smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3c(CC)c(O)c(cc32)C[C@H]([C@]2(O)CCC[C@H]3CC(=O)CC[C@H]32)OC1=O ZINC000150344582 291886880 /nfs/dbraw/zinc/88/68/80/291886880.db2.gz YEFZDQXVDNMWAX-LIYOODLQSA-N 0 0 699.841 5.124 1 30 biogenic,in-vitro KKEFRN C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919286 291892380 /nfs/dbraw/zinc/89/23/80/291892380.db2.gz YOBQUSJLRHUWTA-XUCYVHOTSA-N 0 0 642.742 5.228 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C[C@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C1CCCCC1)[C@@]2(O)OC ZINC000085546208 291896574 /nfs/dbraw/zinc/89/65/74/291896574.db2.gz GPJGLEVAFMMNDY-XLJLKLHLSA-N 0 0 618.814 6.698 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C[C@@]45O[C@@H]4C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]5CC[C@H]23)C1(C)C ZINC000095911319 291905787 /nfs/dbraw/zinc/90/57/87/291905787.db2.gz AOUOJKOZFHRAFF-ILDYRLKJSA-N 0 0 500.764 6.922 1 30 biogenic,in-vitro KKEFRN CC(C)CC/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@H]32)OC1=O ZINC000150344650 291912183 /nfs/dbraw/zinc/91/21/83/291912183.db2.gz SNOYYHIPGVPJCH-RFGBWZOLSA-N 0 0 654.800 6.185 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)[C@@H](C)CC)C2(C)C ZINC000095817190 291923734 /nfs/dbraw/zinc/92/37/34/291923734.db2.gz NKGGSOMLYCNUJX-AONXUVCLSA-N 0 0 602.809 5.219 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(C[C@H](O)CO)[C@H]2[NH2+]C[C@@](C)(O)[C@H](c3ccc(O)cc3)C#C[C@H](C[C@@H]2CCCCCC(=O)[O-])c2ccccc2CC1 ZINC000150343869 291933510 /nfs/dbraw/zinc/93/35/10/291933510.db2.gz BXXATSQWJHFDNI-KCNNCEFHSA-N 0 0 701.945 6.511 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#CC[C@@H](Cc2ccc(O)c(O)c2)[C@H]1O ZINC000085626145 291934273 /nfs/dbraw/zinc/93/42/73/291934273.db2.gz UZQQLTMYSLFQHB-DNJVCDIOSA-N 0 0 600.752 6.029 1 30 biogenic,in-vitro KKEFRN COC1CC(=O)C(=O)C(=CCCCCCC/C=C\CCCCCCCc2cc(O)cc(O)c2O)C1=O ZINC000095909627 291959679 /nfs/dbraw/zinc/95/96/79/291959679.db2.gz SGJKFNCBLGJQFX-IHWYPQMZSA-N 0 0 500.632 6.468 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2C#CCc3cc(O)c(OC)cc3CC[C@H](OC(C)=O)C[C@@H](OC(=O)Cc3ccc4cc(O)ccc4c3)C2)ccc1O ZINC000085595511 291972680 /nfs/dbraw/zinc/97/26/80/291972680.db2.gz OGQPLDZFFRPUMQ-NRMCGMLCSA-N 0 0 638.713 6.116 1 30 biogenic,in-vitro KKEFRN COc1cc([C@H]2CC(=O)C[C@H](O)[C@H](C3(c4ccc(O)c(O)c4)CCCC3)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626148 291975144 /nfs/dbraw/zinc/97/51/44/291975144.db2.gz KBOYZRQTDCERTI-RUVJKBOKSA-N 0 0 554.683 6.000 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CCC[C@]12CCCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542325 291985225 /nfs/dbraw/zinc/98/52/25/291985225.db2.gz VSCTYTHJUDJJNY-DCRGFWQBSA-N 0 0 588.829 7.742 1 30 biogenic,in-vitro KKEFRN [NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCC[C@H]2C/C=C\C[C@@H](C(=O)[O-])[C@@]34C[C@@H]5C=c6ccccc6=C[C@@H]5C[C@@H]3CCc3ccc(cc34)C[C@@H]2c2ccc(O)cc2)CC1 ZINC000085488894 291991069 /nfs/dbraw/zinc/99/10/69/291991069.db2.gz VJEMRACBSYDOKY-YULKKWDLSA-N 0 0 752.052 8.938 1 30 biogenic,in-vitro KKEFRN CC1(C)CC(=O)C2=C(C1)OC1(C[C@@H]2c2ccc(Cl)cc2)C[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1 ZINC000001860540 561679764 /nfs/dbraw/zinc/67/97/64/561679764.db2.gz KSFUQJLKQNDMGJ-HRPAVAKOSA-N 0 0 565.537 8.684 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000003943764 561689671 /nfs/dbraw/zinc/68/96/71/561689671.db2.gz IQDPQNZYVDAQDB-JPFNMMHYSA-N 0 0 551.558 7.114 1 30 KKEFRN COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1 ZINC000003923959 561686158 /nfs/dbraw/zinc/68/61/58/561686158.db2.gz CQIQKDQFHVTTKM-NDEPHWFRSA-N 0 0 572.749 5.118 1 30 KKEFRN C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1 ZINC000003937834 561688696 /nfs/dbraw/zinc/68/86/96/561688696.db2.gz KYNCKSRRIFFPJS-GOTSBHOMSA-N 0 0 584.673 5.305 1 30 KKEFRN O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1 ZINC000003956245 561690899 /nfs/dbraw/zinc/69/08/99/561690899.db2.gz QRGDJLLTPXLDFW-UHFFFAOYSA-N 0 0 531.472 6.414 1 30 KKEFRN O=C(Nc1cccc(F)c1)N1CC[C@]2(C1)CCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 ZINC000003956320 561690961 /nfs/dbraw/zinc/69/09/61/561690961.db2.gz SHQIJZQHQXJQAN-JOCHJYFZSA-N 0 0 517.445 6.024 1 30 KKEFRN COc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C\c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579453 561696766 /nfs/dbraw/zinc/69/67/66/561696766.db2.gz JXNMNOVCKPZDFB-MXAYSNPKSA-N 0 0 500.001 5.729 1 30 KKEFRN