-IRYADYCUSA-N 1 1 602.097 6.091 1 30 KKEFMO CCCCCCCCCCCCCCCCn1cc(C[N@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 ZINC000064409754 562704971 /nfs/dbraw/zinc/70/49/71/562704971.db2.gz SYHIMGGXKUOTHS-MGBGTMOVSA-N 1 1 601.831 7.428 1 30 KKEFMO CCCCCCCCCCCCCCCCn1cc(C[N@@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 ZINC000064409754 562704972 /nfs/dbraw/zinc/70/49/72/562704972.db2.gz SYHIMGGXKUOTHS-MGBGTMOVSA-N 1 1 601.831 7.428 1 30 KKEFMO 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)[C@H](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064503631 562706066 /nfs/dbraw/zinc/70/60/66/562706066.db2.gz JBOQVILCSXWFTD-ASKPWQBDSA-N 1 1 583.854 7.178 1 30 KKEFMO COc1cc(C#Cc2c3cc(-c4ccc(C[NH+]5CCOCC5)cc4)ccc3n(C)c2-c2cncn2C)cc(OC)c1 ZINC000064691715 562708976 /nfs/dbraw/zinc/70/89/76/562708976.db2.gz SSPFGEFFCRGEBS-UHFFFAOYSA-N 1 1 546.671 5.495 3 30 KKEFMO N#Cc1ccc(-c2ccc(NC(=O)[C@@H]([NH2+]CCN3CCCCC3)c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)cc2)cc1 ZINC000066101589 562711373 /nfs/dbraw/zinc/71/13/73/562711373.db2.gz SUUYNIREQJBNCI-WXCKSCCKSA-N 1 1 598.751 6.215 1 30 KKEFMO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCC[C@@H](CCCNS(=O)(=O)c2ccc(Br)cc2)C1 ZINC000072109142 562721552 /nfs/dbraw/zinc/72/15/52/562721552.db2.gz JTWIYPFIIKKSIS-QQWLQNCRSA-N 1 1 645.491 7.367 1 30 KKEFMO O=C(Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1 ZINC000072173031 562730716 /nfs/dbraw/zinc/73/07/16/562730716.db2.gz OQCAVMXSSFFHGS-NDEPHWFRSA-N 1 1 670.561 5.436 1 30 KKEFMO CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000095550454 562760213 /nfs/dbraw/zinc/76/02/13/562760213.db2.gz HYJPZDPATAQIEB-UMSFTDKQSA-N 1 1 778.017 9.213 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@H+]2CC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558059 562762312 /nfs/dbraw/zinc/76/23/12/562762312.db2.gz KEIDAWJRPFNTCH-JJZSEPQGSA-N 1 1 755.628 8.397 1 30 KKEFMO CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC([N@@H+]2CC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558059 562762311 /nfs/dbraw/zinc/76/23/11/562762311.db2.gz KEIDAWJRPFNTCH-JJZSEPQGSA-N 1 1 755.628 8.397 1 30 KKEFMO O=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CC/C1=C\c1ccc(OCCCC[NH+]2CCOCC2)cc1 ZINC000095595317 562776693 /nfs/dbraw/zinc/77/66/93/562776693.db2.gz KVAXLQRMQCOGSS-WWQQVGJXSA-N 1 1 574.762 5.499 1 30 KKEFMO N#Cc1cccc(C[NH+]2CCN(c3ccc(Br)cc3NC(=O)c3cc4ccccc4o/c3=N\c3ccccc3)CC2)c1 ZINC000095602114 562779955 /nfs/dbraw/zinc/77/99/55/562779955.db2.gz GRWKMHPYZNLNJQ-LLLYXHGFSA-N 1 1 618.535 6.874 1 30 KKEFMO CN(C(=O)N(C)[C@@H]1CC[N@@H+](C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096177823 562792427 /nfs/dbraw/zinc/79/24/27/562792427.db2.gz CSUAYJZRABTSRO-BJKOFHAPSA-N 1 1 609.608 5.787 1 30 KKEFMO CN(C(=O)N(C)[C@@H]1CC[N@H+](C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096177823 562792428 /nfs/dbraw/zinc/79/24/28/562792428.db2.gz CSUAYJZRABTSRO-BJKOFHAPSA-N 1 1 609.608 5.787 1 30 KKEFMO 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 562800230 /nfs/dbraw/zinc/80/02/30/562800230.db2.gz QZKRSGVUNAFTLB-NXFHQTIWSA-N 1 1 624.954 8.753 1 30 KKEFMO 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 562803877 /nfs/dbraw/zinc/80/38/77/562803877.db2.gz HBHXUMCLVUNDCP-JBTDRHFTSA-N 1 1 667.803 5.105 1 30 KKEFMO COc1cc(C(=O)C=CC2=CC(=CNCCNc3cc[nH+]c4cc(Cl)ccc34)C(=O)C(C)=C2)cc(OC)c1OC ZINC000102974244 562813795 /nfs/dbraw/zinc/81/37/95/562813795.db2.gz HJIGROUJRGKLIR-FMPDQMAESA-N 1 1 560.050 5.694 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccccc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974486 562813817 /nfs/dbraw/zinc/81/38/17/562813817.db2.gz MOJGKHGHWNXEPL-SXDZSCOOSA-N 1 1 512.053 6.694 1 30 KKEFMO CC[C@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974406 562813837 /nfs/dbraw/zinc/81/38/37/562813837.db2.gz JRPRAEUHTVZMCO-XQECCFILSA-N 1 1 556.106 7.093 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccccc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974483 562813849 /nfs/dbraw/zinc/81/38/49/562813849.db2.gz MOJGKHGHWNXEPL-WBXJQJAOSA-N 