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)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000003931933 561687653 /nfs/dbraw/zinc/68/76/53/561687653.db2.gz HLOQUFKUYZBZLI-MGBGTMOVSA-N 0 3 560.760 7.159 1 30 investigational KKEFHN CCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000013609447 561721869 /nfs/dbraw/zinc/72/18/69/561721869.db2.gz DVSGFQOBLRVWCK-NTEUORMPSA-N 0 3 521.621 5.884 1 30 KKEFHN N#C[C@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@](=O)c2ccccc21 ZINC000013802013 561730710 /nfs/dbraw/zinc/73/07/10/561730710.db2.gz LAVGUXVQFRRLRA-GUZYMRFCSA-N 0 3 505.083 5.535 1 30 KKEFHN CN(CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCCc1ccccc1 ZINC000013821737 561732710 /nfs/dbraw/zinc/73/27/10/561732710.db2.gz SYQOWDOOYODMGI-UHFFFAOYSA-N 0 3 515.788 6.837 1 30 KKEFHN COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1 ZINC000014096346 561736550 /nfs/dbraw/zinc/73/65/50/561736550.db2.gz JCTVCYAMDFKFLR-PMERELPUSA-N 0 3 564.677 5.541 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000014127899 561736788 /nfs/dbraw/zinc/73/67/88/561736788.db2.gz SJHZTGDJTIZMSK-HOHRNCFUSA-N 0 3 632.657 7.881 1 30 in-vitro KKEFHN CCN(CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000017596126 561756818 /nfs/dbraw/zinc/75/68/18/561756818.db2.gz NITOLOILDPZALV-UUWRZZSWSA-N 0 3 576.734 5.243 3 30 KKEFHN C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938813 561760883 /nfs/dbraw/zinc/76/08/83/561760883.db2.gz YDAKKQICDQDIOC-WQQNLHNWSA-N 0 3 505.747 6.408 1 30 KKEFHN CCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1 ZINC000023357812 561761801 /nfs/dbraw/zinc/76/18/01/561761801.db2.gz SUGCHLACYQMXHH-UHFFFAOYSA-N 0 3 558.510 5.971 1 30 KKEFHN CCN1CCN(CCc2ccc(-c3ccc4c(c3)ncc(C#N)c4Nc3cc(OC)c(Cl)cc3Cl)cc2)CC1 ZINC000023357922 561762003 /nfs/dbraw/zinc/76/20/03/561762003.db2.gz SMWUNPMRSLLCSK-UHFFFAOYSA-N 0 3 560.529 7.012 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273533 561777703 /nfs/dbraw/zinc/77/77/03/561777703.db2.gz OIGKAIXDCSOHFN-QNGWXLTQSA-N 0 3 640.850 7.426 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393826 561786375 /nfs/dbraw/zinc/78/63/75/561786375.db2.gz ZZFJEAWXKJAJIS-AASALYGKSA-N 0 3 677.460 7.529 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393720 561786412 /nfs/dbraw/zinc/78/64/12/561786412.db2.gz BGMAFASBOCNMKL-POVZAXFISA-N 0 3 600.431 6.971 1 30 KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026502224 561795779 /nfs/dbraw/zinc/79/57/79/561795779.db2.gz OILSIBXMXYJNPI-GDLZYMKVSA-N 0 3 620.772 5.678 1 30 KKEFHN C#Cc1cc2ccccc2c(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026667229 561811368 /nfs/dbraw/zinc/81/13/68/561811368.db2.gz MLIPSOYNUBZZGG-SFZNCWAWSA-N 0 3 631.669 7.991 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccc(C#N)cc21 ZINC000026669854 561812028 /nfs/dbraw/zinc/81/20/28/561812028.db2.gz OOQKEKFHYLJOKL-HOHRNCFUSA-N 0 3 632.657 7.881 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1 ZINC000026834857 561823984 /nfs/dbraw/zinc/82/39/84/561823984.db2.gz XHCJAKSSSKJHNY-LWQYYNMXSA-N 0 3 633.793 6.094 1 30 KKEFHN CCN(CC)Cc1cccc(/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)c1 ZINC000027097379 561838157 /nfs/dbraw/zinc/83/81/57/561838157.db2.gz GSPQGCUYEWVCMT-FDPQNNKGSA-N 0 3 568.932 7.892 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Br)cc3c(=O)c21 ZINC000027099903 561838560 /nfs/dbraw/zinc/83/85/60/561838560.db2.gz YOWZLMSYAHNWHH-QIBGTUKJSA-N 0 3 520.393 5.780 1 30 KKEFHN CN(CC(=O)Nc1nc2cc3nc(NC(=O)CN(C)C4CCCCCCC4)sc3cc2s1)C1CCCCCCC1 ZINC000027184142 561842333 /nfs/dbraw/zinc/84/23/33/561842333.db2.gz DYGSHOXYCQLVGS-UHFFFAOYSA-N 0 3 584.856 8.171 1 30 KKEFHN CN(C/C(=N\OCC(N)=O)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027891513 561889817 /nfs/dbraw/zinc/88/98/17/561889817.db2.gz HIAJKTDCGCVKRZ-ZYKAFZOCSA-N 0 3 685.480 5.881 1 30 KKEFHN CN(C/C(=N\OCCO)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900151 561890842 /nfs/dbraw/zinc/89/08/42/561890842.db2.gz IHIXHRXOBUMHTB-KUCARPNJSA-N 0 3 672.481 6.388 1 30 KKEFHN CN(C/C(=N\OCC#N)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027982448 561891834 /nfs/dbraw/zinc/89/18/34/561891834.db2.gz XRDBPVZKKASWBW-RXQZXAILSA-N 0 3 667.465 6.919 1 30 KKEFHN CCCCCOc1ccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc32)cc1Cl ZINC000028111935 561903151 /nfs/dbraw/zinc/90/31/51/561903151.db2.gz GDOJCYYTUJELBC-MDZDMXLPSA-N 0 3 536.076 6.527 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028120333 561904417 /nfs/dbraw/zinc/90/44/17/561904417.db2.gz AILSWWUTQDGMFN-JXMROGBWSA-N 0 3 542.039 6.147 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccncc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028127107 561905053 /nfs/dbraw/zinc/90/50/53/561905053.db2.gz HLVUTYRQJVXXMA-AATRIKPKSA-N 0 3 543.027 6.146 1 30 KKEFHN O=C(OCc1ccccc1)N([O-])CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028133733 561906199 /nfs/dbraw/zinc/90/61/99/561906199.db2.gz LDPRUJUFFYEDJC-UHFFFAOYSA-N 0 3 653.770 7.301 1 30 in-vivo KKEFHN O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028133733 561906201 /nfs/dbraw/zinc/90/62/01/561906201.db2.gz LDPRUJUFFYEDJC-UHFFFAOYSA-N 0 3 653.770 7.301 1 30 in-vivo KKEFHN CCN(Cc1cccc(-c2ccc(C#N)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1 ZINC000028366744 561917709 /nfs/dbraw/zinc/91/77/09/561917709.db2.gz JXXZCGNZJULUEM-UIOOFZCWSA-N 0 3 519.432 5.964 1 30 KKEFHN CC(C)N(CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649985 561945857 /nfs/dbraw/zinc/94/58/57/561945857.db2.gz IWMISBWZEWNDJQ-ZQIDGUAPSA-N 0 3 513.057 5.398 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243540 562010378 /nfs/dbraw/zinc/01/03/78/562010378.db2.gz YUVAYACCIYHRKR-PJAMLGSOSA-N 0 3 652.876 6.898 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243540 562010379 /nfs/dbraw/zinc/01/03/79/562010379.db2.gz YUVAYACCIYHRKR-PJAMLGSOSA-N 0 3 652.876 6.898 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029254215 562011462 /nfs/dbraw/zinc/01/14/62/562011462.db2.gz XFIFPGHLVSWUEW-TUPNEFAXSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029254215 562011463 /nfs/dbraw/zinc/01/14/63/562011463.db2.gz XFIFPGHLVSWUEW-TUPNEFAXSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029315487 562012471 /nfs/dbraw/zinc/01/24/71/562012471.db2.gz AGUNBRWLTGHKPD-RBSKDOAYSA-N 0 3 666.903 7.241 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029315487 562012472 /nfs/dbraw/zinc/01/24/72/562012472.db2.gz AGUNBRWLTGHKPD-RBSKDOAYSA-N 0 3 666.903 7.241 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029317555 562012577 /nfs/dbraw/zinc/01/25/77/562012577.db2.gz SMIVUCWCHVDDNF-OINZXYFISA-N 0 3 728.974 8.469 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029317555 562012580 /nfs/dbraw/zinc/01/25/80/562012580.db2.gz SMIVUCWCHVDDNF-OINZXYFISA-N 0 3 728.974 8.469 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N4CCOCC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029317938 562012632 /nfs/dbraw/zinc/01/26/32/562012632.db2.gz SRQTUWSYXAKXRY-NCDWYFPQSA-N 0 3 722.967 7.401 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N4CCOCC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029317938 562012633 /nfs/dbraw/zinc/01/26/33/562012633.db2.gz SRQTUWSYXAKXRY-NCDWYFPQSA-N 0 3 722.967 7.401 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029319388 562012889 /nfs/dbraw/zinc/01/28/89/562012889.db2.gz CCKVLAJDRSTYTD-IGFOHUBHSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029319388 562012890 /nfs/dbraw/zinc/01/28/90/562012890.db2.gz CCKVLAJDRSTYTD-IGFOHUBHSA-N 0 3 680.930 7.631 1 30 KKEFHN O=C1CC[C@]2(Cc3ccccc3)Cc3c4c[nH]nc4ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1 ZINC000034633852 562039404 /nfs/dbraw/zinc/03/94/04/562039404.db2.gz QVVZKGBRCGNLJU-UMSFTDKQSA-N 0 3 517.673 6.487 1 30 KKEFHN CCCCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184723 562050290 /nfs/dbraw/zinc/05/02/90/562050290.db2.gz NAUGRKYJCBMFTD-RUZDIDTESA-N 0 3 536.736 6.897 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1C#N ZINC000036184717 562050304 /nfs/dbraw/zinc/05/03/04/562050304.db2.gz IKEMGMSJFAOIEK-DEOSSOPVSA-N 0 3 515.702 5.849 1 30 KKEFHN O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 ZINC000036269723 562053006 /nfs/dbraw/zinc/05/30/06/562053006.db2.gz VOALNYMYZLUFTA-FMXFRXKXSA-N 0 3 529.636 5.525 1 30 KKEFHN CCN(Cc1nnc[nH]1)[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 ZINC000036324411 562055366 /nfs/dbraw/zinc/05/53/66/562055366.db2.gz LODDXUXHYQZBEM-LMIIYESCSA-N 0 3 544.515 6.896 1 30 KKEFHN CC[N@H+](Cc1nnc[n-]1)[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 ZINC000036324411 562055368 /nfs/dbraw/zinc/05/53/68/562055368.db2.gz LODDXUXHYQZBEM-LMIIYESCSA-N 0 3 544.515 6.896 1 30 KKEFHN CC[N@@H+](Cc1nnc[n-]1)[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 ZINC000036324411 562055370 /nfs/dbraw/zinc/05/53/70/562055370.db2.gz LODDXUXHYQZBEM-LMIIYESCSA-N 0 3 544.515 6.896 1 30 KKEFHN N#Cc1cccc(-c2ccc(C(c3nc4c(cc(Cl)cc4Cl)[nH]3)=C3CCN(CC4CC4)CC3)cc2)c1 ZINC000038157861 562069579 /nfs/dbraw/zinc/06/95/79/562069579.db2.gz MJOGIWGSYKYKLG-UHFFFAOYSA-N 0 3 513.472 7.716 1 30 KKEFHN COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCCN1CCc2ccccc2C1 ZINC000038156546 562068441 /nfs/dbraw/zinc/06/84/41/562068441.db2.gz PGMHROCZQVZYBR-UHFFFAOYSA-N 0 3 581.530 5.265 1 30 KKEFHN Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)CN(C)[C@]21c2cccc3cccc(c23)C1=O ZINC000040977083 562087335 /nfs/dbraw/zinc/08/73/35/562087335.db2.gz XJKVZWIFMNJIAO-YJXWNMHZSA-N 0 3 511.665 7.400 1 30 KKEFHN CCCCCCCCCCCCCCCC[C@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100520 562645926 /nfs/dbraw/zinc/64/59/26/562645926.db2.gz OUZBWMKMLDXBMK-UMSFTDKQSA-N 0 3 546.884 8.725 1 30 KKEFHN O[C@H](CNC[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1)C(F)(F)F ZINC000043196021 562646739 /nfs/dbraw/zinc/64/67/39/562646739.db2.gz XNABLSIHRCFANC-FGZHOGPDSA-N 0 3 504.421 5.420 1 30 KKEFHN CCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043334966 562647867 /nfs/dbraw/zinc/64/78/67/562647867.db2.gz HWLWVDPKDQPMPR-UHFFFAOYSA-N 0 3 574.747 7.523 1 30 KKEFHN CCCCCCCCCCCCNC(=O)c1cc([C@H](O)C[NH2+][C@H](C)CCc2ccc3c(c2)OCO3)ccc1[O-] ZINC000043352560 562647920 /nfs/dbraw/zinc/64/79/20/562647920.db2.gz FEDPBPJAPYPAOE-FUFSCUOVSA-N 0 3 540.745 6.416 1 30 KKEFHN O=C1C(=Cc2ccc(-c3cccc4ccccc43)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000043379692 562648120 /nfs/dbraw/zinc/64/81/20/562648120.db2.gz WUPBCGLOAMDTRN-OCNRQEBYSA-N 0 3 555.674 6.039 1 30 KKEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cccc5Oc5ccccn5)c4)c3s2)C1)N1CCOCC1 ZINC000044350751 562654383 /nfs/dbraw/zinc/65/43/83/562654383.db2.gz IUDNEWGUEHBBOQ-ISKFKSNPSA-N 0 3 592.681 5.326 1 30 KKEFHN O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O ZINC000044351552 562654715 /nfs/dbraw/zinc/65/47/15/562654715.db2.gz LOMASHBXWRAFRC-PIUPXFRZSA-N 0 3 578.539 8.623 1 30 KKEFHN C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NC2CCCC2)nc(N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000045190302 562658466 /nfs/dbraw/zinc/65/84/66/562658466.db2.gz IJLOEMOCCAATOK-OAQYLSRUSA-N 0 3 516.093 5.984 1 30 KKEFHN CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(C#N)c2)nc(=O)c2ccccc21 ZINC000048307309 562662959 /nfs/dbraw/zinc/66/29/59/562662959.db2.gz SYGPDBBFBHIUIR-UHFFFAOYSA-N 0 3 665.760 7.110 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049066567 562663934 /nfs/dbraw/zinc/66/39/34/562663934.db2.gz XTMQXGYZVJVLMD-GQCTYLIASA-N 0 3 526.468 5.825 1 30 KKEFHN CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c2cc(F)ccc2c(=O)nc1CCc1ccc(F)c(F)c1F ZINC000049605139 562665391 /nfs/dbraw/zinc/66/53/91/562665391.db2.gz CURINRBERBHHAC-UHFFFAOYSA-N 0 3 712.710 7.795 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)N(C)CC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637825 562667590 /nfs/dbraw/zinc/66/75/90/562667590.db2.gz DUHOKWVVFWFBHC-CFUYFTLASA-N 0 3 706.968 8.187 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)N(C)CC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637825 562667591 /nfs/dbraw/zinc/66/75/91/562667591.db2.gz DUHOKWVVFWFBHC-CFUYFTLASA-N 0 3 706.968 8.187 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(OC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649366 562667892 /nfs/dbraw/zinc/66/78/92/562667892.db2.gz SEHUWPWTFIVJAC-GCRVXOTESA-N 0 3 694.913 7.168 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(OC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649366 562667893 /nfs/dbraw/zinc/66/78/93/562667893.db2.gz SEHUWPWTFIVJAC-GCRVXOTESA-N 0 3 694.913 7.168 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(C)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049649403 562667897 /nfs/dbraw/zinc/66/78/97/562667897.db2.gz PDWYECOMOGPTIC-UGHYPCQQSA-N 0 3 663.899 8.298 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(C)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049649403 562667898 /nfs/dbraw/zinc/66/78/98/562667898.db2.gz PDWYECOMOGPTIC-UGHYPCQQSA-N 0 3 663.899 8.298 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649370 562667903 /nfs/dbraw/zinc/66/79/03/562667903.db2.gz HUALLQQWHQUTPB-ZLXKVZQASA-N 0 3 664.887 7.194 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649370 562667904 /nfs/dbraw/zinc/66/79/04/562667904.db2.gz HUALLQQWHQUTPB-ZLXKVZQASA-N 0 3 664.887 7.194 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695477 562670585 /nfs/dbraw/zinc/67/05/85/562670585.db2.gz CXCDLXPYSUCCLQ-UHFFFAOYSA-N 0 3 672.295 5.275 1 30 KKEFHN C[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695508 562670672 /nfs/dbraw/zinc/67/06/72/562670672.db2.gz BBVCFWJIGUDZPJ-NDEPHWFRSA-N 0 3 672.295 5.494 1 30 KKEFHN CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C/c2cc(O)c([O-])c(O)c2)C3=O)c1 ZINC000049777004 562679496 /nfs/dbraw/zinc/67/94/96/562679496.db2.gz JXBQVNZMJKKIMS-IWIPYMOSSA-N 0 3 590.673 5.642 1 30 KKEFHN CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C/c2cc(O)c([O-])c(O)c2)C3=O)c1 ZINC000049777004 562679497 /nfs/dbraw/zinc/67/94/97/562679497.db2.gz JXBQVNZMJKKIMS-IWIPYMOSSA-N 0 3 590.673 5.642 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc(CN(C)C)ccn4)c(OC)cc32)c(Cl)cc1Cl ZINC000049777378 562679941 /nfs/dbraw/zinc/67/99/41/562679941.db2.gz HOBGKBHHIDPMBD-AATRIKPKSA-N 0 3 534.447 6.801 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000049780256 562681498 /nfs/dbraw/zinc/68/14/98/562681498.db2.gz CCUFJETYIHQVMW-CMDGGOBGSA-N 0 3 533.459 7.406 1 30 KKEFHN Cc1cc(Cl)c(OCCCc2ccc(C[C@H](CN)C(=O)N(Cc3cc(CCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 ZINC000049780716 562682144 /nfs/dbraw/zinc/68/21/44/562682144.db2.gz QZRDZGGZGABLDM-AREMUKBSSA-N 0 3 613.029 7.732 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)SCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820448 562686916 /nfs/dbraw/zinc/68/69/16/562686916.db2.gz XBAJGPXRSUVQBF-HIYHNMGESA-N 0 3 724.020 9.378 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)SCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820448 562686917 /nfs/dbraw/zinc/68/69/17/562686917.db2.gz XBAJGPXRSUVQBF-HIYHNMGESA-N 0 3 724.020 9.378 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820334 562686919 /nfs/dbraw/zinc/68/69/19/562686919.db2.gz SEVLGBTUYFSOPS-KKFJUOOVSA-N 0 3 723.951 7.634 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820334 562686920 /nfs/dbraw/zinc/68/69/20/562686920.db2.gz SEVLGBTUYFSOPS-KKFJUOOVSA-N 0 3 723.951 7.634 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863658 562689113 /nfs/dbraw/zinc/68/91/13/562689113.db2.gz LYXQEBBVUABAIQ-WRIIQDINSA-N 0 3 692.941 7.845 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863658 562689114 /nfs/dbraw/zinc/68/91/14/562689114.db2.gz LYXQEBBVUABAIQ-WRIIQDINSA-N 0 3 692.941 7.845 1 30 KKEFHN C=CCC(=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C)C(=O)N(C)C ZINC000049863682 562689136 /nfs/dbraw/zinc/68/91/36/562689136.db2.gz NIIIISCHQZAJJZ-RDGKTFDXSA-N 0 3 733.006 8.743 1 30 KKEFHN C=CCC(=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C)C(=O)N(C)C ZINC000049863682 562689137 /nfs/dbraw/zinc/68/91/37/562689137.db2.gz NIIIISCHQZAJJZ-RDGKTFDXSA-N 0 3 733.006 8.743 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000049863716 562689156 /nfs/dbraw/zinc/68/91/56/562689156.db2.gz KKFMYRVJZGECET-KBXKGZIOSA-N 0 3 705.936 8.438 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000049863716 562689157 /nfs/dbraw/zinc/68/91/57/562689157.db2.gz KKFMYRVJZGECET-KBXKGZIOSA-N 0 3 705.936 8.438 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000049863719 562689214 /nfs/dbraw/zinc/68/92/14/562689214.db2.gz KKFMYRVJZGECET-UCTJGSPSSA-N 0 3 705.936 8.438 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000049863719 562689215 /nfs/dbraw/zinc/68/92/15/562689215.db2.gz KKFMYRVJZGECET-UCTJGSPSSA-N 0 3 705.936 8.438 1 30 KKEFHN C=CCC(=CC=C[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C)C(N)=O ZINC000049863771 562689235 /nfs/dbraw/zinc/68/92/35/562689235.db2.gz BNQFVNDAMITWSQ-IPXCGRRKSA-N 0 3 704.952 8.140 1 30 KKEFHN C=CCC(=CC=C[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C)C(N)=O ZINC000049863771 562689236 /nfs/dbraw/zinc/68/92/36/562689236.db2.gz BNQFVNDAMITWSQ-IPXCGRRKSA-N 0 3 704.952 8.140 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(CC)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863799 562689244 /nfs/dbraw/zinc/68/92/44/562689244.db2.gz QETHSUHFDHVXGJ-KFZGJWOBSA-N 0 3 720.995 8.577 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(CC)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863799 562689245 /nfs/dbraw/zinc/68/92/45/562689245.db2.gz QETHSUHFDHVXGJ-KFZGJWOBSA-N 0 3 720.995 8.577 1 30 KKEFHN O=C(O[C@@H]1CN[C@H](C#Cc2cc3c(ncnc3Nc3ccc4c(cnn4Cc4ccccc4)c3)s2)C1)N1CCCC1 ZINC000049917874 562694105 /nfs/dbraw/zinc/69/41/05/562694105.db2.gz AVAGAPTVIFQJOY-NOZRDPDXSA-N 0 3 563.687 5.147 1 30 KKEFHN FC(F)(F)c1ccc(CN[C@@H]2CCCC[C@H]2NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074803 562709894 /nfs/dbraw/zinc/70/98/94/562709894.db2.gz LJFMMJXJRLTLPY-WOJBJXKFSA-N 0 3 566.430 7.952 1 30 KKEFHN COc1cc(CN[C@H]2CC[C@H](OCC#Cc3c4ccccc4oc3-c3ccccc3)O[C@H]2C)cc(OC)c1OC ZINC000071341653 562720026 /nfs/dbraw/zinc/72/00/26/562720026.db2.gz SYDUOLSRDPDELK-WMVDTGQWSA-N 0 3 541.644 6.177 1 30 KKEFHN CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 ZINC000072106180 562720946 /nfs/dbraw/zinc/72/09/46/562720946.db2.gz QXFGXDNQJNFVAB-XMMPIXPASA-N 0 3 628.707 5.460 1 30 KKEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122048 562724349 /nfs/dbraw/zinc/72/43/49/562724349.db2.gz MQEINKICQAEAMJ-ILBGXUMGSA-N 0 3 614.678 5.267 1 30 KKEFHN C=CC1=C(CC)[C@H]2/C=c3\[nH]/c(c(CC)c3CC)=C\C3=N/C(=C\c4[nH]c(c(CC)c4CC)/C=C/1N2)C(=O)C3(CC)CC ZINC000072170162 562730289 /nfs/dbraw/zinc/73/02/89/562730289.db2.gz XBGWONBYRWAOAM-VQQAYMQKSA-N 0 3 550.791 6.244 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccncc3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073220451 562736245 /nfs/dbraw/zinc/73/62/45/562736245.db2.gz SIBCKUSTTDOGRO-UHFFFAOYSA-N 0 3 539.639 6.137 1 30 KKEFHN C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@@H](N)C(C)C)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073224106 562736578 /nfs/dbraw/zinc/73/65/78/562736578.db2.gz JYPOOMGURMWGKB-QFNGUXMISA-N 0 3 593.765 5.064 1 30 KKEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CNC3CCCCC3)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084742249 562752241 /nfs/dbraw/zinc/75/22/41/562752241.db2.gz AQAGOMGSQJVYSZ-ZZRYPECRSA-N 0 3 645.932 6.144 1 30 KKEFHN CCCCCCC[C@H](OC(N)=O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084759178 562752808 /nfs/dbraw/zinc/75/28/08/562752808.db2.gz BHIKKFCVIBCSOD-XIFFEERXSA-N 0 3 591.192 8.359 1 30 KKEFHN COc1ccc2c(c1OC(=O)CCCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CCN(C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550201 562760016 /nfs/dbraw/zinc/76/00/16/562760016.db2.gz FNFFHKIIVSQELF-ODDJTSCWSA-N 0 3 782.931 5.400 1 30 KKEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000095586707 562774038 /nfs/dbraw/zinc/77/40/38/562774038.db2.gz CAGSYCPJEBZNQR-AMURHSJLSA-N 0 3 612.557 6.594 1 30 KKEFHN NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1 ZINC000095594212 562776424 /nfs/dbraw/zinc/77/64/24/562776424.db2.gz QGHYOERHLJYUNO-UHFFFAOYSA-N 0 3 687.697 6.062 1 30 KKEFHN CC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095596638 562777023 /nfs/dbraw/zinc/77/70/23/562777023.db2.gz ALAGUVDTKNSBJJ-UHFFFAOYSA-N 0 3 713.710 5.290 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095609824 562784022 /nfs/dbraw/zinc/78/40/22/562784022.db2.gz IZJMSRJODPZDOK-CXDVDGPMSA-N 0 3 755.012 9.025 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095609824 562784023 /nfs/dbraw/zinc/78/40/23/562784023.db2.gz IZJMSRJODPZDOK-CXDVDGPMSA-N 0 3 755.012 9.025 1 30 KKEFHN Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(C#N)c(OCCN4CCCC4)c3)nc12 ZINC000096167727 562790503 /nfs/dbraw/zinc/79/05/03/562790503.db2.gz IDDBPTKRFSEWHH-UHFFFAOYSA-N 0 3 519.436 6.397 1 30 KKEFHN COc1cncc(-c2ccccc2CN2c3ccc(N4CCNCC4)cc3Cc3cc(-c4ccc(C#N)cc4)oc3C2=O)c1 ZINC000096270548 562793274 /nfs/dbraw/zinc/79/32/74/562793274.db2.gz JSGDYRNNHHJYEH-UHFFFAOYSA-N 0 3 581.676 6.050 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000098209597 562806099 /nfs/dbraw/zinc/80/60/99/562806099.db2.gz YVZYKXDSCCZVEP-PSXMRANNSA-N 0 3 779.001 7.802 1 30 in-vitro KKEFHN C[C@H]1/C(=N\CCCN(C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884437 562808421 /nfs/dbraw/zinc/80/84/21/562808421.db2.gz HWFIHJYSLNQOAT-XXJZPHQBSA-N 0 3 506.861 5.916 1 30 KKEFHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl ZINC000101109300 562809239 /nfs/dbraw/zinc/80/92/39/562809239.db2.gz NDXMYEYXNUVGFB-UHFFFAOYSA-N 0 3 641.728 7.557 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)N[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000103293906 562824400 /nfs/dbraw/zinc/82/44/00/562824400.db2.gz QKVMDNANTZQTDO-XDXGNBCUSA-N 0 3 500.721 5.213 1 30 KKEFHN CN(C)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248555 562820093 /nfs/dbraw/zinc/82/00/93/562820093.db2.gz RIFNFKMDIZEHMV-SLEBQGDGSA-N 0 3 575.753 7.890 1 30 KKEFHN O=C1c2ccc(OCCCCCCNc3c4ccccc4nc4c3CCCC4)cc2OC/C1=C\c1ccc(F)cc1 ZINC000103248557 562820104 /nfs/dbraw/zinc/82/01/04/562820104.db2.gz UEPKIBDCMASFAW-NJNXFGOHSA-N 0 3 550.674 7.963 1 30 KKEFHN C=CCN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345171 562827985 /nfs/dbraw/zinc/82/79/85/562827985.db2.gz JQTUGUXQKTXVPW-RUZDIDTESA-N 0 3 573.495 5.405 1 30 KKEFHN Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150169079 562842920 /nfs/dbraw/zinc/84/29/20/562842920.db2.gz UQTNQMJWSOYGEZ-UHFFFAOYSA-N 0 3 525.672 5.656 1 30 KKEFHN CCc1ccc([C@@H]2N[C@H](c3ccc(CC)cc3)C3C(=NOC)C2[C@H](c2ccc(CC)cc2)N[C@@H]3c2ccc(CC)cc2)cc1 ZINC000195311337 562871662 /nfs/dbraw/zinc/87/16/62/562871662.db2.gz UONIUQMJSWZFAA-IFPRAJBUSA-N 0 3 585.836 8.642 1 30 KKEFHN CC[C@]1(OC(=O)CNC(CCOC2CC(C)(C)N(O)C(C)(C)C2)=NS(=O)(=O)c2ccc3ccccc3c2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000299836875 562887339 /nfs/dbraw/zinc/88/73/39/562887339.db2.gz OPJYYPSWRWZCNK-SJARJILFSA-N 0 3 820.945 5.935 1 30 KKEFHN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)N1CCCNCC1 ZINC000299865424 562894415 /nfs/dbraw/zinc/89/44/15/562894415.db2.gz NTJLTUWTVNLZCS-KANAAYPNSA-N 0 3 594.881 6.577 1 30 KKEFHN CN(C)CCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc(-c2ccc3c(c2)OCO3)c1C#N ZINC000473135480 562900759 /nfs/dbraw/zinc/90/07/59/562900759.db2.gz IKNHDBHKHFJHNT-UHFFFAOYSA-N 0 3 551.097 5.209 1 30 KKEFHN C#CCCCCCCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000473167992 562903055 /nfs/dbraw/zinc/90/30/55/562903055.db2.gz IYJAAOHJSFVWHK-UHFFFAOYSA-N 0 3 574.773 7.658 1 30 KKEFHN C#CCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000473167992 562903056 /nfs/dbraw/zinc/90/30/56/562903056.db2.gz IYJAAOHJSFVWHK-UHFFFAOYSA-N 0 3 574.773 7.658 1 30 KKEFHN C=CCCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCCC=C)[C@@](O)(CCN(C)C)c1ccc(Br)cc1 ZINC000653699600 562907245 /nfs/dbraw/zinc/90/72/45/562907245.db2.gz KNMXVWXMVVIKDE-KXQOOQHDSA-N 0 3 666.660 8.427 1 30 KKEFHN CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1 ZINC000653743753 562910258 /nfs/dbraw/zinc/91/02/58/562910258.db2.gz KVPKHBMAUZJRMT-NUDFZHEQSA-N 0 3 527.749 8.652 1 30 KKEFHN CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1 ZINC000653743720 562910270 /nfs/dbraw/zinc/91/02/70/562910270.db2.gz APRXGOORLSVCDR-ONQIKCEGSA-N 0 3 553.787 9.186 1 30 KKEFHN CCCCCCCCCCCCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000653889611 562917105 /nfs/dbraw/zinc/91/71/05/562917105.db2.gz RVBKROJWNDWDAP-UHFFFAOYSA-N 0 3 592.832 8.825 1 30 KKEFHN CCCCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000653889611 562917106 /nfs/dbraw/zinc/91/71/06/562917106.db2.gz RVBKROJWNDWDAP-UHFFFAOYSA-N 0 3 592.832 8.825 1 30 KKEFHN CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(O[C@H](CO)C[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)c4)C[C@@H](O)[C@H]3[C@@H](O)[C@@H](CCC1)CC2 ZINC000085631837 565165205 /nfs/dbraw/zinc/16/52/05/565165205.db2.gz UYGKPLJXJUCKBO-VLGPHZHGSA-N 0 3 638.829 5.631 1 30 biogenic,in-vitro KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771546 571813980 /nfs/dbraw/zinc/81/39/80/571813980.db2.gz BZZQDUJJXJCFBF-AOBSXNKRSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN CNC1=Nc2cc(cc(O[C@@]3(C[NH2+]C)CC[C@@H](C[C@H](O)OC)C3)c2[O-])C2(CC=CC(=O)[C@]3(Cc4ccc(O)c(OC)c4)CCC[C@H]3CC=C=N1)CCCC2 ZINC000150347390 291955042 /nfs/dbraw/zinc/95/50/42/291955042.db2.gz UROOGPQXJFIJIF-ZZSDISKOSA-N 0 3 742.958 6.307 1 30 biogenic,in-vitro KKEFHN CN[C@H]1C=Cc2c(c(O)cc3c2[C@H]2Oc4c(ccc5c4[C@]4(CC[C@@H](C4)Cc4ccc(N)nc4C#CC3)Cc3cc(O)cc(OC)c3-5)[C@@H]2COC(C)=O)OC1 ZINC000085568279 291957103 /nfs/dbraw/zinc/95/71/03/291957103.db2.gz GTUVLURVAZVOKT-DNSGIGRVSA-N 0 3 725.842 6.269 1 30 biogenic,in-vitro KKEFHN CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000003974522 561691817 /nfs/dbraw/zinc/69/18/17/561691817.db2.gz OJNYEFLQZAKWEW-AREMUKBSSA-N 0 3 678.661 5.866 1 30 KKEFHN N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)cc1 ZINC000004237973 561694568 /nfs/dbraw/zinc/69/45/68/561694568.db2.gz DRKDHIONLXADSJ-UHFFFAOYSA-N 0 3 509.494 6.114 1 30 KKEFHN CN(C)C/C=C/C(=O)Nc1cc2c(cc1OC(F)(F)F)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492813 561716406 /nfs/dbraw/zinc/71/64/06/561716406.db2.gz TVFXIBINWPOVQP-ONEGZZNKSA-N 0 3 507.875 5.597 1 30 KKEFHN N#C[C@@]1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801993 561730650 /nfs/dbraw/zinc/73/06/50/561730650.db2.gz NUJJYZALQUTYDX-NDEPHWFRSA-N 0 3 522.636 6.885 1 30 KKEFHN N#C[C@@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C[S@](=O)c2ccccc21 ZINC000013802015 561730659 /nfs/dbraw/zinc/73/06/59/561730659.db2.gz LAVGUXVQFRRLRA-JADSYQMUSA-N 0 3 505.083 5.535 1 30 KKEFHN N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CCN(Cc3ccoc3)CC2)c1 ZINC000014191792 561737569 /nfs/dbraw/zinc/73/75/69/561737569.db2.gz XOTSHFHJEWOEMY-UMSFTDKQSA-N 0 3 599.562 7.575 1 30 KKEFHN N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017654034 561757251 /nfs/dbraw/zinc/75/72/51/561757251.db2.gz QRCWAKBEVHNIEM-ORKTZOGASA-N 0 3 535.613 7.661 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCC(O)CC5)cs4)ccc32)c(Cl)cc1Cl ZINC000026150191 561767540 /nfs/dbraw/zinc/76/75/40/561767540.db2.gz ALQLWRCTAVYKEQ-UHFFFAOYSA-N 0 3 539.488 6.851 1 30 KKEFHN CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256495 561774811 /nfs/dbraw/zinc/77/48/11/561774811.db2.gz UITMLIVWRRGLLR-DGWNPHBISA-N 0 3 713.534 6.388 1 30 KKEFHN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCCC[C@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026273077 561777602 /nfs/dbraw/zinc/77/76/02/561777602.db2.gz FFKSKSAQGOOCPQ-KKMSLZIYSA-N 0 3 710.937 8.960 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c3ccccc3n(C)c2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393462 561786289 /nfs/dbraw/zinc/78/62/89/561786289.db2.gz QBQWUWIDZFTTLW-KTPANICASA-N 0 3 691.487 7.539 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026402088 561788605 /nfs/dbraw/zinc/78/86/05/561788605.db2.gz NBJOVNZRQQUMDG-GANGTWLCSA-N 0 3 685.524 7.549 1 30 KKEFHN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817095 561820370 /nfs/dbraw/zinc/82/03/70/561820370.db2.gz KQTJSYVENWVUJJ-HEVIKAOCSA-N 0 3 543.715 5.933 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@](C)(c2ccccc2)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835415 561824069 /nfs/dbraw/zinc/82/40/69/561824069.db2.gz MJDPZVNLAHDUND-CQTOTRCISA-N 0 3 588.774 5.354 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(Cl)c(C(F)(F)F)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027084057 561835797 /nfs/dbraw/zinc/83/57/97/561835797.db2.gz JIVQGCPVIYSJRC-UXWZSNKNSA-N 0 3 510.387 6.325 1 30 KKEFHN O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCN1CCCC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091227 561837302 /nfs/dbraw/zinc/83/73/02/561837302.db2.gz OHFUBPCYQNMTQC-VGLOAYCVSA-N 0 3 503.952 5.526 1 30 KKEFHN CCN(CCO)CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096418 561838003 /nfs/dbraw/zinc/83/80/03/561838003.db2.gz JNVKEZOPFMTHSA-VMRBLXROSA-N 0 3 536.887 5.422 1 30 KKEFHN CCN(CC)CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027097464 561838224 /nfs/dbraw/zinc/83/82/24/561838224.db2.gz XEUYFZSOMOPRFN-QWGNJLLNSA-N 0 3 506.861 6.060 1 30 KKEFHN O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000027184091 561842265 /nfs/dbraw/zinc/84/22/65/561842265.db2.gz VOALNYMYZLUFTA-INBXWQOGSA-N 0 3 529.636 5.525 1 30 KKEFHN CNC(=O)C1(N2CCCNC2=O)CCN(CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027312417 561850900 /nfs/dbraw/zinc/85/09/00/561850900.db2.gz QIRWFRRKYTYIRX-RUZDIDTESA-N 0 3 679.649 5.269 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553150 561868627 /nfs/dbraw/zinc/86/86/27/561868627.db2.gz MTGCTWAUNJMIJB-ZHIUHAEGSA-N 0 3 682.533 8.201 1 30 KKEFHN CSCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027893820 561890030 /nfs/dbraw/zinc/89/00/30/561890030.db2.gz KFBANIMWFPGVGW-CZKQFJAESA-N 0 3 716.603 8.149 1 30 KKEFHN CN(C/C(=N\OCC(=N)NO)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894737 561890219 /nfs/dbraw/zinc/89/02/19/561890219.db2.gz SARPBFWIJDNMRR-KFZUGWGMSA-N 0 3 700.495 6.352 1 30 KKEFHN CN(C/C(=N\OCCCn1cnnn1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900661 561890852 /nfs/dbraw/zinc/89/08/52/561890852.db2.gz APJZDXPRSIKPNZ-MSDWPEOPSA-N 0 3 738.548 6.472 1 30 KKEFHN CN(C/C(=N\OCCCn1cnnn1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900658 561890875 /nfs/dbraw/zinc/89/08/75/561890875.db2.gz APJZDXPRSIKPNZ-NDLOOIMASA-N 0 3 738.548 6.472 1 30 KKEFHN C=C1CC[C@H](OC(=O)NCCN(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000027987775 561892541 /nfs/dbraw/zinc/89/25/41/561892541.db2.gz RIZVVOYEVGFFIE-GOAWHRLJSA-N 0 3 510.807 7.937 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028120437 561904326 /nfs/dbraw/zinc/90/43/26/561904326.db2.gz QWQZKRUEXGQYOZ-DHZHZOJOSA-N 0 3 590.511 7.191 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028121903 561904543 /nfs/dbraw/zinc/90/45/43/561904543.db2.gz UASPTJWQFPYJIQ-DHZHZOJOSA-N 0 3 542.039 6.751 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(NCNc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028126673 561905056 /nfs/dbraw/zinc/90/50/56/561905056.db2.gz ZVJKJOPDVJJONM-JXMROGBWSA-N 0 3 556.070 6.050 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCOC ZINC000028126862 561905107 /nfs/dbraw/zinc/90/51/07/561905107.db2.gz LPYSKYXLEUHMAA-DHZHZOJOSA-N 0 3 600.119 6.554 1 30 KKEFHN CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Cl)c(Cl)c4)n3)ccc2O)CC1 ZINC000028259865 561912012 /nfs/dbraw/zinc/91/20/12/561912012.db2.gz GHPOQQBBSIKSCU-UHFFFAOYSA-N 0 3 569.419 5.057 1 30 KKEFHN CC(C)N(CCO)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650003 561945827 /nfs/dbraw/zinc/94/58/27/561945827.db2.gz VQUJRUKZZADPHY-VBANMALSSA-N 0 3 530.500 5.307 1 30 KKEFHN C[C@@H]1CC[C@@H](CO)N1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650027 561945841 /nfs/dbraw/zinc/94/58/41/561945841.db2.gz WINUHWGZINJIJQ-PXHRWJBOSA-N 0 3 542.511 5.450 1 30 KKEFHN CC(=O)Nc1nc([C@H](CCN2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702717 561947211 /nfs/dbraw/zinc/94/72/11/561947211.db2.gz UVMPPZPPJNYDBK-DEOSSOPVSA-N 0 3 630.630 6.948 1 30 KKEFHN COc1cccc(N2C(=O)N(c3ccccc3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704558 561948670 /nfs/dbraw/zinc/94/86/70/561948670.db2.gz XGGSCKJYWMBQGO-UHFFFAOYSA-N 0 3 542.639 6.242 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3cccs3)s2)c1 ZINC000028764523 561959207 /nfs/dbraw/zinc/95/92/07/561959207.db2.gz IZSUDYXIKUSTIK-VQHVLOKHSA-N 0 3 556.819 6.604 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)ccc32)c(Cl)cc1Cl ZINC000029124053 561996951 /nfs/dbraw/zinc/99/69/51/561996951.db2.gz CIZNOHJXGBTGFL-UHFFFAOYSA-N 0 3 500.430 5.182 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(NCCCN4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000029123923 561996957 /nfs/dbraw/zinc/99/69/57/561996957.db2.gz PUEYQRUPNCJAHW-UHFFFAOYSA-N 0 3 529.472 5.223 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029245253 562010627 /nfs/dbraw/zinc/01/06/27/562010627.db2.gz WLIXAOOKUXRJKK-VTBPXEBMSA-N 0 3 667.887 7.715 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029245253 562010628 /nfs/dbraw/zinc/01/06/28/562010628.db2.gz WLIXAOOKUXRJKK-VTBPXEBMSA-N 0 3 667.887 7.715 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029306295 562011694 /nfs/dbraw/zinc/01/16/94/562011694.db2.gz QWCQAPGYSYHHQM-VHJMTJKFSA-N 0 3 692.941 7.797 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029306295 562011695 /nfs/dbraw/zinc/01/16/95/562011695.db2.gz QWCQAPGYSYHHQM-VHJMTJKFSA-N 0 3 692.941 7.797 1 30 KKEFHN CCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000034801614 562041209 /nfs/dbraw/zinc/04/12/09/562041209.db2.gz YQABTBCDLGEHRS-NDEPHWFRSA-N 0 3 538.714 5.047 1 30 KKEFHN C[C@@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CCN1c1ccccc1 ZINC000034804209 562042936 /nfs/dbraw/zinc/04/29/36/562042936.db2.gz LLLAHIJDQPQIHR-HRFSGMKKSA-N 0 3 581.576 6.864 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 ZINC000036184719 562050246 /nfs/dbraw/zinc/05/02/46/562050246.db2.gz RWRKPZJCRICMSC-DEOSSOPVSA-N 0 3 520.718 5.986 1 30 KKEFHN N#CCc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(CC4CC4)CC3)cc2)c1 ZINC000038157856 562069620 /nfs/dbraw/zinc/06/96/20/562069620.db2.gz URFPTQNJPKJMRA-UHFFFAOYSA-N 0 3 544.596 7.762 1 30 KKEFHN COc1cc2c(cc1OCCCN(C)CCO)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000039715813 562073020 /nfs/dbraw/zinc/07/30/20/562073020.db2.gz QEMHSTOIAUCOQF-UHFFFAOYSA-N 0 3 553.088 5.090 1 30 in-vitro KKEFHN N=C(CCCCCCCCCCCCC(=N)NOC(=O)Nc1ccccc1)NOC(=O)Nc1ccccc1 ZINC000040412141 562075301 /nfs/dbraw/zinc/07/53/01/562075301.db2.gz XXJUHFNVIRLZJV-UHFFFAOYSA-N 0 3 524.666 6.919 1 30 KKEFHN CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CC[C@@H](O)C4)c(OC)cc32)cc1Cl ZINC000042803304 562088090 /nfs/dbraw/zinc/08/80/90/562088090.db2.gz KUCZEJMQMXTIAA-HSZRJFAPSA-N 0 3 607.180 6.332 1 30 KKEFHN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1 ZINC000043132862 562646343 /nfs/dbraw/zinc/64/63/43/562646343.db2.gz MCIKCKGVVBUURA-UHFFFAOYSA-N 0 3 545.033 7.035 1 30 KKEFHN C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000043206341 562647052 /nfs/dbraw/zinc/64/70/52/562647052.db2.gz IMPVMIVUIIFSCA-ZQAZVOLISA-N 0 3 612.737 5.404 1 30 KKEFHN CCCCCCCCCCCCCC[C@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043693044 562650780 /nfs/dbraw/zinc/65/07/80/562650780.db2.gz VHRSFPWNIWUNTP-YTTGMZPUSA-N 0 3 518.830 7.944 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 ZINC000044018141 562651496 /nfs/dbraw/zinc/65/14/96/562651496.db2.gz IKPQMICFOOPDAA-QHCPKHFHSA-N 0 3 506.691 5.683 1 30 KKEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1 ZINC000044351738 562654804 /nfs/dbraw/zinc/65/48/04/562654804.db2.gz VURXMUNOWCBINZ-ISKFKSNPSA-N 0 3 596.688 5.128 1 30 KKEFHN CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044404239 562656440 /nfs/dbraw/zinc/65/64/40/562656440.db2.gz YEIAMNOHYKXSFB-FPOVZHCZSA-N 0 3 566.058 5.587 1 30 KKEFHN C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NC2CCCC2)nc(N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000045190299 562658435 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520.711 5.223 1 30 KKEFHN CCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280113 562823448 /nfs/dbraw/zinc/82/34/48/562823448.db2.gz ZJJAAVQLTPMBHT-ZZMHRXRUSA-N 0 3 520.711 5.223 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280103 562823462 /nfs/dbraw/zinc/82/34/62/562823462.db2.gz QKVMDNANTZQTDO-GNTRSOMUSA-N 0 3 500.721 5.213 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103290842 562824120 /nfs/dbraw/zinc/82/41/20/562824120.db2.gz PDZUWGKADYDKIA-WSIVLIKASA-N 0 3 576.819 6.783 1 30 KKEFHN CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1 ZINC000141656074 562833642 /nfs/dbraw/zinc/83/36/42/562833642.db2.gz HOQOXPZIFORKKX-LADGPHEKSA-N 0 3 514.655 5.055 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2C#N)n1 ZINC000148464950 562841395 /nfs/dbraw/zinc/84/13/95/562841395.db2.gz 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CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(O)ccc21 ZINC000169305774 562853458 /nfs/dbraw/zinc/85/34/58/562853458.db2.gz IPBZQWXSDJUPGF-RQWLYIOSSA-N 0 3 648.656 7.587 1 30 KKEFHN CCCCCCCCCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331384 562858970 /nfs/dbraw/zinc/85/89/70/562858970.db2.gz MMQSKDAYODRSJK-UHFFFAOYSA-N 0 3 516.774 7.889 1 30 KKEFHN CC(C)Cc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169359066 562864034 /nfs/dbraw/zinc/86/40/34/562864034.db2.gz MRZCGYOVOILRJR-REVLRVEDSA-N 0 3 688.765 9.080 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169371599 562864793 /nfs/dbraw/zinc/86/47/93/562864793.db2.gz IIUPQDHXGGOICJ-DZDMYEBHSA-N 0 3 741.579 8.652 1 30 KKEFHN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909720 562872591 /nfs/dbraw/zinc/87/25/91/562872591.db2.gz RHKJNYLBVOXWHB-OMHRILBISA-N 0 3 651.892 5.335 1 30 KKEFHN CCCCCCCCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCCCCCCCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837609 562887554 /nfs/dbraw/zinc/88/75/54/562887554.db2.gz RURZJNWDDDXNGB-HDLSFSEVSA-N 0 3 699.955 6.579 1 30 KKEFHN CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1 ZINC000653726446 562909172 /nfs/dbraw/zinc/90/91/72/562909172.db2.gz LLVNOWIAZUYIKY-NXKIGICWSA-N 0 3 567.814 9.576 1 30 KKEFHN CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@H](CO)C[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631803 565165294 /nfs/dbraw/zinc/16/52/94/565165294.db2.gz SELPJVQMOTUOBN-XYRNYLRQSA-N 0 3 638.829 5.557 1 30 biogenic,in-vitro KKEFHN CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(OCC[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631870 565165334 /nfs/dbraw/zinc/16/53/34/565165334.db2.gz PRJQOJMNGPRGTG-RVUVAVCWSA-N 0 3 608.803 6.196 1 30 biogenic,in-vitro KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771549 571813971 /nfs/dbraw/zinc/81/39/71/571813971.db2.gz BZZQDUJJXJCFBF-AQROTDNISA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O ZINC000095909763 291895488 /nfs/dbraw/zinc/89/54/88/291895488.db2.gz WLZHLAWAFOOOBD-SRSSIJJPSA-N 0 3 773.920 6.076 1 30 biogenic,in-vitro KKEFHN CNC1=Nc2cc(cc(O[C@]3(C[NH2+]C)CC[C@H](C[C@H](O)OC)C3)c2[O-])C[C@@H](C(C)C)C=CC(=O)[C@]2(Cc3ccc(O)c(OC)c3)CCC[C@@H]2CC=C=N1 ZINC000085596901 291953883 /nfs/dbraw/zinc/95/38/83/291953883.db2.gz KLJGWGULHWKUKK-ISXWHYQMSA-N 0 3 730.947 5.729 1 30 biogenic,in-vitro KKEFHN N#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4ccc(Cl)cc4nc4c3CCCC4)c2c1 ZINC000013675654 561724068 /nfs/dbraw/zinc/72/40/68/561724068.db2.gz 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620.728 5.593 1 30 KKEFHN O=C(O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000072122047 562724364 /nfs/dbraw/zinc/72/43/64/562724364.db2.gz MQEINKICQAEAMJ-ZCYQVOJMSA-N 0 3 614.678 5.267 1 30 KKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(OCOc4ccccc4)c(OCOc4ccccc4)c2)CC3)c1 ZINC000072132888 562727009 /nfs/dbraw/zinc/72/70/09/562727009.db2.gz XFAABCIEOFWLDB-MHENHQQCSA-N 0 3 688.825 6.800 1 30 KKEFHN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1 ZINC000073219069 562736170 /nfs/dbraw/zinc/73/61/70/562736170.db2.gz CGOUWZICCMZSAS-UHFFFAOYSA-N 0 3 501.005 6.362 1 30 KKEFHN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1 ZINC000073223357 562736488 /nfs/dbraw/zinc/73/64/88/562736488.db2.gz HEBKNWWRCIXZSC-UHFFFAOYSA-N 0 3 533.072 6.957 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073239750 562736798 /nfs/dbraw/zinc/73/67/98/562736798.db2.gz BWYNPXQACMYPLB-UHFFFAOYSA-N 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Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCCN4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1 ZINC000095590348 562775279 /nfs/dbraw/zinc/77/52/79/562775279.db2.gz KSUCZTJZFOROGX-IFFGZHMQSA-N 0 3 681.837 5.214 1 30 KKEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592550 562775930 /nfs/dbraw/zinc/77/59/30/562775930.db2.gz VONAWRRNWCSFFR-QVLSZIRFSA-N 0 3 702.255 5.559 1 30 KKEFHN CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCCN4CCCCC4)cc3)c2OCCN2CCCCC2)O1 ZINC000095592958 562776113 /nfs/dbraw/zinc/77/61/13/562776113.db2.gz UUVJCWIIJYMVMA-YNAZWERSSA-N 0 3 612.855 8.223 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095610316 562784289 /nfs/dbraw/zinc/78/42/89/562784289.db2.gz IIHADCNMIOPKBW-CEJHTLGDSA-N 0 3 768.004 7.651 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095610316 562784290 /nfs/dbraw/zinc/78/42/90/562784290.db2.gz IIHADCNMIOPKBW-CEJHTLGDSA-N 0 3 768.004 7.651 1 30 KKEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095613090 562786042 /nfs/dbraw/zinc/78/60/42/562786042.db2.gz FJUWKGJZEMOSOT-VPIVMHAFSA-N 0 3 784.944 5.138 1 30 KKEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2Cl)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095613132 562786096 /nfs/dbraw/zinc/78/60/96/562786096.db2.gz GHOUXMRTWPDOAW-CPKFHUGTSA-N 0 3 780.352 5.310 1 30 KKEFHN CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272757 562794241 /nfs/dbraw/zinc/79/42/41/562794241.db2.gz LEXJTUUCZJAYIA-HUAZARHOSA-N 0 3 574.671 6.746 1 30 KKEFHN CN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272750 562794252 /nfs/dbraw/zinc/79/42/52/562794252.db2.gz WQELFSNBISBVGR-RVPFXGPFSA-N 0 3 696.483 7.993 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC[C@H]1COC ZINC000096306996 562796354 /nfs/dbraw/zinc/79/63/54/562796354.db2.gz HJOLBCDSMBNJFV-IOSOZGCBSA-N 0 3 626.157 7.087 1 30 KKEFHN Cc1ccc(OCCCCN(Cc2ccc(/C=C/C(=O)NO)o2)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000096915101 562800941 /nfs/dbraw/zinc/80/09/41/562800941.db2.gz PPLYMEQNAOFXHU-FMQUCBEESA-N 0 3 510.634 6.635 1 30 KKEFHN N#Cc1cccc([C@H]2CC[C@@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1 ZINC000101035858 562808832 /nfs/dbraw/zinc/80/88/32/562808832.db2.gz WVKGDXFNLLPPQP-UEVCKROQSA-N 0 3 518.555 5.343 1 30 KKEFHN CCN(CCCCCNC1=CC(=O)C(NCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101087379 562809089 /nfs/dbraw/zinc/80/90/89/562809089.db2.gz QBDPPJAQPGYPIJ-UHFFFAOYSA-N 0 3 604.836 5.487 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000101277622 562810163 /nfs/dbraw/zinc/81/01/63/562810163.db2.gz JIVQGCPVIYSJRC-ARTKAYIYSA-N 0 3 510.387 6.737 1 30 KKEFHN C=CCN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000114345173 562827961 /nfs/dbraw/zinc/82/79/61/562827961.db2.gz JQTUGUXQKTXVPW-VWLOTQADSA-N 0 3 573.495 5.405 1 30 KKEFHN CCN1c2ccc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000144600638 562836446 /nfs/dbraw/zinc/83/64/46/562836446.db2.gz MGRLWDRGBXQTMU-UHFFFAOYSA-N 0 3 605.739 5.200 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(Br)ccc2C#N)n1 ZINC000148453021 562841334 /nfs/dbraw/zinc/84/13/34/562841334.db2.gz LDSNUNFFVNDAEF-UHFFFAOYSA-N 0 3 605.415 5.498 1 30 KKEFHN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(NC3CCN(C)CC3)nc21 ZINC000166155083 562850355 /nfs/dbraw/zinc/85/03/55/562850355.db2.gz JLOIODCBUITWLH-UHFFFAOYSA-N 0 3 535.656 5.031 1 30 KKEFHN CC1=C(C)C(=O)C(CCCCCCCCCCN2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307500 562853816 /nfs/dbraw/zinc/85/38/16/562853816.db2.gz UQXOFUDSNGICLK-UHFFFAOYSA-N 0 3 568.802 7.817 1 30 KKEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCC)cc2)C1 ZINC000653708441 562907945 /nfs/dbraw/zinc/90/79/45/562907945.db2.gz FHJNAIXLULYIBS-UHFFFAOYSA-N 0 3 645.932 6.088 1 30 KKEFHN CC(C)O[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000653724738 562908971 /nfs/dbraw/zinc/90/89/71/562908971.db2.gz HVYIAMBLIRZVRN-QHCPKHFHSA-N 0 3 586.684 5.485 1 30 KKEFHN CC[C@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](C[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCC4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631828 565165106 /nfs/dbraw/zinc/16/51/06/565165106.db2.gz CKHGHSJBDNQONJ-MIIXVAPQSA-N 0 3 696.909 5.871 1 30 biogenic,in-vitro KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771544 571814008 /nfs/dbraw/zinc/81/40/08/571814008.db2.gz BZZQDUJJXJCFBF-LLTACOQBSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000100772947 571816964 /nfs/dbraw/zinc/81/69/64/571816964.db2.gz ULQXKOIGVXLOOC-KOYAFONPSA-N 0 3 500.684 5.703 1 30 endogenous,in-man KKEFHN CN[C@@H]1C=Cc2c(c(O)cc3c2[C@H]2Oc4c(ccc5c4[C@@]4(CC[C@@H](C4)Cc4ccc(N)nc4C#CC3)Cc3cc(O)cc(OCO)c3-5)[C@@H]2COC(C)=O)OC1 ZINC000085568264 291956357 /nfs/dbraw/zinc/95/63/57/291956357.db2.gz MAYSSMDRNQVMKP-YHKKAUESSA-N 0 3 741.841 5.589 1 30 biogenic,in-vitro KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000003976619 561692053 /nfs/dbraw/zinc/69/20/53/561692053.db2.gz NNARXJVWUPPZIP-UUWRZZSWSA-N 0 3 634.799 5.853 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCCN(C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559848 561719709 /nfs/dbraw/zinc/71/97/09/561719709.db2.gz MXWHSGSOZDOVLL-OAHLLOKOSA-N 0 3 501.414 5.895 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OC[C@@H]4CCCCN4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559846 561719740 /nfs/dbraw/zinc/71/97/40/561719740.db2.gz QSBWHISTPSABIV-INIZCTEOSA-N 0 3 501.414 6.037 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C ZINC000013609450 561721862 /nfs/dbraw/zinc/72/18/62/561721862.db2.gz LCDBKVBITYDADF-DHZHZOJOSA-N 0 3 521.621 5.884 1 30 KKEFHN N#C[C@]1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801991 561730719 /nfs/dbraw/zinc/73/07/19/561730719.db2.gz NUJJYZALQUTYDX-MUUNZHRXSA-N 0 3 522.636 6.885 1 30 KKEFHN O[C@@]1(C2(CCC#CCN3CCCCC3)SCCCS2)c2ccccc2Sc2ccc(Cl)cc21 ZINC000013821779 561732773 /nfs/dbraw/zinc/73/27/73/561732773.db2.gz VTRKHXLFFNTMQV-MHZLTWQESA-N 0 3 516.197 6.876 1 30 KKEFHN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCN(CC)CC ZINC000017596175 561756964 /nfs/dbraw/zinc/75/69/64/561756964.db2.gz DGHXUMSQNLXSSR-MGBGTMOVSA-N 0 3 560.691 5.815 3 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258670 561775314 /nfs/dbraw/zinc/77/53/14/561775314.db2.gz AZJXZOMJEDHZHJ-ZYLDTYPQSA-N 0 3 699.507 6.127 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275319 561778030 /nfs/dbraw/zinc/77/80/30/561778030.db2.gz HVCQOFNIKZRLKI-HKBQPEDESA-N 0 3 547.721 6.246 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393724 561786432 /nfs/dbraw/zinc/78/64/32/561786432.db2.gz BGMAFASBOCNMKL-GEHQHLTISA-N 0 3 600.431 6.971 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394498 561786580 /nfs/dbraw/zinc/78/65/80/561786580.db2.gz BZWOCMMJHXYQGW-STDMRBIISA-N 0 3 662.502 8.546 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394888 561786713 /nfs/dbraw/zinc/78/67/13/561786713.db2.gz FRVGAQVTZNXIME-VEBIXGAZSA-N 0 3 659.442 6.530 1 30 KKEFHN C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026501828 561795710 /nfs/dbraw/zinc/79/57/10/561795710.db2.gz SNHKGAGBSVQBFE-LJAQVGFWSA-N 0 3 619.788 5.251 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C#N)c2ccccc12 ZINC000026665988 561811304 /nfs/dbraw/zinc/81/13/04/561811304.db2.gz ZLSSXJHMWSZUNA-FVAKWTEMSA-N 0 3 632.657 7.881 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@](C)(c2ccccc2)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835413 561824097 /nfs/dbraw/zinc/82/40/97/561824097.db2.gz MJDPZVNLAHDUND-WEZIJMHWSA-N 0 3 588.774 5.354 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840559 561825690 /nfs/dbraw/zinc/82/56/90/561825690.db2.gz NFDWHZURYHOESQ-BVGRYSDNSA-N 0 3 668.238 6.747 1 30 KKEFHN O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCCN1CCCCC1)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091598 561837332 /nfs/dbraw/zinc/83/73/32/561837332.db2.gz QJPGIDVTIDRRCB-LNQVIWEKSA-N 0 3 532.899 6.594 1 30 KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CCC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110005 561841394 /nfs/dbraw/zinc/84/13/94/561841394.db2.gz WRGOVJUBIUQBCN-GDLZYMKVSA-N 0 3 569.702 7.021 1 30 KKEFHN CCN(CC)CC(=O)Nc1nc2c(s1)c1nc(NC(=O)CN(CC)CC)sc1c(OC)c2Cl ZINC000027186403 561842716 /nfs/dbraw/zinc/84/27/16/561842716.db2.gz PKVNBZMTGQBLLC-UHFFFAOYSA-N 0 3 513.089 5.428 1 30 KKEFHN CNCc1n[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 561858962 /nfs/dbraw/zinc/85/89/62/561858962.db2.gz GSEXKIPDORFXEH-ILFDSTAHSA-N 0 3 561.502 5.378 1 30 KKEFHN CN(C/C(=N\OCc1c[nH]cn1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888737 561889737 /nfs/dbraw/zinc/88/97/37/561889737.db2.gz IKHGNAJUVAULNG-BTYQQBFDSA-N 0 3 708.518 7.319 1 30 KKEFHN CN(C/C(=N\OCC(C)(C)O)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897211 561890377 /nfs/dbraw/zinc/89/03/77/561890377.db2.gz NVTYJPSTYQULRG-RUEZRPTRSA-N 0 3 700.535 7.167 1 30 KKEFHN CN(C/C(=N\OCCC[S@](C)=O)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903907 561891335 /nfs/dbraw/zinc/89/13/35/561891335.db2.gz VWROPOCOVOHGMQ-CYVOCSDXSA-N 0 3 732.602 7.164 1 30 KKEFHN N#Cc1ccc(-c2cc(C3CCN(C[C@H]4C[N@@H+]([C@@H](C(=O)[O-])C5CCCCC5)C[C@@H]4c4ccccc4)CC3)[nH]n2)cc1 ZINC000028010432 561896262 /nfs/dbraw/zinc/89/62/62/561896262.db2.gz YLNKIGCUCCEUNE-AARCXHMLSA-N 0 3 551.735 5.877 1 30 KKEFHN N#Cc1ccc(-c2cc(C3CCN(C[C@H]4C[N@H+]([C@@H](C(=O)[O-])C5CCCCC5)C[C@@H]4c4ccccc4)CC3)[nH]n2)cc1 ZINC000028010432 561896263 /nfs/dbraw/zinc/89/62/63/561896263.db2.gz YLNKIGCUCCEUNE-AARCXHMLSA-N 0 3 551.735 5.877 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncc(-c5ccccc5)s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028112359 561903270 /nfs/dbraw/zinc/90/32/70/561903270.db2.gz BXBBCTASDUZGMZ-JXMROGBWSA-N 0 3 627.195 7.843 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028112365 561903281 /nfs/dbraw/zinc/90/32/81/561903281.db2.gz YAWRCBHLRDCILP-DHZHZOJOSA-N 0 3 641.222 8.233 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028113791 561903461 /nfs/dbraw/zinc/90/34/61/561903461.db2.gz SEBXYMBDVHCYBM-JXMROGBWSA-N 0 3 607.114 7.086 1 30 KKEFHN COCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028116740 561903761 /nfs/dbraw/zinc/90/37/61/561903761.db2.gz RKYOBOGLUSDEKD-UHFFFAOYSA-N 0 3 537.491 6.334 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028117424 561903936 /nfs/dbraw/zinc/90/39/36/561903936.db2.gz JSFBWAVHVHBINF-BKUMGXLKSA-N 0 3 582.104 7.025 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028118904 561904246 /nfs/dbraw/zinc/90/42/46/561904246.db2.gz BJAGGLCSYNEXDA-DHZHZOJOSA-N 0 3 546.675 5.868 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028119804 561904401 /nfs/dbraw/zinc/90/44/01/561904401.db2.gz TZPIFYXBGQBABB-AATRIKPKSA-N 0 3 590.511 7.191 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028125472 561904910 /nfs/dbraw/zinc/90/49/10/561904910.db2.gz XOYJBTWSRNRWGI-DHZHZOJOSA-N 0 3 556.066 6.537 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028125478 561904941 /nfs/dbraw/zinc/90/49/41/561904941.db2.gz MSNUOLHOXQPCSP-RMKNXTFCSA-N 0 3 608.501 7.330 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCO ZINC000028126869 561905068 /nfs/dbraw/zinc/90/50/68/561905068.db2.gz XQMZYPWMBLSXOO-JXMROGBWSA-N 0 3 586.092 5.900 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccccc1 ZINC000028254766 561911312 /nfs/dbraw/zinc/91/13/12/561911312.db2.gz YSFINLYTSOFMBD-UHFFFAOYSA-N 0 3 631.625 7.737 1 30 KKEFHN COc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)cc1CN1CCCC1 ZINC000028254979 561911351 /nfs/dbraw/zinc/91/13/51/561911351.db2.gz SNULZHHHBHACGN-UHFFFAOYSA-N 0 3 519.959 5.555 1 30 KKEFHN CCNCc1cc(Nc2cc(-c3ccccc3)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OC ZINC000028255019 561911358 /nfs/dbraw/zinc/91/13/58/561911358.db2.gz WSNNGRAMGBKIJU-UHFFFAOYSA-N 0 3 536.467 6.370 1 30 KKEFHN N[C@@H](Cn1c(=O)c(-c2ccccc2C(F)(F)F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028474073 561927485 /nfs/dbraw/zinc/92/74/85/561927485.db2.gz CVZGGNQLNCMYMC-QHCPKHFHSA-N 0 3 551.462 5.602 1 30 KKEFHN COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(N(C)CCC#N)c5)cc4)CC3)C2=O)c1 ZINC000028704538 561948650 /nfs/dbraw/zinc/94/86/50/561948650.db2.gz RTZVESTWCBELHS-UHFFFAOYSA-N 0 3 631.752 6.855 1 30 KKEFHN CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1 ZINC000029039588 561990136 /nfs/dbraw/zinc/99/01/36/561990136.db2.gz WWXGDXAFNGFFSZ-MFMCTBQISA-N 0 3 580.647 5.732 1 30 KKEFHN CN(CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000029328732 562013656 /nfs/dbraw/zinc/01/36/56/562013656.db2.gz NDGBGLDFBGLFHX-UHFFFAOYSA-N 0 3 545.839 7.302 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029253838 562011448 /nfs/dbraw/zinc/01/14/48/562011448.db2.gz YUNKJWXZMRWJLD-PZSKTJNDSA-N 0 3 637.861 7.741 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029253838 562011449 /nfs/dbraw/zinc/01/14/49/562011449.db2.gz YUNKJWXZMRWJLD-PZSKTJNDSA-N 0 3 637.861 7.741 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029315474 562012358 /nfs/dbraw/zinc/01/23/58/562012358.db2.gz AGUNBRWLTGHKPD-CBWHDZIZSA-N 0 3 666.903 7.241 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029315474 562012359 /nfs/dbraw/zinc/01/23/59/562012359.db2.gz AGUNBRWLTGHKPD-CBWHDZIZSA-N 0 3 666.903 7.241 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)Nc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029318576 