CCOCc1c(C)cc(C)c([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(=O)OCC)c1C ZINC000005582041 561697073 /nfs/dbraw/zinc/69/70/73/561697073.db2.gz TVISPYCTOPGGTB-QSYCCZFCSA-N 0 0 548.683 6.472 1 30 KKEFRN Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000005767473 561698130 /nfs/dbraw/zinc/69/81/30/561698130.db2.gz KSEVSZOOMUWSRV-YVGXBJCXSA-N 0 0 501.546 5.032 1 30 KKEFRN CCCCCOc1ccc(/C=N\c2ccc(-c3ccc(/N=C\c4ccc(OCCCCC)cc4)c(OC)c3)cc2OC)cc1 ZINC000005767684 561698149 /nfs/dbraw/zinc/69/81/49/561698149.db2.gz RAOGQXIMGQUEKD-VUBYRZNDSA-N 0 0 592.780 10.010 1 30 KKEFRN CC(C)(CC#N)c1cc(CC(C)(C)c2cc(CC(C)(C)c3cc(C(C)(C)C4(C)OCCO4)no3)no2)no1 ZINC000005823037 561698787 /nfs/dbraw/zinc/69/87/87/561698787.db2.gz BAUSENVLYRYZBL-UHFFFAOYSA-N 0 0 524.662 5.923 1 30 KKEFRN CCCCSC(=CC(=O)c1cccc(C(=O)C=C(SCCCC)SCCCC)n1)SCCCC ZINC000005839630 561699191 /nfs/dbraw/zinc/69/91/91/561699191.db2.gz ICYSZPDXZPQNKI-UHFFFAOYSA-N 0 0 539.898 9.263 1 30 KKEFRN COc1ccc(C[C@@H]2OC3(C=CC(=O)C[C@H]3Sc3ccccc3)O[C@H]2Cc2ccc(OC)cc2)cc1 ZINC000006041746 561702418 /nfs/dbraw/zinc/70/24/18/561702418.db2.gz IJQSOOQLODLVKN-YTCPBCGMSA-N 0 0 502.632 5.659 1 30 KKEFRN COc1ccccc1C[C@@H]1OC2(C=CC(=O)C[C@@H]2SC(=O)c2ccccc2)O[C@H]1Cc1ccccc1OC ZINC000006041743 561702460 /nfs/dbraw/zinc/70/24/60/561702460.db2.gz IOFKSFCGQXUKRT-AWCRTANDSA-N 0 0 530.642 5.441 1 30 KKEFRN CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[NH2+]CCC(=O)[O-] ZINC000006717452 561703084 /nfs/dbraw/zinc/70/30/84/561703084.db2.gz WKUPACYIFYSYLA-HNSNBQBZSA-N 0 0 504.593 6.821 1 30 KKEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017918 561703472 /nfs/dbraw/zinc/70/34/72/561703472.db2.gz VCZVMKCTCKKSFU-XEAFTEEUSA-N 0 0 642.708 5.315 1 30 KKEFRN C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035650 561704649 /nfs/dbraw/zinc/70/46/49/561704649.db2.gz FWXQUHUHUSJCBT-DKEPJQAKSA-N 0 0 637.817 7.711 1 30 KKEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1 ZINC000008035677 561704654 /nfs/dbraw/zinc/70/46/54/561704654.db2.gz COXCBWOJSMPVTM-YGKHEXJFSA-N 0 0 688.821 7.653 1 30 KKEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1 ZINC000008035686 561704767 /nfs/dbraw/zinc/70/47/67/561704767.db2.gz FNYQWTVKTSKSSE-CXLIUHDBSA-N 0 0 623.754 5.629 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000008679880 561706732 /nfs/dbraw/zinc/70/67/32/561706732.db2.gz PDGUSTIRXLZMLI-PGAIACIJSA-N 0 0 636.749 6.094 3 30 KKEFRN CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679851 561706762 /nfs/dbraw/zinc/70/67/62/561706762.db2.gz CYRHDLCYBXCGFT-DXKJEYIASA-N 0 0 626.713 6.005 1 30 KKEFRN COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3ccc(SC(F)F)cc3)c2)cc1 ZINC000008686731 561707549 /nfs/dbraw/zinc/70/75/49/561707549.db2.gz SNEOEQKTQRSGSP-UHFFFAOYSA-N 0 0 564.705 6.440 3 30 aggregator KKEFRN COc1cc(CCCN(C(=S)NCCc2ccccc2)C(c2ccccc2)c2ccccc2)ccc1O ZINC000013487694 561715251 /nfs/dbraw/zinc/71/52/51/561715251.db2.gz GPVFYTSYLLPLGP-UHFFFAOYSA-N 0 0 510.703 6.954 1 30 KKEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c2cccc3C(C)(C)C)cc1 ZINC000013489439 561715729 /nfs/dbraw/zinc/71/57/29/561715729.db2.gz NYEXRVCCRODWLT-UHFFFAOYSA-N 0 0 519.623 5.055 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Cl)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000013558259 561719207 /nfs/dbraw/zinc/71/92/07/561719207.db2.gz BGIILHILESNLDR-CFZUYSGLSA-N 0 0 501.151 7.873 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587353 561720656 /nfs/dbraw/zinc/72/06/56/561720656.db2.gz HSMBIOOZBSGLTB-VWLOTQADSA-N 0 0 504.377 5.142 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cccc(Cl)c2Cl)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587360 561720680 /nfs/dbraw/zinc/72/06/80/561720680.db2.gz NMLGTGOKSLHKRQ-RUZDIDTESA-N 0 0 504.377 5.142 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cc(Cl)ccc2Cl)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587358 561720683 /nfs/dbraw/zinc/72/06/83/561720683.db2.gz YBYDQOIAYNOCOH-RUZDIDTESA-N 0 0 504.377 5.142 1 30 KKEFRN COc1ccc(C(=O)Nc2ccc(-c3ccccc3C#N)cc2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643471 561722467 /nfs/dbraw/zinc/72/24/67/561722467.db2.gz NXFWNWTZOXXZMI-UHFFFAOYSA-N 0 0 517.412 7.414 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccccc1 ZINC000013687707 561724859 /nfs/dbraw/zinc/72/48/59/561724859.db2.gz WQBQPOPGGOTFKA-JGCGQSQUSA-N 0 0 523.585 6.288 3 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC(C)C ZINC000013687658 