1 1 512.053 6.694 1 30 KKEFMO CC1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974394 562813855 /nfs/dbraw/zinc/81/38/55/562813855.db2.gz ICMPWJALKFLJBJ-BSUGEMKNSA-N 1 1 518.444 6.712 1 30 KKEFMO CCCCCCCCCCCC[N@@H+](C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000103226626 562817810 /nfs/dbraw/zinc/81/78/10/562817810.db2.gz ADEOLQDSPYKYCE-KRYSQPQISA-N 1 1 541.820 9.993 1 30 KKEFMO COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228601 562817957 /nfs/dbraw/zinc/81/79/57/562817957.db2.gz RZPCHQGQOHLKPP-FADJLKOXSA-N 1 1 592.693 5.631 1 30 KKEFMO Cc1cccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)[nH+]1 ZINC000118154760 562830188 /nfs/dbraw/zinc/83/01/88/562830188.db2.gz OKJYCTOXUDPOFF-UHFFFAOYSA-N 1 1 521.547 5.310 1 30 KKEFMO N#Cc1ccc2nc(C3CC[NH+](Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1 ZINC000166747844 562850492 /nfs/dbraw/zinc/85/04/92/562850492.db2.gz ONMDOXVKGNQXIO-UHFFFAOYSA-N 1 1 509.617 6.191 1 30 KKEFMO CC1=C(CCCCCCCCCC[N@H+]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C(=O)c2ccccc2C1=O ZINC000169307501 562853832 /nfs/dbraw/zinc/85/38/32/562853832.db2.gz RJCAILLAEXSJFW-UHFFFAOYSA-N 1 1 590.808 8.408 1 30 KKEFMO O=C(c1ccc(-c2ccccc2)cc1)N1CCC[N@@H+](CCCCCCCCCCC2=CC(=O)c3ccccc3C2=O)CC1 ZINC000169307502 562853835 /nfs/dbraw/zinc/85/38/35/562853835.db2.gz WNDHXVLJSCZMRV-UHFFFAOYSA-N 1 1 576.781 8.018 1 30 KKEFMO Clc1ccc2c(NCCCCN=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307705 562853910 /nfs/dbraw/zinc/85/39/10/562853910.db2.gz ZPTYESIZTOMBAF-UHFFFAOYSA-N 1 1 604.969 9.569 1 30 KKEFMO Clc1ccc2c(NCCCN=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307704 562853922 /nfs/dbraw/zinc/85/39/22/562853922.db2.gz PYZUFJACTRMJJU-UHFFFAOYSA-N 1 1 590.942 9.179 1 30 KKEFMO Clc1ccc(NC(=NCCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309945 562854501 /nfs/dbraw/zinc/85/45/01/562854501.db2.gz KDDZRHGKICXSSY-UHFFFAOYSA-N 1 1 639.414 10.222 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccccc3)cc2)cc1 ZINC000169309960 562854551 /nfs/dbraw/zinc/85/45/51/562854551.db2.gz CRQBHRXHXDWBKJ-SHHOIMCASA-N 1 1 634.180 8.838 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309956 562854593 /nfs/dbraw/zinc/85/45/93/562854593.db2.gz BLRJCMSBCVSSKL-UHFFFAOYSA-N 1 1 586.523 8.534 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309965 562854605 /nfs/dbraw/zinc/85/46/05/562854605.db2.gz SZMIENDWCSXMKT-YYDJUVGSSA-N 1 1 668.625 9.492 1 30 KKEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310761 562854938 /nfs/dbraw/zinc/85/49/38/562854938.db2.gz VCSOFIPCXSJEMQ-MUUNZHRXSA-N 1 1 584.105 5.386 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(C)cc1)[C@@H](c1ccccc1)[NH2+][C@@]21c2ccccc2NC1=O ZINC000169311540 562855182 /nfs/dbraw/zinc/85/51/82/562855182.db2.gz MSMAJQJDHZWCFA-YGWOXNOVSA-N 1 1 593.727 6.246 1 30 KKEFMO 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]5CCC[NH2+]5)CC[C@@]34C)[C@@H]2C1 ZINC000169349371 562862469 /nfs/dbraw/zinc/86/24/69/562862469.db2.gz RQMGPIZRCLARIR-YCUVPHTGSA-N 1 1 581.838 6.804 1 30 KKEFMO C#Cc1ccc2[nH]c3c(c2c1)CN1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]23CC[N@@H+]2C=CC[C@](CC)([C@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC ZINC000169369300 562864692 /nfs/dbraw/zinc/86/46/92/562864692.db2.gz MJNJPLCWFQEWLY-YXRHGRAISA-N 1 1 802.969 5.083 1 30 KKEFMO C#Cc1ccc2[nH]c3c(c2c1)CN1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]23CC[N@H+]2C=CC[C@](CC)([C@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC ZINC000169369300 562864693 /nfs/dbraw/zinc/86/46/93/562864693.db2.gz MJNJPLCWFQEWLY-YXRHGRAISA-N 1 1 802.969 5.083 1 30 KKEFMO C[C@H](CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CC[NH+](C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1 ZINC000169684981 562865072 /nfs/dbraw/zinc/86/50/72/562865072.db2.gz NJRGPFBQQZIIIB-GJZUVCINSA-N 1 1 684.694 5.162 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299831695 562885660 /nfs/dbraw/zinc/88/56/60/562885660.db2.gz FIORSHYNVPDAAK-UHFFFAOYSA-N 1 1 747.672 7.062 1 30 KKEFMO 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)cc1O