562012703 /nfs/dbraw/zinc/01/27/03/562012703.db2.gz ZQILANZIUIHIGV-LGBFVOLTSA-N 0 3 728.974 9.181 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)Nc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029318576 562012705 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N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(OCOc4ccccc4)c(OCOc4ccccc4)c2)CC3)c1 ZINC000072132887 562726989 /nfs/dbraw/zinc/72/69/89/562726989.db2.gz XFAABCIEOFWLDB-PQAOBFSESA-N 0 3 688.825 6.800 1 30 KKEFHN Cc1ccccc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1 ZINC000073219322 562736187 /nfs/dbraw/zinc/73/61/87/562736187.db2.gz MNXGGPGZBSMPFE-UHFFFAOYSA-N 0 3 552.678 7.050 1 30 KKEFHN COc1ccccc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1 ZINC000073220590 562736277 /nfs/dbraw/zinc/73/62/77/562736277.db2.gz DRABYIDPCBRDCS-UHFFFAOYSA-N 0 3 569.665 6.145 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccncc4)cc3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073239754 562736824 /nfs/dbraw/zinc/73/68/24/562736824.db2.gz VYMLKBPAPJLSOY-UHFFFAOYSA-N 0 3 539.639 6.137 1 30 KKEFHN COc1cncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)c1 ZINC000073240615 562736905 /nfs/dbraw/zinc/73/69/05/562736905.db2.gz ZLXTUHCNUSBTSP-UHFFFAOYSA-N 0 3 569.665 6.145 1 30 KKEFHN COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C=C(N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC ZINC000073257738 562737032 /nfs/dbraw/zinc/73/70/32/562737032.db2.gz IGMOYTAAOAZHOA-UATAJNHUSA-N 0 3 517.710 6.827 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000078313232 562738820 /nfs/dbraw/zinc/73/88/20/562738820.db2.gz KBSWOGHNRPKEDN-PMERELPUSA-N 0 3 575.775 5.770 1 30 KKEFHN COc1ccc(N(Cc2cccc(C#N)c2)C2CCN([C@H](C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1 ZINC000082157465 562740922 /nfs/dbraw/zinc/74/09/22/562740922.db2.gz GCAGZWHOGGISNK-OAQYLSRUSA-N 0 3 566.533 5.948 1 30 KKEFHN CCCCCCC[C@H](OC(N)=O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084669465 562747995 /nfs/dbraw/zinc/74/79/95/562747995.db2.gz BISRNJBNIIHHOX-XIFFEERXSA-N 0 3 625.637 9.012 1 30 KKEFHN CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084757423 562752427 /nfs/dbraw/zinc/75/24/27/562752427.db2.gz ILAUWTIQQVQLQX-ONHWOPKRSA-N 0 3 611.654 9.077 1 30 KKEFHN CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CCN(C)CC3)n2)C[C@H]1C ZINC000084757443 562752456 /nfs/dbraw/zinc/75/24/56/562752456.db2.gz WWQIVCKRTZFZMP-DWXRJYCRSA-N 0 3 707.642 7.888 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539583 562755179 /nfs/dbraw/zinc/75/51/79/562755179.db2.gz RBAMYRNPYOAKGB-TUIWWECKSA-N 0 3 755.571 5.845 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539635 562755199 /nfs/dbraw/zinc/75/51/99/562755199.db2.gz RBAMYRNPYOAKGB-KPIZXFMESA-N 0 3 755.571 5.845 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539634 562755208 /nfs/dbraw/zinc/75/52/08/562755208.db2.gz RBAMYRNPYOAKGB-SFRMCTCUSA-N 0 3 755.571 5.845 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095542923 562756959 /nfs/dbraw/zinc/75/69/59/562756959.db2.gz MWQLXEGHOOUBPU-PGUFJCEWSA-N 0 3 779.001 7.802 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544835 562757896 /nfs/dbraw/zinc/75/78/96/562757896.db2.gz TXEPPGZBOFIRIR-DHUJRADRSA-N 0 3 785.049 8.183 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544911 562758009 /nfs/dbraw/zinc/75/80/09/562758009.db2.gz KKBQYISZBOGNCU-PGUFJCEWSA-N 0 3 796.991 7.941 1 30 KKEFHN CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc([O-])c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095558715 562762507 /nfs/dbraw/zinc/76/25/07/562762507.db2.gz IRZDKWZNBRRNJS-UHFFFAOYSA-O 0 3 552.776 7.940 1 30 KKEFHN CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc([O-])c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095560799 562763168 /nfs/dbraw/zinc/76/31/68/562763168.db2.gz HKFXKLPMXGPCJM-UHFFFAOYSA-O 0 3 594.857 9.110 1 30 KKEFHN CC(C)(C)ONC(=O)CCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000095561754 562763491 /nfs/dbraw/zinc/76/34/91/562763491.db2.gz WYGUAPAVAGHGPG-PGUFJCEWSA-N 0 3 631.821 7.923 1 30 KKEFHN COc1cc(/C=C2\CC/C(=C\c3ccc(OCCN4CCCCC4)c(OC)c3)C2=O)ccc1OCCN1CCCCC1 ZINC000095596821 562777061 /nfs/dbraw/zinc/77/70/61/562777061.db2.gz ZHUQDMBOWRHWGZ-HCTXVGCHSA-N 0 3 574.762 6.263 1 30 KKEFHN N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/[O-] ZINC000095612205 562785320 /nfs/dbraw/zinc/78/53/20/562785320.db2.gz YIDMPNWQSCDBNR-GGBWWIIPSA-N 0 3 735.553 7.824 1 30 KKEFHN CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612491 562785558 /nfs/dbraw/zinc/78/55/58/562785558.db2.gz FJYRRWFGALLYHX-DBNCYFHOSA-N 0 3 824.963 5.277 1 30 KKEFHN N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1 ZINC000096270550 562793223 /nfs/dbraw/zinc/79/32/23/562793223.db2.gz VLXNAWWKDVUEPE-UHFFFAOYSA-N 0 3 569.640 6.180 1 30 KKEFHN N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cccc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1 ZINC000096270551 562793243 /nfs/dbraw/zinc/79/32/43/562793243.db2.gz CJKPHLQODPUGAH-UHFFFAOYSA-N 0 3 568.652 6.785 1 30 KKEFHN C=CCc1cccc(C[C@H](NC(=O)c2cc(-c3ccccn3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096273408 562794473 /nfs/dbraw/zinc/79/44/73/562794473.db2.gz IFYMCHZGKHNAPX-AGSXMJPOSA-N 0 3 658.843 6.125 1 30 KKEFHN C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21 ZINC000096273411 562794489 /nfs/dbraw/zinc/79/44/89/562794489.db2.gz GFLGTJARAXRARU-OIFRRMEBSA-N 0 3 516.726 5.758 1 30 KKEFHN Cc1cc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CC[NH+](C)C)CSc1ccccc1 ZINC000096302137 562796293 /nfs/dbraw/zinc/79/62/93/562796293.db2.gz NTAMUMHGDBRIOA-DIPNUNPCSA-N 0 3 782.476 8.856 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C#N ZINC000096302139 562796319 /nfs/dbraw/zinc/79/63/19/562796319.db2.gz DKVXIGRNBOYGHE-DIPNUNPCSA-N 0 3 793.459 8.419 1 30 KKEFHN C=c1c(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)[nH]c(C)c1C(=O)CCCCC(=O)Oc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1 ZINC000096910853 562800106 /nfs/dbraw/zinc/80/01/06/562800106.db2.gz CFELKSJDUTXJCD-RUPSDETQSA-N 0 3 764.967 10.195 1 30 KKEFHN COc1ccc2c(c1)[nH]c1c2cc(/C=N/CCCNc2c3ccccc3[nH+]c3c2CCCC3)c([O-])c1CC=C(C)C ZINC000103238995 562819280 /nfs/dbraw/zinc/81/92/80/562819280.db2.gz CTJAAWWQYIKUKG-QLQYKETESA-N 0 3 546.715 7.892 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)N[O-])[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280101 562823435 /nfs/dbraw/zinc/82/34/35/562823435.db2.gz QKVMDNANTZQTDO-YQVWZVKMSA-N 0 3 500.721 5.213 1 30 KKEFHN CCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103293910 562824372 /nfs/dbraw/zinc/82/43/72/562824372.db2.gz ZJJAAVQLTPMBHT-OBWVVCRQSA-N 0 3 520.711 5.223 1 30 KKEFHN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)C3CCN(C)CC3)nc21 ZINC000147165072 562839193 /nfs/dbraw/zinc/83/91/93/562839193.db2.gz GVTTYJUVIVSUQD-UHFFFAOYSA-N 0 3 549.683 5.056 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Br)cc2C#N)n1 ZINC000148452821 562841389 /nfs/dbraw/zinc/84/13/89/562841389.db2.gz KYWSABUITWRKCE-UHFFFAOYSA-N 0 3 605.415 5.498 1 30 KKEFHN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000169307386 562853801 /nfs/dbraw/zinc/85/38/01/562853801.db2.gz BNACBDPUWLMOSD-PENOHNEESA-N 0 3 603.788 6.300 1 30 KKEFHN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCCC[C@@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000169360326 562864129 /nfs/dbraw/zinc/86/41/29/562864129.db2.gz FFKSKSAQGOOCPQ-DFABAFTESA-N 0 3 710.937 8.960 1 30 KKEFHN COc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000225857006 562880808 /nfs/dbraw/zinc/88/08/08/562880808.db2.gz ZIAHUDJHXDVKDL-UHFFFAOYSA-N 0 3 500.550 5.234 1 30 in-vitro KKEFHN CCCCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc([O-])cc2)cc1 ZINC000473126427 562899759 /nfs/dbraw/zinc/89/97/59/562899759.db2.gz TUTUCHKAYMFGOL-DTTHWBISSA-N 0 3 555.847 10.431 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473249913 562905139 /nfs/dbraw/zinc/90/51/39/562905139.db2.gz YZNLRUIIKCLAJC-OJZPPULMSA-N 0 3 722.920 10.566 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(C=C2Cc3ccc(OCCCCCN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3C2=O)cc1 ZINC000473249679 562905153 /nfs/dbraw/zinc/90/51/53/562905153.db2.gz YAXDIFQKOLGQGI-MDAYZVFASA-N 0 3 654.855 8.083 1 30 KKEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](NCc1ccc(F)cc1)C1=CCOC1=O ZINC000653755627 562910913 /nfs/dbraw/zinc/91/09/13/562910913.db2.gz KLUDQICNAAFWEE-HIEKICFDSA-N 0 3 541.660 5.041 1 30 KKEFHN CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(OCC[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631880 565165358 /nfs/dbraw/zinc/16/53/58/565165358.db2.gz CHTQVBWRYFSCTA-ZJNKKXPKSA-N 0 3 650.884 7.539 1 30 biogenic,in-vitro KKEFHN CC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000100772945 571817265 /nfs/dbraw/zinc/81/72/65/571817265.db2.gz ULQXKOIGVXLOOC-UONXBKCISA-N 0 3 500.684 5.703 1 30 endogenous,in-man KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495396 571861470 /nfs/dbraw/zinc/86/14/70/571861470.db2.gz BZZQDUJJXJCFBF-YDHSZGMGSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN CCN(CC)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000001913795 561680224 /nfs/dbraw/zinc/68/02/24/561680224.db2.gz KVSOOFXOEDQCJD-AREMUKBSSA-N 0 3 504.186 6.732 1 30 KKEFHN N#C[C@]1(CCCN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000003981161 561692550 /nfs/dbraw/zinc/69/25/50/561692550.db2.gz XJLAHAKPPWTBRW-MUUNZHRXSA-N 0 3 533.535 6.628 1 30 KKEFHN N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CCN(Cc3ccoc3)CC2)c1 ZINC000003987159 561692881 /nfs/dbraw/zinc/69/28/81/561692881.db2.gz XOTSHFHJEWOEMY-UUWRZZSWSA-N 0 3 599.562 7.575 1 30 KKEFHN CN(CC#CCCC1([C@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821739 561732784 /nfs/dbraw/zinc/73/27/84/561732784.db2.gz IWRCLIMALJIXBT-HKBQPEDESA-N 0 3 507.809 6.979 1 30 KKEFHN CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)[N-]c4ccc(CC[NH2+]C[C@H](O)c5cccnc5)cc4)ccc32)n1 ZINC000014114495 561736742 /nfs/dbraw/zinc/73/67/42/561736742.db2.gz IPHNEZRFSKFAMO-XIFFEERXSA-N 0 3 633.884 6.802 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000014286580 561739257 /nfs/dbraw/zinc/73/92/57/561739257.db2.gz HLOQUFKUYZBZLI-XIFFEERXSA-N 0 3 560.760 7.159 1 30 investigational KKEFHN CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)NC(C)(C)C)nc3n2)CC1 ZINC000023357800 561761766 /nfs/dbraw/zinc/76/17/66/561761766.db2.gz CTVVRRLXHQIPMG-UHFFFAOYSA-N 0 3 561.587 5.353 1 30 KKEFHN COc1cc(Nc2c3sc(-c4ccc(CCN5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357843 561761789 /nfs/dbraw/zinc/76/17/89/561761789.db2.gz REVUKULBOQJYPK-UHFFFAOYSA-N 0 3 552.531 6.684 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(CC(=O)N2CC[C@@H](N(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388057 561784949 /nfs/dbraw/zinc/78/49/49/561784949.db2.gz ZCXLYGVZLHNYBD-AGPGCDGQSA-N 0 3 740.617 6.504 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)(C)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026393020 561786163 /nfs/dbraw/zinc/78/61/63/561786163.db2.gz IWAUTRZUTAWFDX-BERJDBMDSA-N 0 3 728.549 6.405 1 30 KKEFHN CO/N=C(\CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1)[C@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026396826 561787319 /nfs/dbraw/zinc/78/73/19/561787319.db2.gz HSRXPFPQSJNQHE-FFYHKUAESA-N 0 3 703.498 8.061 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@](C)(c2ccccc2)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835409 561824105 /nfs/dbraw/zinc/82/41/05/561824105.db2.gz MJDPZVNLAHDUND-VTIYRKAUSA-N 0 3 588.774 5.354 1 30 KKEFHN CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026939254 561827938 /nfs/dbraw/zinc/82/79/38/561827938.db2.gz CAKHSCOAOFPVHD-VHFSBPNMSA-N 0 3 502.582 5.773 1 30 KKEFHN CN(C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[n-]c2C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1Cc1ccccc1 ZINC000027083086 561835615 /nfs/dbraw/zinc/83/56/15/561835615.db2.gz VMTNTZGBFLCYSL-IPJFFORSSA-N 0 3 566.960 7.428 1 30 KKEFHN CN1CCN(CCC/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)CC1 ZINC000027085587 561836186 /nfs/dbraw/zinc/83/61/86/561836186.db2.gz VTIRVLPRRQASCS-NTMICLKYSA-N 0 3 547.914 5.356 1 30 KKEFHN CCCN(CCC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CCC)CCC)sc3cc2s1 ZINC000027110154 561841338 /nfs/dbraw/zinc/84/13/38/561841338.db2.gz WURMEJRCIJKPCU-UHFFFAOYSA-N 0 3 504.726 6.326 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(C(N)=O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027313062 561851097 /nfs/dbraw/zinc/85/10/97/561851097.db2.gz LVIBJQNHJXJMOW-SAZILOTDSA-N 0 3 705.708 6.989 1 30 KKEFHN CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3[O-])CC2)CC1 ZINC000027518856 561862640 /nfs/dbraw/zinc/86/26/40/561862640.db2.gz JLFLNZCJUVHUGI-GNVQSUKOSA-N 0 3 528.491 5.221 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555885 561869597 /nfs/dbraw/zinc/86/95/97/561869597.db2.gz QBBGNPIZYIFEFU-NHSOAGNASA-N 0 3 668.506 7.811 1 30 KKEFHN CN(C/C(=N\OCCO)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900157 561890890 /nfs/dbraw/zinc/89/08/90/561890890.db2.gz IHIXHRXOBUMHTB-GNBZPKGJSA-N 0 3 672.481 6.388 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(Cc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028124467 561904756 /nfs/dbraw/zinc/90/47/56/561904756.db2.gz CJOFPUIXYQYKPH-JXMROGBWSA-N 0 3 609.155 7.283 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C[C@@H](C)O)C[C@H](C)O ZINC000028126648 561904985 /nfs/dbraw/zinc/90/49/85/561904985.db2.gz BCVLPPYKGAHAMX-RRSRKQOQSA-N 0 3 644.172 6.039 1 30 KKEFHN CCOc1ccc(Nc2nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)nc3c2CCCC3)cc1CN(CC)CC ZINC000028259177 561912050 /nfs/dbraw/zinc/91/20/50/561912050.db2.gz LBXFCGCGMLGXMN-UHFFFAOYSA-N 0 3 556.542 6.705 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)ccc1OC ZINC000028262329 561912345 /nfs/dbraw/zinc/91/23/45/561912345.db2.gz OFKSEIXMCHBYHQ-UHFFFAOYSA-N 0 3 579.627 6.940 1 30 KKEFHN NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028394284 561922820 /nfs/dbraw/zinc/92/28/20/561922820.db2.gz WLCVFIFUKJWBRL-UHFFFAOYSA-N 0 3 571.121 5.712 1 30 KKEFHN C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CC[C@H](O)C1 ZINC000028529944 561934476 /nfs/dbraw/zinc/93/44/76/561934476.db2.gz MIZWJDQIHFJVAY-MMTVBGGISA-N 0 3 565.501 5.517 1 30 KKEFHN CN1CCN(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 561940403 /nfs/dbraw/zinc/94/04/03/561940403.db2.gz RNOFCYDKMWTQIE-ONDZYYNLSA-N 0 3 557.636 5.698 1 30 KKEFHN O=C(c1ccc(OCCN2CCCCC2)cc1)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000028643354 561944072 /nfs/dbraw/zinc/94/40/72/561944072.db2.gz LUAVVQHIDQPPHK-KUKFKUQFSA-N 0 3 575.536 7.050 1 30 KKEFHN C[C@H]1CC[C@@H](CO)N1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650031 561945849 /nfs/dbraw/zinc/94/58/49/561945849.db2.gz WINUHWGZINJIJQ-IQCXILKMSA-N 0 3 542.511 5.450 1 30 KKEFHN Nc1nc([C@@H](CCN2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702676 561947219 /nfs/dbraw/zinc/94/72/19/561947219.db2.gz SBRIDGLDKPYFJY-JOCHJYFZSA-N 0 3 588.593 6.572 1 30 KKEFHN COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cncc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704504 561948703 /nfs/dbraw/zinc/94/87/03/561948703.db2.gz CUENABWMXANJQD-UHFFFAOYSA-N 0 3 575.644 5.772 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc3ccccc3s2)c1 ZINC000028764474 561959178 /nfs/dbraw/zinc/95/91/78/561959178.db2.gz VZNDXNZUSHSFFI-YRNVUSSQSA-N 0 3 524.752 6.028 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029243547 562010334 /nfs/dbraw/zinc/01/03/34/562010334.db2.gz FSSQBHZRZQBXOF-QDKVJKRUSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029243547 562010335 /nfs/dbraw/zinc/01/03/35/562010335.db2.gz FSSQBHZRZQBXOF-QDKVJKRUSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243559 562010417 /nfs/dbraw/zinc/01/04/17/562010417.db2.gz FSSQBHZRZQBXOF-GDIQUDRFSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243559 562010418 /nfs/dbraw/zinc/01/04/18/562010418.db2.gz FSSQBHZRZQBXOF-GDIQUDRFSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029245269 562010597 /nfs/dbraw/zinc/01/05/97/562010597.db2.gz WLIXAOOKUXRJKK-SSLVQWGKSA-N 0 3 667.887 7.715 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029245269 562010598 /nfs/dbraw/zinc/01/05/98/562010598.db2.gz WLIXAOOKUXRJKK-SSLVQWGKSA-N 0 3 667.887 7.715 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029254193 562011514 /nfs/dbraw/zinc/01/15/14/562011514.db2.gz XFIFPGHLVSWUEW-RZHXDLKMSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029254193 562011516 /nfs/dbraw/zinc/01/15/16/562011516.db2.gz XFIFPGHLVSWUEW-RZHXDLKMSA-N 0 3 680.930 7.679 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029306280 562011630 /nfs/dbraw/zinc/01/16/30/562011630.db2.gz QWCQAPGYSYHHQM-RIIYRMSBSA-N 0 3 692.941 7.797 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C 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C#CCOCCCCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000473170029 562903181 /nfs/dbraw/zinc/90/31/81/562903181.db2.gz PKUHMWWBDBCXEG-UHFFFAOYSA-N 0 3 534.664 5.334 1 30 KKEFHN C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CCN(C)C)c1ccccc1 ZINC000653714238 562908423 /nfs/dbraw/zinc/90/84/23/562908423.db2.gz DZMUNSHMBCIBDH-PSXMRANNSA-N 0 3 559.710 6.884 1 30 KKEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H](NCc1cccc(Cl)c1)C1=CCOC1=O ZINC000653755699 562910930 /nfs/dbraw/zinc/91/09/30/562910930.db2.gz UJFHXFTZNSDRCQ-OZBBJWENSA-N 0 3 558.115 5.555 1 30 KKEFHN N#CC1(c2ccccc2)CCN(CCCCc2cn(-c3ccc(I)cc3)c3ccccc23)CC1 ZINC000653790975 562912633 /nfs/dbraw/zinc/91/26/33/562912633.db2.gz SVNFPSOBMJPQLT-UHFFFAOYSA-N 0 3 559.495 7.115 1 30 KKEFHN CN(C)CC=CC(=O)Nc1cccc(Nc2nc(N=NCc3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1 ZINC000653792981 562912769 /nfs/dbraw/zinc/91/27/69/562912769.db2.gz JMURYEMKBCTGOW-RFIBRHTFSA-N 0 3 579.108 6.379 1 30 KKEFHN CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000100772943 571817143 /nfs/dbraw/zinc/81/71/43/571817143.db2.gz ULQXKOIGVXLOOC-NNRFCHGOSA-N 0 3 500.684 5.703 1 30 endogenous,in-man KKEFHN CN1c2ccccc2[C@@](C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C1=O ZINC000013802017 561730687 /nfs/dbraw/zinc/73/06/87/561730687.db2.gz CBUFKJIVRCPPNA-GDLZYMKVSA-N 0 3 500.042 5.503 1 30 KKEFHN COc1cc(C(C)=O)ccc1OCCCN1CC[C@@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825007 561732901 /nfs/dbraw/zinc/73/29/01/561732901.db2.gz SFFVDAYHOJUHQB-QHCPKHFHSA-N 0 3 518.604 6.167 1 30 KKEFHN C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1 ZINC000013974345 561735902 /nfs/dbraw/zinc/73/59/02/561735902.db2.gz KOQVBYSCBCRVQJ-SVUXJTORSA-N 0 3 507.609 6.063 1 30 in-vitro KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000014191328 561737401 /nfs/dbraw/zinc/73/74/01/561737401.db2.gz KTSFPXCHLDGJCF-DEOSSOPVSA-N 0 3 515.702 5.849 1 30 KKEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC(C)C)CC2)CC1 ZINC000026294322 561781128 /nfs/dbraw/zinc/78/11/28/561781128.db2.gz DWUMIEZPQFLMBC-UHFFFAOYSA-N 0 3 540.726 5.510 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259576 561775268 /nfs/dbraw/zinc/77/52/68/561775268.db2.gz KSKVAYCSTHFCER-ZPIAHSBESA-N 0 3 727.561 6.730 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258648 561775342 /nfs/dbraw/zinc/77/53/42/561775342.db2.gz AZJXZOMJEDHZHJ-DSJQLUEQSA-N 0 3 699.507 6.127 1 30 KKEFHN COc1cc2c(cc1O)CN(CCCCC[C@@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265242 561776157 /nfs/dbraw/zinc/77/61/57/561776157.db2.gz OWGYKOSLGHUKQB-HKBQPEDESA-N 0 3 538.754 6.821 1 30 KKEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CCC)CC2)CC1 ZINC000026377016 561782349 /nfs/dbraw/zinc/78/23/49/561782349.db2.gz LNNRXCJKYSSUPF-UHFFFAOYSA-N 0 3 510.700 5.044 1 30 KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000026501952 561795663 /nfs/dbraw/zinc/79/56/63/561795663.db2.gz IGLPWWWATHZEEH-MUUNZHRXSA-N 0 3 655.217 6.332 1 30 KKEFHN C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503346 561795992 /nfs/dbraw/zinc/79/59/92/561795992.db2.gz CPNHQPNGFYHKNL-LJAQVGFWSA-N 0 3 604.773 5.111 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@](C)(c2ccccc2)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000026835411 561824043 /nfs/dbraw/zinc/82/40/43/561824043.db2.gz MJDPZVNLAHDUND-ZQWAWDFXSA-N 0 3 588.774 5.354 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(C(F)(F)F)cc3c(=O)c21 ZINC000027084385 561835953 /nfs/dbraw/zinc/83/59/53/561835953.db2.gz QDMKCZOVVZGRQR-PDKISITISA-N 0 3 509.494 6.037 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(I)cc3c(=O)c21 ZINC000027085828 561836319 /nfs/dbraw/zinc/83/63/19/561836319.db2.gz JFYWHSVNYXNTRE-OIRWQNPYSA-N 0 3 567.393 5.622 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027318775 561852175 /nfs/dbraw/zinc/85/21/75/561852175.db2.gz XAMIAUFGVKHFQZ-WWUDGXSDSA-N 0 3 648.656 7.587 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027322749 561852985 /nfs/dbraw/zinc/85/29/85/561852985.db2.gz SNSNHGOUWRDCTI-DZDMYEBHSA-N 0 3 678.682 7.595 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(N2CCCC2=S)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552386 561868338 /nfs/dbraw/zinc/86/83/38/561868338.db2.gz SYJCRSZNLUABHV-RIGYWIICSA-N 0 3 684.574 8.612 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555891 561869665 /nfs/dbraw/zinc/86/96/65/561869665.db2.gz HHESVMJOGBBVKM-SHEWDAGVSA-N 0 3 704.539 8.618 1 30 KKEFHN CN(C/C(=N\OCCCn1cccn1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900651 561890869 /nfs/dbraw/zinc/89/08/69/561890869.db2.gz IVKBBTLEZLRUHI-KADXFBGESA-N 0 3 736.572 7.682 1 30 KKEFHN CNC(=O)NCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027901685 561891097 /nfs/dbraw/zinc/89/10/97/561891097.db2.gz WEDUTVAKPIVEEC-PCDCYMDCSA-N 0 3 742.576 6.715 1 30 KKEFHN CN(C/C(=N\OCC#N)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027982454 561891823 /nfs/dbraw/zinc/89/18/23/561891823.db2.gz XRDBPVZKKASWBW-ABASDMJMSA-N 0 3 667.465 6.919 1 30 KKEFHN CN1CCC(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117493 561903918 /nfs/dbraw/zinc/90/39/18/561903918.db2.gz ZKOBLZJJRRPTOY-UHFFFAOYSA-N 0 3 514.478 5.474 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 ZINC000028119407 561904257 /nfs/dbraw/zinc/90/42/57/561904257.db2.gz CFFCHXQRKUPYPT-FMIVXFBMSA-N 0 3 596.131 7.462 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028119799 561904405 /nfs/dbraw/zinc/90/44/05/561904405.db2.gz XGESIFJYTSFXBI-JXMROGBWSA-N 0 3 541.055 6.180 1 30 KKEFHN NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028456670 561923938 /nfs/dbraw/zinc/92/39/38/561923938.db2.gz GUUFVYCRQBZPLO-UHFFFAOYSA-N 0 3 585.148 6.102 1 30 KKEFHN O=C(c1ccc(OCCN2CCCCC2)cc1)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000028643360 561944129 /nfs/dbraw/zinc/94/41/29/561944129.db2.gz YUXGXJZFQKUJGO-KUKFKUQFSA-N 0 3 596.640 5.560 1 30 KKEFHN CC(=O)Nc1nc([C@@H](CCN2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 ZINC000028702715 561947176 /nfs/dbraw/zinc/94/71/76/561947176.db2.gz UVMPPZPPJNYDBK-XMMPIXPASA-N 0 3 630.630 6.948 1 30 KKEFHN COc1cccc(N2C(=O)N(CC3CCCCC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704556 561948667 /nfs/dbraw/zinc/94/86/67/561948667.db2.gz XRAIEMIUXLRUHU-UHFFFAOYSA-N 0 3 562.714 6.618 1 30 KKEFHN COc1cccc(N2C(=O)N(C3CC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704544 561948714 /nfs/dbraw/zinc/94/87/14/561948714.db2.gz CAZCJZCOLBDGIT-UHFFFAOYSA-N 0 3 506.606 5.200 1 30 KKEFHN CC(=O)Oc1cccc2c3ccnc([C@@H]4C=C5CC/C=C\CCCCN6CC[C@H]4[C@]4(C6)C(C(C)=O)=C6C(C(C)=O)=CCCCCN6[C@H]54)c3[nH]c21 ZINC000029042101 561991317 /nfs/dbraw/zinc/99/13/17/561991317.db2.gz LWSBSUFFRWKJLF-QKFGFGFYSA-N 0 3 672.870 7.720 1 30 KKEFHN CCOc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1cc(OC)c(Cl)cc1Cl ZINC000029124095 561997096 /nfs/dbraw/zinc/99/70/96/561997096.db2.gz SNJXHAGNHXWXDO-UHFFFAOYSA-N 0 3 544.483 5.580 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029254208 562011508 /nfs/dbraw/zinc/01/15/08/562011508.db2.gz XFIFPGHLVSWUEW-IGFOHUBHSA-N 0 3 680.930 7.679 1 30 KKEFHN 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CNC(=O)C[C@@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256481 561774819 /nfs/dbraw/zinc/77/48/19/561774819.db2.gz UITMLIVWRRGLLR-PCNONQNCSA-N 0 3 713.534 6.388 1 30 KKEFHN CNC(=O)C[C@@H]1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000026256489 561774823 /nfs/dbraw/zinc/77/48/23/561774823.db2.gz UITMLIVWRRGLLR-RSBIGXFUSA-N 0 3 713.534 6.388 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263615 561775930 /nfs/dbraw/zinc/77/59/30/561775930.db2.gz IZEJYKHRRCVIEM-LDLOPFEMSA-N 0 3 644.922 9.500 1 30 KKEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)CC1 ZINC000026292970 561780882 /nfs/dbraw/zinc/78/08/82/561780882.db2.gz IJTZAYDMPFOINP-UHFFFAOYSA-N 0 3 574.743 6.054 1 30 KKEFHN CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000026401750 561788473 /nfs/dbraw/zinc/78/84/73/561788473.db2.gz UNTOMAYRJHGHHU-WBAJSIRJSA-N 0 3 691.487 7.919 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(CC#N)cc2ccccc21 ZINC000026674107 561813331 /nfs/dbraw/zinc/81/33/31/561813331.db2.gz XGUAEFZWIFYFEW-FUGCVYLMSA-N 0 3 646.684 8.076 1 30 KKEFHN N#Cc1ccc(CN2CCN(Cc3cc(NC(=O)CN4CCCCC4)cc(Nc4ccnc5cc(Cl)ccc54)c3)CC2)cc1 ZINC000026716696 561814224 /nfs/dbraw/zinc/81/42/24/561814224.db2.gz YKIQLYGCNAAJMO-UHFFFAOYSA-N 0 3 608.190 6.246 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@](C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840863 561825703 /nfs/dbraw/zinc/82/57/03/561825703.db2.gz DAVRJXPJVSQXKU-RIEGYYRVSA-N 0 3 682.265 6.921 1 30 KKEFHN CCN(CCO)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096411 561837952 /nfs/dbraw/zinc/83/79/52/561837952.db2.gz JNVKEZOPFMTHSA-XKXFLAFKSA-N 0 3 536.887 5.422 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@H](C)N(C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317335 561851889 /nfs/dbraw/zinc/85/18/89/561851889.db2.gz UZWNDXWGPCUGGI-ROUUACIJSA-N 0 3 558.510 5.967 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027554127 561868975 /nfs/dbraw/zinc/86/89/75/561868975.db2.gz DOJFCZWBCZBTPF-SHEWDAGVSA-N 0 3 710.587 8.885 1 30 KKEFHN COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1 ZINC000027526622 561866381 /nfs/dbraw/zinc/86/63/81/561866381.db2.gz JCTVCYAMDFKFLR-SSEXGKCCSA-N 0 3 564.677 5.541 1 30 KKEFHN N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccccc3)[C@H]2CCc2ccccc2)c1 ZINC000027554216 561868944 /nfs/dbraw/zinc/86/89/44/561868944.db2.gz KOBYWWPDHHKFEI-ROJLCIKYSA-N 0 3 590.728 5.526 1 30 KKEFHN COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027890261 561889820 /nfs/dbraw/zinc/88/98/20/561889820.db2.gz HXMZUPPJLGAPIV-RXQZXAILSA-N 0 3 700.491 6.569 1 30 KKEFHN CN(C/C(=N\OCC(C)(C)O)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897205 561890381 /nfs/dbraw/zinc/89/03/81/561890381.db2.gz NVTYJPSTYQULRG-BMBJNURPSA-N 0 3 700.535 7.167 1 30 KKEFHN CN(C/C(=N\OCCCn1cncn1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897802 561890541 /nfs/dbraw/zinc/89/05/41/561890541.db2.gz