561724875 /nfs/dbraw/zinc/72/48/75/561724875.db2.gz GPDJHKCBUGJUDA-PMERELPUSA-N 0 0 503.595 5.739 3 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC1CC1 ZINC000013687640 561724909 /nfs/dbraw/zinc/72/49/09/561724909.db2.gz KLMRSCVSKGLWDZ-PMERELPUSA-N 0 0 501.579 5.493 3 30 KKEFRN CCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC ZINC000013782764 561729819 /nfs/dbraw/zinc/72/98/19/561729819.db2.gz PNWNVISGMUONQD-RRPNLBNLSA-N 0 0 519.686 5.334 1 30 KKEFRN CCCCCCCCCCCCCCCCOCC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014087996 561736141 /nfs/dbraw/zinc/73/61/41/561736141.db2.gz KALMFCKKFCXIIR-MHZLTWQESA-O 0 0 538.727 6.646 1 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000014114223 561736698 /nfs/dbraw/zinc/73/66/98/561736698.db2.gz PHQCODPCXIGJGK-UHFFFAOYSA-N 0 0 597.801 6.443 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000014164390 561737134 /nfs/dbraw/zinc/73/71/34/561737134.db2.gz QSENMPAGYMUVDE-UHFFFAOYSA-N 0 0 565.099 5.498 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOCCO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000014163822 561737149 /nfs/dbraw/zinc/73/71/49/561737149.db2.gz XFEMWIUWAKCBPD-WTMVGVENSA-N 0 0 557.713 6.686 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000014164601 561737226 /nfs/dbraw/zinc/73/72/26/561737226.db2.gz HOXZKLJQMVOWCB-SSEXGKCCSA-N 0 0 586.618 5.759 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(O)c(O)cc2[C@H]1Cc1ccccc1 ZINC000014262067 561738609 /nfs/dbraw/zinc/73/86/09/561738609.db2.gz SGZBGAARKGBOCT-HWNQJZBBSA-N 0 0 519.770 8.804 1 30 KKEFRN CN(C)C(=O)n1cc(/C(=N/O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000014263360 561738768 /nfs/dbraw/zinc/73/87/68/561738768.db2.gz DACOCEOSRMKXAC-UAUHELFYSA-N 0 0 525.609 6.194 1 30 KKEFRN CCCCCCCCCCCCCCC(=O)CCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000014262441 561738770 /nfs/dbraw/zinc/73/87/70/561738770.db2.gz XHRCJQHGNLCWDA-MHZLTWQESA-O 0 0 538.727 6.298 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2[nH]1 ZINC000014277842 561739000 /nfs/dbraw/zinc/73/90/00/561739000.db2.gz PSLGAOQUNMQKFT-UHFFFAOYSA-N 0 0 611.856 9.377 1 30 KKEFRN CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000014286005 561739153 /nfs/dbraw/zinc/73/91/53/561739153.db2.gz VGOIOMRNPIXNIH-UHFFFAOYSA-N 0 0 538.693 6.990 1 30 KKEFRN N#CN=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1 ZINC000014943473 561741900 /nfs/dbraw/zinc/74/19/00/561741900.db2.gz IDJJIONXVHIMRD-FYZVQMPESA-N 0 0 542.768 5.546 1 30 KKEFRN CN(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 ZINC000014945125 561742788 /nfs/dbraw/zinc/74/27/88/561742788.db2.gz RJINUSFBYKYLTQ-UHFFFAOYSA-N 0 0 518.668 5.562 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc32)c(C)cc1Cl ZINC000014945436 561743090 /nfs/dbraw/zinc/74/30/90/561743090.db2.gz CWCOWPZQFWSBMR-UHFFFAOYSA-N 0 0 533.028 5.693 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(-c5ccccc5)cc4)ccc32)c(Cl)cc1Cl ZINC000014945500 561743154 /nfs/dbraw/zinc/74/31/54/561743154.db2.gz NWUXQHLXYBMHLB-BQYQJAHWSA-N 0 0 522.435 9.003 1 30 KKEFRN C=CCN1C(=O)N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000014946454 561743970 /nfs/dbraw/zinc/74/39/70/561743970.db2.gz AFJXCHNRSQQDSV-ZRTHHSRSSA-N 0 0 506.646 5.208 1 30 KKEFRN O/N=C1C(=C/c2ccc(Oc3ccccc3)cc2)/CCC[C@H]/1[C@H](NO)c1ccc(Oc2ccccc2)cc1 ZINC000017195882 561754268 /nfs/dbraw/zinc/75/42/68/561754268.db2.gz PWRSGJIYSDCUGZ-KAWNHFHYSA-N 0 0 506.602 8.005 1 30 KKEFRN CCCN[C@@H](C#N)c1ccc(OCCCCCCCCCCOc2ccc([C@@H](C#N)NCCC)cc2)cc1 ZINC000017257263 561754479 /nfs/dbraw/zinc/75/44/79/561754479.db2.gz VXOXDRKMRRAAPN-MEKGRNQZSA-N 0 0 518.746 7.394 1 30 KKEFRN C#C/C=C\[C@H](O)CCCCCCCCCCC/C=C\CCCCCCCCCCC[C@H](O)C#CC#CC#CCO ZINC000015272388 561752964 /nfs/dbraw/zinc/75/29/64/561752964.db2.gz GYPGBMYPYGLPRH-TVTFRJMBSA-N 0 0 548.852 8.039 1 30 KKEFRN 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566.658 5.480 1 30 KKEFRN O=C(CN(C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCc2ccccc21)NO ZINC000026674421 561813454 /nfs/dbraw/zinc/81/34/54/561813454.db2.gz HJASPQSKQSRTLC-XIFFEERXSA-N 0 0 606.723 6.357 1 30 KKEFRN O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO ZINC000026718482 561814691 /nfs/dbraw/zinc/81/46/91/561814691.db2.gz UFTKNLSTJLMVEM-UHFFFAOYSA-N 0 0 608.739 6.303 1 30 KKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccc(I)cc1)CC1=CC(=O)CC[C@@]13C ZINC000026748774 561819248 /nfs/dbraw/zinc/81/92/48/561819248.db2.gz