ZINC000299863110 562893789 /nfs/dbraw/zinc/89/37/89/562893789.db2.gz KQTPGINGQCKWDP-NLICZUPQSA-N 1 1 602.135 5.149 1 30 KKEFMO 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)cc1O ZINC000299863110 562893790 /nfs/dbraw/zinc/89/37/90/562893790.db2.gz KQTPGINGQCKWDP-NLICZUPQSA-N 1 1 602.135 5.149 1 30 KKEFMO 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 562898118 /nfs/dbraw/zinc/89/81/18/562898118.db2.gz NCIBLXKYFQIEMZ-QEFWSVNOSA-N 1 1 656.952 6.695 1 30 KKEFMO 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 562898265 /nfs/dbraw/zinc/89/82/65/562898265.db2.gz XRSBBCFUQKCYAS-XUVWIJELSA-N 1 1 656.952 6.695 1 30 KKEFMO C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1 ZINC000473247407 562904977 /nfs/dbraw/zinc/90/49/77/562904977.db2.gz CQNLBGSXUTULGK-YQCHCMBFSA-N 1 1 623.838 6.812 1 30 KKEFMO C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1 ZINC000473247407 562904979 /nfs/dbraw/zinc/90/49/79/562904979.db2.gz CQNLBGSXUTULGK-YQCHCMBFSA-N 1 1 623.838 6.812 1 30 KKEFMO O=S(=O)(c1ccc(C2C=C3C(=[NH+]c4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@@H]3S2)cc1)N1CCOCC1 ZINC000474609654 562905596 /nfs/dbraw/zinc/90/55/96/562905596.db2.gz SBLVRPLGGUNEMO-FUFSCUOVSA-N 1 1 595.146 5.332 1 30 KKEFMO Fc1cccc(COc2ccc([NH+]=C3NC=N[C@@H]4SC(c5cccc(N6CCOCC6)c5)C=C34)cc2Cl)c1 ZINC000474609734 562905650 /nfs/dbraw/zinc/90/56/50/562905650.db2.gz UCOUUTMSCCZBSO-PWUYWRBVSA-N 1 1 549.071 6.286 1 30 KKEFMO CCCCCCCCCCCC[NH+]1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)nc3c2)CC1 ZINC000653905179 562917572 /nfs/dbraw/zinc/91/75/72/562917572.db2.gz PBRCYFDQLXGLLD-UHFFFAOYSA-N 1 1 578.805 8.522 1 30 KKEFMO C=C(/C=C/C=C(/CO)[C@H]1CC[C@]2([C@@H]1O)[C@H](CCCO)C1=C(C)C(=O)Cc3cccc(C(N)[NH3+])c3CC#C[C@H]1C[C@@]2(C)O)CCC=C(C)C ZINC000085567107 565141814 /nfs/dbraw/zinc/14/18/14/565141814.db2.gz RZBVSXXXSWBMJV-JISWDMTHSA-N 1 1 656.908 5.285 1 30 biogenic,in-vitro KKEFMO CC[C@]12C#CC[C@@H]([C@H](O)CCc3ccc(O)c(O[C@H](CO)C[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)[C@@H](O)[C@H](CCC1)CC2 ZINC000085631908 565165967 /nfs/dbraw/zinc/16/59/67/565165967.db2.gz QXCYLUUXGZWQQQ-HATXOORZSA-N 1 1 614.807 5.294 1 30 biogenic,in-vitro KKEFMO C[C@H](Cc1ccccc1)[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631924 565165984 /nfs/dbraw/zinc/16/59/84/565165984.db2.gz OFUGZPIYCGVINP-MLSSKEGMSA-N 1 1 678.894 6.373 1 30 biogenic,in-vitro KKEFMO CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000059721088 571770922 /nfs/dbraw/zinc/77/09/22/571770922.db2.gz KCFAADIKGBVBFW-XXHCYZOKSA-N 1 1 568.718 6.617 1 30 endogenous,in-man KKEFMO CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000100771569 571813922 /nfs/dbraw/zinc/81/39/22/571813922.db2.gz KCFAADIKGBVBFW-ONMCSZTGSA-N 1 1 568.718 6.617 1 30 endogenous,in-man KKEFMO COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)[NH+](C)C)O2 ZINC000150351617 574049015 /nfs/dbraw/zinc/04/90/15/574049015.db2.gz FJSKSYVNULWVAZ-MXQMRCEDSA-N 1 1 729.878 6.293 1 30 endogenous,in-man KKEFMO CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629816 291922208 /nfs/dbraw/zinc/92/22/08/291922208.db2.gz DFOWEJKECFSQSQ-NKNXCTTOSA-N 1 1 622.786 6.792 1 30 biogenic,in-vitro KKEFMO CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(OCC[C@H](c2cc[nH+]c(N)c2)C2(c3ccc[nH]3)CCCC2)c1 ZINC000085632075 291927307 /nfs/dbraw/zinc/92/73/07/291927307.db2.gz PDNCZMXDDZAWKX-FRXPANAUSA-N 1 1 576.802 6.953 1 30 biogenic,in-vitro KKEFMO COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035619 561704524 /nfs/dbraw/zinc/70/45/24/561704524.db2.gz PNAIUOLUZFEAHT-XMMNFDSJSA-N 1 1 627.782 6.708 1 30 KKEFMO COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008035680 561704651 /nfs/dbraw/zinc/70/46/51/561704651.db2.gz AGNFQBIQIBOCMT-UATHPELASA-N 1 1 610.799 6.744 1 30 KKEFMO CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035672 561704653 /nfs/dbraw/zinc/70/46/53/561704653.db2.gz PKJOFEZKVJVZRS-ZOXDMVSLSA-N 1 1 594.753 5.540 1 30 KKEFMO 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 561708792 /nfs/dbraw/zinc/70/87/92/561708792.db2.gz