DHWCQNWUMKKLBS-PRESXLHZSA-N 0 3 737.560 7.077 1 30 KKEFHN CN(C/C(=N\OCCC[S@@](C)=O)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903886 561891322 /nfs/dbraw/zinc/89/13/22/561891322.db2.gz VWROPOCOVOHGMQ-XWRQYNDVSA-N 0 3 732.602 7.164 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028111903 561903184 /nfs/dbraw/zinc/90/31/84/561903184.db2.gz BMTLFVUIPBHECG-FMIVXFBMSA-N 0 3 569.109 6.595 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028120415 561904313 /nfs/dbraw/zinc/90/43/13/561904313.db2.gz NYRHVFBFQMTSLO-SOFGYWHQSA-N 0 3 557.054 5.932 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028119811 561904317 /nfs/dbraw/zinc/90/43/17/561904317.db2.gz URLZPDCQQKRKNR-VZOQVYJPSA-N 0 3 570.093 7.098 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028121908 561904505 /nfs/dbraw/zinc/90/45/05/561904505.db2.gz HLWNQNFLDPUOHI-MDWZMJQESA-N 0 3 606.126 7.691 1 30 KKEFHN CCOC(=O)N([O-])CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122326 561904563 /nfs/dbraw/zinc/90/45/63/561904563.db2.gz LDAIZSJPULESPS-UHFFFAOYSA-N 0 3 591.699 6.120 1 30 in-vivo KKEFHN CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122326 561904564 /nfs/dbraw/zinc/90/45/64/561904564.db2.gz LDAIZSJPULESPS-UHFFFAOYSA-N 0 3 591.699 6.120 1 30 in-vivo KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028124417 561904777 /nfs/dbraw/zinc/90/47/77/561904777.db2.gz KTFFJRYMJYJAJY-DHZHZOJOSA-N 0 3 662.190 8.116 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4cccc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028125583 561904901 /nfs/dbraw/zinc/90/49/01/561904901.db2.gz IMDOIOFYKKBZEN-MDWZMJQESA-N 0 3 605.142 7.724 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OC ZINC000028254922 561911406 /nfs/dbraw/zinc/91/14/06/561911406.db2.gz YYOZECBMTKCEIL-UHFFFAOYSA-N 0 3 591.638 6.379 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1OC(C)C ZINC000028256440 561911501 /nfs/dbraw/zinc/91/15/01/561911501.db2.gz UCWRMLJDDPKJNL-UHFFFAOYSA-N 0 3 584.474 7.233 1 30 KKEFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)Cc1cccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028389095 561921833 /nfs/dbraw/zinc/92/18/33/561921833.db2.gz YJISVWSFBWPLNE-USUMYFMCSA-N 0 3 553.813 5.386 1 30 KKEFHN CN1CCN(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 561926505 /nfs/dbraw/zinc/92/65/05/561926505.db2.gz CANLJIAXOLJPQR-ONDZYYNLSA-N 0 3 557.636 5.698 1 30 KKEFHN O=C1N[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CCN1CCCC1 ZINC000028570923 561939164 /nfs/dbraw/zinc/93/91/64/561939164.db2.gz FULCONZCBWSUCG-QHCPKHFHSA-N 0 3 533.488 5.396 1 30 KKEFHN O=C(c1ccc(OCCN2CCCCC2)cc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000028643215 561944019 /nfs/dbraw/zinc/94/40/19/561944019.db2.gz ICTAHJUWCPFEBJ-KBWMUOTDSA-N 0 3 506.646 5.743 1 30 KKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CCC[C@@H](CO)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649877 561945651 /nfs/dbraw/zinc/94/56/51/561945651.db2.gz SMYCGWPRJSIKFL-JJBOIACQSA-N 0 3 525.068 5.399 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000028765460 561959502 /nfs/dbraw/zinc/95/95/02/561959502.db2.gz LGQQOQFZJSLRCK-VQHVLOKHSA-N 0 3 547.559 5.576 1 30 KKEFHN N#Cc1ccc(CN2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1 ZINC000028824712 561969980 /nfs/dbraw/zinc/96/99/80/561969980.db2.gz LCGQAPBOFJFILZ-UHFFFAOYSA-N 0 3 546.656 5.176 1 30 KKEFHN CC(=O)C1=C2C(C(C)=O)=CCCCCN2[C@H]2C3=C[C@H](c4nccc5c6ccccc6[nH]c54)[C@@H]4CCN(C[C@]124)CCCC/C=C\CC3 ZINC000029042028 561991360 /nfs/dbraw/zinc/99/13/60/561991360.db2.gz XKCDHEHLNMTEHH-DRZOIRDVSA-N 0 3 614.834 7.795 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243567 562010459 /nfs/dbraw/zinc/01/04/59/562010459.db2.gz FSSQBHZRZQBXOF-XTMUTMJRSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243567 562010461 /nfs/dbraw/zinc/01/04/61/562010461.db2.gz FSSQBHZRZQBXOF-XTMUTMJRSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029253843 562011478 /nfs/dbraw/zinc/01/14/78/562011478.db2.gz YUNKJWXZMRWJLD-OUEPPIFMSA-N 0 3 637.861 7.741 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029253843 562011479 /nfs/dbraw/zinc/01/14/79/562011479.db2.gz YUNKJWXZMRWJLD-OUEPPIFMSA-N 0 3 637.861 7.741 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029315401 562012382 /nfs/dbraw/zinc/01/23/82/562012382.db2.gz NPUBJTQGZQWMRB-RZXUUCPQSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029315401 562012383 /nfs/dbraw/zinc/01/23/83/562012383.db2.gz 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ZINC000073169952 562734883 /nfs/dbraw/zinc/73/48/83/562734883.db2.gz MROSHPQAEZHUGL-PDUOMFTASA-N 0 3 554.613 5.027 1 30 KKEFHN CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1 ZINC000073220148 562736215 /nfs/dbraw/zinc/73/62/15/562736215.db2.gz GTIKTNOFZPJLQE-UHFFFAOYSA-N 0 3 505.622 5.163 1 30 KKEFHN COc1ccc(-c2nc3ccc(OC)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCC2)cc1 ZINC000082149659 562739698 /nfs/dbraw/zinc/73/96/98/562739698.db2.gz QNLYEDVKMGEBLW-QOSDPKFLSA-N 0 3 509.606 5.773 1 30 KKEFHN C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(Br)cc2)CC1 ZINC000082157457 562740908 /nfs/dbraw/zinc/74/09/08/562740908.db2.gz WILHJQAUYUNIPV-HXUWFJFHSA-N 0 3 615.403 6.702 1 30 KKEFHN COc1ccc2c(c1OCCCCCOc1c(OC)ccc3c1[C@@]14CCN(C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178719 562741783 /nfs/dbraw/zinc/74/17/83/562741783.db2.gz FRLZLQBIKJNINF-IRKKXWSFSA-N 0 3 726.911 5.567 1 30 KKEFHN 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C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095611970 562785194 /nfs/dbraw/zinc/78/51/94/562785194.db2.gz WEKRCGPVRZAJPE-WFKXUUPUSA-N 0 3 785.042 7.896 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095611969 562785225 /nfs/dbraw/zinc/78/52/25/562785225.db2.gz WEKRCGPVRZAJPE-SKMPHOSFSA-N 0 3 785.042 7.896 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095611969 562785226 /nfs/dbraw/zinc/78/52/26/562785226.db2.gz WEKRCGPVRZAJPE-SKMPHOSFSA-N 0 3 785.042 7.896 1 30 KKEFHN c1ccc(CN(CCOc2ccc(NC(=Nc3ccccc3)c3ccccc3)cc2)Cc2ccccc2)cc1 ZINC000096901236 562797022 /nfs/dbraw/zinc/79/70/22/562797022.db2.gz BAWCJDUPKRRSAI-UHFFFAOYSA-N 0 3 511.669 7.958 1 30 KKEFHN Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1 ZINC000096928291 562802884 /nfs/dbraw/zinc/80/28/84/562802884.db2.gz TWMZKGXRZWPZRK-OXDGOREKSA-N 0 3 579.104 6.859 1 30 KKEFHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1 ZINC000100068890 562806548 /nfs/dbraw/zinc/80/65/48/562806548.db2.gz VKEXSSDEPPNXTH-UHFFFAOYSA-N 0 3 574.814 5.040 1 30 KKEFHN O=C1C=C(NCCCCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCCCCNCc1nc2ccccc2s1 ZINC000101412771 562810603 /nfs/dbraw/zinc/81/06/03/562810603.db2.gz PHMOEVJESDPKQG-UHFFFAOYSA-N 0 3 630.884 6.005 1 30 KKEFHN CCCCn1cc[n+](Cc2ccc([O-])c(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CCCC)c4)ccc3[O-])c2)c1 ZINC000103238962 562819291 /nfs/dbraw/zinc/81/92/91/562819291.db2.gz CVFBSWGHCKTXIK-KKLWWLSJSA-P 0 3 596.820 5.822 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280099 562823437 /nfs/dbraw/zinc/82/34/37/562823437.db2.gz QKVMDNANTZQTDO-UVNLRGGCSA-N 0 3 500.721 5.213 1 30 KKEFHN CCCCCCCCCCCC[NH2+][C@H](CC(=O)N[O-])[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280116 562823452 /nfs/dbraw/zinc/82/34/52/562823452.db2.gz ZJJAAVQLTPMBHT-RSGSHXSCSA-N 0 3 520.711 5.223 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000103293902 562824356 /nfs/dbraw/zinc/82/43/56/562824356.db2.gz QKVMDNANTZQTDO-BKCLZSIZSA-N 0 3 500.721 5.213 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2C#N)n1 ZINC000138498624 562831998 /nfs/dbraw/zinc/83/19/98/562831998.db2.gz VLVQXMAJACCRJS-UHFFFAOYSA-N 0 3 560.964 5.389 1 30 KKEFHN COc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3ccccc3)cc2)cc1 ZINC000169309947 562854504 /nfs/dbraw/zinc/85/45/04/562854504.db2.gz JCCMRKRUYDTCDK-UHFFFAOYSA-N 0 3 552.078 7.881 1 30 KKEFHN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CCCCCCCCC[NH+]2CCC(OC(=O)Nc3ccccc3-c3cc(C#N)ccc3[O-])CC2)ccc1O ZINC000169321644 562856729 /nfs/dbraw/zinc/85/67/29/562856729.db2.gz 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1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C2CC2)S(=O)(=O)c2cccs2)c1 ZINC000028763944 561958887 /nfs/dbraw/zinc/95/88/87/561958887.db2.gz YBNORRGCZKVSFO-SOFGYWHQSA-N 0 3 500.730 5.408 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029306286 562011651 /nfs/dbraw/zinc/01/16/51/562011651.db2.gz QWCQAPGYSYHHQM-LKFNVBMWSA-N 0 3 692.941 7.797 1 30 KKEFHN C=CCN(C)C(=O)/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029306286 562011653 /nfs/dbraw/zinc/01/16/53/562011653.db2.gz QWCQAPGYSYHHQM-LKFNVBMWSA-N 0 3 692.941 7.797 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029307002 562011666 /nfs/dbraw/zinc/01/16/66/562011666.db2.gz IQUYXMGSQWKEPZ-NUWLPADBSA-N 0 3 667.887 7.715 1 30 KKEFHN 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517.673 6.487 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000036184716 562050267 /nfs/dbraw/zinc/05/02/67/562050267.db2.gz ROOVNYRKZOPXAU-RUZDIDTESA-N 0 3 504.719 6.286 1 30 KKEFHN CCCCCCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1 ZINC000036351439 562058358 /nfs/dbraw/zinc/05/83/58/562058358.db2.gz DZGLKHQKBMXKSV-UHFFFAOYSA-N 0 3 587.230 8.766 1 30 KKEFHN N#Cc1ccc(F)c(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(CC4CC4)CC3)cc2)c1 ZINC000038157858 562069569 /nfs/dbraw/zinc/06/95/69/562069569.db2.gz BZQBSCFCACXBMZ-UHFFFAOYSA-N 0 3 548.559 7.706 1 30 KKEFHN O[C@H](CNCC(Cc1ccccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000043196022 562646731 /nfs/dbraw/zinc/64/67/31/562646731.db2.gz KWSWXVITIKXBHI-OAQYLSRUSA-N 0 3 568.436 5.920 1 30 KKEFHN CCCCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043335174 562647887 /nfs/dbraw/zinc/64/78/87/562647887.db2.gz PDIXZPYIIMSPOI-UHFFFAOYSA-N 0 3 602.801 8.304 1 30 KKEFHN CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043328189 562647894 /nfs/dbraw/zinc/64/78/94/562647894.db2.gz BQZQSSZAVOARDA-UHFFFAOYSA-N 0 3 560.720 7.133 1 30 KKEFHN CCCCCCCCCCCCNC(=O)c1cc([C@@H](O)C[NH2+][C@H](C)CCc2ccc3c(c2)OCO3)ccc1[O-] ZINC000043352564 562647951 /nfs/dbraw/zinc/64/79/51/562647951.db2.gz FEDPBPJAPYPAOE-GIGWZHCTSA-N 0 3 540.745 6.416 1 30 KKEFHN CN(C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[n-]c2C[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1 ZINC000043352714 562647961 /nfs/dbraw/zinc/64/79/61/562647961.db2.gz XACVPVPUAJFURJ-ZXFLHCKMSA-N 0 3 552.933 7.353 1 30 KKEFHN CCCCCCCCCCCCCCCCCC(=O)NCCNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043589865 562650092 /nfs/dbraw/zinc/65/00/92/562650092.db2.gz YMWWLIMBYSBQIG-AARHSHDHSA-N 0 3 568.840 6.350 1 30 KKEFHN C=C(C)[C@@H]1CC[C@]2(CO[C@@H]3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044280943 562653000 /nfs/dbraw/zinc/65/30/00/562653000.db2.gz OSMQQGQBUWHWBS-VCQRJSLTSA-N 0 3 549.840 8.506 1 30 KKEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1 ZINC000044305361 562653419 /nfs/dbraw/zinc/65/34/19/562653419.db2.gz JOAKGRBKTPJXHB-XNMGPUDCSA-N 0 3 592.725 5.183 1 30 KKEFHN CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000044352226 562655059 /nfs/dbraw/zinc/65/50/59/562655059.db2.gz WOLXSMOIVRMEIL-MUUNZHRXSA-N 0 3 564.517 5.385 1 30 KKEFHN COC(=O)c1cc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CCN4CCCC4)C3=O)o2)ccc1Cl ZINC000044430859 562657698 /nfs/dbraw/zinc/65/76/98/562657698.db2.gz RSCVEVCOCUBAQX-OUCSHJNUSA-N 0 3 536.053 6.086 1 30 KKEFHN C[C@H](NC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045260982 562660050 /nfs/dbraw/zinc/66/00/50/562660050.db2.gz IAGNLKFJNSJHHD-GAJHUEQPSA-N 0 3 514.979 6.347 1 30 KKEFHN COc1c(C2=CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc2c1C(C)(C)CCC2(C)C ZINC000049605822 562666416 /nfs/dbraw/zinc/66/64/16/562666416.db2.gz KAWCREWDIQWVSL-UHFFFAOYSA-N 0 3 589.824 8.191 1 30 KKEFHN C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000049615958 562666751 /nfs/dbraw/zinc/66/67/51/562666751.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 0 3 676.810 7.635 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637671 562667552 /nfs/dbraw/zinc/66/75/52/562667552.db2.gz UDMWFIDLZCSCDM-RZEJIVMJSA-N 0 3 706.968 8.235 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637671 562667553 /nfs/dbraw/zinc/66/75/53/562667553.db2.gz UDMWFIDLZCSCDM-RZEJIVMJSA-N 0 3 706.968 8.235 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637813 562667634 /nfs/dbraw/zinc/66/76/34/562667634.db2.gz PQSKVQKWZVFHTI-HTXMJLCWSA-N 0 3 718.979 8.377 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049637813 562667635 /nfs/dbraw/zinc/66/76/35/562667635.db2.gz PQSKVQKWZVFHTI-HTXMJLCWSA-N 0 3 718.979 8.377 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649408 562667937 /nfs/dbraw/zinc/66/79/37/562667937.db2.gz FFPLPROIEGQPQC-CCINNETLSA-N 0 3 721.979 9.050 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649408 562667938 /nfs/dbraw/zinc/66/79/38/562667938.db2.gz FFPLPROIEGQPQC-CCINNETLSA-N 0 3 721.979 9.050 1 30 KKEFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695238 562670328 /nfs/dbraw/zinc/67/03/28/562670328.db2.gz KAXBWGISEAJMID-UHFFFAOYSA-N 0 3 692.713 5.587 1 30 KKEFHN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CCN(C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000049786036 562684249 /nfs/dbraw/zinc/68/42/49/562684249.db2.gz JUBHXYXBCRSDRN-OFNKIYASSA-N 0 3 667.577 6.642 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820252 562686880 /nfs/dbraw/zinc/68/68/80/562686880.db2.gz NLAKWQUBFWCLGN-LKMYVHMMSA-N 0 3 737.978 8.024 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820252 562686881 /nfs/dbraw/zinc/68/68/81/562686881.db2.gz NLAKWQUBFWCLGN-LKMYVHMMSA-N 0 3 737.978 8.024 1 30 KKEFHN Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCN(C)CC4)ccc32)cc1Cl ZINC000049872296 562689928 /nfs/dbraw/zinc/68/99/28/562689928.db2.gz BRMIOYQVOPIYKU-ONEGZZNKSA-N 0 3 530.101 5.649 1 30 KKEFHN CCOc1c(OC)ccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2 ZINC000049917778 562693923 /nfs/dbraw/zinc/69/39/23/562693923.db2.gz DMJPEPZYRJJFJB-UHFFFAOYSA-N 0 3 552.719 5.133 1 30 KKEFHN C=CCN(C(=O)NCc1ccc(OC(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053230678 562696683 /nfs/dbraw/zinc/69/66/83/562696683.db2.gz WNYFMQQMIAAIOF-UVMMSNCQSA-N 0 3 628.736 5.284 1 30 KKEFHN C=C(CN(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058482522 562698088 /nfs/dbraw/zinc/69/80/88/562698088.db2.gz QLAMXGAMLQKGLG-FQLXRVMXSA-N 0 3 585.692 5.884 1 30 KKEFHN C=C(CN1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058583884 562700235 /nfs/dbraw/zinc/70/02/35/562700235.db2.gz MYWRAUVBMJOKMA-ROJLCIKYSA-N 0 3 625.757 6.808 1 30 KKEFHN O=C(Nc1ccccc1)O/N=C(/[C@@H](CN1CCN(c2ccccc2)CC1)C1CCCCC1)C1CCCCC1 ZINC000062224349 562704407 /nfs/dbraw/zinc/70/44/07/562704407.db2.gz YHXBBZHFFUJFHR-RPABCGADSA-N 0 3 516.730 7.190 1 30 KKEFHN OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000066251723 562714514 /nfs/dbraw/zinc/71/45/14/562714514.db2.gz HLPWMTISEUVPEJ-UHFFFAOYSA-N 0 3 623.987 9.292 1 30 KKEFHN OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1 ZINC000066252417 562714748 /nfs/dbraw/zinc/71/47/48/562714748.db2.gz QQNUDUOXESQJOU-UHFFFAOYSA-N 0 3 623.987 9.292 1 30 KKEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3cnccc32)C1 ZINC000072113732 562722461 /nfs/dbraw/zinc/72/24/61/562722461.db2.gz IDEWVGZJRTXSDZ-UHFFFAOYSA-N 0 3 624.873 5.457 1 30 KKEFHN COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000073198475 562735747 /nfs/dbraw/zinc/73/57/47/562735747.db2.gz SUARYOFQUGTMDI-JOCHJYFZSA-N 0 3 561.130 5.307 1 30 KKEFHN CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCN1CC[NH2+]CC1)C4=O)C3=O ZINC000082164957 562741339 /nfs/dbraw/zinc/74/13/39/562741339.db2.gz IVXYZMNOSLZEDJ-BCFMDSCZSA-N 0 3 740.938 6.603 1 30 KKEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCCC)CCCC)n2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084732114 562751778 /nfs/dbraw/zinc/75/17/78/562751778.db2.gz JFEHFQZWVSDPKJ-QNMDBZJKSA-N 0 3 676.002 7.124 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095541623 562756230 /nfs/dbraw/zinc/75/62/30/562756230.db2.gz KPJCNJSKWMADIG-UUWRZZSWSA-N 0 3 779.989 7.197 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544833 562757908 /nfs/dbraw/zinc/75/79/08/562757908.db2.gz KPJCNJSKWMADIG-UMSFTDKQSA-N 0 3 779.989 7.197 1 30 KKEFHN O=S(=O)(N=C(NCCCCCCCNc1c2ccccc2nc2c1CCCC2)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000095548959 562759629 /nfs/dbraw/zinc/75/96/29/562759629.db2.gz REGUYCWTBDAZDP-DIPNUNPCSA-N 0 3 767.827 9.621 1 30 KKEFHN C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000095553682 562761048 /nfs/dbraw/zinc/76/10/48/562761048.db2.gz QLNGYBUVQAEFAW-QHCPKHFHSA-N 0 3 644.749 5.561 1 30 KKEFHN CCCCCCCCCCCCCC[N+](C)(C)Cc1cc([O-])c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095558276 562762399 /nfs/dbraw/zinc/76/23/99/562762399.db2.gz DAPBBDAZUCUXHV-UHFFFAOYSA-O 0 3 524.722 7.159 1 30 KKEFHN CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccc(C#N)cc2)c1 ZINC000095591721 562775738 /nfs/dbraw/zinc/77/57/38/562775738.db2.gz TUSNFINWLODSQV-IOWSJCHKSA-N 0 3 554.735 5.047 1 30 KKEFHN C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2 ZINC000095594900 562776548 /nfs/dbraw/zinc/77/65/48/562776548.db2.gz GOWDSSOIXLHAHJ-AREMUKBSSA-N 0 3 671.673 6.094 1 30 KKEFHN O=C(N1CCOCC1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095597995 562777324 /nfs/dbraw/zinc/77/73/24/562777324.db2.gz SJCOTXJODIABSS-UHFFFAOYSA-N 0 3 727.737 6.079 1 30 KKEFHN O=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCCN2CCOCC2)cc1 ZINC000095598247 562777349 /nfs/dbraw/zinc/77/73/49/562777349.db2.gz UBSFAVKXLJBOBS-NUOLXNBNSA-N 0 3 588.789 5.889 1 30 KKEFHN CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c3ccccc3n(CCOC)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095610114 562784206 /nfs/dbraw/zinc/78/42/06/562784206.db2.gz NFVAMSHCYQJREM-PRESXLHZSA-N 0 3 749.567 8.039 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095610317 562784301 /nfs/dbraw/zinc/78/43/01/562784301.db2.gz IIHADCNMIOPKBW-SPKCISTOSA-N 0 3 768.004 7.651 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095610317 562784302 /nfs/dbraw/zinc/78/43/02/562784302.db2.gz IIHADCNMIOPKBW-SPKCISTOSA-N 0 3 768.004 7.651 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095611967 562785208 /nfs/dbraw/zinc/78/52/08/562785208.db2.gz WEKRCGPVRZAJPE-OFPAIXKBSA-N 0 3 785.042 7.896 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095611967 562785209 /nfs/dbraw/zinc/78/52/09/562785209.db2.gz WEKRCGPVRZAJPE-OFPAIXKBSA-N 0 3 785.042 7.896 1 30 KKEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095613091 562786079 /nfs/dbraw/zinc/78/60/79/562786079.db2.gz FJUWKGJZEMOSOT-JIYXUJSNSA-N 0 3 784.944 5.138 1 30 KKEFHN CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1 ZINC000096928297 562802833 /nfs/dbraw/zinc/80/28/33/562802833.db2.gz LTNGPYJDFSYHIY-QPJJXVBHSA-N 0 3 556.041 6.792 1 30 KKEFHN CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1 ZINC000096928295 562802841 /nfs/dbraw/zinc/80/28/41/562802841.db2.gz PLBDKOARHWKLIA-FNORWQNLSA-N 0 3 539.039 6.048 1 30 KKEFHN O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1 ZINC000096928510 562802905 /nfs/dbraw/zinc/80/29/05/562802905.db2.gz OOHIZQLFUCPKJA-IYTFMMMVSA-N 0 3 776.982 6.620 1 30 KKEFHN N#Cc1cccc([C@H]2CC[C@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1 ZINC000101027510 562808722 /nfs/dbraw/zinc/80/87/22/562808722.db2.gz WVKGDXFNLLPPQP-WTIAFYNJSA-N 0 3 518.555 5.343 1 30 KKEFHN C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@@H](c2ccc(Br)cc2)N[C@H]1c1ccc(Br)cc1 ZINC000103173847 562814948 /nfs/dbraw/zinc/81/49/48/562814948.db2.gz LPYGEVVDKMRJEY-URUDTJDRSA-N 0 3 570.354 7.701 1 30 KKEFHN CCN(CC)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248534 562820046 /nfs/dbraw/zinc/82/00/46/562820046.db2.gz FJJVJSGECIQSID-XLVZBRSZSA-N 0 3 603.807 8.670 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+][C@H](CC(=O)N[O-])[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000103280105 562823431 /nfs/dbraw/zinc/82/34/31/562823431.db2.gz QKVMDNANTZQTDO-PKSHOOMXSA-N 0 3 500.721 5.213 1 30 KKEFHN CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C#N)cc2F)[C@H](c2cccc(Cl)c2F)[C@@]12c1ccc(Cl)cc1NC2=O ZINC000113336475 562826456 /nfs/dbraw/zinc/82/64/56/562826456.db2.gz GQLRLNKEWYZWDK-HLNVOFQHSA-N 0 3 583.466 6.532 1 30 KKEFHN Cc1cc(C2CC2)c(-c2nc3c([nH]2)CN(C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150219457 562843007 /nfs/dbraw/zinc/84/30/07/562843007.db2.gz KBKOINPRFFYKFM-UHFFFAOYSA-N 0 3 507.682 5.921 1 30 KKEFHN CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)OCC3=C(Br)C(=O)c4ccccc4C3=O)c2)CC1 ZINC000150537015 562843982 /nfs/dbraw/zinc/84/39/82/562843982.db2.gz FBQZJDRCLCJVGD-UHFFFAOYSA-N 0 3 840.635 7.337 1 30 KKEFHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-] ZINC000150568796 562845042 /nfs/dbraw/zinc/84/50/42/562845042.db2.gz YKPZRVJZMVTFRH-UHFFFAOYSA-N 0 3 662.832 6.067 1 30 KKEFHN CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc4c3)ccc2[nH]1)c1ccccc1 ZINC000150598857 562846942 /nfs/dbraw/zinc/84/69/42/562846942.db2.gz MSEKYTXLIISNOI-JPYDVTDNSA-N 0 3 718.906 6.772 1 30 KKEFHN CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc4c3)cc2[nH]1)c1ccccc1 ZINC000150598857 562846943 /nfs/dbraw/zinc/84/69/43/562846943.db2.gz MSEKYTXLIISNOI-JPYDVTDNSA-N 0 3 718.906 6.772 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(Br)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000169306065 562853536 /nfs/dbraw/zinc/85/35/36/562853536.db2.gz LISDXZHBFMSEKB-WWUDGXSDSA-N 0 3 711.553 8.644 1 30 KKEFHN N#Cc1cn(OC(=O)C(F)(F)F)c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1 ZINC000169701492 562868054 /nfs/dbraw/zinc/86/80/54/562868054.db2.gz HDWUOVKTOVAWNG-UHFFFAOYSA-N 0 3 578.595 5.257 1 30 KKEFHN C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@H](c2ccc(Br)cc2)N[C@H]1c1ccc(Br)cc1 ZINC000299848570 562890279 /nfs/dbraw/zinc/89/02/79/562890279.db2.gz LPYGEVVDKMRJEY-RGGRAWHHSA-N 0 3 570.354 7.701 1 30 KKEFHN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN(C)C)CC4)CC[C@]3(C)CC[C@]12C ZINC000299855111 562891606 /nfs/dbraw/zinc/89/16/06/562891606.db2.gz BAPGGAXXVLKZHB-SUNMMQDUSA-N 0 3 589.865 6.319 1 30 KKEFHN O=C(CCCCCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299868088 562895020 /nfs/dbraw/zinc/89/50/20/562895020.db2.gz ZIPPYYQACBCRLZ-ZZXKWVIFSA-N 0 3 501.631 5.484 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473248647 562905064 /nfs/dbraw/zinc/90/50/64/562905064.db2.gz PNELRAOCEOQJMK-HXPUERGNSA-N 0 3 645.863 8.037 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(C)(C)O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003979461 561692301 /nfs/dbraw/zinc/69/23/01/561692301.db2.gz ZOWPPIOEPFAGCI-RUEZRPTRSA-N 0 3 715.550 6.912 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCCCN4C)c(OC)cc32)c(Cl)cc1Cl ZINC000013559847 561719696 /nfs/dbraw/zinc/71/96/96/561719696.db2.gz QSBWHISTPSABIV-MRXNPFEDSA-N 0 3 501.414 6.037 1 30 KKEFHN CC(C)N1CCC(O)(c2cncc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c2)CC1 ZINC000014977408 561752362 /nfs/dbraw/zinc/75/23/62/561752362.db2.gz WNCLPXGGXFSSNB-UHFFFAOYSA-N 0 3 579.507 6.995 1 30 KKEFHN CCCCCCCN1CC=C[C@@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000017577421 561756584 /nfs/dbraw/zinc/75/65/84/561756584.db2.gz QYOUFMBYHMPDAR-JHOUSYSJSA-N 0 3 528.712 7.358 3 30 KKEFHN CCN(CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC ZINC000017596129 561756825 /nfs/dbraw/zinc/75/68/25/561756825.db2.gz NITOLOILDPZALV-UMSFTDKQSA-N 0 3 576.734 5.243 3 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258663 561775324 /nfs/dbraw/zinc/77/53/24/561775324.db2.gz AZJXZOMJEDHZHJ-RBFYMPOHSA-N 0 3 699.507 6.127 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268865 561776877 /nfs/dbraw/zinc/77/68/77/561776877.db2.gz JYVYPARRHJQKSC-PSXMRANNSA-N 0 3 632.871 7.391 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273539 561777742 /nfs/dbraw/zinc/77/77/42/561777742.db2.gz OIGKAIXDCSOHFN-DIPNUNPCSA-N 0 3 640.850 7.426 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc4c(cc3C2)OCO4)Sc2ccc(C)cc2)cc1OC ZINC000026276942 561778440 /nfs/dbraw/zinc/77/84/40/561778440.db2.gz KZQQOVXXYYQZAR-JGCGQSQUSA-N 0 3 544.717 6.871 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@H](N(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388069 561784875 /nfs/dbraw/zinc/78/48/75/561784875.db2.gz ZCXLYGVZLHNYBD-AZEYWRTOSA-N 0 3 740.617 6.504 1 30 KKEFHN CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c3ccccc3n(CC#N)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000026402879 561788914 /nfs/dbraw/zinc/78/89/14/561788914.db2.gz KKNABYYXFGGHEP-VJKLZRICSA-N 0 3 730.524 7.916 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000026404225 561789334 /nfs/dbraw/zinc/78/93/34/561789334.db2.gz SNZZHLUSKUISQL-JZYCUJDASA-N 0 3 597.796 6.795 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000026404225 561789335 /nfs/dbraw/zinc/78/93/35/561789335.db2.gz SNZZHLUSKUISQL-JZYCUJDASA-N 0 3 597.796 6.795 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000026404222 561789338 /nfs/dbraw/zinc/78/93/38/561789338.db2.gz SNZZHLUSKUISQL-GAGOHFANSA-N 0 3 597.796 6.795 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000026404222 561789339 /nfs/dbraw/zinc/78/93/39/561789339.db2.gz SNZZHLUSKUISQL-GAGOHFANSA-N 0 3 597.796 6.795 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000026404228 561789345 /nfs/dbraw/zinc/78/93/45/561789345.db2.gz SNZZHLUSKUISQL-XBBFQETDSA-N 0 3 597.796 6.795 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000026404228 561789346 /nfs/dbraw/zinc/78/93/46/561789346.db2.gz SNZZHLUSKUISQL-XBBFQETDSA-N 0 3 597.796 6.795 1 30 KKEFHN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1 ZINC000026817085 561820393 /nfs/dbraw/zinc/82/03/93/561820393.db2.gz KQTJSYVENWVUJJ-NOCHOARKSA-N 0 3 543.715 5.933 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083076 561835431 /nfs/dbraw/zinc/83/54/31/561835431.db2.gz KVDRSZMCONOASG-OPBKRJIVSA-N 0 3 599.289 6.543 1 30 KKEFHN CCN(CC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083144 561835596 /nfs/dbraw/zinc/83/55/96/561835596.db2.gz HLSOCNWUFYVZPH-NIUAFPNCSA-N 0 3 550.914 5.811 1 30 KKEFHN CN1CCN(CCC/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)CC1 ZINC000027085595 561836162 /nfs/dbraw/zinc/83/61/62/561836162.db2.gz VTIRVLPRRQASCS-LNQVIWEKSA-N 0 3 547.914 5.356 1 30 KKEFHN O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/C1CCN(Cc3ccccc3)CC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089041 561836955 /nfs/dbraw/zinc/83/69/55/561836955.db2.gz GECULTCENNINHU-SVTQAFEWSA-N 0 3 580.050 7.095 1 30 KKEFHN CCN(CC)CC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094398 561837691 /nfs/dbraw/zinc/83/76/91/561837691.db2.gz GSKGFFZWGVNVNJ-PYEKGPHISA-N 0 3 505.968 5.772 1 30 KKEFHN CCN(CC)CC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094407 561837710 /nfs/dbraw/zinc/83/77/10/561837710.db2.gz GSKGFFZWGVNVNJ-VGLOAYCVSA-N 0 3 505.968 5.772 1 30 KKEFHN CN(CC(=O)Nc1nc2cc3nc(NC(=O)CN(C)C4CCCC4)sc3cc2s1)C1CCCC1 ZINC000027110040 