VEUHCSMDWHNLGC-RGJWXQDMSA-N 0 0 520.476 6.463 1 30 KKEFRN CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)NN4CCOCC4)CC[C@]3(C)CC[C@]21C ZINC000026975310 561830784 /nfs/dbraw/zinc/83/07/84/561830784.db2.gz JAMUYUQSXOUERI-YFRSDXKBSA-N 0 0 554.816 5.691 1 30 KKEFRN Cc1ncc(CN(CC2CC2)c2ccc(S(=O)(=O)c3ccccc3)c(C)c2)n1Cc1ccc(C#N)cc1 ZINC000026993803 561832968 /nfs/dbraw/zinc/83/29/68/561832968.db2.gz DYKWNLRBMSFQBA-UHFFFAOYSA-N 0 0 510.663 5.669 1 30 KKEFRN O=C(C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)[C@@H]1C(=O)Oc1ccccc1)Oc1ccccc1 ZINC000027085021 561835978 /nfs/dbraw/zinc/83/59/78/561835978.db2.gz HUTHKGRQBAUGSF-VLQYGHLVSA-N 0 0 652.699 7.379 1 30 KKEFRN CC(=O)/C(=C\[C@@H]1O[C@H](c2ccccc2)O[C@H](CC(=O)Oc2ccccc2)[C@H]1C(=O)Oc1ccccc1)C(=O)Nc1ccccc1 ZINC000027087078 561836434 /nfs/dbraw/zinc/83/64/34/561836434.db2.gz DUTSDTFAZLDKBF-PWXBSOETSA-N 0 0 605.643 5.841 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(NC(=O)c2ccn3c2CS[C@H]3c2cccnc2)c1 ZINC000027090710 561837152 /nfs/dbraw/zinc/83/71/52/561837152.db2.gz RRSDEWSSFRFCCZ-AOEVGCLASA-N 0 0 569.687 5.827 1 30 KKEFRN CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000027100034 561838534 /nfs/dbraw/zinc/83/85/34/561838534.db2.gz MDNBGABATBOAOY-YCLCTBJKSA-N 0 0 573.734 5.489 1 30 KKEFRN 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561842840 /nfs/dbraw/zinc/84/28/40/561842840.db2.gz WNEBUYXXZNYOIF-LSYYVWMOSA-N 0 0 585.767 5.960 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187273 561842847 /nfs/dbraw/zinc/84/28/47/561842847.db2.gz WNEBUYXXZNYOIF-LEAFIULHSA-N 0 0 585.767 5.960 1 30 KKEFRN C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3-c3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1 ZINC000027311118 561850780 /nfs/dbraw/zinc/85/07/80/561850780.db2.gz ZLSHBSVYMZHXHG-LJQANCHMSA-N 0 0 508.578 5.784 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2cccc(Cl)c2)c1 ZINC000027318443 561852179 /nfs/dbraw/zinc/85/21/79/561852179.db2.gz IGCORMDACWRGMB-HKBQPEDESA-N 0 0 630.026 7.054 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(I)c1 ZINC000027319882 561852452 /nfs/dbraw/zinc/85/24/52/561852452.db2.gz ZLNNDPISKMQXCE-RUZDIDTESA-N 0 0 595.828 5.093 1 30 KKEFRN 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ZINC000029210697 562005824 /nfs/dbraw/zinc/00/58/24/562005824.db2.gz FFARQPCCHAWUOM-UHFFFAOYSA-N 0 0 514.651 5.612 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ccccc2)cc1 ZINC000029212122 562005915 /nfs/dbraw/zinc/00/59/15/562005915.db2.gz BJFKJWBIIASAMU-UHFFFAOYSA-N 0 0 526.662 6.111 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccc2c(c1)CCCC2 ZINC000029212250 562005922 /nfs/dbraw/zinc/00/59/22/562005922.db2.gz DRVXNKXBSICBHX-UHFFFAOYSA-N 0 0 552.078 5.976 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]([NH2+]Cc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029229068 562009049 /nfs/dbraw/zinc/00/90/49/562009049.db2.gz LVJWJCSHBVDKJR-VVHWOMEHSA-N 0 0 621.826 6.883 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010377 /nfs/dbraw/zinc/01/03/77/562010377.db2.gz YUVAYACCIYHRKR-PJAMLGSOSA-N 0 0 652.876 6.898 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011461 /nfs/dbraw/zinc/01/14/61/562011461.db2.gz XFIFPGHLVSWUEW-TUPNEFAXSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012469 /nfs/dbraw/zinc/01/24/69/562012469.db2.gz AGUNBRWLTGHKPD-RBSKDOAYSA-N 0 0 666.903 7.241 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012575 /nfs/dbraw/zinc/01/25/75/562012575.db2.gz SMIVUCWCHVDDNF-OINZXYFISA-N 0 0 728.974 8.469 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012631 /nfs/dbraw/zinc/01/26/31/562012631.db2.gz SRQTUWSYXAKXRY-NCDWYFPQSA-N 0 0 722.967 7.401 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012887 /nfs/dbraw/zinc/01/28/87/562012887.db2.gz CCKVLAJDRSTYTD-IGFOHUBHSA-N 0 0 680.930 7.631 1 30 KKEFRN COc1ccc(Oc2cccc([C@H](CC(=O)NO)S(=O)(=O)c3ccc(OC)c(OC4CCCC4)c3)c2)cc1 ZINC000029393114 562017982 /nfs/dbraw/zinc/01/79/82/562017982.db2.gz OHZWWRAGTGIQOP-MHZLTWQESA-N 0 0 541.622 5.228 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000029396255 562018637 /nfs/dbraw/zinc/01/86/37/562018637.db2.gz QBMUMRMUINHRDD-TXWPPNMMSA-N 0 0 515.528 6.324 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1cccc(Cl)c1Cl ZINC000029403097 562020141 /nfs/dbraw/zinc/02/01/41/562020141.db2.gz AYRCURACJLJEII-LLWAOTHSSA-N 0 0 502.394 6.304 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000029403092 562020182 /nfs/dbraw/zinc/02/01/82/562020182.db2.gz SCVBUKNRSNCNBR-NLBJRWGNSA-N 0 0 519.491 6.155 1 30 KKEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(C(F)(F)F)cc1 ZINC000029465375 562024186 /nfs/dbraw/zinc/02/41/86/562024186.db2.gz QHYMVYULGONNSO-CTNGQTDRSA-N 0 0 550.653 5.595 1 30 KKEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1cncn1C2 ZINC000029488408 562028790 /nfs/dbraw/zinc/02/87/90/562028790.db2.gz QIQWUVXAQGNSCR-PSXMRANNSA-N 0 0 589.699 7.314 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@]13O[C@H]1C[C@@H]1[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2 ZINC000029551449 562031202 /nfs/dbraw/zinc/03/12/02/562031202.db2.gz ZJTPDYWAYXCADI-XDNNHKPSSA-N 0 0 528.774 7.104 1 30 KKEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC1CCCCC1 ZINC000029566351 562034435 /nfs/dbraw/zinc/03/44/35/562034435.db2.gz VGWROGCNEHPXRP-NYKRYVCLSA-N 0 0 654.893 5.086 1 30 KKEFRN C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@]12O[C@H]1CCC2=O ZINC000033913577 562037871 /nfs/dbraw/zinc/03/78/71/562037871.db2.gz OXMWAECOOQPVRR-LHTAJQNGSA-N 0 0 500.591 5.174 1 30 KKEFRN COC(=O)COc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C(=O)OC[C@@]5(CO)CC(=C(C)C)C(=O)O5)cc4)cc3)cc2)cc1 ZINC000034800532 562040861 /nfs/dbraw/zinc/04/08/61/562040861.db2.gz NYJOQTLDVFCOOV-QLKFWGTOSA-N 0 0 678.737 5.609 1 30 KKEFRN COC(=O)COc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C(=O)OC[C@]5(CO)CC(=C(C)C)C(=O)O5)cc4)cc3)cc2)cc1 ZINC000034800531 562040884 /nfs/dbraw/zinc/04/08/84/562040884.db2.gz NYJOQTLDVFCOOV-VZUYHUTRSA-N 0 0 678.737 5.609 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000036126969 562047762 /nfs/dbraw/zinc/04/77/62/562047762.db2.gz PHNLFNFZXYQSRZ-UHFFFAOYSA-N 0 0 525.759 9.406 1 30 KKEFRN C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1OCC)O2 ZINC000035904324 562045650 /nfs/dbraw/zinc/04/56/50/562045650.db2.gz SEQJPQCNWROLIZ-WZMUHWBOSA-N 0 0 523.651 6.062 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000035967364 562045884 /nfs/dbraw/zinc/04/58/84/562045884.db2.gz KEMVYVHXUKAHGL-XMXZDHAFSA-N 0 0 732.833 11.590 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c21 ZINC000036241720 562051982 /nfs/dbraw/zinc/05/19/82/562051982.db2.gz QMJPNYIXFIRYEB-UHFFFAOYSA-N 0 0 554.724 8.749 1 30 KKEFRN CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC ZINC000036241671 562052018 /nfs/dbraw/zinc/05/20/18/562052018.db2.gz RLTPZUSUQSRDNG-UHFFFAOYSA-N 0 0 526.670 7.968 1 30 KKEFRN CCCCCCCS(=O)(=O)N(CCC)CC[N@@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000036247968 562052349 /nfs/dbraw/zinc/05/23/49/562052349.db2.gz UIUBVBCFEDPSBT-XUEBXJBISA-N 0 0 588.767 5.277 1 30 KKEFRN Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1[C@H](Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268710 562052674 /nfs/dbraw/zinc/05/26/74/562052674.db2.gz NSHNYBPSXRQLAS-GOSISDBHSA-N 0 0 587.410 6.518 1 30 KKEFRN CC(=O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268692 562052698 /nfs/dbraw/zinc/05/26/98/562052698.db2.gz MRMYLNGCVNQSLI-GOSISDBHSA-N 0 0 615.420 6.412 1 30 KKEFRN C[C@@H](c1cc[n+]([O-])cc1)[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268717 562052714 /nfs/dbraw/zinc/05/27/14/562052714.db2.gz ODBDVZDFRNCOCN-RNODOKPDSA-N 0 0 587.410 6.771 1 30 KKEFRN C[C@@H](O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268738 562052773 /nfs/dbraw/zinc/05/27/73/562052773.db2.gz YYRKCTWXRHKWET-FZKQIMNGSA-N 0 0 617.436 6.263 1 30 KKEFRN CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc32)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000036268854 562052908 /nfs/dbraw/zinc/05/29/08/562052908.db2.gz QIGAIOOPCCZYDO-UHFFFAOYSA-N 0 0 540.689 6.231 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000036331390 562056480 /nfs/dbraw/zinc/05/64/80/562056480.db2.gz LOUMMZSTIWRGJY-UHFFFAOYSA-N 0 0 599.801 9.419 1 30 KKEFRN CCCCCCCCCCCCc1cnn([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)c1 ZINC000036331495 562056522 /nfs/dbraw/zinc/05/65/22/562056522.db2.gz LIMAZAKIEPWZBG-HKBQPEDESA-N 0 0 535.729 7.600 1 30 KKEFRN Fc1cc(F)cc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccc(C(F)(F)F)cc2)c1 ZINC000036322372 562055239 /nfs/dbraw/zinc/05/52/39/562055239.db2.gz KPIMWNCJJPAYBB-UHFFFAOYSA-N 0 0 553.457 6.781 1 30 KKEFRN CCN(Cc1nc[nH]n1)[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 562055357 /nfs/dbraw/zinc/05/53/57/562055357.db2.gz LODDXUXHYQZBEM-LMIIYESCSA-N 0 0 544.515 6.896 1 30 KKEFRN