UKEVTMRHQKMCHA-HHUHKSAISA-N 1 1 570.058 8.314 3 30 KKEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1)Nc1ccccc1 ZINC000013489681 561715962 /nfs/dbraw/zinc/71/59/62/561715962.db2.gz BUPYUYBVAZOJLA-IZLXSDGUSA-N 1 1 531.701 5.325 1 30 KKEFMO C[N@H+](CC#CCCC1([C@@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821741 561732742 /nfs/dbraw/zinc/73/27/42/561732742.db2.gz IWRCLIMALJIXBT-WJOKGBTCSA-N 1 1 507.809 6.979 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)c1 ZINC000014947400 561744703 /nfs/dbraw/zinc/74/47/03/561744703.db2.gz XSJPRQMWFLDGBX-YKQZZPSBSA-N 1 1 597.539 7.789 1 30 KKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017577481 561756686 /nfs/dbraw/zinc/75/66/86/561756686.db2.gz CRHJTOBJYLXEAY-LUDMRRRHSA-N 1 1 540.673 8.646 3 30 KKEFMO CCN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000023357834 561761835 /nfs/dbraw/zinc/76/18/35/561761835.db2.gz IWOICWOWBDKNPX-UHFFFAOYSA-N 1 1 552.531 7.031 1 30 KKEFMO CCN1CC[NH+](Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4cc3OC)cc2)CC1 ZINC000023357916 561761930 /nfs/dbraw/zinc/76/19/30/561761930.db2.gz JRZDCQWEWLYACW-UHFFFAOYSA-N 1 1 576.528 6.979 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](C)CC5)o4)c(OC)cc32)c(Cl)cc1Cl ZINC000023358252 561761947 /nfs/dbraw/zinc/76/19/47/561761947.db2.gz OUFLVWPNIHUMMF-UHFFFAOYSA-N 1 1 552.462 6.181 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CC[NH+](C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023357925 561761994 /nfs/dbraw/zinc/76/19/94/561761994.db2.gz DNGNIUMXZLVMAP-UHFFFAOYSA-N 1 1 532.475 6.580 1 30 KKEFMO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](C)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357928 561762005 /nfs/dbraw/zinc/76/20/05/561762005.db2.gz CVDJCAGQJXAZJI-UHFFFAOYSA-N 1 1 532.475 6.580 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026264035 561775933 /nfs/dbraw/zinc/77/59/33/561775933.db2.gz JMPPRCIZOKGGHN-LDLOPFEMSA-N 1 1 636.858 8.730 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273440 561777540 /nfs/dbraw/zinc/77/75/40/561777540.db2.gz FSXYFNIZWAGZKI-UUWRZZSWSA-N 1 1 574.787 7.549 1 30 KKEFMO COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275326 561778074 /nfs/dbraw/zinc/77/80/74/561778074.db2.gz HVCQOFNIKZRLKI-WJOKGBTCSA-N 1 1 547.721 6.246 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Br)c1 ZINC000026829397 561822614 /nfs/dbraw/zinc/82/26/14/561822614.db2.gz PIJBNYBVOJKCCA-UHFFFAOYSA-N 1 1 609.550 5.607 1 30 KKEFMO COc1cc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN3CCCCC3)C2)cc(OC)c1OC ZINC000027087789 561836767 /nfs/dbraw/zinc/83/67/67/561836767.db2.gz OBQWILWBTBXBKC-JBQGOVATSA-N 1 1 554.087 5.313 1 30 KKEFMO COc1cc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=N/CCC[NH+]3CCCCC3)C2)cc(OC)c1OC ZINC000027087789 561836769 /nfs/dbraw/zinc/83/67/69/561836769.db2.gz OBQWILWBTBXBKC-JBQGOVATSA-N 1 1 554.087 5.313 1 30 KKEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH+]1CCCC1)C[C@@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027090282 561837150 /nfs/dbraw/zinc/83/71/50/561837150.db2.gz ZFOQTWGJCURXLI-OCSYKJHCSA-N 1 1 517.979 5.916 1 30 KKEFMO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](C[C@@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109855 561841241 /nfs/dbraw/zinc/84/12/41/561841241.db2.gz YGEMLJZSHJRCLM-ZEQKJWHPSA-N 1 1 557.713 5.181 1 30 KKEFMO O=C([C@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1)N(Cc1ccccc1)[C@@H]1CN2CCC1CC2 ZINC000027187303 561842856 /nfs/dbraw/zinc/84/28/56/561842856.db2.gz DTGUAPQTFGCOSV-QPPIDDCLSA-N 1 1 619.898 7.075 1 30 KKEFMO C[NH2+]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 ZINC000027429201 561858932 /nfs/dbraw/zinc/85/89/32/561858932.db2.gz GSEXKIPDORFXEH-JRVVOHRXSA-N 1 1 561.502 5.378 1 30 KKEFMO 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 561880223 /nfs/dbraw/zinc/88/02/23/561880223.db2.gz BJPIPSKGIBDMDN-ULPIOCOXSA-N 1 1 515.673 6.258 1 30 KKEFMO 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 561884089 /nfs/dbraw/zinc/88/40/89/561884089.db2.gz LYCSRKIBELQQIZ-YZIHRLCOSA-N 1 1 545.509 