561841387 /nfs/dbraw/zinc/84/13/87/561841387.db2.gz YLLXYNCHXDXKTM-UHFFFAOYSA-N 0 3 500.694 5.831 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2cc(Br)ccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312220 561850897 /nfs/dbraw/zinc/85/08/97/561850897.db2.gz UDPFXOSIDIHUBD-MOADPPEFSA-N 0 3 711.553 8.644 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2cc(Br)ccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312217 561850931 /nfs/dbraw/zinc/85/09/31/561850931.db2.gz UDPFXOSIDIHUBD-WWUDGXSDSA-N 0 3 711.553 8.644 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(C(N)=O)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027314767 561851351 /nfs/dbraw/zinc/85/13/51/561851351.db2.gz JOXDVJMTPDTKHL-XMGMBJFZSA-N 0 3 675.682 6.980 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027317348 561851945 /nfs/dbraw/zinc/85/19/45/561851945.db2.gz CNNIPRDMDODXLC-XMMPIXPASA-N 0 3 622.597 6.152 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027322755 561852990 /nfs/dbraw/zinc/85/29/90/561852990.db2.gz SNSNHGOUWRDCTI-NJEXOPANSA-N 0 3 678.682 7.595 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553153 561868623 /nfs/dbraw/zinc/86/86/23/561868623.db2.gz MTGCTWAUNJMIJB-BKKMXZSBSA-N 0 3 682.533 8.201 1 30 KKEFHN CN(C/C(=N\OCC(=O)N[O-])[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027881781 561889174 /nfs/dbraw/zinc/88/91/74/561889174.db2.gz BYIHDKGDBKWQLV-XSRIESPESA-N 0 3 701.479 5.901 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccco4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028111941 561903159 /nfs/dbraw/zinc/90/31/59/561903159.db2.gz RDZCSFHYEHBJON-VMPITWQZSA-N 0 3 546.027 6.130 1 30 KKEFHN C=C(CN(C)C)C(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000028113340 561903356 /nfs/dbraw/zinc/90/33/56/561903356.db2.gz GMUFWWACMCRWGR-UHFFFAOYSA-N 0 3 556.066 6.537 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028113743 561903542 /nfs/dbraw/zinc/90/35/42/561903542.db2.gz JUXPIUCKZXFRKA-GQCTYLIASA-N 0 3 546.056 5.510 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc5ccccc5c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028122410 561904558 /nfs/dbraw/zinc/90/45/58/561904558.db2.gz ULMZSUGIZVDJDK-JXMROGBWSA-N 0 3 606.126 7.691 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028121623 561904567 /nfs/dbraw/zinc/90/45/67/561904567.db2.gz UTHCWAKCUYYOJY-AATRIKPKSA-N 0 3 592.046 6.816 1 30 KKEFHN CC(C)OC(=O)N([O-])CCC#Cc1ccc(OCCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122892 561904593 /nfs/dbraw/zinc/90/45/93/561904593.db2.gz AITHPZKEMCVCDZ-UHFFFAOYSA-N 0 3 605.726 6.509 1 30 in-vivo KKEFHN CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028122892 561904595 /nfs/dbraw/zinc/90/45/95/561904595.db2.gz AITHPZKEMCVCDZ-UHFFFAOYSA-N 0 3 605.726 6.509 1 30 in-vivo KKEFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028239501 561910225 /nfs/dbraw/zinc/91/02/25/561910225.db2.gz NIVAWDGDMCIAKU-JLHYYAGUSA-N 0 3 504.634 5.178 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(OC)cc3)n2)ccc1OC ZINC000028254362 561911276 /nfs/dbraw/zinc/91/12/76/561911276.db2.gz GDLWYHCIMYTVTG-UHFFFAOYSA-N 0 3 517.556 5.156 1 30 KKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CCCCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649892 561945636 /nfs/dbraw/zinc/94/56/36/561945636.db2.gz GHFDPFRZZCLUFP-ZLZBJJAKSA-N 0 3 509.069 6.571 1 30 KKEFHN COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704522 561948736 /nfs/dbraw/zinc/94/87/36/561948736.db2.gz VJVGNLWFBAMJAU-UHFFFAOYSA-N 0 3 574.656 6.377 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029243714 562010495 /nfs/dbraw/zinc/01/04/95/562010495.db2.gz ZRNKYBMHTVUWIE-QDKVJKRUSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029243714 562010497 /nfs/dbraw/zinc/01/04/97/562010497.db2.gz ZRNKYBMHTVUWIE-QDKVJKRUSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029308984 562011917 /nfs/dbraw/zinc/01/19/17/562011917.db2.gz KYGLFSZBONATOO-ZRQOKTNFSA-N 0 3 692.941 7.821 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029308984 562011918 /nfs/dbraw/zinc/01/19/18/562011918.db2.gz KYGLFSZBONATOO-ZRQOKTNFSA-N 0 3 692.941 7.821 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029315411 562012336 /nfs/dbraw/zinc/01/23/36/562012336.db2.gz NPUBJTQGZQWMRB-XBNVYFBGSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029315411 562012338 /nfs/dbraw/zinc/01/23/38/562012338.db2.gz NPUBJTQGZQWMRB-XBNVYFBGSA-N 0 3 680.930 7.679 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029317560 562012641 /nfs/dbraw/zinc/01/26/41/562012641.db2.gz SMIVUCWCHVDDNF-LPKKRCCRSA-N 0 3 728.974 8.469 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029317560 562012642 /nfs/dbraw/zinc/01/26/42/562012642.db2.gz SMIVUCWCHVDDNF-LPKKRCCRSA-N 0 3 728.974 8.469 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029319243 562012872 /nfs/dbraw/zinc/01/28/72/562012872.db2.gz DZZFECWWEATTLL-ISZMWGTBSA-N 0 3 743.001 8.859 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029319243 562012873 /nfs/dbraw/zinc/01/28/73/562012873.db2.gz DZZFECWWEATTLL-ISZMWGTBSA-N 0 3 743.001 8.859 1 30 KKEFHN C=C/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029470495 562025457 /nfs/dbraw/zinc/02/54/57/562025457.db2.gz ZRGQUTKIGUGVHA-GVTJYWBVSA-N 0 3 621.862 8.338 1 30 KKEFHN C=C/C=C/[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029470495 562025459 /nfs/dbraw/zinc/02/54/59/562025459.db2.gz ZRGQUTKIGUGVHA-GVTJYWBVSA-N 0 3 621.862 8.338 1 30 KKEFHN CCCCCCCCN(CCCCCCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1 ZINC000034802511 562042042 /nfs/dbraw/zinc/04/20/42/562042042.db2.gz LGZQUBMIKNEYAS-UHFFFAOYSA-N 0 3 596.922 9.687 1 30 KKEFHN CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351636 562058817 /nfs/dbraw/zinc/05/88/17/562058817.db2.gz YKUSARKBLWKFGR-UHFFFAOYSA-N 0 3 519.476 5.950 1 30 KKEFHN CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351846 562059347 /nfs/dbraw/zinc/05/93/47/562059347.db2.gz FDFYFTBGFUDWBI-RSYZWFLXSA-N 0 3 523.512 5.306 1 30 KKEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F ZINC000037008923 562061608 /nfs/dbraw/zinc/06/16/08/562061608.db2.gz LZHNXTZICCTVCO-DNVCBOLYSA-N 0 3 633.437 5.838 1 30 KKEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F ZINC000037008924 562061639 /nfs/dbraw/zinc/06/16/39/562061639.db2.gz LZHNXTZICCTVCO-BEFAXECRSA-N 0 3 633.437 5.838 1 30 KKEFHN CCCCCCCCCCCCCCCC[C@@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043100526 562645931 /nfs/dbraw/zinc/64/59/31/562645931.db2.gz OUZBWMKMLDXBMK-UUWRZZSWSA-N 0 3 546.884 8.725 1 30 KKEFHN O=C1C(=Cc2ccc(-c3ccc4ccccc4c3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000043379949 562648154 /nfs/dbraw/zinc/64/81/54/562648154.db2.gz JTTHZULLRRHFEW-VUJLNTCWSA-N 0 3 555.674 6.039 1 30 KKEFHN CCCCCCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043860542 562651027 /nfs/dbraw/zinc/65/10/27/562651027.db2.gz YFHBPESNDAPUOK-OCSYKJHCSA-N 0 3 504.980 7.401 1 30 KKEFHN CCCCCCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000043860540 562651048 /nfs/dbraw/zinc/65/10/48/562651048.db2.gz YFHBPESNDAPUOK-GOTVHDSGSA-N 0 3 504.980 7.401 1 30 KKEFHN CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044387299 562656045 /nfs/dbraw/zinc/65/60/45/562656045.db2.gz IYINYGZMZPUBOK-FPOVZHCZSA-N 0 3 566.058 5.635 1 30 KKEFHN C=CCN1CCC(N(Cc2cccc(Oc3ccccc3)c2)C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000045187679 562658257 /nfs/dbraw/zinc/65/82/57/562658257.db2.gz OBLQTHVPCNRQMM-UHFFFAOYSA-N 0 3 516.685 7.290 1 30 KKEFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C(=C\c4ccc(C#N)cc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1 ZINC000048308951 562663173 /nfs/dbraw/zinc/66/31/73/562663173.db2.gz OGBKECKONKXETF-CPOYULECSA-N 0 3 608.742 6.637 1 30 KKEFHN CCN(CC)CCN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21 ZINC000049605580 562666039 /nfs/dbraw/zinc/66/60/39/562666039.db2.gz ZBBINTWILZSHPZ-UHFFFAOYSA-N 0 3 633.743 6.369 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049637673 562667560 /nfs/dbraw/zinc/66/75/60/562667560.db2.gz UDMWFIDLZCSCDM-HNVYIYNOSA-N 0 3 706.968 8.235 1 30 KKEFHN 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CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529422 562828327 /nfs/dbraw/zinc/82/83/27/562828327.db2.gz NLHDRCOQUOAVMY-AJTFRIOCSA-N 0 3 609.529 7.378 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Cl)cc2C#N)n1 ZINC000138507928 562831965 /nfs/dbraw/zinc/83/19/65/562831965.db2.gz IQDUVXDXDLPJBD-UHFFFAOYSA-N 0 3 560.964 5.389 1 30 KKEFHN CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)OC(C)(C)C)cc3C(=O)N2C1 ZINC000150523177 562843590 /nfs/dbraw/zinc/84/35/90/562843590.db2.gz IDVYHAJEIDSMPG-IZEXYCQBSA-N 0 3 662.938 5.931 1 30 KKEFHN CCN(CCCCCCNC1=C(Br)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC ZINC000150541851 562844239 /nfs/dbraw/zinc/84/42/39/562844239.db2.gz UNBNSDOHDINFJF-UHFFFAOYSA-N 0 3 790.682 7.713 1 30 KKEFHN CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169305195 562853416 /nfs/dbraw/zinc/85/34/16/562853416.db2.gz KOFZHCJRLHGZNO-HRPVRYAYSA-N 0 3 727.917 5.663 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(C#N)ccc21 ZINC000169305773 562853450 /nfs/dbraw/zinc/85/34/50/562853450.db2.gz BSSVREWDZWQWLT-UDKJZQBVSA-N 0 3 657.667 7.753 1 30 KKEFHN CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000198685819 562872841 /nfs/dbraw/zinc/87/28/41/562872841.db2.gz TZEAMANOEIDNTF-IPKWWJLYSA-N 0 3 599.801 5.204 1 30 KKEFHN CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(OC)cc3)N[C@@H](c3ccc(OC)cc3)[C@H]2C)n1 ZINC000253676515 562882787 /nfs/dbraw/zinc/88/27/87/562882787.db2.gz GEYGVQZLVBDNCI-CJBROJISSA-N 0 3 508.644 5.146 1 30 KKEFHN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299859133 562892599 /nfs/dbraw/zinc/89/25/99/562892599.db2.gz HOBSHMLEYMZWNE-SSVRXCMJSA-N 0 3 565.883 8.242 1 30 KKEFHN CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)N[C@H](O)CCCCCCCNc2c3ccc(Cl)cc3nc3c2CCCC3)=C(C)C1=O ZINC000473150190 562901536 /nfs/dbraw/zinc/90/15/36/562901536.db2.gz LEAMHOWDRWFUDD-QTQRRKOQSA-N 0 3 624.222 5.712 1 30 KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000100771543 571813934 /nfs/dbraw/zinc/81/39/34/571813934.db2.gz BZZQDUJJXJCFBF-GLDWVJGKSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN C=C1[C@H](OC(=O)C[C@H](NC)c2ccccc2)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O ZINC000095909765 291895492 /nfs/dbraw/zinc/89/54/92/291895492.db2.gz CMACUXVMRMVDJW-XSPCYDLZSA-N 0 3 759.893 5.733 1 30 biogenic,in-vitro KKEFHN CC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1 ZINC000003979954 561692360 /nfs/dbraw/zinc/69/23/60/561692360.db2.gz JGPFRAZKWWKZBV-AREMUKBSSA-N 0 3 548.062 6.047 1 30 KKEFHN C=CC(C)(C)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2nc(C(=O)OCC=C(C)C)c(C)o2)c(C)o1)C(C)C ZINC000005839078 561699202 /nfs/dbraw/zinc/69/92/02/561699202.db2.gz PFXJYHPNSWNJBP-SFTDATJTSA-N 0 3 512.651 5.312 1 30 KKEFHN CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(Cc5ccc(N(CCC#N)CCC#N)cc5)CC4)n3)ccc21 ZINC000008663611 561706520 /nfs/dbraw/zinc/70/65/20/561706520.db2.gz GIJMNRNXYGNVJO-UHFFFAOYSA-N 0 3 565.831 8.172 1 30 KKEFHN CN(CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCc1ccccc1 ZINC000013821735 561732765 /nfs/dbraw/zinc/73/27/65/561732765.db2.gz OCYIIETVNTZPRR-UHFFFAOYSA-N 0 3 501.761 6.447 1 30 KKEFHN CCCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947448 561744903 /nfs/dbraw/zinc/74/49/03/561744903.db2.gz HRPDJVVNKMLFLZ-UHFFFAOYSA-N 0 3 558.719 7.686 1 30 KKEFHN CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1 ZINC000022447249 561759017 /nfs/dbraw/zinc/75/90/17/561759017.db2.gz AXHWESODWDIJCC-UHFFFAOYSA-N 0 3 592.169 5.803 1 30 KKEFHN CCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl ZINC000023357751 561761530 /nfs/dbraw/zinc/76/15/30/561761530.db2.gz BGVUHUGORDBBDW-UHFFFAOYSA-N 0 3 601.627 6.530 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@@H](C)N(C)[C@@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357810 561761740 /nfs/dbraw/zinc/76/17/40/561761740.db2.gz UZWNDXWGPCUGGI-HDICACEKSA-N 0 3 558.510 5.967 1 30 KKEFHN CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1 ZINC000023357850 561761828 /nfs/dbraw/zinc/76/18/28/561761828.db2.gz PIGBGWFSVCHGQW-UHFFFAOYSA-N 0 3 531.685 7.118 1 30 KKEFHN CCOc1cc(Nc2c3sc(-c4ccc(CN5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357847 561761844 /nfs/dbraw/zinc/76/18/44/561761844.db2.gz AMSBWVVADGVSAJ-UHFFFAOYSA-N 0 3 552.531 7.031 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259552 561775282 /nfs/dbraw/zinc/77/52/82/561775282.db2.gz KSKVAYCSTHFCER-AFSVOGQOSA-N 0 3 727.561 6.730 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263623 561775914 /nfs/dbraw/zinc/77/59/14/561775914.db2.gz IHQOGGCMRWUGRD-BHVANESWSA-N 0 3 602.841 8.330 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267122 561776595 /nfs/dbraw/zinc/77/65/95/561776595.db2.gz NZMGWSPYAYXUTJ-JGCGQSQUSA-N 0 3 546.733 6.856 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273434 561777631 /nfs/dbraw/zinc/77/76/31/561777631.db2.gz FSXYFNIZWAGZKI-UMSFTDKQSA-N 0 3 574.787 7.549 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCN(CC(=O)N2CC[C@@H](N(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026388061 561784901 /nfs/dbraw/zinc/78/49/01/561784901.db2.gz ZCXLYGVZLHNYBD-AOFYLMAESA-N 0 3 740.617 6.504 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(c3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400888 561788320 /nfs/dbraw/zinc/78/83/20/561788320.db2.gz JHELCNUBUCOOEC-MXJFGAHCSA-N 0 3 720.529 7.740 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401797 561788507 /nfs/dbraw/zinc/78/85/07/561788507.db2.gz KSZGGGOZKNJLSY-RBUJZUCOSA-N 0 3 728.549 6.388 1 30 KKEFHN C=C(C)c1cc2ccccc2c(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026659342 561810052 /nfs/dbraw/zinc/81/00/52/561810052.db2.gz WJRMKNHQRABISX-GGPUOWEFSA-N 0 3 647.712 9.043 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cc(C#N)ccc21 ZINC000026660304 561810141 /nfs/dbraw/zinc/81/01/41/561810141.db2.gz USEIMPUKCVOCDC-HOHRNCFUSA-N 0 3 632.657 7.881 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccc(C#N)cc21 ZINC000026669849 561812023 /nfs/dbraw/zinc/81/20/23/561812023.db2.gz OOQKEKFHYLJOKL-KPRDSAADSA-N 0 3 632.657 7.881 1 30 KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccccc2)CC1 ZINC000026834158 561823750 /nfs/dbraw/zinc/82/37/50/561823750.db2.gz MCXBRDHNYBIKSB-LJAQVGFWSA-N 0 3 595.704 5.711 1 30 KKEFHN C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@@H](CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 ZINC000026840555 561825715 /nfs/dbraw/zinc/82/57/15/561825715.db2.gz NFDWHZURYHOESQ-WHMAPKLYSA-N 0 3 668.238 6.747 1 30 KKEFHN CCN(CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083151 561835562 /nfs/dbraw/zinc/83/55/62/561835562.db2.gz HLSOCNWUFYVZPH-ZWGGWCRMSA-N 0 3 550.914 5.811 1 30 KKEFHN CCN(CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083463 561835599 /nfs/dbraw/zinc/83/55/99/561835599.db2.gz QLGNAOOIOKVGLZ-AZHGUNPVSA-N 0 3 532.943 7.375 1 30 KKEFHN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CCC(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110007 561841407 /nfs/dbraw/zinc/84/14/07/561841407.db2.gz WRGOVJUBIUQBCN-LJAQVGFWSA-N 0 3 569.702 7.021 1 30 KKEFHN CCN(CC)CCN1C(=O)[C@](O)(c2cc3ccccc3cc2Cl)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F ZINC000027523201 561864926 /nfs/dbraw/zinc/86/49/26/561864926.db2.gz YTWYTEJAXXDTOJ-XIFFEERXSA-N 0 3 642.118 5.427 1 30 KKEFHN CN(C/C(=N\OCCCO)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896505 561890285 /nfs/dbraw/zinc/89/02/85/561890285.db2.gz CTPXPFZFOWJXMU-XJTOAHIYSA-N 0 3 686.508 6.778 1 30 KKEFHN CN(C/C(=N\OCCCn1cncn1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027897794 561890583 /nfs/dbraw/zinc/89/05/83/561890583.db2.gz DHWCQNWUMKKLBS-TUKBHCTESA-N 0 3 737.560 7.077 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028119414 561904227 /nfs/dbraw/zinc/90/42/27/561904227.db2.gz VDXVVMLTFUWAMZ-VMPITWQZSA-N 0 3 562.095 6.599 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028121390 561904529 /nfs/dbraw/zinc/90/45/29/561904529.db2.gz XRZUOLFZBNANGA-RMKNXTFCSA-N 0 3 590.511 7.191 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028123323 561904608 /nfs/dbraw/zinc/90/46/08/561904608.db2.gz YGQSKEDKNOJYBW-JXMROGBWSA-N 0 3 570.093 6.846 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C[C@H](C)O)C[C@H](C)O ZINC000028126658 561905087 /nfs/dbraw/zinc/90/50/87/561905087.db2.gz BCVLPPYKGAHAMX-KECQNRJXSA-N 0 3 644.172 6.039 1 30 KKEFHN CCOc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1CN(CC)CC ZINC000028257063 561911606 /nfs/dbraw/zinc/91/16/06/561911606.db2.gz AHWWNDRAEQVHRA-UHFFFAOYSA-N 0 3 570.447 6.845 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1OC ZINC000028257726 561911753 /nfs/dbraw/zinc/91/17/53/561911753.db2.gz CXCWLFUYTJMTKU-UHFFFAOYSA-N 0 3 555.527 6.167 1 30 KKEFHN C[C@H]1CCCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649873 561945660 /nfs/dbraw/zinc/94/56/60/561945660.db2.gz LCXMUFWBRWQQGK-WWSYRUKPSA-N 0 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ZINC000029319383 562012942 /nfs/dbraw/zinc/01/29/42/562012942.db2.gz CCKVLAJDRSTYTD-HUTPAALHSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029319255 562012946 /nfs/dbraw/zinc/01/29/46/562012946.db2.gz DZZFECWWEATTLL-WGVUKQEXSA-N 0 3 743.001 8.859 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029319255 562012949 /nfs/dbraw/zinc/01/29/49/562012949.db2.gz DZZFECWWEATTLL-WGVUKQEXSA-N 0 3 743.001 8.859 1 30 KKEFHN CCCCCCCCN1CCN(c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000034801609 562041231 /nfs/dbraw/zinc/04/12/31/562041231.db2.gz SNWNTDPDTKRCGC-HKBQPEDESA-N 0 3 593.794 5.351 1 30 KKEFHN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1 ZINC000034802550 562042119 /nfs/dbraw/zinc/04/21/19/562042119.db2.gz NSIRSTDMOKGKBU-HHHXNRCGSA-N 0 3 529.754 6.167 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1cccc(C#N)c1 ZINC000036184722 562050260 /nfs/dbraw/zinc/05/02/60/562050260.db2.gz IIHFOQZSZDWGAY-XMMPIXPASA-N 0 3 515.702 5.849 1 30 KKEFHN CN1CCN(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 562058560 /nfs/dbraw/zinc/05/85/60/562058560.db2.gz TYOANFVHNMSYDC-KODFZCBSSA-N 0 3 561.599 5.447 1 30 KKEFHN N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(Cc3ccoc3)CC2)c1 ZINC000036351665 562058948 /nfs/dbraw/zinc/05/89/48/562058948.db2.gz JVVMIIGHIKREBX-UHFFFAOYSA-N 0 3 585.535 7.113 1 30 KKEFHN CC1=C(CCCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c([O-])cccc2C1=O ZINC000037858541 562062036 /nfs/dbraw/zinc/06/20/36/562062036.db2.gz OASOGXTYMQCQFH-UHFFFAOYSA-N 0 3 699.845 5.692 1 30 KKEFHN N[C@@H](Cn1c(=O)c(-c2cccc(OCC(F)(F)F)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000036331609 562056672 /nfs/dbraw/zinc/05/66/72/562056672.db2.gz OEDJOULJFVDPNS-QFIPXVFZSA-N 0 3 599.478 5.663 1 30 KKEFHN C[C@@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc43)ccc21 ZINC000042804614 562088885 /nfs/dbraw/zinc/08/88/85/562088885.db2.gz OMNUQQMMTVDCHE-HQCZVFHSSA-N 0 3 611.703 5.084 1 30 KKEFHN CCCCCCCCCCCCN1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000043100108 562645890 /nfs/dbraw/zinc/64/58/90/562645890.db2.gz JKZJNAOGFYCHQT-UHFFFAOYSA-N 0 3 524.838 8.063 1 30 KKEFHN CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCC(=O)OCc1ccccc1 ZINC000043328047 562647850 /nfs/dbraw/zinc/64/78/50/562647850.db2.gz GKVLRYZVOFSXSK-IZLXSDGUSA-N 0 3 529.766 5.646 1 30 KKEFHN CCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000043335229 562647869 /nfs/dbraw/zinc/64/78/69/562647869.db2.gz CKWCSSQWWSHMHS-UHFFFAOYSA-N 0 3 546.693 6.743 1 30 KKEFHN 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/nfs/dbraw/zinc/66/79/43/562667943.db2.gz PDWYECOMOGPTIC-QIHHDGGMSA-N 0 3 663.899 8.298 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(C)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049649404 562667944 /nfs/dbraw/zinc/66/79/44/562667944.db2.gz PDWYECOMOGPTIC-QIHHDGGMSA-N 0 3 663.899 8.298 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049672584 562668297 /nfs/dbraw/zinc/66/82/97/562668297.db2.gz MSEBBBPUVBBDDV-QEKQZDEJSA-N 0 3 706.968 8.187 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049672584 562668298 /nfs/dbraw/zinc/66/82/98/562668298.db2.gz MSEBBBPUVBBDDV-QEKQZDEJSA-N 0 3 706.968 8.187 1 30 KKEFHN 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ZINC000049803979 562686302 /nfs/dbraw/zinc/68/63/02/562686302.db2.gz GUDJKCDIQJEMIN-UHILZXIVSA-N 0 3 720.995 8.623 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049803979 562686303 /nfs/dbraw/zinc/68/63/03/562686303.db2.gz GUDJKCDIQJEMIN-UHILZXIVSA-N 0 3 720.995 8.623 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049803982 562686313 /nfs/dbraw/zinc/68/63/13/562686313.db2.gz GUDJKCDIQJEMIN-PVOITLHXSA-N 0 3 720.995 8.623 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049803982 562686314 /nfs/dbraw/zinc/68/63/14/562686314.db2.gz GUDJKCDIQJEMIN-PVOITLHXSA-N 0 3 720.995 8.623 1 30 KKEFHN 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/nfs/dbraw/zinc/68/67/38/562686738.db2.gz CCSOCDRVTGAGPV-HKJFWURASA-N 0 3 710.931 8.142 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863735 562689166 /nfs/dbraw/zinc/68/91/66/562689166.db2.gz HCFDFHBWDHKXKR-IPXCGRRKSA-N 0 3 706.968 8.364 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863735 562689167 /nfs/dbraw/zinc/68/91/67/562689167.db2.gz HCFDFHBWDHKXKR-IPXCGRRKSA-N 0 3 706.968 8.364 1 30 KKEFHN C=CCC(=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C)C(N)=O ZINC000049863772 562689223 /nfs/dbraw/zinc/68/92/23/562689223.db2.gz BNQFVNDAMITWSQ-JRHHATFTSA-N 0 3 704.952 8.140 1 30 KKEFHN 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7.952 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073222356 562736377 /nfs/dbraw/zinc/73/63/77/562736377.db2.gz DMPYIDWDIPMNMX-UHFFFAOYSA-N 0 3 539.639 6.137 1 30 KKEFHN C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(C#N)cc2)CC1 ZINC000082154121 562740311 /nfs/dbraw/zinc/74/03/11/562740311.db2.gz DHSQGXFCXJFINF-OAQYLSRUSA-N 0 3 536.507 5.940 1 30 KKEFHN CCCCCC[C@@H](CN1CCC(COc2ccc(/C(=N\OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O ZINC000084759562 562752988 /nfs/dbraw/zinc/75/29/88/562752988.db2.gz VOEJKZSCBPKDQB-XWTGAQIZSA-N 0 3 564.554 6.917 1 30 KKEFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 ZINC000095535735 562753818 /nfs/dbraw/zinc/75/38/18/562753818.db2.gz PNMMECGLBBLQDQ-VHNZTDDISA-N 0 3 756.872 6.504 1 30 KKEFHN CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c3ccccc3n(CC(=O)NCCOC)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095541928 562756413 /nfs/dbraw/zinc/75/64/13/562756413.db2.gz AXBSORLKLUGMEI-OUADDPIDSA-N 0 3 806.619 7.155 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544910 562757990 /nfs/dbraw/zinc/75/79/90/562757990.db2.gz KKBQYISZBOGNCU-DHUJRADRSA-N 0 3 796.991 7.941 1 30 KKEFHN CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)OC)cc1 ZINC000095545804 562758294 /nfs/dbraw/zinc/75/82/94/562758294.db2.gz ASMJHEHZBJEYEK-FSEITFBQSA-N 0 3 752.917 5.103 1 30 KKEFHN CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)cc1 ZINC000095545804 562758295 /nfs/dbraw/zinc/75/82/95/562758295.db2.gz ASMJHEHZBJEYEK-FSEITFBQSA-N 0 3 752.917 5.103 1 30 KKEFHN CCCCCCCCCC[N+](C)(C)CCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095560840 562763200 /nfs/dbraw/zinc/76/32/00/562763200.db2.gz SZRXDGRKOMGOSM-UHFFFAOYSA-O 0 3 510.695 6.558 1 30 KKEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 ZINC000095586590 562774043 /nfs/dbraw/zinc/77/40/43/562774043.db2.gz AILPIHZZISVMTB-QEGZUFBXSA-N 0 3 579.647 5.565 1 30 KKEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587579 562774382 /nfs/dbraw/zinc/77/43/82/562774382.db2.gz UKJSHSBQBOLBRO-QVLSZIRFSA-N 0 3 685.800 5.045 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095611968 562785214 /nfs/dbraw/zinc/78/52/14/562785214.db2.gz WEKRCGPVRZAJPE-ICCILUMWSA-N 0 3 785.042 7.896 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)N4CCN(c5ccccn5)CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095611968 562785215 /nfs/dbraw/zinc/78/52/15/562785215.db2.gz WEKRCGPVRZAJPE-ICCILUMWSA-N 0 3 785.042 7.896 1 30 KKEFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3ncccc3c2)[C@H](C)[C@@H]2OC(=O)O[C@@]21C ZINC000095615433 562787297 /nfs/dbraw/zinc/78/72/97/562787297.db2.gz AJFBQBSZLCNPFQ-NZTDLYSZSA-N 0 3 795.971 5.970 1 30 KKEFHN Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)c(C#N)c3)nc12 ZINC000096167736 562790516 /nfs/dbraw/zinc/79/05/16/562790516.db2.gz XWXMQNBOTXZAPL-UHFFFAOYSA-N 0 3 519.436 6.397 1 30 KKEFHN C=CCc1cccc(C[C@H](NC(=O)c2cc(N3CCCC3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096273407 562794456 /nfs/dbraw/zinc/79/44/56/562794456.db2.gz QNIIVMQBRZCEHX-IXQHYERASA-N 0 3 650.864 5.664 1 30 KKEFHN CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(C)(=O)=O ZINC000096302140 562796301 /nfs/dbraw/zinc/79/63/01/562796301.db2.gz XUWHUZSSFRJMRF-PSXMRANNSA-N 0 3 846.541 7.951 1 30 KKEFHN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(CC1CCCCC1)C2 ZINC000096913670 562800333 /nfs/dbraw/zinc/80/03/33/562800333.db2.gz GXJRZHPIKCATRC-UHFFFAOYSA-N 0 3 597.590 5.138 1 30 KKEFHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1 ZINC000100068886 562806560 /nfs/dbraw/zinc/80/65/60/562806560.db2.gz ZQZXUEWGYNOIRY-UHFFFAOYSA-N 0 3 574.814 5.040 1 30 KKEFHN CC[C@@H]1C(=[NH+]CCCN(C)C)c2c(=O)c3cc(Cl)ccc3[n-]c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886856 562808425 /nfs/dbraw/zinc/80/84/25/562808425.db2.gz IFJMXMYNZQINMI-XJQUIQATSA-N 0 3 503.996 6.720 1 30 KKEFHN CC[C@H]1C(=[NH+]CCCN(C)C)c2c(=O)c3cc(Cl)ccc3[n-]c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886855 562808431 /nfs/dbraw/zinc/80/84/31/562808431.db2.gz IFJMXMYNZQINMI-TUWFXHLZSA-N 0 3 503.996 6.720 1 30 KKEFHN CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1 ZINC000101149233 562809513 /nfs/dbraw/zinc/80/95/13/562809513.db2.gz YKCMZUSFFWAFBL-UHFFFAOYSA-N 0 3 552.760 5.436 1 30 KKEFHN O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944639 562813689 /nfs/dbraw/zinc/81/36/89/562813689.db2.gz OELAZIOOJNXHDH-RWMTUNIVSA-N 0 3 527.882 5.677 1 30 KKEFHN COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2/N=C2/CCCCN2C)ccc1OCCN1CCCC1 ZINC000103001073 562814003 /nfs/dbraw/zinc/81/40/03/562814003.db2.gz WQSLOQNEFVRBIN-MDVFONAFSA-N 0 3 567.155 6.950 1 30 KKEFHN C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@@H](c2ccc(Br)cc2)N[C@@H]1c1ccc(Br)cc1 ZINC000103173851 562815019 /nfs/dbraw/zinc/81/50/19/562815019.db2.gz LPYGEVVDKMRJEY-WYWPJXIQSA-N 0 3 570.354 7.701 1 30 KKEFHN COC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C#N)cc4C)ccc3[N+](=O)[O-])CC2)cc1 ZINC000103230409 562818183 /nfs/dbraw/zinc/81/81/83/562818183.db2.gz CFWFYZURJXETHI-UHFFFAOYSA-N 0 3 514.582 5.739 1 30 KKEFHN COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccc(Cl)cc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248544 562820035 /nfs/dbraw/zinc/82/00/35/562820035.db2.gz HMSFDXCISPMZNG-LKUDQCMESA-N 0 3 597.155 8.486 1 30 KKEFHN Cc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248556 