C[C@@H](O[C@H]1CC[C@@H](N(C)c2cnccn2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330257 562055477 /nfs/dbraw/zinc/05/54/77/562055477.db2.gz CPYUQXLLIOFGQM-LMIIYESCSA-N 0 0 527.484 7.182 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000036330341 562055700 /nfs/dbraw/zinc/05/57/00/562055700.db2.gz MNPYPTARPHSYID-UHFFFAOYSA-N 0 0 613.909 8.811 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC ZINC000036331414 562056542 /nfs/dbraw/zinc/05/65/42/562056542.db2.gz ZNCZNPQDYUXVRR-UHFFFAOYSA-N 0 0 520.787 8.398 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)Nc1ccc(F)cc1F ZINC000036330935 562056031 /nfs/dbraw/zinc/05/60/31/562056031.db2.gz LFWPWLRPDFFJNH-UHFFFAOYSA-N 0 0 590.784 9.584 1 30 KKEFRN CCCCCCCN(CCCCCSc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F ZINC000036330905 562056033 /nfs/dbraw/zinc/05/60/33/562056033.db2.gz HJYLJHRLKSUWNJ-UHFFFAOYSA-N 0 0 515.674 7.517 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330970 562056123 /nfs/dbraw/zinc/05/61/23/562056123.db2.gz MWDBDXYHNJXGND-SSEXGKCCSA-N 0 0 521.790 8.833 1 30 KKEFRN CCCCCCCCCCCCn1nnc(C2(C(=O)Nc3c(OC)cc(OC)cc3OC)CCCC2)n1 ZINC000036331032 562056128 /nfs/dbraw/zinc/05/61/28/562056128.db2.gz BXRGNWVAOFITIB-UHFFFAOYSA-N 0 0 515.699 6.070 1 30 KKEFRN CCCCCCCCCCCCc1noc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331523 562056680 /nfs/dbraw/zinc/05/66/80/562056680.db2.gz JENIFKLWMQEIFK-MUUNZHRXSA-N 0 0 537.701 7.329 1 30 KKEFRN COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC=O)C(=O)NCCc3c4ccccc4[nH]c3-c3ccccc3)c2c1 ZINC000036338701 562057122 /nfs/dbraw/zinc/05/71/22/562057122.db2.gz LWJWEMUCBHIFPY-XIFFEERXSA-N 0 0 592.740 6.169 1 30 KKEFRN CS(=O)(=O)N1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351641 562058819 /nfs/dbraw/zinc/05/88/19/562058819.db2.gz CEAIHMRPVZRVTA-PMERELPUSA-N 0 0 597.568 5.742 1 30 KKEFRN C=CCC[C@@]1(C(=O)c2ccccc2)C(=O)C(CC=C(C)C)=C(OC)[C@@](CC=C(C)C)(CCC=C(C)C)C1=O ZINC000036381744 562059788 /nfs/dbraw/zinc/05/97/88/562059788.db2.gz NYJSXMXLIYTZCE-SZAHLOSFSA-N 0 0 516.722 8.320 1 30 KKEFRN CCCCCCCCCCCCc1cn([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)cn1 ZINC000036331516 562056659 /nfs/dbraw/zinc/05/66/59/562056659.db2.gz HVJJIHHEOAANCE-HKBQPEDESA-N 0 0 535.729 7.600 1 30 KKEFRN Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2 ZINC000038139892 562062706 /nfs/dbraw/zinc/06/27/06/562062706.db2.gz JELBGCMYZJIDOS-MFACQUFMSA-N 0 0 571.633 5.294 1 30 KKEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1 ZINC000038146287 562065225 /nfs/dbraw/zinc/06/52/25/562065225.db2.gz FNYQWTVKTSKSSE-UVQHEHCOSA-N 0 0 623.754 5.629 3 30 KKEFRN CCCCCCCCCCCC(=O)CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148622 562065777 /nfs/dbraw/zinc/06/57/77/562065777.db2.gz QOSOYUYUIGBXTE-HHHXNRCGSA-O 0 0 538.727 6.298 1 30 KKEFRN CCCCCCCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC(c3ccccc3)=NO2)CC1 ZINC000038151106 562066729 /nfs/dbraw/zinc/06/67/29/562066729.db2.gz XODCAXWFOMSVJX-UHFFFAOYSA-N 0 0 580.773 7.388 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000038151141 562066860 /nfs/dbraw/zinc/06/68/60/562066860.db2.gz JIDBIGAGZBBGKD-HSZRJFAPSA-N 0 0 520.114 6.327 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000038151140 562066867 /nfs/dbraw/zinc/06/68/67/562066867.db2.gz JIDBIGAGZBBGKD-QHCPKHFHSA-N 0 0 520.114 6.327 3 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N=c2ccn(CC)cc2)C1 ZINC000038157346 562068836 /nfs/dbraw/zinc/06/88/36/562068836.db2.gz HJGMLIHBBWUCJL-IGYGKHONSA-N 0 0 532.810 8.229 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2F)c1)C(F)(F)F ZINC000038157985 562069839 /nfs/dbraw/zinc/06/98/39/562069839.db2.gz KXSXYCSOMCYPSO-FQEVSTJZSA-N 0 0 539.394 6.924 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(OC)c1 ZINC000038361395 562071163 /nfs/dbraw/zinc/07/11/63/562071163.db2.gz NDIJOBSRBGJONS-UHFFFAOYSA-O 0 0 604.770 9.039 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1OC ZINC000038361391 562071172 /nfs/dbraw/zinc/07/11/72/562071172.db2.gz IWODBQBRBRSASQ-UHFFFAOYSA-O 0 0 604.770 9.039 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1 ZINC000038361412 562071192 /nfs/dbraw/zinc/07/11/92/562071192.db2.gz PPRKJTGUSBQTMQ-MGBGTMOVSA-O 0 0 634.796 8.282 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3CC(C)C)c2)c1OC ZINC000038361435 562071240 /nfs/dbraw/zinc/07/12/40/562071240.db2.gz SQVWNFLYUFBEDQ-UHFFFAOYSA-O 0 0 646.851 9.929 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C[C@@H](O)CC23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000039034767 