5.443 1 30 KKEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCOCCOCCOCC1 ZINC000028126043 561904979 /nfs/dbraw/zinc/90/49/79/561904979.db2.gz HBFLTOMPSWKWMR-RMKNXTFCSA-N 1 1 686.209 6.341 1 30 KKEFMO 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 561907972 /nfs/dbraw/zinc/90/79/72/561907972.db2.gz YFIFXXYJJRIEKS-RJKGHIAFSA-N 1 1 625.766 5.900 1 30 KKEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Oc5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028260283 561912047 /nfs/dbraw/zinc/91/20/47/561912047.db2.gz CZRFRDAWELATKI-UHFFFAOYSA-N 1 1 592.626 5.543 1 30 KKEFMO 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 561934309 /nfs/dbraw/zinc/93/43/09/561934309.db2.gz NQXCSAUVOHBELW-PBBNMVCDSA-N 1 1 579.528 5.907 1 30 KKEFMO 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 561938913 /nfs/dbraw/zinc/93/89/13/561938913.db2.gz GVSFXLQJDMIWHM-PPMPQVTDSA-N 1 1 667.695 6.080 1 30 KKEFMO COc1ccc([C@@](C#N)(CCC(=O)OCCCN2CC[NH+](CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)C(C)C)cc1OC ZINC000028637489 561941715 /nfs/dbraw/zinc/94/17/15/561941715.db2.gz YBHDHWTWMFYGOP-VQJSHJPSSA-N 1 1 679.858 7.006 1 30 KKEFMO C[NH+]1CCN(Cc2ccc(-c3cc4ncc(C#N)c(CNc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000028639323 561942532 /nfs/dbraw/zinc/94/25/32/561942532.db2.gz LELGPHWFJKFZJG-UHFFFAOYSA-N 1 1 522.505 6.501 1 30 KKEFMO 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 561945818 /nfs/dbraw/zinc/94/58/18/561945818.db2.gz JSBKWKUNFQUTEC-RZXUJQHOSA-N 1 1 525.068 5.540 1 30 KKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1 ZINC000028764789 561959291 /nfs/dbraw/zinc/95/92/91/561959291.db2.gz IOKUPDFFGGHLDB-VQHVLOKHSA-N 1 1 553.588 5.638 1 30 KKEFMO CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3C=C(O)NC(N)=[NH2+])cc2)cc1 ZINC000029040048 561990383 /nfs/dbraw/zinc/99/03/83/561990383.db2.gz UCWCVUHXRRHJSK-UHFFFAOYSA-N 1 1 520.511 5.636 1 30 KKEFMO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[N@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000036284679 562053330 /nfs/dbraw/zinc/05/33/30/562053330.db2.gz WJCKGSXDUATLFL-FYYLOGMGSA-N 1 1 587.578 5.719 1 30 KKEFMO 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 562055355 /nfs/dbraw/zinc/05/53/55/562055355.db2.gz KUABBMFFSKTSBO-IOTOJMDBSA-N 1 1 507.490 6.834 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(C[N@H+](C)Cc3ccccc3)c2c1=O ZINC000036331654 562056793 /nfs/dbraw/zinc/05/67/93/562056793.db2.gz HWCMGUYIHRSLPS-UHFFFAOYSA-N 1 1 577.706 6.467 1 30 KKEFMO CCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(C[N@@H+](C)Cc3ccccc3)c2c1=O ZINC000036331654 562056794 /nfs/dbraw/zinc/05/67/94/562056794.db2.gz HWCMGUYIHRSLPS-UHFFFAOYSA-N 1 1 577.706 6.467 1 30 KKEFMO CN1CC[NH+](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 562058545 /nfs/dbraw/zinc/05/85/45/562058545.db2.gz XVSFYYGYTOVSTK-KODFZCBSSA-N 1 1 561.599 5.447 1 30 KKEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000038146291 562065144 /nfs/dbraw/zinc/06/51/44/562065144.db2.gz MSDMSQHOLOYMKR-RWMGWMAGSA-N 1 1 600.767 6.685 3 30 KKEFMO CCCCCCCC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000038155741 562067988 /nfs/dbraw/zinc/06/79/88/562067988.db2.gz AZEVCZZGUBGTBK-VMPREFPWSA-N 1 1 546.752 6.818 1 30 KKEFMO Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)C[N@H+](C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000040428750 562076583 /nfs/dbraw/zinc/07/65/83/562076583.db2.gz AGIRJMNLRPFDMT-UOZOOGAGSA-N 1 1 511.665 7.400 1 30 KKEFMO N#Cc1cnc2c(Cl)cc(NCc3cn(-c4cc[nH+]cc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040938278 562085461 /nfs/dbraw/zinc/08/54/61/562085461.db2.gz JTDOQBLJBRUSEZ-UHFFFAOYSA-N 1 1 505.344 5.884 1 30 KKEFMO 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 562649964 /nfs/dbraw/zinc/64/99/64/562649964.db2.gz WCOSRISHAVTTFS-QBROEMLDSA-N 1 1 527.787 6.159 1 30 KKEFMO N#Cc1ccc(CN2CCC[N@H+](Cc3cccc(NC(=O)c4ccc(-c5ccccc5)cc4)c3)CC2)cc1 ZINC000045302368 562660566 /nfs/dbraw/zinc/66/05/66/562660566.db2.gz ILVWRGGEHVGKPF-UHFFFAOYSA-N 1 1 500.646 6.185 1 30 KKEFMO