562820106 /nfs/dbraw/zinc/82/01/06/562820106.db2.gz ACPMTDPDLGKXAK-HPNDGRJYSA-N 0 3 546.711 8.132 1 30 KKEFHN C[C@@H]1/C(=N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2C)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000103272479 562823085 /nfs/dbraw/zinc/82/30/85/562823085.db2.gz BDJHNEWIQASWSP-DZQQWFCUSA-N 0 3 526.728 8.007 1 30 KKEFHN CCCCCCCCCCCC[NH2+][C@H](CC(=O)N[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 ZINC000103293914 562824388 /nfs/dbraw/zinc/82/43/88/562824388.db2.gz ZJJAAVQLTPMBHT-TWHDSSIESA-N 0 3 520.711 5.223 1 30 KKEFHN CN1CCN(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 562826333 /nfs/dbraw/zinc/82/63/33/562826333.db2.gz QXIJKQBZACKAMG-YIOBJHAYSA-N 0 3 543.609 5.308 1 30 KKEFHN C[C@H](CNC(=N)c1cccc(C(=N)NC[C@@H](C)Oc2cccc(C3CCCCC3)c2)n1)Oc1cccc(C2CCCCC2)c1 ZINC000138561126 562832039 /nfs/dbraw/zinc/83/20/39/562832039.db2.gz ZDBRQEJTXFFMQB-KAYWLYCHSA-N 0 3 595.832 7.523 1 30 KKEFHN COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000162689892 562849270 /nfs/dbraw/zinc/84/92/70/562849270.db2.gz VHQVJYKYAGBACO-UDKJZQBVSA-N 0 3 662.683 7.890 1 30 KKEFHN CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C#N)cc4)cc3)CC2)c1 ZINC000169321672 562856705 /nfs/dbraw/zinc/85/67/05/562856705.db2.gz PUYOHXNYDSBKOM-UHFFFAOYSA-N 0 3 553.666 6.466 1 30 KKEFHN CC(C)(C)C[NH+]1CCC2(CN(c3ccccc3Nc3nnc(-c4ccc(C(C)(C)C)cc4)s3)c3c2c(C#N)ccc3[O-])CC1 ZINC000169347488 562861961 /nfs/dbraw/zinc/86/19/61/562861961.db2.gz PFXQKDDRXQXILN-UHFFFAOYSA-N 0 3 606.840 8.355 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12 ZINC000169359348 562864058 /nfs/dbraw/zinc/86/40/58/562864058.db2.gz ITIBCWNNJDPPDF-AQSZECPKSA-N 0 3 657.667 7.753 1 30 KKEFHN CCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1 ZINC000224829032 562880581 /nfs/dbraw/zinc/88/05/81/562880581.db2.gz VGQHGZLUKWDTFT-UHFFFAOYSA-N 0 3 580.810 7.874 1 30 KKEFHN Cn1cccc2ccc(=NC([O-])=C3C=CC(=NC(=O)c4ccc(C(=O)Nc5ccc6ccc[n+](C)c6c5)cc4)C=C3)cc1-2 ZINC000377848860 562896437 /nfs/dbraw/zinc/89/64/37/562896437.db2.gz VLJNBHOYBRDZRG-UHFFFAOYSA-O 0 3 566.641 5.438 1 30 KKEFHN CCCCCCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc([O-])cc2)cc1 ZINC000473127267 562899821 /nfs/dbraw/zinc/89/98/21/562899821.db2.gz VMDKGVROYULQNK-MRNGAQBPSA-N 0 3 583.901 11.211 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(Cc5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473247511 562904972 /nfs/dbraw/zinc/90/49/72/562904972.db2.gz DUESVKHRCXGTCB-AVLPFNLUSA-N 0 3 631.836 7.647 1 30 KKEFHN C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CCN(C)C)c1cccc(Br)c1 ZINC000653697851 562907157 /nfs/dbraw/zinc/90/71/57/562907157.db2.gz VBVMGRCNUWHODZ-PSXMRANNSA-N 0 3 638.606 7.647 1 30 KKEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(-n3cccc3)cc2)C1 ZINC000653708508 562907956 /nfs/dbraw/zinc/90/79/56/562907956.db2.gz SPHDJSUNQKQRDK-UHFFFAOYSA-N 0 3 638.900 5.700 1 30 KKEFHN CN(C)CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000653725335 562909048 /nfs/dbraw/zinc/90/90/48/562909048.db2.gz CETWLPWQNRYATO-JYVVQSDUSA-N 0 3 541.817 6.433 1 30 KKEFHN CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc(=O)c2c3CCCC2)c1 ZINC000653825386 562914392 /nfs/dbraw/zinc/91/43/92/562914392.db2.gz HAZCMESEHYLZER-UHFFFAOYSA-N 0 3 534.697 6.632 1 30 KKEFHN CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](CO)C[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631867 565165345 /nfs/dbraw/zinc/16/53/45/565165345.db2.gz MFMXAAXVCQSZOV-XFYFSFOGSA-N 0 3 612.791 5.241 1 30 biogenic,in-vitro KKEFHN COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC3=C[C@@]4(C=CC3=O)C[C@@H]3c5c4c(OC)c(OC)cc5CCN3C)cc1)N(C)CC2 ZINC000086033245 565171399 /nfs/dbraw/zinc/17/13/99/565171399.db2.gz IAFYZOROUCWFHK-CZVCVAAJSA-N 0 3 622.762 5.765 1 30 biogenic,in-vitro KKEFHN CC[C@@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000100772940 571816856 /nfs/dbraw/zinc/81/68/56/571816856.db2.gz ULQXKOIGVXLOOC-ZGTBNURHSA-N 0 3 500.684 5.703 1 30 endogenous,in-man KKEFHN CCN(CC)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000003802099 561682521 /nfs/dbraw/zinc/68/25/21/561682521.db2.gz KVSOOFXOEDQCJD-SANMLTNESA-N 0 3 504.186 6.732 1 30 KKEFHN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003510 561700970 /nfs/dbraw/zinc/70/09/70/561700970.db2.gz BPCKUGLTPMPMRZ-UHFFFAOYSA-N 0 3 587.852 5.217 1 30 KKEFHN CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3[O-])CC2)CC1 ZINC000013474988 561714618 /nfs/dbraw/zinc/71/46/18/561714618.db2.gz JLFLNZCJUVHUGI-XLVZBRSZSA-N 0 3 528.491 5.221 1 30 KKEFHN COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000013802266 561730768 /nfs/dbraw/zinc/73/07/68/561730768.db2.gz 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1 30 KKEFHN COc1cc(Nc2c3sc(-c4ccc(CN5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023254504 561761493 /nfs/dbraw/zinc/76/14/93/561761493.db2.gz QSECCHMWSVTBKZ-UHFFFAOYSA-N 0 3 538.504 6.641 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260635 561775461 /nfs/dbraw/zinc/77/54/61/561775461.db2.gz JRRLDSSCWZFHKN-YTTGMZPUSA-N 0 3 552.781 7.124 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(OCCn4ccnc4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268859 561776868 /nfs/dbraw/zinc/77/68/68/561776868.db2.gz JYVYPARRHJQKSC-BHVANESWSA-N 0 3 632.871 7.391 1 30 KKEFHN COc1ccc2c(c1)CCN(CCCCC[C@](C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2 ZINC000026271117 561777268 /nfs/dbraw/zinc/77/72/68/561777268.db2.gz BXWPPPDTLKICES-JGCGQSQUSA-N 0 3 530.734 7.151 1 30 KKEFHN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CCCCC[C@](C#N)(Sc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026273071 561777654 /nfs/dbraw/zinc/77/76/54/561777654.db2.gz FFKSKSAQGOOCPQ-OFGIETDASA-N 0 3 710.937 8.960 1 30 KKEFHN 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562705211 /nfs/dbraw/zinc/70/52/11/562705211.db2.gz DSVBYGCIHQONRH-IWWDMWQNSA-N 0 3 586.123 6.116 1 30 KKEFHN Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073961 562709576 /nfs/dbraw/zinc/70/95/76/562709576.db2.gz DEVSGOOMIYSMNC-OUPRXKBMSA-N 0 3 545.543 7.196 1 30 KKEFHN FC(F)(F)c1ccc(C(F)(F)F)c(CN[C@H]2CCCC[C@@H]2NCc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074806 562709881 /nfs/dbraw/zinc/70/98/81/562709881.db2.gz ZUGYVWUZHPCOAF-PMACEKPBSA-N 0 3 566.430 7.952 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073239742 562736812 /nfs/dbraw/zinc/73/68/12/562736812.db2.gz QXGQSDPSWOLIIF-UHFFFAOYSA-N 0 3 538.651 6.742 1 30 KKEFHN C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CCN(C)CC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164895 562741311 /nfs/dbraw/zinc/74/13/11/562741311.db2.gz OJQZXWZEAZCJHU-MQSNAJSOSA-N 0 3 649.873 5.201 1 30 KKEFHN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN(C)C ZINC000084596324 562743662 /nfs/dbraw/zinc/74/36/62/562743662.db2.gz LYJNKBYQMZPMHT-QUCCMNQESA-N 0 3 668.565 6.096 1 30 KKEFHN CCCCCCC[C@@H](OC(N)=O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 ZINC000084759179 562752805 /nfs/dbraw/zinc/75/28/05/562752805.db2.gz BHIKKFCVIBCSOD-MGBGTMOVSA-N 0 3 591.192 8.359 1 30 KKEFHN CCOC(=O)[C@@H](Cc1ccc(O)cc1)N1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000095541933 562756406 /nfs/dbraw/zinc/75/64/06/562756406.db2.gz OFUFYXNPWNFQBY-MOYQKVPZSA-N 0 3 835.657 8.021 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544837 562757910 /nfs/dbraw/zinc/75/79/10/562757910.db2.gz MWQLXEGHOOUBPU-DHUJRADRSA-N 0 3 779.001 7.802 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544922 562757988 /nfs/dbraw/zinc/75/79/88/562757988.db2.gz YIZHZCXDMHQFLC-PGUFJCEWSA-N 0 3 813.446 8.455 1 30 KKEFHN O=S(=O)(N=C(NCCCCCCCNc1c2ccccc2nc2c1CCCC2)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 ZINC000095548958 562759615 /nfs/dbraw/zinc/75/96/15/562759615.db2.gz REGUYCWTBDAZDP-QNGWXLTQSA-N 0 3 767.827 9.621 1 30 KKEFHN N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000095591643 562775718 /nfs/dbraw/zinc/77/57/18/562775718.db2.gz PPYGTMVNRQMKFB-UHFFFAOYSA-N 0 3 615.825 10.245 1 30 KKEFHN CN(C/C(=N\OC(F)F)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095607602 562782913 /nfs/dbraw/zinc/78/29/13/562782913.db2.gz FELFRZJBPKZKAO-DWNHRUNVSA-N 0 3 678.435 7.618 1 30 KKEFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612285 562785366 /nfs/dbraw/zinc/78/53/66/562785366.db2.gz XZEXMUXIFMQRGK-GPCVZFJPSA-N 0 3 806.973 5.185 1 30 KKEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2Cl)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095613133 562786098 /nfs/dbraw/zinc/78/60/98/562786098.db2.gz GHOUXMRTWPDOAW-YAENGKGJSA-N 0 3 780.352 5.310 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 ZINC000096302138 562796297 /nfs/dbraw/zinc/79/62/97/562796297.db2.gz IGAMPBMZUPINSL-DIPNUNPCSA-N 0 3 768.449 8.547 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302142 562796312 /nfs/dbraw/zinc/79/63/12/562796312.db2.gz IBLRHIQQGLQOIC-PGUFJCEWSA-N 0 3 817.478 8.616 1 30 KKEFHN C=CCc1cccc(C[C@H](NC(=O)c2cc(Br)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1 ZINC000096914822 562800849 /nfs/dbraw/zinc/80/08/49/562800849.db2.gz PEQBGUDOXPVUBM-OWHBQTKESA-N 0 3 660.653 5.826 1 30 KKEFHN C[C@@H]1/C(=N\CCCN(C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(Cl)cc1Cl ZINC000100884432 562808398 /nfs/dbraw/zinc/80/83/98/562808398.db2.gz HWFIHJYSLNQOAT-ZWEAPURASA-N 0 3 506.861 5.916 1 30 KKEFHN C[C@@H]1/C(=N\CCCN(C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884439 562808428 /nfs/dbraw/zinc/80/84/28/562808428.db2.gz HWFIHJYSLNQOAT-DRZASHEJSA-N 0 3 506.861 5.916 1 30 KKEFHN CN1CCc2nc(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1 ZINC000150234209 562842976 /nfs/dbraw/zinc/84/29/76/562842976.db2.gz GCUBLYPDUFRIRD-UHFFFAOYSA-N 0 3 511.645 5.347 1 30 KKEFHN CCCCCCCCn1cc[n+](Cc2cc3ccccc3c(-c3c([O-])c(C[n+]4ccn(CCCCCCCC)c4)cc4ccccc43)c2[O-])c1 ZINC000150523743 562843637 /nfs/dbraw/zinc/84/36/37/562843637.db2.gz QBDXHCBKIDCNRJ-UHFFFAOYSA-P 0 3 672.958 10.067 1 30 KKEFHN CCCCCCCCCCCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000169331388 562859002 /nfs/dbraw/zinc/85/90/02/562859002.db2.gz ALPIYGLFYCLPRY-UHFFFAOYSA-N 0 3 544.828 8.669 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c2ccccc2cc(C#N)c1-c1ccccc1 ZINC000169360021 562864098 /nfs/dbraw/zinc/86/40/98/562864098.db2.gz JGLJNFCHLBYJNG-ZSFUNLSLSA-N 0 3 708.755 9.548 1 30 KKEFHN C[C@@H]1/C(=N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2C)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000299846967 562889756 /nfs/dbraw/zinc/88/97/56/562889756.db2.gz BDJHNEWIQASWSP-WDHFMPTMSA-N 0 3 526.728 8.007 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473248430 562905035 /nfs/dbraw/zinc/90/50/35/562905035.db2.gz NZJNFVRPSDCMNG-AETRBLLXSA-N 0 3 725.924 9.376 1 30 KKEFHN COc1cc2c(cc(C#N)n2Cc2cn[nH]c2)c(C)c1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000584905137 562905845 /nfs/dbraw/zinc/90/58/45/562905845.db2.gz LKCQRPVERQDLKW-UHFFFAOYSA-N 0 3 594.667 5.787 1 30 in-vitro KKEFHN C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@](O)(CCN(C)C)c1ccc(Br)cc1 ZINC000653697841 562907130 /nfs/dbraw/zinc/90/71/30/562907130.db2.gz TXZGGVBUNOVBHL-BHVANESWSA-N 0 3 638.606 7.647 1 30 KKEFHN C=CCCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCCC=C)[C@](O)(CCN(C)C)c1ccc(Br)cc1 ZINC000653699601 562907271 /nfs/dbraw/zinc/90/72/71/562907271.db2.gz KNMXVWXMVVIKDE-LHEWISCISA-N 0 3 666.660 8.427 1 30 KKEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](NCc1cccc(Cl)c1)C1=CCOC1=O ZINC000653755696 562910962 /nfs/dbraw/zinc/91/09/62/562910962.db2.gz UJFHXFTZNSDRCQ-HIEKICFDSA-N 0 3 558.115 5.555 1 30 KKEFHN CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C[C@H](c4ccccc4)N(C)C)CC[C@@]3(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085530994 291906842 /nfs/dbraw/zinc/90/68/42/291906842.db2.gz WECXFEYIUJGNQW-MIDOKUHBSA-N 0 3 774.908 5.568 1 30 biogenic,in-vitro KKEFHN CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000003940200 561689226 /nfs/dbraw/zinc/68/92/26/561689226.db2.gz UITMLIVWRRGLLR-SUFYPKAWSA-N 0 3 713.534 6.388 1 30 in-vitro KKEFHN Cn1cncc1[C@@](C)(N)c1ccc(C#N)c(Oc2cccc([C@]3(CCC4CC4)CCCCN(C)C3=O)c2)c1 ZINC000013523583 561717191 /nfs/dbraw/zinc/71/71/91/561717191.db2.gz KVTUJRZUQCULNT-IOWSJCHKSA-N 0 3 511.670 5.377 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OC[C@H]4CCCN(C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559849 561719712 /nfs/dbraw/zinc/71/97/12/561719712.db2.gz MXWHSGSOZDOVLL-HNNXBMFYSA-N 0 3 501.414 5.895 1 30 KKEFHN C=CCNc1nc(NCC=C)nc(N2CCC(N(CC=C)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650780 561723043 /nfs/dbraw/zinc/72/30/43/561723043.db2.gz PFCBRVSMTGOLRZ-UHFFFAOYSA-N 0 3 531.655 5.592 1 30 KKEFHN CN(CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCCc1ccccc1 ZINC000013821757 561732806 /nfs/dbraw/zinc/73/28/06/561732806.db2.gz UUHSSHIQMFUOBM-UHFFFAOYSA-N 0 3 529.771 6.943 1 30 KKEFHN COc1cc(Nc2c3sc(-c4ccc(CN5CCSCC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945292 561742962 /nfs/dbraw/zinc/74/29/62/561742962.db2.gz WPFRINOXSDZULV-UHFFFAOYSA-N 0 3 541.529 7.443 1 30 KKEFHN CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=S)Nc4ccccc4)nc3n2)CC1 ZINC000023357803 561761748 /nfs/dbraw/zinc/76/17/48/561761748.db2.gz CLLXIPCIRWZDST-UHFFFAOYSA-N 0 3 581.577 6.077 1 30 KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026394492 561786575 /nfs/dbraw/zinc/78/65/75/561786575.db2.gz BZWOCMMJHXYQGW-SZNSTGBYSA-N 0 3 662.502 8.546 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400024 561788086 /nfs/dbraw/zinc/78/80/86/561788086.db2.gz UZIMPODCTDOSBR-ZYKAFZOCSA-N 0 3 700.495 5.626 1 30 KKEFHN CCN(CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027089129 561836929 /nfs/dbraw/zinc/83/69/29/561836929.db2.gz ACSYANGSAFFAGW-VFOIEQTOSA-N 0 3 532.050 7.087 1 30 KKEFHN O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000027186012 561842533 /nfs/dbraw/zinc/84/25/33/561842533.db2.gz VOALNYMYZLUFTA-HKMCIKGESA-N 0 3 529.636 5.525 1 30 KKEFHN COC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c4ccccc4cc(C#N)c3OC)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000027313044 561851055 /nfs/dbraw/zinc/85/10/55/561851055.db2.gz XDRRFUWWCAQHOO-ZSCVHBGBSA-N 0 3 720.719 7.676 1 30 KKEFHN COC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c4ccccc4cc(C#N)c3OC)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1 ZINC000027313052 561851082 /nfs/dbraw/zinc/85/10/82/561851082.db2.gz XDRRFUWWCAQHOO-PNOVGVJISA-N 0 3 720.719 7.676 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(C(N)=O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027314772 561851399 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C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NCc4ccco4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029319114 562012933 /nfs/dbraw/zinc/01/29/33/562012933.db2.gz KHDRUYNKMGWMPD-ZGJGRGFASA-N 0 3 732.962 8.452 1 30 KKEFHN CN(CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1)CCCc1ccccc1 ZINC000029344335 562016015 /nfs/dbraw/zinc/01/60/15/562016015.db2.gz QZVLHDOTWLFXEP-JGCGQSQUSA-N 0 3 580.284 7.955 1 30 KKEFHN CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000036221254 562051460 /nfs/dbraw/zinc/05/14/60/562051460.db2.gz PBMMLHKLSNPEHF-ZLFJBEIYSA-N 0 3 555.719 5.273 1 30 KKEFHN CN1CCN(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 562058528 /nfs/dbraw/zinc/05/85/28/562058528.db2.gz QXIJKQBZACKAMG-OROMBRFGSA-N 0 3 543.609 5.308 1 30 KKEFHN CCN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351696 562059009 /nfs/dbraw/zinc/05/90/09/562059009.db2.gz WGWXPLYSSPRLBQ-UHFFFAOYSA-N 0 3 533.503 6.340 1 30 KKEFHN CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4ccccc4)cc3)cc2)n1 ZINC000038152980 562067585 /nfs/dbraw/zinc/06/75/85/562067585.db2.gz GQJNHLVQRZFRES-XIFFEERXSA-N 0 3 605.870 7.303 1 30 KKEFHN CCCCCCCCc1csc(CCc2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4ccccc4)cc3)cc2)n1 ZINC000038152982 562067593 /nfs/dbraw/zinc/06/75/93/562067593.db2.gz DBFJLILKGHGCCW-UMSFTDKQSA-N 0 3 619.897 7.498 1 30 KKEFHN N#Cc1c[n-]c(=O)c(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157855 562069587 /nfs/dbraw/zinc/06/95/87/562069587.db2.gz IMMIYXMQLAQCFS-UHFFFAOYSA-N 0 3 547.556 6.255 1 30 KKEFHN N#Cc1cncc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(CC4CC4)CC3)cc2)c1 ZINC000038157857 562069615 /nfs/dbraw/zinc/06/96/15/562069615.db2.gz IJJCMSQNNRCBFX-UHFFFAOYSA-N 0 3 531.557 6.962 1 30 KKEFHN O[C@H](CNC[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F ZINC000043196019 562646733 /nfs/dbraw/zinc/64/67/33/562646733.db2.gz WPWXSAZBPXWZGR-FYYLOGMGSA-N 0 3 568.892 6.152 1 30 KKEFHN CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000043335124 562647880 /nfs/dbraw/zinc/64/78/80/562647880.db2.gz ONSGXSUKZUOIDZ-UHFFFAOYSA-N 0 3 503.668 7.175 1 30 KKEFHN O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044281711 562653190 /nfs/dbraw/zinc/65/31/90/562653190.db2.gz ZHLUVZLBVXFTAL-LKDLBOPUSA-N 0 3 578.539 8.623 1 30 KKEFHN O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1 ZINC000044351977 562654947 /nfs/dbraw/zinc/65/49/47/562654947.db2.gz UWADRORTXGMUIP-FYYLOGMGSA-N 0 3 592.096 6.121 1 30 KKEFHN N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cc4ccc(Br)cc4[nH]3)CC1)C2 ZINC000045229219 562659592 /nfs/dbraw/zinc/65/95/92/562659592.db2.gz OENXZBDOLAIKKG-UHFFFAOYSA-N 0 3 505.460 5.539 1 30 KKEFHN CCCCCCCCN1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1 ZINC000048307386 562663092 /nfs/dbraw/zinc/66/30/92/562663092.db2.gz FIBUCPFFURDPTL-UHFFFAOYSA-N 0 3 500.687 6.992 1 30 KKEFHN CO/N=C(/C)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1 ZINC000049615241 562666639 /nfs/dbraw/zinc/66/66/39/562666639.db2.gz DMNRRHNNMFCWGH-CIDDSRATSA-N 0 3 676.736 5.466 1 30 KKEFHN C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1 ZINC000049615904 562666717 /nfs/dbraw/zinc/66/67/17/562666717.db2.gz QEBHUOACLHWAEG-IVSHIFORSA-N 0 3 664.794 5.654 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(OC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049649368 562667867 /nfs/dbraw/zinc/66/78/67/562667867.db2.gz SEHUWPWTFIVJAC-IUKWRZGMSA-N 0 3 694.913 7.168 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(OC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049649368 562667868 /nfs/dbraw/zinc/66/78/68/562667868.db2.gz SEHUWPWTFIVJAC-IUKWRZGMSA-N 0 3 694.913 7.168 1 30 KKEFHN CO/N=C(/C)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1 ZINC000049669727 562668125 /nfs/dbraw/zinc/66/81/25/562668125.db2.gz WAGGNBKFZGGVPT-PDKDETCUSA-N 0 3 658.746 5.327 1 30 KKEFHN CCNC(=O)N[C@@H]1CN[C@@H](C#Cc2cc3c(ncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)s2)C1 ZINC000049745259 562673779 /nfs/dbraw/zinc/67/37/79/562673779.db2.gz POJJWWCWCDSESE-FPOVZHCZSA-N 0 3 565.074 5.208 1 30 KKEFHN N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3s2)C1 ZINC000049746534 562674452 /nfs/dbraw/zinc/67/44/52/562674452.db2.gz FFUUQQCXPIDKDT-BVAGGSTKSA-N 0 3 592.787 5.059 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049803980 562686306 /nfs/dbraw/zinc/68/63/06/562686306.db2.gz GUDJKCDIQJEMIN-CCINNETLSA-N 0 3 720.995 8.623 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049803980 562686307 /nfs/dbraw/zinc/68/63/07/562686307.db2.gz GUDJKCDIQJEMIN-CCINNETLSA-N 0 3 720.995 8.623 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(F)C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049813849 562686774 /nfs/dbraw/zinc/68/67/74/562686774.db2.gz CCSOCDRVTGAGPV-QHRVSESJSA-N 0 3 710.931 8.142 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(F)C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049813849 562686775 /nfs/dbraw/zinc/68/67/75/562686775.db2.gz CCSOCDRVTGAGPV-QHRVSESJSA-N 0 3 710.931 8.142 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049817309 562686780 /nfs/dbraw/zinc/68/67/80/562686780.db2.gz BJUMWAVCWWLLSX-KUVAICFPSA-N 0 3 692.941 7.797 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049817309 562686781 /nfs/dbraw/zinc/68/67/81/562686781.db2.gz BJUMWAVCWWLLSX-KUVAICFPSA-N 0 3 692.941 7.797 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820232 562686864 /nfs/dbraw/zinc/68/68/64/562686864.db2.gz XTSFCJQJXCLZRE-MYVDDJJPSA-N 0 3 722.967 7.207 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820232 562686865 /nfs/dbraw/zinc/68/68/65/562686865.db2.gz XTSFCJQJXCLZRE-MYVDDJJPSA-N 0 3 722.967 7.207 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820227 562686876 /nfs/dbraw/zinc/68/68/76/562686876.db2.gz XTSFCJQJXCLZRE-HAKKYHFDSA-N 0 3 722.967 7.207 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820227 562686877 /nfs/dbraw/zinc/68/68/77/562686877.db2.gz XTSFCJQJXCLZRE-HAKKYHFDSA-N 0 3 722.967 7.207 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000049863717 562689169 /nfs/dbraw/zinc/68/91/69/562689169.db2.gz KKFMYRVJZGECET-HTVLQVRKSA-N 0 3 705.936 8.438 1 30 KKEFHN C=CCOC(=O)C=CC=C[C@@]1(C)[C@@H]2CC[C@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000049863717 562689170 /nfs/dbraw/zinc/68/91/70/562689170.db2.gz KKFMYRVJZGECET-HTVLQVRKSA-N 0 3 705.936 8.438 1 30 KKEFHN Cc1cc(Cl)c(OCCOc2ccc(C[C@H](CN)C(=O)N(Cc3cc(CCCC#N)cc4cccnc43)C3CC3)cc2)c(Cl)c1 ZINC000058592509 562700575 /nfs/dbraw/zinc/70/05/75/562700575.db2.gz PGUSSCCHVPJXBJ-MUUNZHRXSA-N 0 3 645.631 7.463 1 30 KKEFHN CCCCCCCN1CC=C[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1 ZINC000064652196 562708937 /nfs/dbraw/zinc/70/89/37/562708937.db2.gz QYOUFMBYHMPDAR-CZNDPXEESA-N 0 3 528.712 7.358 3 30 KKEFHN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCNCc1ccccc1 ZINC000066066136 562709277 /nfs/dbraw/zinc/70/92/77/562709277.db2.gz RAFDIVJEOBJAIO-UHFFFAOYSA-N 0 3 501.005 6.432 1 30 KKEFHN FC(F)(F)c1ccc(C(F)(F)F)c(CN[C@@H]2CCCC[C@H]2NCc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074809 562709915 /nfs/dbraw/zinc/70/99/15/562709915.db2.gz ZUGYVWUZHPCOAF-WOJBJXKFSA-N 0 3 566.430 7.952 1 30 KKEFHN COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(c4ccnc5cc(Cl)ccc54)CC3)c2)c(OC)c1 ZINC000071316138 562717878 /nfs/dbraw/zinc/71/78/78/562717878.db2.gz OVOHORZSLVQNDN-ONNFQVAWSA-N 0 3 544.051 5.829 1 30 KKEFHN COc1ccc(C(=O)/C=C/c2cc(CN3CCN(c4ccnc5cc(Cl)ccc54)CC3)c(O)c(OC)c2)c(OC)c1 ZINC000071318665 562718621 /nfs/dbraw/zinc/71/86/21/562718621.db2.gz AHMGYTNWXZZFLL-RUDMXATFSA-N 0 3 574.077 5.838 1 30 KKEFHN N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(N4CCNCC4)cc2C3)cc1 ZINC000072314980 562733047 /nfs/dbraw/zinc/73/30/47/562733047.db2.gz LEXOCJKTBRIGNK-UHFFFAOYSA-N 0 3 552.638 5.436 1 30 KKEFHN C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000073197320 562735323 /nfs/dbraw/zinc/73/53/23/562735323.db2.gz PFIYLUUFBZQAIC-FQEVSTJZSA-N 0 3 620.503 6.838 1 30 KKEFHN COc1ncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)cn1 ZINC000073220585 562736257 /nfs/dbraw/zinc/73/62/57/562736257.db2.gz LGKZZXGYBQAUNW-UHFFFAOYSA-N 0 3 570.653 5.540 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cn1 ZINC000073224160 562736593 /nfs/dbraw/zinc/73/65/93/562736593.db2.gz MAVLBZSYPTWIKY-UHFFFAOYSA-N 0 3 540.627 5.532 1 30 KKEFHN CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084652886 562746702 /nfs/dbraw/zinc/74/67/02/562746702.db2.gz LIYJJEMYWXEXPM-XIFFEERXSA-N 0 3 582.612 8.909 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@H](CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539617 562755193 /nfs/dbraw/zinc/75/51/93/562755193.db2.gz JMBOHNIWYYCZCP-FOYJDIKRSA-N 0 3 769.598 6.500 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CCNS(C)(=O)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543991 562757562 /nfs/dbraw/zinc/75/75/62/562757562.db2.gz OPGIRYHKVMNCBN-RUEZRPTRSA-N 0 3 764.604 5.690 1 30 KKEFHN COc1ccc2c(c1OC(=O)CCCCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CCN(C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550166 562759962 /nfs/dbraw/zinc/75/99/62/562759962.db2.gz DGZWWKDGJCYMIG-OQXZIKJGSA-N 0 3 796.958 5.790 1 30 KKEFHN CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCCN4CCCCC4)cc3)c2OCCN2CCCCC2)O1 ZINC000095586046 562773793 /nfs/dbraw/zinc/77/37/93/562773793.db2.gz XCNCIVYGIYRNEA-RVDMUPIBSA-N 0 3 544.736 6.496 1 30 KKEFHN N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000095590739 562775349 /nfs/dbraw/zinc/77/53/49/562775349.db2.gz HRDQIPDWIFNLOX-UHFFFAOYSA-N 0 3 601.798 9.855 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)Nc4ccc(F)cc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095607887 562783209 /nfs/dbraw/zinc/78/32/09/562783209.db2.gz SBRVLQPYUQUNHC-CSEFQCELSA-N 0 3 773.002 9.876 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)Nc4ccc(F)cc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095607887 562783210 /nfs/dbraw/zinc/78/32/10/562783210.db2.gz SBRVLQPYUQUNHC-CSEFQCELSA-N 0 3 773.002 9.876 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095610315 562784319 /nfs/dbraw/zinc/78/43/19/562784319.db2.gz IIHADCNMIOPKBW-NMDOUMNCSA-N 0 3 768.004 7.651 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OCCOCCO)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095610315 562784320 /nfs/dbraw/zinc/78/43/20/562784320.db2.gz IIHADCNMIOPKBW-NMDOUMNCSA-N 0 3 768.004 7.651 1 30 KKEFHN N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/[O-] ZINC000095612204 562785308 /nfs/dbraw/zinc/78/53/08/562785308.db2.gz YIDMPNWQSCDBNR-HMSJWXMKSA-N 0 3 735.553 7.824 1 30 KKEFHN C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(Cl)cc2)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000095613072 562786055 /nfs/dbraw/zinc/78/60/55/562786055.db2.gz MDAHETANFDWRSH-CPKFHUGTSA-N 0 3 780.352 5.310 1 30 KKEFHN CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272727 562794135 /nfs/dbraw/zinc/79/41/35/562794135.db2.gz MHSPYVYKYLJZIU-HUAZARHOSA-N 0 3 607.581 7.775 1 30 KKEFHN Cc1ccc(-n2c3c4cc(-c5ccc(CN(C)C)cc5)ccc4oc3c(-c3ccccc3)nc2=O)cc1C#N ZINC000096906331 562798739 /nfs/dbraw/zinc/79/87/39/562798739.db2.gz IWIANSKSDIHFST-UHFFFAOYSA-N 0 3 510.597 6.708 1 30 KKEFHN C[C@@]1(c2cccc(C#N)c2)CC[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 ZINC000101024759 562808716 /nfs/dbraw/zinc/80/87/16/562808716.db2.gz IYUIEIUSJIXZIL-AZSVPQILSA-N 0 3 532.582 5.517 1 30 KKEFHN COc1ccccc1/C=C1\COc2cc(OCCCCCCNc3c4ccccc4nc4c3CCCC4)ccc2C1=O ZINC000103248538 562820029 /nfs/dbraw/zinc/82/00/29/562820029.db2.gz JTRTUJZYMCZUFS-XTCLZLMSSA-N 0 3 562.710 7.832 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C ZINC000103253660 562820562 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C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299862933 562893690 /nfs/dbraw/zinc/89/36/90/562893690.db2.gz OBWAEZCSNUPXQU-BYRIPPSCSA-N 0 3 551.856 7.852 1 30 KKEFHN CC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)NCCCCCCCCNc2c3ccc(Cl)cc3nc3c2CCCC3)=C(C)C1=O ZINC000473147717 562901427 /nfs/dbraw/zinc/90/14/27/562901427.db2.gz FXEYTPWNQQBCAD-DHUJRADRSA-N 0 3 608.223 6.394 1 30 KKEFHN CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)N[C@@H](O)CCCCCCCNc2c3ccc(Cl)cc3nc3c2CCCC3)=C(C)C1=O ZINC000473150187 562901554 /nfs/dbraw/zinc/90/15/54/562901554.db2.gz LEAMHOWDRWFUDD-LWQYYNMXSA-N 0 3 624.222 5.712 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473249301 