562072711 /nfs/dbraw/zinc/07/27/11/562072711.db2.gz GRHLVEDNKGFBSH-JJUOAUQGSA-N 0 0 534.825 7.677 1 30 in-vitro KKEFRN C#C[C@H](O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCC[C@@H](O)C#CC#CCO ZINC000039015728 562072724 /nfs/dbraw/zinc/07/27/24/562072724.db2.gz RNVTVKPFFDDKNK-MTLGGESDSA-N 0 0 520.798 7.258 1 30 KKEFRN CCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040392903 562073827 /nfs/dbraw/zinc/07/38/27/562073827.db2.gz YKLSZNWGSXYNNL-QZTJIDSGSA-N 0 0 513.494 6.354 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)N1N=C(C)C[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000040394427 562074171 /nfs/dbraw/zinc/07/41/71/562074171.db2.gz AUXJWOCTNOCGTE-DVMDLWDRSA-N 0 0 514.384 7.025 1 30 KKEFRN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000040394956 562074350 /nfs/dbraw/zinc/07/43/50/562074350.db2.gz PGDBFMGSALCIOV-LJAQVGFWSA-N 0 0 501.026 7.082 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccc(N(C)C)cc1)NC(=O)C(C)(C)C ZINC000038156711 562068444 /nfs/dbraw/zinc/06/84/44/562068444.db2.gz ZQBVJORJJUYVRS-WZVBORGVSA-N 0 0 559.836 7.128 1 30 KKEFRN Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc32)cc1Cl ZINC000040413516 562075461 /nfs/dbraw/zinc/07/54/61/562075461.db2.gz KZDAIKQVGILBGU-NSCUHMNNSA-N 0 0 517.058 5.734 1 30 KKEFRN CC(C)(O)C#Cc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(Br)cc3c2c1 ZINC000040414000 562075622 /nfs/dbraw/zinc/07/56/22/562075622.db2.gz KBFWBGCCJMKRBT-UHFFFAOYSA-N 0 0 505.375 6.165 1 30 KKEFRN Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccc(Cl)s1)(c1ccc(Cl)s1)OCC(=O)N2 ZINC000040421716 562075695 /nfs/dbraw/zinc/07/56/95/562075695.db2.gz LPRQNICNUXCZFV-UHFFFAOYSA-N 0 0 500.432 6.254 1 30 KKEFRN C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1 ZINC000040864420 562081131 /nfs/dbraw/zinc/08/11/31/562081131.db2.gz XWDXGMOGOQRXAJ-UHFFFAOYSA-N 0 0 509.946 5.027 1 30 KKEFRN CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Oc2ccccc2)cc1Cl ZINC000040881271 562082655 /nfs/dbraw/zinc/08/26/55/562082655.db2.gz NUWZEYGRQJGLMU-NDEPHWFRSA-N 0 0 502.998 7.001 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 ZINC000042765201 562087739 /nfs/dbraw/zinc/08/77/39/562087739.db2.gz GNFDREPVTAXKEU-UHFFFAOYSA-N 0 0 520.751 8.676 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cccc(F)n1)[C@H]2c1ccc(OCc2ccccc2)cc1F ZINC000042806315 562089509 /nfs/dbraw/zinc/08/95/09/562089509.db2.gz YGWUKDVAGFGHCB-YTTGMZPUSA-N 0 0 581.619 7.101 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5-c5ccc(F)cc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000042806478 562089694 /nfs/dbraw/zinc/08/96/94/562089694.db2.gz LVKITDXABOFSJM-ZRMGSHCPSA-N 0 0 611.846 8.724 1 30 KKEFRN C=CC(=C)CC[C@@]1(C)[C@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)/C=C\C=C/CCCCC)C[C@@H]21)[C@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000095910189 560059133 /nfs/dbraw/zinc/05/91/33/560059133.db2.gz ZTSAUZOTPDUDQM-AOUCAKFHSA-N 0 0 584.750 6.262 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000085839941 560066569 /nfs/dbraw/zinc/06/65/69/560066569.db2.gz ZPLDHICCJOHBSS-WCODUNAQSA-N 0 0 568.886 10.836 1 30 biogenic,in-vitro KKEFRN C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](Oc4ccccc4C=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C ZINC000085645906 560067021 /nfs/dbraw/zinc/06/70/21/560067021.db2.gz MANRRLWMTFXUBV-OMCMNKFKSA-N 0 0 522.638 5.274 1 30 biogenic,in-vitro KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@@](C)(CC[C@@H]4[C@@](C)(C=O)[C@H](O)CC[C@@]34C)[C@]1(C)C[C@@H]2O ZINC000085530303 560073547 /nfs/dbraw/zinc/07/35/47/560073547.db2.gz ZCHCDZMEGXJDKA-WHXCLDGDSA-N 0 0 500.720 5.472 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@@H]([C@H](C)O)CC#Cc2ccccc2CC1 ZINC000085490691 560075434 /nfs/dbraw/zinc/07/54/34/560075434.db2.gz TYFVWVGRGNDQKZ-SBVFCGRMSA-N 0 0 583.810 5.045 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C(=O)[C@@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C ZINC000085489682 560075484 /nfs/dbraw/zinc/07/54/84/560075484.db2.gz VYIRVAXUEZSDNC-VKOZVJKBSA-N 0 0 584.885 9.806 1 30 biogenic,in-vitro KKEFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C(=O)[C@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C ZINC000085488178 560075857 /nfs/dbraw/zinc/07/58/57/560075857.db2.gz MQZIGYBFDRPAKN-NUXOCPANSA-N 0 0 596.852 8.905 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C