N#Cc1ccc(C[N@H+]2CCCN(Cc3cccc(NC(=O)c4ccc(-c5ccccc5)cc4)c3)CC2)cc1 ZINC000045302368 562660567 /nfs/dbraw/zinc/66/05/67/562660567.db2.gz ILVWRGGEHVGKPF-UHFFFAOYSA-N 1 1 500.646 6.185 1 30 KKEFMO N#Cc1ccc(C[N@@H+]2CCCN(Cc3cccc(NC(=O)c4ccc(-c5ccccc5)cc4)c3)CC2)cc1 ZINC000045302368 562660568 /nfs/dbraw/zinc/66/05/68/562660568.db2.gz ILVWRGGEHVGKPF-UHFFFAOYSA-N 1 1 500.646 6.185 1 30 KKEFMO C[NH+](C)CCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049694541 562669450 /nfs/dbraw/zinc/66/94/50/562669450.db2.gz YXKZMFYMKYMOIA-RUZDIDTESA-N 1 1 558.535 5.083 1 30 KKEFMO CCCCCCCCCCCC(=O)Oc1ccccc1-c1[nH+]c2ccccn2c1NC(C)(C)CC(C)(C)C ZINC000049766375 562676973 /nfs/dbraw/zinc/67/69/73/562676973.db2.gz RAHFLNPDTGADIA-UHFFFAOYSA-N 1 1 519.774 9.454 1 30 KKEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777354 562679935 /nfs/dbraw/zinc/67/99/35/562679935.db2.gz VEFMPDZVTZNAQM-MIXAMLLLSA-N 1 1 576.646 5.599 1 30 KKEFMO COc1ccccc1C[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000049780093 562681377 /nfs/dbraw/zinc/68/13/77/562681377.db2.gz KVIOSCVDMHFZSC-QNGWXLTQSA-N 1 1 639.627 7.991 1 30 KKEFMO CC[N@@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000049823166 562687046 /nfs/dbraw/zinc/68/70/46/562687046.db2.gz PXZTYPFBWYKTQW-UHFFFAOYSA-N 1 1 688.863 7.953 1 30 KKEFMO CC[N@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000049823166 562687047 /nfs/dbraw/zinc/68/70/47/562687047.db2.gz PXZTYPFBWYKTQW-UHFFFAOYSA-N 1 1 688.863 7.953 1 30 KKEFMO CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCC[N@@H+](C)CCC4OCCO4)c(OC)cc32)cc1Cl ZINC000049898328 562692460 /nfs/dbraw/zinc/69/24/60/562692460.db2.gz QVDUVUBYNXXYOQ-UHFFFAOYSA-N 1 1 651.233 6.960 1 30 KKEFMO COc1c(C2CC[NH+](CCN3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)CC2)ccc2c1CCCC2 ZINC000049917850 562694024 /nfs/dbraw/zinc/69/40/24/562694024.db2.gz CVYFGNLJSCMYSC-UHFFFAOYSA-N 1 1 590.812 6.434 1 30 KKEFMO 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)[C@@H](C)[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064512014 562706179 /nfs/dbraw/zinc/70/61/79/562706179.db2.gz UPHKUIAFGDWSBM-IWBJCKGMSA-N 1 1 569.827 6.789 1 30 KKEFMO 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[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000064513192 562706376 /nfs/dbraw/zinc/70/63/76/562706376.db2.gz UHHKZXCPLGGLCP-UNXQSWAQSA-N 1 1 541.773 6.011 1 30 KKEFMO 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 562708939 /nfs/dbraw/zinc/70/89/39/562708939.db2.gz GODGZZGKTZQSAL-VXFFQEMOSA-N 1 1 585.829 8.324 1 30 in-man KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@@H](c3ccccc3)N(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066124259 562712649 /nfs/dbraw/zinc/71/26/49/562712649.db2.gz SYMTVZBJEFCXMQ-XIFFEERXSA-N 1 1 525.656 6.046 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@@H](c3ccccc3)N(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066124259 562712650 /nfs/dbraw/zinc/71/26/50/562712650.db2.gz SYMTVZBJEFCXMQ-XIFFEERXSA-N 1 1 525.656 6.046 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@@H+]2CC[C@H](c3ccccc3)N(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066124261 562712664 /nfs/dbraw/zinc/71/26/64/562712664.db2.gz SYMTVZBJEFCXMQ-MGBGTMOVSA-N 1 1 525.656 6.046 1 30 KKEFMO N#Cc1ccc(Cn2cncc2C[N@H+]2CC[C@H](c3ccccc3)N(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066124261 562712665 /nfs/dbraw/zinc/71/26/65/562712665.db2.gz SYMTVZBJEFCXMQ-MGBGTMOVSA-N 1 1 525.656 6.046 1 30 KKEFMO CS(=O)(=O)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)C(=Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccccc4)cc3)CC1)CC2 ZINC000072177798 562731878 /nfs/dbraw/zinc/73/18/78/562731878.db2.gz MNIAYIUILXIONO-HBAMXUDRSA-N 1 1 701.760 9.611 1 30 KKEFMO C[C@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000095548820 562759531 /nfs/dbraw/zinc/75/95/31/562759531.db2.gz TXQCDPHEHLJANN-BHBYDHKZSA-N 1 1 784.927 7.542 1 30 KKEFMO C[C@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC[N@H+]1Cc1ccccc1C(F)(F)F ZINC000095548820 562759532 /nfs/dbraw/zinc/75/95/32/562759532.db2.gz TXQCDPHEHLJANN-BHBYDHKZSA-N 