562905110 /nfs/dbraw/zinc/90/51/10/562905110.db2.gz UFQHMWJWRXIYJX-ULIXHMOOSA-N 0 3 739.951 9.766 1 30 KKEFHN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCCN(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000653719669 562908705 /nfs/dbraw/zinc/90/87/05/562908705.db2.gz ZMUQILLBVVDEAF-KNPCULJYSA-N 0 3 583.854 7.004 1 30 KKEFHN CC(C)O[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000653724737 562908965 /nfs/dbraw/zinc/90/89/65/562908965.db2.gz HVYIAMBLIRZVRN-HSZRJFAPSA-N 0 3 586.684 5.485 1 30 KKEFHN COc1cc2[nH]c(C#N)cc2c(C)c1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653730863 562909479 /nfs/dbraw/zinc/90/94/79/562909479.db2.gz PYVSJMIULSNDBE-UHFFFAOYSA-N 0 3 514.577 5.543 1 30 KKEFHN CCC[NH2+]C[C@H](O)[C@H](CCC)[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2ccnc(N)c2)C1 ZINC000085631447 565164542 /nfs/dbraw/zinc/16/45/42/565164542.db2.gz CVXWYOYGSHWOQF-TYKJJUIASA-N 0 3 693.929 6.656 1 30 biogenic,in-vitro KKEFHN CCC[NH2+]C[C@H](O)[C@H](CCC)[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2ccnc(N)c2)C1 ZINC000085631447 565164544 /nfs/dbraw/zinc/16/45/44/565164544.db2.gz CVXWYOYGSHWOQF-TYKJJUIASA-N 0 3 693.929 6.656 1 30 biogenic,in-vitro KKEFHN CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](CO)C[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631833 565165469 /nfs/dbraw/zinc/16/54/69/565165469.db2.gz CLEDLUDJXHYDRS-DTKMFVLRSA-N 0 3 666.883 6.510 1 30 biogenic,in-vitro KKEFHN COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000003801041 561682514 /nfs/dbraw/zinc/68/25/14/561682514.db2.gz ROOCVUSHLSZRMD-UHFFFAOYSA-N 0 3 518.604 6.167 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C ZINC000013609443 561721877 /nfs/dbraw/zinc/72/18/77/561721877.db2.gz VZMNZEALGODQPC-JXMROGBWSA-N 0 3 507.594 5.494 1 30 KKEFHN N#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643381 561722343 /nfs/dbraw/zinc/72/23/43/561722343.db2.gz AZHZJSKJTQJFIZ-UHFFFAOYSA-N 0 3 509.437 5.528 1 30 KKEFHN C=CCNc1nc(NCC=C)nc(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650716 561722960 /nfs/dbraw/zinc/72/29/60/561722960.db2.gz BDEORUUHPMKCQD-UHFFFAOYSA-N 0 3 519.644 5.080 1 30 KKEFHN COc1cc(C(C)=O)ccc1OCCCN1CC[C@H](CC(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013825010 561732821 /nfs/dbraw/zinc/73/28/21/561732821.db2.gz SFFVDAYHOJUHQB-HSZRJFAPSA-N 0 3 518.604 6.167 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000015768715 561753108 /nfs/dbraw/zinc/75/31/08/561753108.db2.gz SJHZTGDJTIZMSK-KPRDSAADSA-N 0 3 632.657 7.881 1 30 in-vitro KKEFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000022930933 561760301 /nfs/dbraw/zinc/76/03/01/561760301.db2.gz MVQUQGLRQPMJPU-UHFFFAOYSA-N 0 3 500.430 5.182 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCC[C@H](CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026259568 561775332 /nfs/dbraw/zinc/77/53/32/561775332.db2.gz KSKVAYCSTHFCER-HLTHRRDQSA-N 0 3 727.561 6.730 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCN2CCc3cc(OC)c(O)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026267128 561776495 /nfs/dbraw/zinc/77/64/95/561776495.db2.gz NZMGWSPYAYXUTJ-YTTGMZPUSA-N 0 3 546.733 6.856 1 30 KKEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC(C)C)CC2)CC1 ZINC000026378327 561782849 /nfs/dbraw/zinc/78/28/49/561782849.db2.gz DRCBVHVCMKPDSV-UHFFFAOYSA-N 0 3 526.699 5.263 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C#N)c2ccccc12 ZINC000026665993 561811288 /nfs/dbraw/zinc/81/12/88/561811288.db2.gz ZLSSXJHMWSZUNA-ACXULAKISA-N 0 3 632.657 7.881 1 30 KKEFHN CN(C[C@@H](CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027312268 561850945 /nfs/dbraw/zinc/85/09/45/561850945.db2.gz FYNNTLYLZICACB-RUZDIDTESA-N 0 3 592.571 6.144 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4C[C@@H](C)N(C)[C@H](C)C4)c(OC)cc32)c(Cl)cc1Cl ZINC000027317342 561851919 /nfs/dbraw/zinc/85/19/19/561851919.db2.gz UZWNDXWGPCUGGI-QZTJIDSGSA-N 0 3 558.510 5.967 1 30 KKEFHN CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027321184 561852721 /nfs/dbraw/zinc/85/27/21/561852721.db2.gz YXCDDVLGDLWZII-HHHXNRCGSA-N 0 3 648.635 5.857 1 30 KKEFHN CCN(CC)CCN1C(=O)[C@@](O)(c2cc3ccccc3cc2Cl)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F ZINC000027523200 561864880 /nfs/dbraw/zinc/86/48/80/561864880.db2.gz YTWYTEJAXXDTOJ-MGBGTMOVSA-N 0 3 642.118 5.427 1 30 KKEFHN N#C[C@@]1(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000027523838 561865335 /nfs/dbraw/zinc/86/53/35/561865335.db2.gz VTHWQYXBJYENPF-NDEPHWFRSA-N 0 3 557.081 7.538 1 30 KKEFHN N#CC1(CCCN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2Cc2ccccc21 ZINC000027524827 561865917 /nfs/dbraw/zinc/86/59/17/561865917.db2.gz VTMQZHYEAIEUHQ-UHFFFAOYSA-N 0 3 501.468 5.927 1 30 KKEFHN COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896493 561890304 /nfs/dbraw/zinc/89/03/04/561890304.db2.gz XFZQPQNPSOTOAL-XJTOAHIYSA-N 0 3 686.508 7.042 1 30 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574.656 6.377 1 30 KKEFHN COc1cccc(N2C(=O)N(C3CCCCC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704552 561948739 /nfs/dbraw/zinc/94/87/39/561948739.db2.gz YFVVMTOTCLZMMV-UHFFFAOYSA-N 0 3 548.687 6.370 1 30 KKEFHN N=C(Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 ZINC000028818931 561965530 /nfs/dbraw/zinc/96/55/30/561965530.db2.gz ACTRHEQNZRHTRP-UHFFFAOYSA-N 0 3 540.556 6.276 1 30 KKEFHN CCN(CC)CCN1c2cc(C#CCCC(=O)N(C)C)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000028876826 561975786 /nfs/dbraw/zinc/97/57/86/561975786.db2.gz WYTBEWDOOTVRDD-WJOKGBTCSA-N 0 3 565.636 5.003 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029243521 562010388 /nfs/dbraw/zinc/01/03/88/562010388.db2.gz YUVAYACCIYHRKR-GPYBGEGSSA-N 0 3 652.876 6.898 1 30 KKEFHN 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C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000096302141 562796306 /nfs/dbraw/zinc/79/63/06/562796306.db2.gz XHJJDOWOWIVDLG-UUWRZZSWSA-N 0 3 803.451 8.226 1 30 KKEFHN CCCCCCCCCCCC[NH2+]CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc([O-])cc2)cc1 ZINC000103226620 562817832 /nfs/dbraw/zinc/81/78/32/562817832.db2.gz YLFBJNMJSUEVJK-KXYMVQBMSA-N 0 3 527.793 9.651 1 30 KKEFHN COc1cccc(/C=C2\COc3cc(OCCCCCCNc4c5ccccc5nc5c4CCCC5)ccc3C2=O)c1 ZINC000103248536 562820051 /nfs/dbraw/zinc/82/00/51/562820051.db2.gz IUDSOGKFUABNFH-YYADALCUSA-N 0 3 562.710 7.832 1 30 KKEFHN COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5ccc(Cl)cc5nc5c4CCCC5)ccc3C2=O)cc1 ZINC000103248545 562820054 /nfs/dbraw/zinc/82/00/54/562820054.db2.gz HQFRITYNDMDAOQ-HPNDGRJYSA-N 0 3 625.209 9.266 1 30 KKEFHN O=C1c2ccc(OCCCCCCNc3c4ccccc4nc4c3CCCC4)cc2OC/C1=C\c1ccc(Cl)cc1 ZINC000103248558 562820100 /nfs/dbraw/zinc/82/01/00/562820100.db2.gz JQKODBXTRUQWIX-NJNXFGOHSA-N 0 3 567.129 8.477 1 30 KKEFHN CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC1=NCCCCC1 ZINC000113479110 562826519 /nfs/dbraw/zinc/82/65/19/562826519.db2.gz OTJXFGAKILGNOI-IADYIPOJSA-N 0 3 511.614 5.658 1 30 KKEFHN CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC(=N)c1ccc(F)cc1 ZINC000113477140 562826526 /nfs/dbraw/zinc/82/65/26/562826526.db2.gz TTYNTOIEEQJTJV-SXBRIOAWSA-N 0 3 537.583 5.641 1 30 KKEFHN CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCN(C3CCCCCC3)CC2)CC1 ZINC000118332120 562830236 /nfs/dbraw/zinc/83/02/36/562830236.db2.gz ZEXFVOBINXIULG-MCTNJXOGSA-N 0 3 625.895 6.702 1 30 KKEFHN C[C@@H]1C(N=Nc2nc3ccccc3s2)C[C@H](c2ccc(Br)cc2)N[C@@H]1c1ccc(Br)cc1 ZINC000169302094 562853021 /nfs/dbraw/zinc/85/30/21/562853021.db2.gz LPYGEVVDKMRJEY-DOMHNJOFSA-N 0 3 570.354 7.701 1 30 KKEFHN COC1=C(OC)C(=O)C(CCCCCCCCCCN2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C1=O ZINC000169307497 562853810 /nfs/dbraw/zinc/85/38/10/562853810.db2.gz GGELCRADQUXOFN-UHFFFAOYSA-N 0 3 600.800 6.985 1 30 KKEFHN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000169307385 562853812 /nfs/dbraw/zinc/85/38/12/562853812.db2.gz BNACBDPUWLMOSD-DPJYZDJMSA-N 0 3 603.788 6.300 1 30 KKEFHN C=C1C(=O)C(CCCCCCCCCCN2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)=C(C)C(=O)C1OC ZINC000169307499 562853822 /nfs/dbraw/zinc/85/38/22/562853822.db2.gz KOOSJFOLTKRWLJ-UHFFFAOYSA-N 0 3 584.801 7.401 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(F)c2ccccc12 ZINC000169348952 562862380 /nfs/dbraw/zinc/86/23/80/562862380.db2.gz UVHGUYSARRYVMH-SGXNBDLFSA-N 0 3 650.647 8.020 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1C[C@@H](O)CN1C ZINC000169710311 562870603 /nfs/dbraw/zinc/87/06/03/562870603.db2.gz MGJMZWXLGRKRAN-XLGCXCGNSA-N 0 3 599.091 5.436 1 30 KKEFHN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6cccc7ccccc76)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909829 562872616 /nfs/dbraw/zinc/87/26/16/562872616.db2.gz IEYQEDRQRIFWJZ-CPLAYNMYSA-N 0 3 651.892 5.335 1 30 KKEFHN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000198685859 562872848 /nfs/dbraw/zinc/87/28/48/562872848.db2.gz TZEAMANOEIDNTF-QHKNHCAJSA-N 0 3 599.801 5.204 1 30 KKEFHN CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105526 562874959 /nfs/dbraw/zinc/87/49/59/562874959.db2.gz JXHRDCVCWWSSDS-ANYBSYGZSA-N 0 3 570.740 5.773 1 30 KKEFHN O=C(CCCCCCN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299860920 562893059 /nfs/dbraw/zinc/89/30/59/562893059.db2.gz JYHCJPBDYPBEKW-AATRIKPKSA-N 0 3 501.631 5.232 1 30 KKEFHN CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000473134910 562900587 /nfs/dbraw/zinc/90/05/87/562900587.db2.gz DGULRYKTCHEJJV-UHFFFAOYSA-N 0 3 613.843 8.416 1 30 KKEFHN C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@@](O)(CCN(C)C)c1ccc(Br)cc1 ZINC000653697842 562907140 /nfs/dbraw/zinc/90/71/40/562907140.db2.gz TXZGGVBUNOVBHL-PSXMRANNSA-N 0 3 638.606 7.647 1 30 KKEFHN Cc1c2cc(C#N)n(Cc3cn[nH]n3)c2ccc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737445 562909766 /nfs/dbraw/zinc/90/97/66/562909766.db2.gz YJMQZRJEJVTXJE-UHFFFAOYSA-N 0 3 565.629 5.174 1 30 KKEFHN COc1cc2c(cc(C#N)n2Cc2cn[nH]n2)c(C)c1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653738942 562909981 /nfs/dbraw/zinc/90/99/81/562909981.db2.gz YPEBLSPIUFKGDE-UHFFFAOYSA-N 0 3 595.655 5.182 1 30 KKEFHN COc1c(Br)cc(C/C(=N\OCc2ccccc2)C(=O)NCCNCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/OCc2ccccc2)cc1Br ZINC000653739156 562910029 /nfs/dbraw/zinc/91/00/29/562910029.db2.gz JRMHYCKFCCCQQA-LFDKMKOQSA-N 0 3 981.375 7.507 1 30 KKEFHN C=C1[C@H]2C[C@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@H](c1ccccc1)N(C)C)C3(C)C ZINC000085492236 565126993 /nfs/dbraw/zinc/12/69/93/565126993.db2.gz NNPJVZHKKMTATL-JLSKTGTPSA-N 0 3 695.850 5.667 1 30 biogenic,in-vitro KKEFHN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H]3[C@H](O)[C@@H](O)CC[C@H]3[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCC3)c2)[C@@H](O)CCCC1 ZINC000085631822 565165193 /nfs/dbraw/zinc/16/51/93/565165193.db2.gz RQZYHQBPLHYNPC-GZAUIXQBSA-N 0 3 698.925 5.923 1 30 biogenic,in-vitro KKEFHN CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3cc4ccc([O-])c5c4c(c3)CC[C@@H]5C#CO2)c1 ZINC000150347074 565201969 /nfs/dbraw/zinc/20/19/69/565201969.db2.gz VGGIZSOEFMAREH-JJQXXVEZSA-N 0 3 687.881 8.564 1 30 biogenic,in-vitro KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495394 574413000 /nfs/dbraw/zinc/41/30/00/574413000.db2.gz BZZQDUJJXJCFBF-NEUIDCEGSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495397 574413002 /nfs/dbraw/zinc/41/30/02/574413002.db2.gz BZZQDUJJXJCFBF-ZVNPSMAYSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc([O-])c4[C@@H](Cc4ccccc4)C#CO2)c3)c1 ZINC000085596069 517311860 /nfs/dbraw/zinc/31/18/60/517311860.db2.gz PKEJBDCYNHYCMO-QHIUNZLJSA-N 0 3 751.968 9.651 1 30 biogenic,in-vitro KKEFHN N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1 ZINC000003956109 561690911 /nfs/dbraw/zinc/69/09/11/561690911.db2.gz YBPKVRYVDCLJDO-UHFFFAOYSA-N 0 3 509.494 6.114 1 30 KKEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938779 561760817 /nfs/dbraw/zinc/76/08/17/561760817.db2.gz YDAKKQICDQDIOC-BIWUZHOCSA-N 0 3 505.747 6.408 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@@H](CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026258655 561775311 /nfs/dbraw/zinc/77/53/11/561775311.db2.gz AZJXZOMJEDHZHJ-WJBIHPIRSA-N 0 3 699.507 6.127 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC ZINC000026260643 561775478 /nfs/dbraw/zinc/77/54/78/561775478.db2.gz JRRLDSSCWZFHKN-JGCGQSQUSA-N 0 3 552.781 7.124 1 30 KKEFHN COc1ccc([C@@](C#N)(CCCCCCCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263607 561775876 /nfs/dbraw/zinc/77/58/76/561775876.db2.gz IZEJYKHRRCVIEM-KDXMTYKHSA-N 0 3 644.922 9.500 1 30 KKEFHN COc1cc2c(cc1O)CN(CCCCC[C@](C#N)(SC1CCCCC1)c1ccc(OC)c(OC)c1)CC2 ZINC000026265235 561776179 /nfs/dbraw/zinc/77/61/79/561776179.db2.gz OWGYKOSLGHUKQB-WJOKGBTCSA-N 0 3 538.754 6.821 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026403393 561789075 /nfs/dbraw/zinc/78/90/75/561789075.db2.gz XUGHCVWAIHDURA-KADXFBGESA-N 0 3 734.556 7.736 1 30 KKEFHN CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000026579262 561804273 /nfs/dbraw/zinc/80/42/73/561804273.db2.gz FOGMNVRCPAJQDZ-PGUFJCEWSA-N 0 3 591.752 5.828 1 30 KKEFHN CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026579492 561804798 /nfs/dbraw/zinc/80/47/98/561804798.db2.gz SCZDZQFTMOOIDO-UMSFTDKQSA-N 0 3 592.740 6.007 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(CC#N)cc2ccccc21 ZINC000026674104 561813328 /nfs/dbraw/zinc/81/33/28/561813328.db2.gz XGUAEFZWIFYFEW-GGPUOWEFSA-N 0 3 646.684 8.076 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083081 561835413 /nfs/dbraw/zinc/83/54/13/561835413.db2.gz KVDRSZMCONOASG-WGGIXONOSA-N 0 3 599.289 6.543 1 30 KKEFHN O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCCN1CCCC1)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027090999 561837173 /nfs/dbraw/zinc/83/71/73/561837173.db2.gz CPSACBPLLJEWNU-RWGYWVCDSA-N 0 3 502.873 6.493 1 30 KKEFHN N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1 ZINC000027093908 561837703 /nfs/dbraw/zinc/83/77/03/561837703.db2.gz JOOIRGLUJVFIDO-XWHIBYANSA-N 0 3 678.687 5.053 1 30 KKEFHN C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2nc3cc4nc(NC(=O)CN5C[C@H](C)C[C@H](C)C5)sc4cc3s2)C1 ZINC000027184048 561842119 /nfs/dbraw/zinc/84/21/19/561842119.db2.gz IITMPFUJXRCRPM-TVFCKZIOSA-N 0 3 528.748 5.388 1 30 KKEFHN COC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1 ZINC000027317128 561851923 /nfs/dbraw/zinc/85/19/23/561851923.db2.gz OJHOSFTWQCXDFZ-HKQAIFFLSA-N 0 3 690.693 7.668 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(O)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000027318781 561852183 /nfs/dbraw/zinc/85/21/83/561852183.db2.gz XAMIAUFGVKHFQZ-MOADPPEFSA-N 0 3 648.656 7.587 1 30 KKEFHN CN(C)C(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027327591 561853886 /nfs/dbraw/zinc/85/38/86/561853886.db2.gz KJEKADQOLIQZIA-MUUNZHRXSA-N 0 3 662.662 6.199 1 30 KKEFHN N#C[C@]1(CCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc2CSc2ccccc21 ZINC000027523837 561865332 /nfs/dbraw/zinc/86/53/32/561865332.db2.gz VTHWQYXBJYENPF-MUUNZHRXSA-N 0 3 557.081 7.538 1 30 KKEFHN CN(C/C(=N\OCCCn1ccnc1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896348 561890266 /nfs/dbraw/zinc/89/02/66/561890266.db2.gz IILGQXXXFXWYDL-ZYMAJTIOSA-N 0 3 736.572 7.682 1 30 KKEFHN CN(C/C(=N\OCCC[S@@](C)=O)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027903902 561891297 /nfs/dbraw/zinc/89/12/97/561891297.db2.gz VWROPOCOVOHGMQ-WWDDGBGRSA-N 0 3 732.602 7.164 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028124409 561904797 /nfs/dbraw/zinc/90/47/97/561904797.db2.gz YBXSDKSXXVAXIS-DHZHZOJOSA-N 0 3 586.092 6.546 1 30 KKEFHN N#Cc1ccc(CCCC2CCN(C[C@H]3C[N@@H+]([C@H](CC4CCC4)C(=O)[O-])C[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000028237321 561909969 /nfs/dbraw/zinc/90/99/69/561909969.db2.gz QTLUMMWDPFWBSS-JIZBBPSKSA-N 0 3 531.716 6.091 1 30 KKEFHN N#Cc1ccc(CCCC2CCN(C[C@H]3C[N@H+]([C@H](CC4CCC4)C(=O)[O-])C[C@@H]3c3cccc(F)c3)CC2)cc1 ZINC000028237321 561909971 /nfs/dbraw/zinc/90/99/71/561909971.db2.gz QTLUMMWDPFWBSS-JIZBBPSKSA-N 0 3 531.716 6.091 1 30 KKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000028572169 561939752 /nfs/dbraw/zinc/93/97/52/561939752.db2.gz IDIPINAYGICHHM-ONLLFZDPSA-N 0 3 530.566 5.127 1 30 KKEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CCC[C@H](CO)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649880 561945642 /nfs/dbraw/zinc/94/56/42/561945642.db2.gz SMYCGWPRJSIKFL-CEEAJLFKSA-N 0 3 525.068 5.399 1 30 KKEFHN C[C@@H]1CC[C@@H](CO)N1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650019 561945835 /nfs/dbraw/zinc/94/58/35/561945835.db2.gz JSBKWKUNFQUTEC-DZHVBMTASA-N 0 3 525.068 5.540 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(-c3ccsc3)cs2)c1 ZINC000028763643 561958817 /nfs/dbraw/zinc/95/88/17/561958817.db2.gz DNRNNXQVZIWXFG-VQHVLOKHSA-N 0 3 556.819 6.604 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1 ZINC000028765000 561959413 /nfs/dbraw/zinc/95/94/13/561959413.db2.gz FAHCVJGLHJTTQB-VQHVLOKHSA-N 0 3 553.588 5.638 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243533 562010302 /nfs/dbraw/zinc/01/03/02/562010302.db2.gz YUVAYACCIYHRKR-KSHSAZTKSA-N 0 3 652.876 6.898 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029243533 562010304 /nfs/dbraw/zinc/01/03/04/562010304.db2.gz YUVAYACCIYHRKR-KSHSAZTKSA-N 0 3 652.876 6.898 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C/C=C/C(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029308992 562011930 /nfs/dbraw/zinc/01/19/30/562011930.db2.gz 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ZINC000034251416 562038507 /nfs/dbraw/zinc/03/85/07/562038507.db2.gz SZQZHZOCBPSZIO-IZZNHLLZSA-N 0 3 501.700 5.387 1 30 KKEFHN CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801582 562041201 /nfs/dbraw/zinc/04/12/01/562041201.db2.gz LXOPRJUSISCNMX-LJAQVGFWSA-N 0 3 612.793 5.247 1 30 KKEFHN CCCCCCCCn1ccn(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000034801610 562041251 /nfs/dbraw/zinc/04/12/51/562041251.db2.gz WCCRCCQLQWUJKA-HKBQPEDESA-N 0 3 591.778 5.061 1 30 KKEFHN O=C1C(=Cc2c3ccccc3cc3ccccc32)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 ZINC000036269707 562053034 /nfs/dbraw/zinc/05/30/34/562053034.db2.gz VOALNYMYZLUFTA-UWDZLBDBSA-N 0 3 529.636 5.525 1 30 KKEFHN COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCCN(C)Cc1cccc2ccccc21 ZINC000036284533 562053190 /nfs/dbraw/zinc/05/31/90/562053190.db2.gz NTSIGIWMFNKJSL-UHFFFAOYSA-N 0 3 619.579 6.492 1 30 KKEFHN 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6.525 1 30 KKEFHN Cc1ccc(CC(CNC[C@@H](O)C(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1 ZINC000043196024 562646729 /nfs/dbraw/zinc/64/67/29/562646729.db2.gz POXQHEFGTYZPRE-HSZRJFAPSA-N 0 3 581.475 6.834 1 30 KKEFHN CCCCCCCCCCCCCCCCCCN1CCN(C[C@H](O)COc2cccc3ncccc32)CC1 ZINC000043226366 562647149 /nfs/dbraw/zinc/64/71/49/562647149.db2.gz ICWVTASNTBKYSK-HKBQPEDESA-N 0 3 539.849 7.854 1 30 KKEFHN CCCCCCCCCCCCNC(=O)c1cc([C@@H](O)C[NH2+][C@@H](C)CCc2ccc3c(c2)OCO3)ccc1[O-] ZINC000043352557 562647929 /nfs/dbraw/zinc/64/79/29/562647929.db2.gz FEDPBPJAPYPAOE-OUTSHDOLSA-N 0 3 540.745 6.416 1 30 KKEFHN CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000043706372 562650840 /nfs/dbraw/zinc/65/08/40/562650840.db2.gz BBTZZVJOQCCAOR-JOMNFKBKSA-N 0 3 516.767 6.553 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1 ZINC000044005764 562651426 /nfs/dbraw/zinc/65/14/26/562651426.db2.gz KGJHDEYCFBZVGY-HSZRJFAPSA-N 0 3 558.689 6.996 1 30 KKEFHN 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/nfs/dbraw/zinc/68/69/09/562686909.db2.gz XBAJGPXRSUVQBF-RRNIJLQSSA-N 0 3 724.020 9.378 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C(C)=O)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863673 562689090 /nfs/dbraw/zinc/68/90/90/562689090.db2.gz GPQUYZLKJLTHEU-OHOAXUHQSA-N 0 3 734.978 7.756 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C(C)=O)C(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863673 562689091 /nfs/dbraw/zinc/68/90/91/562689091.db2.gz GPQUYZLKJLTHEU-OHOAXUHQSA-N 0 3 734.978 7.756 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863736 562689193 /nfs/dbraw/zinc/68/91/93/562689193.db2.gz HCFDFHBWDHKXKR-JRHHATFTSA-N 0 3 706.968 8.364 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863736 562689194 /nfs/dbraw/zinc/68/91/94/562689194.db2.gz HCFDFHBWDHKXKR-JRHHATFTSA-N 0 3 706.968 8.364 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863732 562689211 /nfs/dbraw/zinc/68/92/11/562689211.db2.gz HCFDFHBWDHKXKR-FHNVKRQMSA-N 0 3 706.968 8.364 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CCC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863732 562689212 /nfs/dbraw/zinc/68/92/12/562689212.db2.gz HCFDFHBWDHKXKR-FHNVKRQMSA-N 0 3 706.968 8.364 1 30 KKEFHN CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCCN4CCN(C)CC4)c(OC)cc32)cc1Cl ZINC000049889311 562691966 /nfs/dbraw/zinc/69/19/66/562691966.db2.gz ZVZSTMCHVCLBEI-UHFFFAOYSA-N 0 3 619.239 6.546 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(F)C(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049952393 562695816 /nfs/dbraw/zinc/69/58/16/562695816.db2.gz VIIUSCMZTKQYRE-NBUNLBJMSA-N 0 3 738.985 8.920 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(F)C(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049952393 562695817 /nfs/dbraw/zinc/69/58/17/562695817.db2.gz VIIUSCMZTKQYRE-NBUNLBJMSA-N 0 3 738.985 8.920 1 30 KKEFHN C=C(CN1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058638887 562701239 /nfs/dbraw/zinc/70/12/39/562701239.db2.gz GHBJXDOCTOUSIE-FIRIVFDPSA-N 0 3 611.730 6.418 1 30 KKEFHN C=C(C)[C@@H]1CC[C@]2(C3OC(=O)C=C3N(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064585857 562708779 /nfs/dbraw/zinc/70/87/79/562708779.db2.gz XOVCGGPDHNMQPI-UKLVWQCGSA-N 0 3 579.866 7.947 1 30 KKEFHN Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1 ZINC000066075326 562710006 /nfs/dbraw/zinc/71/00/06/562710006.db2.gz LJJZYTHITLGKFY-UHFFFAOYSA-N 0 3 538.574 5.812 1 30 KKEFHN N#Cc1ccc(-c2ccc(NC(=O)[C@@H](NCCN3CCCCC3)c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)cc2)cc1 ZINC000066101589 562711374 /nfs/dbraw/zinc/71/13/74/562711374.db2.gz SUUYNIREQJBNCI-WXCKSCCKSA-N 0 3 598.751 6.215 1 30 KKEFHN C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000073197321 562735302 /nfs/dbraw/zinc/73/53/02/562735302.db2.gz PFIYLUUFBZQAIC-HXUWFJFHSA-N 0 3 620.503 6.838 1 30 KKEFHN C=C(C(=O)OCCCCCCCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000073315044 562738041 /nfs/dbraw/zinc/73/80/41/562738041.db2.gz PBXBEUSOWKQBQR-KUYURNMDSA-N 0 3 548.812 7.371 1 30 KKEFHN COc1ccc2c(c1OCCCCOc1c(OC)ccc3c1[C@@]14CCN(C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178713 562741774 /nfs/dbraw/zinc/74/17/74/562741774.db2.gz VWNSBGNNWAMKGF-XLASSFDUSA-N 0 3 712.884 5.176 1 30 KKEFHN CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 ZINC000084652887 562746704 /nfs/dbraw/zinc/74/67/04/562746704.db2.gz LIYJJEMYWXEXPM-MGBGTMOVSA-N 0 3 582.612 8.909 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCC[C@@H](CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095539584 562755153 /nfs/dbraw/zinc/75/51/53/562755153.db2.gz RBAMYRNPYOAKGB-ZWCBONBESA-N 0 3 755.571 5.845 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c3ccccc3n(CC(=O)OC)c2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543958 562757551 /nfs/dbraw/zinc/75/75/51/562757551.db2.gz AXOFNMUYIHBQIG-HSMZZXILSA-N 0 3 749.523 7.175 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544836 562757898 /nfs/dbraw/zinc/75/78/98/562757898.db2.gz TXEPPGZBOFIRIR-PGUFJCEWSA-N 0 3 785.049 8.183 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544921 562758004 /nfs/dbraw/zinc/75/80/04/562758004.db2.gz YIZHZCXDMHQFLC-DHUJRADRSA-N 0 3 813.446 8.455 1 30 KKEFHN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)OC(=O)NCCCSc1nc2ccccc2o1 ZINC000095547805 562758893 /nfs/dbraw/zinc/75/88/93/562758893.db2.gz UIXSHZFCPNTJPB-WGSVAJOSSA-N 0 3 804.016 5.730 1 30 KKEFHN CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c2cc(C(F)(F)F)ccc2c(=O)nc1CCc1cccc(F)c1F ZINC000095551959 562760470 /nfs/dbraw/zinc/76/04/70/562760470.db2.gz UQRFSLFJOMQMTP-UHFFFAOYSA-N 0 3 744.727 8.535 1 30 KKEFHN CCCCCCCC[N+](C)(CCCCCCCC)CCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095562015 562763542 /nfs/dbraw/zinc/76/35/42/562763542.db2.gz PQZBWDNBKZHOTF-UHFFFAOYSA-O 0 3 580.830 8.508 1 30 KKEFHN CCCC[NH+](CCCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c([O-])cc5c(c4O[C@]123)C=CC(C)(C)O5 ZINC000095586592 562774053 /nfs/dbraw/zinc/77/40/53/562774053.db2.gz FMAOGDLIPBOZDJ-XXPCCQKESA-N 0 3 575.746 6.289 1 30 KKEFHN O=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCOCC2)cc1 ZINC000095595317 562776694 /nfs/dbraw/zinc/77/66/94/562776694.db2.gz KVAXLQRMQCOGSS-WWQQVGJXSA-N 0 3 574.762 5.499 1 30 KKEFHN NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095597799 562777272 /nfs/dbraw/zinc/77/72/72/562777272.db2.gz YWWJQVWTTIXPRU-UHFFFAOYSA-N 0 3 657.646 5.706 1 30 KKEFHN COCCNC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095607874 562783200 /nfs/dbraw/zinc/78/32/00/562783200.db2.gz UFEQANMHBHQAGY-BTYQQBFDSA-N 0 3 743.560 6.158 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095609826 562784016 /nfs/dbraw/zinc/78/40/16/562784016.db2.gz IZJMSRJODPZDOK-RMQURVPVSA-N 0 3 755.012 9.025 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)NCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095609826 562784017 /nfs/dbraw/zinc/78/40/17/562784017.db2.gz IZJMSRJODPZDOK-RMQURVPVSA-N 0 3 755.012 9.025 1 30 KKEFHN CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c3ccccc3n(Cc3ccccn3)c2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095610309 562784322 /nfs/dbraw/zinc/78/43/22/562784322.db2.gz RQVBYRWUISROIZ-FEWZWGNISA-N 0 3 782.600 8.835 1 30 KKEFHN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095615067 562787025 /nfs/dbraw/zinc/78/70/25/562787025.db2.gz NBMKOQKSMOMHKB-PSXMRANNSA-N 0 3 845.532 9.252 1 30 KKEFHN C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21 ZINC000096273410 562794447 /nfs/dbraw/zinc/79/44/47/562794447.db2.gz KNUQXNGMAGESQG-RWSKJCERSA-N 0 3 530.753 6.148 1 30 KKEFHN CCCCCCCCCCCCCCCCCC(=O)n1c2ccccc2c2c1cccc2OC[C@H](O)CNCCOc1ccccc1OC ZINC000096939587 562804799 /nfs/dbraw/zinc/80/47/99/562804799.db2.gz RHGIAMRNZFSNJT-UUWRZZSWSA-N 0 3 672.951 10.113 1 30 KKEFHN COc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O ZINC000101109875 562809246 /nfs/dbraw/zinc/80/92/46/562809246.db2.gz MMZMCKHUJWUWHI-UHFFFAOYSA-N 0 3 604.836 5.487 1 30 KKEFHN CCCCCCCCCCCC[N@H+](C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc([O-])cc2)cc1 ZINC000103226626 562817811 /nfs/dbraw/zinc/81/78/11/562817811.db2.gz ADEOLQDSPYKYCE-KRYSQPQISA-N 0 3 541.820 9.993 1 30 KKEFHN CCCCCCCCCCCC[N@@H+](C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc([O-])cc2)cc1 ZINC000103226626 562817812 /nfs/dbraw/zinc/81/78/12/562817812.db2.gz ADEOLQDSPYKYCE-KRYSQPQISA-N 0 3 541.820 9.993 1 30 KKEFHN COc1ccc2c(c1)[nH]c1c2cc(/C=N/CCCCCNc2c3ccccc3[nH+]c3c2CCCC3)c([O-])c1CC=C(C)C ZINC000103238991 562819245 /nfs/dbraw/zinc/81/92/45/562819245.db2.gz MOOZFZXDLNKCFZ-FNTLCPBMSA-N 0 3 574.769 8.672 1 30 