1 1 784.927 7.542 1 30 KKEFMO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2 ZINC000095576864 562770758 /nfs/dbraw/zinc/77/07/58/562770758.db2.gz CLGRDIKRJXQZCJ-CLCCEFQUSA-N 1 1 503.643 5.672 1 30 KKEFMO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCCCCc1cc(C)[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095576864 562770759 /nfs/dbraw/zinc/77/07/59/562770759.db2.gz CLGRDIKRJXQZCJ-CLCCEFQUSA-N 1 1 503.643 5.672 1 30 KKEFMO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCCCCc1cc(C)[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095576864 562770760 /nfs/dbraw/zinc/77/07/60/562770760.db2.gz CLGRDIKRJXQZCJ-CLCCEFQUSA-N 1 1 503.643 5.672 1 30 KKEFMO CCCCCCCCCCCCn1cc[nH+]c1Cn1c2c(c(=O)nc1SCc1ccc(F)cc1)CCC2 ZINC000095586378 562773934 /nfs/dbraw/zinc/77/39/34/562773934.db2.gz XANVWSIZOKNBDE-UHFFFAOYSA-N 1 1 524.750 7.329 1 30 KKEFMO 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 562789799 /nfs/dbraw/zinc/78/97/99/562789799.db2.gz VUKKQKWUKXUOKX-RRWSSTOASA-N 1 1 652.905 6.386 1 30 KKEFMO 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 562794197 /nfs/dbraw/zinc/79/41/97/562794197.db2.gz AOSMXMQXMNTPTA-DEULAIJSSA-N 1 1 676.471 9.081 1 30 KKEFMO 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 562794243 /nfs/dbraw/zinc/79/42/43/562794243.db2.gz LALVBXRANWWZCQ-HUAZARHOSA-N 1 1 628.685 6.284 1 30 KKEFMO Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1ccc(C[NH2+]CCS(C)(=O)=O)o1 ZINC000096928292 562802876 /nfs/dbraw/zinc/80/28/76/562802876.db2.gz VCWFAEZKDDTJAN-MDZDMXLPSA-N 1 1 578.094 5.530 1 30 KKEFMO CN(C)[C@@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@](C)(c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096928527 562802897 /nfs/dbraw/zinc/80/28/97/562802897.db2.gz JPRDIBZCEVEIIN-FDVQSTIFSA-N 1 1 752.960 5.899 1 30 KKEFMO CN(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000096928530 562802921 /nfs/dbraw/zinc/80/29/21/562802921.db2.gz MCGLJAASUBEJFL-ATUXXYJQSA-N 1 1 752.960 5.291 1 30 KKEFMO CN(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000096928531 562802927 /nfs/dbraw/zinc/80/29/27/562802927.db2.gz MCGLJAASUBEJFL-IWWWZYECSA-N 1 1 752.960 5.291 1 30 KKEFMO 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 562803805 /nfs/dbraw/zinc/80/38/05/562803805.db2.gz ZAJXTBMOYZKICU-REJZOPRKSA-N 1 1 596.722 5.264 1 30 KKEFMO 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 562809781 /nfs/dbraw/zinc/80/97/81/562809781.db2.gz PCKFHDSMTDRGJM-BBNFOJLBSA-N 1 1 526.754 6.137 1 30 KKEFMO CC(C)(C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102973463 562813815 /nfs/dbraw/zinc/81/38/15/562813815.db2.gz TUNLCVIKZOJSHI-GOPDHGGOSA-N 1 1 546.498 7.348 1 30 KKEFMO CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102974402 562813845 /nfs/dbraw/zinc/81/38/45/562813845.db2.gz JRPRAEUHTVZMCO-KXDCHGQCSA-N 1 1 556.106 7.093 1 30 KKEFMO CC(C)(C)C1=CC(C=CC(=O)c2ccc(Br)cc2)=CC(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102973465 562813860 /nfs/dbraw/zinc/81/38/60/562813860.db2.gz JTARDWKLCQTGFU-GOPDHGGOSA-N 1 1 590.949 7.457 1 30 KKEFMO CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4oc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)ccc2o1)c1ccccc1 ZINC000150598867 562846926 /nfs/dbraw/zinc/84/69/26/562846926.db2.gz VBTYYXGXPNVIIP-JEGXQRANSA-N 1 1 720.874 7.302 1 30 KKEFMO Clc1ccc(NC(=NCCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 ZINC000169307710 562853928 /nfs/dbraw/zinc/85/39/28/562853928.db2.gz KZSQPRMLGZIJLH-UHFFFAOYSA-N 1 1 625.387 9.832 1 30 KKEFMO COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCNc2cc[nH+]c3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 ZINC000169309608 562854381 /nfs/dbraw/zinc/85/43/81/562854381.db2.gz CXQKWEISFMYMKG-BSYVCWPDSA-N 1 1 640.571 8.712 1 30 KKEFMO COc1ccc(Oc2ccc(NC(=NCCCCNc3cc[nH+]c4cc(Cl)ccc34)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309954 562854600 /nfs/dbraw/zinc/85/46/00/562854600.db2.gz WMIQXCKNTIOUGV-UHFFFAOYSA-N 1 1 600.550 8.924 1 30 KKEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310763 562854979 /nfs/dbraw/zinc/85/49/79/562854979.db2.gz VCSOFIPCXSJEMQ-NDEPHWFRSA-N 1 1 584.105 5.386 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@H](c1ccccc1F)[C@@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000169311528 562855203 /nfs/dbraw/zinc/85/52/03/562855203.db2.gz WKRARQQHTGIAMB-AFAPLQBVSA-N 1 1 601.653 5.908 1 30 KKEFMO COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])C(C)C)CC[C@@]34C)[C@@H]2C1 ZINC000169349368 562862472 /nfs/dbraw/zinc/86/24/72/562862472.db2.gz LGTRPYLUNKNCBM-QWEODBFFSA-N 1 1 583.854 7.035 1 30 KKEFMO 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)c1ccnc2ccc(OC)cc21 ZINC000209484597 562876857 /nfs/dbraw/zinc/87/68/57/562876857.db2.gz PKQBGWDNBVWQDJ-QJTMEEEXSA-N 1 1 644.616 6.539 1 30 KKEFMO 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)c1ccnc2ccc(OC)cc21 ZINC000209484597 562876858 /nfs/dbraw/zinc/87/68/58/562876858.db2.gz PKQBGWDNBVWQDJ-QJTMEEEXSA-N 1 1 644.616 6.539 1 30 KKEFMO C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000221467934 562878979 /nfs/dbraw/zinc/87/89/79/562878979.db2.gz DDTRRIBPIFQHCW-GUTBAUKCSA-N 1 1 655.667 5.446 1 30 KKEFMO COCCOCCOC(=O)O[C@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000222075471 562879517 /nfs/dbraw/zinc/87/95/17/562879517.db2.gz FIUSPLAVQUMADZ-XPWXWXJCSA-N 1 1 806.687 7.560 1 30 KKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299839896 562888351 /nfs/dbraw/zinc/88/83/51/562888351.db2.gz ZVOYCTHEUYIRPQ-UHFFFAOYSA-N 1 1 734.629 7.147 1 30 KKEFMO CCOC(=O)C1(c2ccccc2)CC[NH+](CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1 ZINC000473247153 562904958 /nfs/dbraw/zinc/90/49/58/562904958.db2.gz ALDRVRZUYXXEDQ-DMFHDPHMSA-N 1 1 670.894 8.287 1 30 KKEFMO CN1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474607101 562905432 /nfs/dbraw/zinc/90/54/32/562905432.db2.gz JMLTVAXOUXZBDG-QCDSWUKFSA-N 1 1 626.179 5.386 1 30 KKEFMO O=S(=O)(c1ccc(C2C=C3C(=[NH+]c4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@H]3S2)cc1)N1CCOCC1 ZINC000474609656 562905583 /nfs/dbraw/zinc/90/55/83/562905583.db2.gz SBLVRPLGGUNEMO-OUTSHDOLSA-N 1 1 595.146 5.332 1 30 KKEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(OC)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653882128 562916753 /nfs/dbraw/zinc/91/67/53/562916753.db2.gz ILPUMPZNKGAZNB-GTQLOLIKSA-N 1 1 525.653 5.030 1 30 KKEFMO C=C(/C=C/C=C(/CO)[C@H]1C[C@H]2CCC[C@@]3(O)CCC(=C(C)C(=O)Cc4cccc5c4CC(=O)N[C@H]5[NH3+])[C@@H](CCCO)[C@@]23[C@@H]1O)CCC=C(C)C ZINC000085567088 565141785 /nfs/dbraw/zinc/14/17/85/565141785.db2.gz WNHAADWBDITQLN-XPFFIQSVSA-N 1 1 686.934 5.603 1 30 biogenic,in-vitro KKEFMO C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3c4ccc(C(N)[NH3+])cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629733 565162071 /nfs/dbraw/zinc/16/20/71/565162071.db2.gz VRQCVFSXVMIEHK-HWBKEQORSA-N 1 1 692.877 6.716 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630436 565162911 /nfs/dbraw/zinc/16/29/11/565162911.db2.gz MTMZCDCBYHVWDH-QOCKYVPWSA-N 1 1 675.914 7.887 1 30 biogenic,in-vitro KKEFMO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)cc1CCc1cccc(CCc2ccccc2)c1 ZINC000085630420 565163162 /nfs/dbraw/zinc/16/31/62/565163162.db2.gz RSNICSZQORUDTB-UKVQCBHUSA-N 1 1 691.913 7.207 1 30 biogenic,in-vitro KKEFMO COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCCC1([C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)CCCC1)C(=O)CC2 ZINC000085631099 565163474 /nfs/dbraw/zinc/16/34/74/565163474.db2.gz YFUYLJIDARFQTB-VPCALRQASA-N 1 1 699.933 5.809 1 30 biogenic,in-vitro KKEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](OCCO)CCCC1 ZINC000085631948 565165899 /nfs/dbraw/zinc/16/58/99/565165899.db2.gz VKLHFSAGYCIYBS-SEXJYUTKSA-N 1 1 602.796 5.560 1 30 biogenic,in-vitro KKEFMO CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1 ZINC000085631890 565165935 /nfs/dbraw/zinc/16/59/35/565165935.db2.gz NPKGETMVTNQRTF-CNRWRUOUSA-N 1 1 626.818 5.897 1 30 biogenic,in-vitro KKEFMO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000059721091 571770937 /nfs/dbraw/zinc/77/09/37/571770937.db2.gz KCFAADIKGBVBFW-OXRLFZNBSA-N 1 1 568.718 6.617 1 30 endogenous,in-man KKEFMO