KKEFHN CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1OCCN(C)C ZINC000103257562 562820922 /nfs/dbraw/zinc/82/09/22/562820922.db2.gz NMBZDJRSYQSQFX-UHFFFAOYSA-N 0 3 539.801 8.262 1 30 KKEFHN CCCCCCCCCCCC[NH2+][C@@H](CC(=O)N[O-])[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000103280109 562823464 /nfs/dbraw/zinc/82/34/64/562823464.db2.gz ZJJAAVQLTPMBHT-PLPYLBSESA-N 0 3 520.711 5.223 1 30 KKEFHN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCN(C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000164569258 562849653 /nfs/dbraw/zinc/84/96/53/562849653.db2.gz JUBHXYXBCRSDRN-NZQKXSOJSA-N 0 3 667.577 6.642 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000166118689 562850361 /nfs/dbraw/zinc/85/03/61/562850361.db2.gz OMMDNOFGZYPJCA-GCDXOJGYSA-N 0 3 662.683 7.890 1 30 KKEFHN O=C(CCCCC[C@@H]1c2nc(Cc3ccccc3)c(o2)[C@H](Cc2ccccc2)CCCCn2cc(nn2)CCCN1Cc1ccccc1)N[O-] ZINC000169291445 562851915 /nfs/dbraw/zinc/85/19/15/562851915.db2.gz UYJXMQDQMVVXSA-ZGAWMTGXSA-N 0 3 674.890 7.999 1 30 KKEFHN CC1=C(CCCCCCCCCCN2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C(=O)c2ccccc2C1=O ZINC000169307501 562853833 /nfs/dbraw/zinc/85/38/33/562853833.db2.gz RJCAILLAEXSJFW-UHFFFAOYSA-N 0 3 590.808 8.408 1 30 KKEFHN O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(CCCCCCCCCCC2=CC(=O)c3ccccc3C2=O)CC1 ZINC000169307502 562853836 /nfs/dbraw/zinc/85/38/36/562853836.db2.gz WNDHXVLJSCZMRV-UHFFFAOYSA-N 0 3 576.781 8.018 1 30 KKEFHN CC(C)(C)OC(=O)N1CCC(/N=C/[C@H](C=N)c2ccn3c(c2)ncc3-c2cncc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704614 562869052 /nfs/dbraw/zinc/86/90/52/562869052.db2.gz XUJGARPHVNNEMZ-UEQDWYHGSA-N 0 3 586.619 5.284 1 30 KKEFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)nccc2Oc1ccc(NC(=O)c2nnn(-c3ccccc3C(F)(F)F)c2C(F)(F)F)cc1F ZINC000299831695 562885661 /nfs/dbraw/zinc/88/56/61/562885661.db2.gz FIORSHYNVPDAAK-UHFFFAOYSA-N 0 3 747.672 7.062 1 30 KKEFHN CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)NCCCCCCCCNc2c3ccc(Cl)cc3nc3c2CCCC3)=C(C)C1=O ZINC000473147723 562901450 /nfs/dbraw/zinc/90/14/50/562901450.db2.gz FXEYTPWNQQBCAD-PGUFJCEWSA-N 0 3 608.223 6.394 1 30 KKEFHN CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1 ZINC000473247407 562904980 /nfs/dbraw/zinc/90/49/80/562904980.db2.gz CQNLBGSXUTULGK-YQCHCMBFSA-N 0 3 623.838 6.812 1 30 KKEFHN C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)[C@](O)(CCN(C)C)c1cccc(Br)c1 ZINC000653697850 562907135 /nfs/dbraw/zinc/90/71/35/562907135.db2.gz VBVMGRCNUWHODZ-BHVANESWSA-N 0 3 638.606 7.647 1 30 KKEFHN COc1cc2c(cc(C#N)n2CCO)c(C)c1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653719649 562908701 /nfs/dbraw/zinc/90/87/01/562908701.db2.gz VOEPLGKRDALOSS-UHFFFAOYSA-N 0 3 558.630 5.008 1 30 KKEFHN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H](NCc1ccc(F)cc1)C1=CCOC1=O ZINC000653755629 562910922 /nfs/dbraw/zinc/91/09/22/562910922.db2.gz KLUDQICNAAFWEE-OZBBJWENSA-N 0 3 541.660 5.041 1 30 KKEFHN N#Cc1c2ncnc(N3CCN(CCc4ccccc4)CC3)c2n(C2CCCCCC2)c1C1CCCCCC1 ZINC000653912872 562917767 /nfs/dbraw/zinc/91/77/67/562917767.db2.gz KXDXDKJDPBMWPL-UHFFFAOYSA-N 0 3 524.757 7.001 1 30 KKEFHN C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000085493572 565128763 /nfs/dbraw/zinc/12/87/63/565128763.db2.gz CBAKLDDYQIIIJT-UUSQESJCSA-N 0 3 637.814 6.125 1 30 biogenic,in-vitro KKEFHN CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(OCC[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631886 565165157 /nfs/dbraw/zinc/16/51/57/565165157.db2.gz FOAQWNHPNYOBMA-HQYNXZKHSA-N 0 3 636.857 7.149 1 30 biogenic,in-vitro KKEFHN 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)NC)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261495395 571861523 /nfs/dbraw/zinc/86/15/23/571861523.db2.gz BZZQDUJJXJCFBF-XYTUVTBFSA-N 0 3 647.817 5.557 1 30 endogenous,in-man KKEFHN CCc1cc2c(nc1N)C#CCc1cc(O)c3c(c1[C@H]1Oc4c(ccc5c4[C@@]4(CC[C@@H](C4)C2)Cc2cc(O)cc(OC)c2-5)[C@@H]1COC(C)=O)C=C[C@@H](NC)CO3 ZINC000085568285 519088641 /nfs/dbraw/zinc/08/86/41/519088641.db2.gz PXJNUKYBEUBRRE-ONCXVNBFSA-N 0 3 753.896 6.831 1 30 biogenic,in-vitro KKEFHN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003994916 561693692 /nfs/dbraw/zinc/69/36/92/561693692.db2.gz QBBGNPIZYIFEFU-RIGYWIICSA-N 0 3 668.506 7.811 1 30 KKEFHN C=C[C@H]1CN2CCc3c4ccc([O-])c([C@@H]5CCC[N@@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000006004508 561701150 /nfs/dbraw/zinc/70/11/50/561701150.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 0 3 549.763 6.462 1 30 KKEFHN C=C[C@H]1CN2CCc3c4ccc([O-])c([C@@H]5CCC[N@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000006004508 561701152 /nfs/dbraw/zinc/70/11/52/561701152.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 0 3 549.763 6.462 1 30 KKEFHN C=C[C@H]1CN2CCc3c4ccc([O-])c([C@H]5CCC[N@@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000006004505 561701172 /nfs/dbraw/zinc/70/11/72/561701172.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 0 3 549.763 6.462 1 30 KKEFHN C=C[C@H]1CN2CCc3c4ccc([O-])c([C@H]5CCC[N@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000006004505 561701173 /nfs/dbraw/zinc/70/11/73/561701173.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 0 3 549.763 6.462 1 30 KKEFHN N#CC(CCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)(c1ccccc1)c1ccccc1 ZINC000005741573 561698009 /nfs/dbraw/zinc/69/80/09/561698009.db2.gz LJCKNQZHEUWMQE-UHFFFAOYSA-N 0 3 545.735 6.481 1 30 KKEFHN CCN1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000013648090 561722709 /nfs/dbraw/zinc/72/27/09/561722709.db2.gz IOLHPSAVXRSYSY-UHFFFAOYSA-N 0 3 510.535 6.906 1 30 KKEFHN CN(CC#CCCC1([C@@](O)(c2ccccc2)C2CCCCC2)SCCCS1)CCc1ccccc1 ZINC000013821741 561732744 /nfs/dbraw/zinc/73/27/44/561732744.db2.gz IWRCLIMALJIXBT-WJOKGBTCSA-N 0 3 507.809 6.979 1 30 KKEFHN O[C@]1(C2(CCC#CCN3CCCCC3)SCCCS2)c2ccccc2Sc2ccc(Cl)cc21 ZINC000013821781 561732788 /nfs/dbraw/zinc/73/27/88/561732788.db2.gz VTRKHXLFFNTMQV-HHHXNRCGSA-N 0 3 516.197 6.876 1 30 KKEFHN COc1cc2c(cc1OCCCN1CCC(O)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000013862215 561734778 /nfs/dbraw/zinc/73/47/78/561734778.db2.gz QTHJACLOGHWLAX-UHFFFAOYSA-N 0 3 501.414 5.391 1 30 KKEFHN CCCCCCCCCCCCN[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014252448 561738509 /nfs/dbraw/zinc/73/85/09/561738509.db2.gz QYHYUELMTGVPHC-HKBQPEDESA-N 0 3 507.807 9.307 1 30 KKEFHN CCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000023357834 561761837 /nfs/dbraw/zinc/76/18/37/561761837.db2.gz IWOICWOWBDKNPX-UHFFFAOYSA-N 0 3 552.531 7.031 1 30 KKEFHN CCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4cc3OC)cc2)CC1 ZINC000023357916 561761932 /nfs/dbraw/zinc/76/19/32/561761932.db2.gz JRZDCQWEWLYACW-UHFFFAOYSA-N 0 3 576.528 6.979 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccc32)c(Cl)cc1Cl ZINC000023357925 561761995 /nfs/dbraw/zinc/76/19/95/561761995.db2.gz DNGNIUMXZLVMAP-UHFFFAOYSA-N 0 3 532.475 6.580 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc32)c(Cl)cc1Cl ZINC000023357928 561762007 /nfs/dbraw/zinc/76/20/07/561762007.db2.gz CVDJCAGQJXAZJI-UHFFFAOYSA-N 0 3 532.475 6.580 1 30 KKEFHN CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026263359 561775918 /nfs/dbraw/zinc/77/59/18/561775918.db2.gz CXFWIZDXIZCABO-ARYMDKCUSA-N 0 3 642.455 7.025 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(OCc4ccccc4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026264035 561775935 /nfs/dbraw/zinc/77/59/35/561775935.db2.gz JMPPRCIZOKGGHN-LDLOPFEMSA-N 0 3 636.858 8.730 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273440 561777542 /nfs/dbraw/zinc/77/75/42/561777542.db2.gz FSXYFNIZWAGZKI-UUWRZZSWSA-N 0 3 574.787 7.549 1 30 KKEFHN COc1ccc([C@](C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC ZINC000026275326 561778076 /nfs/dbraw/zinc/77/80/76/561778076.db2.gz HVCQOFNIKZRLKI-WJOKGBTCSA-N 0 3 547.721 6.246 1 30 KKEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)Cc3ccccc3)CC2)CC1 ZINC000026376489 561782158 /nfs/dbraw/zinc/78/21/58/561782158.db2.gz YGBFXINLTZYAPY-UHFFFAOYSA-N 0 3 558.744 5.487 1 30 KKEFHN CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026401465 561788514 /nfs/dbraw/zinc/78/85/14/561788514.db2.gz NXAMGJRLSKEHIL-IBNRHXGOSA-N 0 3 709.477 7.868 1 30 KKEFHN C=C(C)c1cc2ccccc2c(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026659348 561810083 /nfs/dbraw/zinc/81/00/83/561810083.db2.gz WJRMKNHQRABISX-FUGCVYLMSA-N 0 3 647.712 9.043 1 30 KKEFHN C#Cc1cc2ccccc2c(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000026667234 561811375 /nfs/dbraw/zinc/81/13/75/561811375.db2.gz MLIPSOYNUBZZGG-WXTZLZKPSA-N 0 3 631.669 7.991 1 30 KKEFHN COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000026750874 561819715 /nfs/dbraw/zinc/81/97/15/561819715.db2.gz KSLUOGMHCJCRLQ-UHFFFAOYSA-N 0 3 632.577 5.145 1 30 KKEFHN O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCCN1CCCCC1)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091605 561837350 /nfs/dbraw/zinc/83/73/50/561837350.db2.gz QJPGIDVTIDRRCB-NTMICLKYSA-N 0 3 532.899 6.594 1 30 KKEFHN CCN(CC)Cc1cccc(/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)c1 ZINC000027097374 561838108 /nfs/dbraw/zinc/83/81/08/561838108.db2.gz GSPQGCUYEWVCMT-BGRVRVNUSA-N 0 3 568.932 7.892 1 30 KKEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Br)cc3c(=O)c21 ZINC000027099899 561838532 /nfs/dbraw/zinc/83/85/32/561838532.db2.gz YOWZLMSYAHNWHH-OIRWQNPYSA-N 0 3 520.393 5.780 1 30 KKEFHN COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N(C)C)(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027315316 561851509 /nfs/dbraw/zinc/85/15/09/561851509.db2.gz DATFLFHMJWWZJT-HHHXNRCGSA-N 0 3 692.688 6.208 1 30 KKEFHN COC(=O)c1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc43)c3ccc(Cl)c(Cl)c3)CC2)c([S@@](C)=O)c1 ZINC000027317121 561851743 /nfs/dbraw/zinc/85/17/43/561851743.db2.gz OJHOSFTWQCXDFZ-LQHGBSPUSA-N 0 3 690.693 7.668 1 30 KKEFHN CNCc1n[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 561858933 /nfs/dbraw/zinc/85/89/33/561858933.db2.gz GSEXKIPDORFXEH-JRVVOHRXSA-N 0 3 561.502 5.378 1 30 KKEFHN CN(C/C(=N\OCC(=O)N[O-])[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027881788 561889181 /nfs/dbraw/zinc/88/91/81/561889181.db2.gz BYIHDKGDBKWQLV-ZYKAFZOCSA-N 0 3 701.479 5.901 1 30 KKEFHN COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027890270 561889843 /nfs/dbraw/zinc/88/98/43/561889843.db2.gz HXMZUPPJLGAPIV-ABASDMJMSA-N 0 3 700.491 6.569 1 30 KKEFHN CN(C/C(=N\OCF)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894447 561890169 /nfs/dbraw/zinc/89/01/69/561890169.db2.gz HLSABUHKBONAJY-XTMMBBRYSA-N 0 3 660.445 7.323 1 30 KKEFHN COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027896499 561890299 /nfs/dbraw/zinc/89/02/99/561890299.db2.gz XFZQPQNPSOTOAL-GANGTWLCSA-N 0 3 686.508 7.042 1 30 KKEFHN CN(C/C(=N\OCCCn1cccn1)[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027900646 561890887 /nfs/dbraw/zinc/89/08/87/561890887.db2.gz IVKBBTLEZLRUHI-ZYMAJTIOSA-N 0 3 736.572 7.682 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028113354 561903425 /nfs/dbraw/zinc/90/34/25/561903425.db2.gz OZHWQXHMFVYGIW-VOTSOKGWSA-N 0 3 560.058 5.271 1 30 KKEFHN COc1cc2ncc(C#N)c(Nc3ccc(NCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028114348 561903539 /nfs/dbraw/zinc/90/35/39/561903539.db2.gz FRQFIGQZHAECJO-FNORWQNLSA-N 0 3 542.043 5.575 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028118777 561904249 /nfs/dbraw/zinc/90/42/49/561904249.db2.gz CAWAMBOTFXXXBZ-JXMROGBWSA-N 0 3 574.056 6.677 1 30 KKEFHN CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CCCCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000028125588 561904878 /nfs/dbraw/zinc/90/48/78/561904878.db2.gz IITZAVGTWUTYHX-DHZHZOJOSA-N 0 3 562.114 6.918 1 30 KKEFHN CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OCc1ccccc1 ZINC000028254332 561911327 /nfs/dbraw/zinc/91/13/27/561911327.db2.gz YBASQPCJYSWDGD-UHFFFAOYSA-N 0 3 667.736 7.949 1 30 KKEFHN CCNCc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(C(=O)c4ccccc4)cc3)n2)ccc1OC ZINC000028254930 561911366 /nfs/dbraw/zinc/91/13/66/561911366.db2.gz XMGRQZIVEVXCCV-UHFFFAOYSA-N 0 3 563.584 5.646 1 30 KKEFHN CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)cc(-c2ccccc2)c1[O-] ZINC000028257746 561911765 /nfs/dbraw/zinc/91/17/65/561911765.db2.gz VCUNTUDVAHSMIJ-UHFFFAOYSA-N 0 3 584.046 7.165 1 30 KKEFHN COc1ccc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)cc1CN(C)C ZINC000028258085 561911856 /nfs/dbraw/zinc/91/18/56/561911856.db2.gz PIHMGFOHFZTVQY-UHFFFAOYSA-N 0 3 528.366 5.674 1 30 KKEFHN CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Oc5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028260283 561912048 /nfs/dbraw/zinc/91/20/48/561912048.db2.gz CZRFRDAWELATKI-UHFFFAOYSA-N 0 3 592.626 5.543 1 30 KKEFHN N[C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028473057 561927273 /nfs/dbraw/zinc/92/72/73/561927273.db2.gz KYZDFCRRAMNNJS-QHCPKHFHSA-N 0 3 585.907 6.255 1 30 KKEFHN O=C(CCCCC(=O)NCCCC[NH+](Cc1ccccc1-c1ccccc1)Cc1ccccc1-c1ccccc1)N[O-] ZINC000028527740 561932528 /nfs/dbraw/zinc/93/25/28/561932528.db2.gz FQLRJVGDNRXIME-UHFFFAOYSA-N 0 3 563.742 6.985 1 30 KKEFHN C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCCN1CC[C@H](O)C1 ZINC000028529617 561934311 /nfs/dbraw/zinc/93/43/11/561934311.db2.gz NQXCSAUVOHBELW-PBBNMVCDSA-N 0 3 579.528 5.907 1 30 KKEFHN COc1ccc([C@@](C#N)(CCC(=O)OCCCN2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)C(C)C)cc1OC ZINC000028637489 561941717 /nfs/dbraw/zinc/94/17/17/561941717.db2.gz YBHDHWTWMFYGOP-VQJSHJPSSA-N 0 3 679.858 7.006 1 30 KKEFHN CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(CNc5ccc(Cl)cc5Cl)c4s3)cc2)CC1 ZINC000028639323 561942533 /nfs/dbraw/zinc/94/25/33/561942533.db2.gz LELGPHWFJKFZJG-UHFFFAOYSA-N 0 3 522.505 6.501 1 30 KKEFHN C[C@H]1CC[C@@H](CO)N1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650023 561945821 /nfs/dbraw/zinc/94/58/21/561945821.db2.gz JSBKWKUNFQUTEC-RZXUJQHOSA-N 0 3 525.068 5.540 1 30 KKEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1 ZINC000028764789 561959292 /nfs/dbraw/zinc/95/92/92/561959292.db2.gz IOKUPDFFGGHLDB-VQHVLOKHSA-N 0 3 553.588 5.638 1 30 KKEFHN CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1 ZINC000029039592 561990061 /nfs/dbraw/zinc/99/00/61/561990061.db2.gz BNYUGOVGEXCJEV-AJQTZOPKSA-N 0 3 587.642 6.135 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029245075 562010575 /nfs/dbraw/zinc/01/05/75/562010575.db2.gz CJYJOWAZZIYMCZ-SYEMBSTISA-N 0 3 692.941 7.821 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029245075 562010576 /nfs/dbraw/zinc/01/05/76/562010576.db2.gz CJYJOWAZZIYMCZ-SYEMBSTISA-N 0 3 692.941 7.821 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029319392 562012903 /nfs/dbraw/zinc/01/29/03/562012903.db2.gz CCKVLAJDRSTYTD-TUPNEFAXSA-N 0 3 680.930 7.631 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)C)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029319392 562012905 /nfs/dbraw/zinc/01/29/05/562012905.db2.gz CCKVLAJDRSTYTD-TUPNEFAXSA-N 0 3 680.930 7.631 1 30 KKEFHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464773 562023862 /nfs/dbraw/zinc/02/38/62/562023862.db2.gz GVUHBRBKGLCYFC-PMERELPUSA-N 0 3 702.903 6.135 1 30 KKEFHN C=C/C=C/[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c5n(c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)C(C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029470499 562025375 /nfs/dbraw/zinc/02/53/75/562025375.db2.gz ZRGQUTKIGUGVHA-BTXNTSPRSA-N 0 3 621.862 8.338 1 30 KKEFHN C=C/C=C/[C@@]1(C)[C@@H]2CC[C@@H]3Cc4c5cc6c(c7c(O)c(C(=C)C)n(c57)c4[C@]3(C)[C@@]2(C)CC[C@@H]1O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029470499 562025377 /nfs/dbraw/zinc/02/53/77/562025377.db2.gz ZRGQUTKIGUGVHA-BTXNTSPRSA-N 0 3 621.862 8.338 1 30 KKEFHN CC(C)CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351512 562058505 /nfs/dbraw/zinc/05/85/05/562058505.db2.gz LMVPVMRVMHDAFR-YQKLYGQBSA-N 0 3 571.663 5.944 1 30 KKEFHN CN1CCN(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 562058546 /nfs/dbraw/zinc/05/85/46/562058546.db2.gz XVSFYYGYTOVSTK-KODFZCBSSA-N 0 3 561.599 5.447 1 30 KKEFHN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)s4)c(OC)cc32)c(Cl)cc1Cl ZINC000037858227 562061737 /nfs/dbraw/zinc/06/17/37/562061737.db2.gz KLAGXVORWXBTRF-UHFFFAOYSA-N 0 3 537.472 6.697 1 30 KKEFHN CN(C)Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040413023 562075475 /nfs/dbraw/zinc/07/54/75/562075475.db2.gz UVEQLXUXABFFME-SANMLTNESA-N 0 3 516.049 5.242 1 30 KKEFHN Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000040428750 562076584 /nfs/dbraw/zinc/07/65/84/562076584.db2.gz AGIRJMNLRPFDMT-UOZOOGAGSA-N 0 3 511.665 7.400 1 30 KKEFHN CCCCCCCCCCCCCCOc1ccc(C(=O)[N-]C(=O)c2ccc[n+](CCC)c2)cc1OC ZINC000043411722 562648345 /nfs/dbraw/zinc/64/83/45/562648345.db2.gz IRQDYMZHLCXEOT-UHFFFAOYSA-O 0 3 511.727 7.043 1 30 KKEFHN CCCCCCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043574801 562649965 /nfs/dbraw/zinc/64/99/65/562649965.db2.gz WCOSRISHAVTTFS-QBROEMLDSA-N 0 3 527.787 6.159 1 30 KKEFHN CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 ZINC000044018143 562651472 /nfs/dbraw/zinc/65/14/72/562651472.db2.gz IKPQMICFOOPDAA-HSZRJFAPSA-N 0 3 506.691 5.683 1 30 KKEFHN N#Cc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4ccc(-c5ccccc5)cc4)c3)CC2)cc1 ZINC000045302368 562660569 /nfs/dbraw/zinc/66/05/69/562660569.db2.gz ILVWRGGEHVGKPF-UHFFFAOYSA-N 0 3 500.646 6.185 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049637815 562667603 /nfs/dbraw/zinc/66/76/03/562667603.db2.gz PQSKVQKWZVFHTI-IOWSBGEYSA-N 0 3 718.979 8.377 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC(C)=CC(=O)NC4CC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049637815 562667604 /nfs/dbraw/zinc/66/76/04/562667604.db2.gz PQSKVQKWZVFHTI-IOWSBGEYSA-N 0 3 718.979 8.377 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049682585 562669191 /nfs/dbraw/zinc/66/91/91/562669191.db2.gz BPUATNZEQPJMMQ-GVQNARJXSA-N 0 3 735.966 6.700 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NCC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049682585 562669192 /nfs/dbraw/zinc/66/91/92/562669192.db2.gz BPUATNZEQPJMMQ-GVQNARJXSA-N 0 3 735.966 6.700 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CC=C(c4ccc5c(c4OCC4CC4)CCCC5)CC3)cc2)cc1 ZINC000049746544 562674458 /nfs/dbraw/zinc/67/44/58/562674458.db2.gz KJSNXDDQDXKVNB-UHFFFAOYSA-N 0 3 559.754 7.192 1 30 KKEFHN CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c([O-])c(O)c2)C3=O)c1 ZINC000049777354 562679936 /nfs/dbraw/zinc/67/99/36/562679936.db2.gz VEFMPDZVTZNAQM-MIXAMLLLSA-N 0 3 576.646 5.599 1 30 KKEFHN CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c([O-])c(O)c2)C3=O)c1 ZINC000049777354 562679937 /nfs/dbraw/zinc/67/99/37/562679937.db2.gz VEFMPDZVTZNAQM-MIXAMLLLSA-N 0 3 576.646 5.599 1 30 KKEFHN COc1ccccc1CN1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000049780093 562681378 /nfs/dbraw/zinc/68/13/78/562681378.db2.gz KVIOSCVDMHFZSC-QNGWXLTQSA-N 0 3 639.627 7.991 1 30 KKEFHN C=C(C)[C@@H]1CC[C@]2(C3C=CC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780332 562681607 /nfs/dbraw/zinc/68/16/07/562681607.db2.gz NUYKRAQRSAIVEL-QNAGEJGSSA-N 0 3 508.787 8.141 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049792289 562684321 /nfs/dbraw/zinc/68/43/21/562684321.db2.gz LEDQJYALLOSVPH-URUHARSQSA-N 0 3 692.941 7.974 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CC)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049792289 562684322 /nfs/dbraw/zinc/68/43/22/562684322.db2.gz LEDQJYALLOSVPH-URUHARSQSA-N 0 3 692.941 7.974 1 30 KKEFHN CCCCCCCCCCCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000049850879 562688781 /nfs/dbraw/zinc/68/87/81/562688781.db2.gz NPWLZEOUCFSAOQ-UHFFFAOYSA-N 0 3 686.963 10.644 1 30 KKEFHN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863744 562689196 /nfs/dbraw/zinc/68/91/96/562689196.db2.gz HUALLQQWHQUTPB-DLEXKPQFSA-N 0 3 664.887 7.194 1 30 KKEFHN C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863744 562689197 /nfs/dbraw/zinc/68/91/97/562689197.db2.gz HUALLQQWHQUTPB-DLEXKPQFSA-N 0 3 664.887 7.194 1 30 KKEFHN CN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 ZINC000049881757 562691112 /nfs/dbraw/zinc/69/11/12/562691112.db2.gz ZLCJQOQCUYDZNR-UHFFFAOYSA-N 0 3 525.419 5.766 1 30 KKEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3ccccn3)cc2)CC1 ZINC000049933131 562694899 /nfs/dbraw/zinc/69/48/99/562694899.db2.gz JLJLHTHYQPNRLZ-UHFFFAOYSA-N 0 3 583.762 5.305 1 30 KKEFHN CC(C)(C)c1cccc(CN[C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000059049519 562701662 /nfs/dbraw/zinc/70/16/62/562701662.db2.gz SVZBUJIOBQPGEC-UDLQCLCKSA-N 0 3 584.598 5.018 1 30 in-vitro KKEFHN COC1CCN(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064261567 562704613 /nfs/dbraw/zinc/70/46/13/562704613.db2.gz GNEKQUCBCPJJEX-IQANXLHVSA-N 0 3 525.068 5.806 1 30 KKEFHN C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064527034 562706768 /nfs/dbraw/zinc/70/67/68/562706768.db2.gz RCZBGEWMFPGPIF-XORNHQRDSA-N 0 3 515.498 5.425 1 30 KKEFHN Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000066073960 562709640 /nfs/dbraw/zinc/70/96/40/562709640.db2.gz FPWCNBSUXRQTLF-JTHBVZDNSA-N 0 3 531.516 6.635 1 30 KKEFHN CO[C@@H](Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000066104436 562711715 /nfs/dbraw/zinc/71/17/15/562711715.db2.gz IHQHQYDJCSAWCM-SANMLTNESA-N 0 3 534.582 6.073 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccncc4)c3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073220446 562736239 /nfs/dbraw/zinc/73/62/39/562736239.db2.gz IHQVLYIGDGYRJA-UHFFFAOYSA-N 0 3 539.639 6.137 1 30 KKEFHN Cc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1 ZINC000073224780 562736732 /nfs/dbraw/zinc/73/67/32/562736732.db2.gz AKSBJSCHRGVNRM-UHFFFAOYSA-N 0 3 557.654 6.347 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccccc4)c3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073224838 562736761 /nfs/dbraw/zinc/73/67/61/562736761.db2.gz LYARJBPEOJCWQO-UHFFFAOYSA-N 0 3 538.651 6.742 1 30 KKEFHN N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccn3)c3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000073240611 562736882 /nfs/dbraw/zinc/73/68/82/562736882.db2.gz MBETWUSANGLLRC-UHFFFAOYSA-N 0 3 539.639 6.137 1 30 KKEFHN C=C(C(=O)OCCCCCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000073312055 562737905 /nfs/dbraw/zinc/73/79/05/562737905.db2.gz PFJGQZIBNINLHB-PUFWETDBSA-N 0 3 520.758 6.590 1 30 KKEFHN C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C#N)cc2)CC1 ZINC000082153694 562740193 /nfs/dbraw/zinc/74/01/93/562740193.db2.gz HHXWJTVWFOGNJU-NRFANRHFSA-N 0 3 561.517 5.811 1 30 KKEFHN COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(N[C@@H](CC[NH+](C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1 ZINC000095544838 562757890 /nfs/dbraw/zinc/75/78/90/562757890.db2.gz DGBYHJUCTVURMG-DHUJRADRSA-N 0 3 809.027 7.811 1 30 KKEFHN CCCCCCCCCCCCCC[N+](C)(C)CCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095561644 562763487 /nfs/dbraw/zinc/76/34/87/562763487.db2.gz VUCJUOMORJYBBS-UHFFFAOYSA-O 0 3 566.803 8.118 1 30 KKEFHN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](NC(=O)[C@H](C)N)CC[C@@]34C)[C@@H]2C1 ZINC000095577729 562771092 /nfs/dbraw/zinc/77/10/92/562771092.db2.gz UASNCLNTOSFQBJ-HJCNJGKSSA-N 0 3 554.816 5.972 1 30 KKEFHN CCC[NH+](CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c([O-])c5c(cc4O[C@]123)OC(C)(C)C=C5 ZINC000095588937 562774815 /nfs/dbraw/zinc/77/48/15/562774815.db2.gz LVBPROXCHBGDNY-VGVYAZIRSA-N 0 3 547.692 5.509 1 30 KKEFHN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592636 562776027 /nfs/dbraw/zinc/77/60/27/562776027.db2.gz NDMFPONKHVEFKT-JLOSPDJYSA-N 0 3 702.255 5.559 1 30 KKEFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccc3cnccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C ZINC000095594373 562776428 /nfs/dbraw/zinc/77/64/28/562776428.db2.gz GWLYQFYQKBGLGT-AKLJTMLOSA-N 0 3 793.955 5.308 1 30 KKEFHN CNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095595702 562776775 /nfs/dbraw/zinc/77/67/75/562776775.db2.gz XJGXNXYBRRLEED-UHFFFAOYSA-N 0 3 671.673 5.966 1 30 KKEFHN C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695981 562788485 /nfs/dbraw/zinc/78/84/85/562788485.db2.gz PZWAMLJMRJINKY-MHZLTWQESA-N 0 3 586.792 7.387 1 30 KKEFHN COc1ncccc1-c1ccccc1CN1c2ccc(N3CCNCC3)cc2Cc2cc(-c3ccc(C#N)cc3)oc2C1=O ZINC000096270545 562793227 /nfs/dbraw/zinc/79/32/27/562793227.db2.gz NCJWOQTWADZUFB-UHFFFAOYSA-N 0 3 581.676 6.050 1 30 KKEFHN CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272746 562794198 /nfs/dbraw/zinc/79/41/98/562794198.db2.gz AOSMXMQXMNTPTA-DEULAIJSSA-N 0 3 676.471 9.081 1 30 KKEFHN CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23 ZINC000096272755 562794244 /nfs/dbraw/zinc/79/42/44/562794244.db2.gz LALVBXRANWWZCQ-HUAZARHOSA-N 0 3 628.685 6.284 1 30 KKEFHN CCCCCCCCCCCCCCCCCC(=O)n1c2ccccc2c2c1cccc2OC[C@@H](O)CNCCOc1ccccc1OC ZINC000096939590 562804807 /nfs/dbraw/zinc/80/48/07/562804807.db2.gz RHGIAMRNZFSNJT-UMSFTDKQSA-N 0 3 672.951 10.113 1 30 KKEFHN O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944635 562813670 /nfs/dbraw/zinc/81/36/70/562813670.db2.gz OELAZIOOJNXHDH-BCVGDKJSSA-N 0 3 527.882 5.677 1 30 KKEFHN C=CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000103198936 562816002 /nfs/dbraw/zinc/81/60/02/562816002.db2.gz GTGLZPALDNZNII-MUUNZHRXSA-N 0 3 590.746 5.182 1 30 KKEFHN COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C)c2C#N)n1 ZINC000138517933 562831985 /nfs/dbraw/zinc/83/19/85/562831985.db2.gz HPMBFZIPRNMYPQ-UHFFFAOYSA-N 0 3 558.536 5.183 1 30 KKEFHN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCN(C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000164569385 562849610 /nfs/dbraw/zinc/84/96/10/562849610.db2.gz JUBHXYXBCRSDRN-NFBKMPQASA-N 0 3 667.577 6.642 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(Br)c2ccccc12 ZINC000169305682 562853454 /nfs/dbraw/zinc/85/34/54/562853454.db2.gz UNAKQLQHJGBRMY-SGXNBDLFSA-N 0 3 711.553 8.644 1 30 KKEFHN COc1ccc2c(cc(C#N)cc2C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c1 ZINC000169318216 562856088 /nfs/dbraw/zinc/85/60/88/562856088.db2.gz WZLOJPYJNHNCHL-GCDXOJGYSA-N 0 3 662.683 7.890 1 30 KKEFHN CN(C[C@@H](CCN1CCC(c2ccc(F)cc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc21 ZINC000169352830 562863257 /nfs/dbraw/zinc/86/32/57/562863257.db2.gz WYCHLXSSGXSMKZ-WWUDGXSDSA-N 0 3 650.647 8.020 1 30 KKEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H](N)CC(C)C)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353255 562863402 /nfs/dbraw/zinc/86/34/02/562863402.db2.gz GLAZWJAYNAGIDC-GBTABNTHSA-N 0 3 599.838 5.392 1 30 KKEFHN CCOC(=O)[C@@H](C(C)=O)[C@H](CC(=O)C(N=Nc1ccc(Cl)cc1)C(=O)C[C@H](c1ccc(O)c(OC)c1)[C@@H](C(C)=O)C(=O)OCC)c1ccc(O)c(OC)c1 ZINC000299847279 562889866 /nfs/dbraw/zinc/88/98/66/562889866.db2.gz AXEZVMSTOOLNED-NUPMYGGLSA-N 0 3 767.228 5.559 1 30 KKEFHN CCOC(=O)C1(c2ccccc2)CCN(CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1 ZINC000473247153 562904959 /nfs/dbraw/zinc/90/49/59/562904959.db2.gz ALDRVRZUYXXEDQ-DMFHDPHMSA-N 0 3 670.894 8.287 1 30 KKEFHN