ZINC000008214825 560206929 /nfs/dbraw/zinc/20/69/29/560206929.db2.gz NZLGSHIHKTYCHX-BKBYZJAPSA-N 0 0 556.696 5.578 1 30 in-vitro KKEFRN CN(C)c1ccc(/C=N/n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000043063600 562645328 /nfs/dbraw/zinc/64/53/28/562645328.db2.gz PBYNLOBJYUBTFY-VULFUBBASA-N 0 0 526.232 5.537 1 30 KKEFRN CC(C)CCn1c2ccccc2nc1CN1c2ccccc2/C(=N\Oc2ccc(Br)cc2)C1=O ZINC000043066908 562645437 /nfs/dbraw/zinc/64/54/37/562645437.db2.gz JHGSMQVSCSFGCA-URGPHPNLSA-N 0 0 517.427 6.175 1 30 KKEFRN CC(C)=CCC1=C2OC(C)(C)[C@@H](CC=C(C)C)C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c2ccccc2)(C1=O)C3=O ZINC000043077074 562645680 /nfs/dbraw/zinc/64/56/80/562645680.db2.gz CENBILPUSBONJA-DORJWPPLSA-N 0 0 570.814 9.178 1 30 KKEFRN Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1 ZINC000043153364 562646462 /nfs/dbraw/zinc/64/64/62/562646462.db2.gz LYLYQFXYNBVUNJ-QFIPXVFZSA-N 0 0 545.911 7.967 1 30 KKEFRN Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F ZINC000043202278 562646904 /nfs/dbraw/zinc/64/69/04/562646904.db2.gz PNDMVZNLSJMDRP-UHFFFAOYSA-N 0 0 525.359 6.464 1 30 KKEFRN CCCCCCCCCCCCCC[C@H](CSC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226651 562647199 /nfs/dbraw/zinc/64/71/99/562647199.db2.gz YHFXIWUSWCMHPO-KAYWLYCHSA-O 0 0 556.811 7.071 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCCCCCCCCCC ZINC000043260956 562647275 /nfs/dbraw/zinc/64/72/75/562647275.db2.gz MOFMVLAIGSCMNL-SXOMAYOGSA-N 0 0 542.802 5.326 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)n1cncn1 ZINC000043274077 562647316 /nfs/dbraw/zinc/64/73/16/562647316.db2.gz OPYKMTYFGZSXOX-GDLZYMKVSA-O 0 0 559.797 7.396 1 30 KKEFRN CCCCCCCCOC(=O)c1ccc(-n2nc(C=O)c3c2[C@@H](Cc2cccc4ccccc42)CCC3)cc1 ZINC000043284663 562647348 /nfs/dbraw/zinc/64/73/48/562647348.db2.gz HFALKXKKKKVLBK-MUUNZHRXSA-N 0 0 522.689 8.018 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307769 562647572 /nfs/dbraw/zinc/64/75/72/562647572.db2.gz CHIOONRQPADCGE-XMMPIXPASA-O 0 0 509.689 5.439 1 30 KKEFRN CC(=O)N[C@H](C)C#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC1)O2 ZINC000043323330 562647807 /nfs/dbraw/zinc/64/78/07/562647807.db2.gz NWUYQXGXENTRCQ-RUZDIDTESA-N 0 0 583.688 5.932 1 30 KKEFRN CCCCCCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000043352494 562647932 /nfs/dbraw/zinc/64/79/32/562647932.db2.gz MSZKILTZRNCRGX-KYJUHHDHSA-N 0 0 561.767 6.504 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O ZINC000043365890 562648076 /nfs/dbraw/zinc/64/80/76/562648076.db2.gz PVJMICZIWYJLLA-DGTTVNNKSA-N 0 0 536.709 8.747 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])O[C@H](C)C[N+](C)(C)C)OC ZINC000043379676 562648100 /nfs/dbraw/zinc/64/81/00/562648100.db2.gz JKGIBQQWKBVYAZ-IZLXSDGUSA-O 0 0 538.771 7.508 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC ZINC000043379953 562648141 /nfs/dbraw/zinc/64/81/41/562648141.db2.gz WEUZVLQFQLYWEW-IZLXSDGUSA-O 0 0 538.771 7.508 1 30 KKEFRN C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(OC)C(=O)C(c2c[nH]c3c2cccc3CC=C(C)C)=C(OC)C1=O ZINC000043409331 562648259 /nfs/dbraw/zinc/64/82/59/562648259.db2.gz RTPUFVIDLSEXOV-UHFFFAOYSA-N 0 0 534.656 7.189 1 30 KKEFRN C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCCCCCC)cc1 ZINC000043422574 562648385 /nfs/dbraw/zinc/64/83/85/562648385.db2.gz UZYCXLAWIFQJBE-BSYVCWPDSA-N 0 0 500.720 8.222 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc(OC)ccc2[nH]1 ZINC000043422856 562648433 /nfs/dbraw/zinc/64/84/33/562648433.db2.gz XFPJDRLGSHBKAI-UHFFFAOYSA-N 0 0 510.788 9.506 1 30 KKEFRN CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439634 562648530 /nfs/dbraw/zinc/64/85/30/562648530.db2.gz DZOMRYLZWBYFLF-NDEPHWFRSA-O 0 0 568.822 7.753 1 30 KKEFRN CCCCCCCCCCCCNC(=O)C[C@@]1(C)[C@@H]([C@H]2CCc3cc(OC)ccc3C2)CC[C@@H]1OC(C)=O ZINC000043462993 562648600 /nfs/dbraw/zinc/64/86/00/562648600.db2.gz BROWXPPBURXLTE-JZAUPOIBSA-N 0 0 527.790 7.575 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2c(OC)cc(OC)cc2OC)N1 ZINC000043470115 562648664 /nfs/dbraw/zinc/64/86/64/562648664.db2.gz QKFSDMSYCBUFKB-HVNZXBJASA-N 0 0 550.850 7.794 1 30 KKEFRN CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Cc2nnn(C)n2)cc1 ZINC000043504412 562648710 /nfs/dbraw/zinc/64/87/10/562648710.db2.gz IXKUKQLRYYALLN-UHFFFAOYSA-N 0 0 599.298 5.138 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000043511456 562648765 /nfs/dbraw/zinc/64/87/65/562648765.db2.gz IXWGPRBQGAIZSF-HWNQJZBBSA-N 0 0 632.669 9.190 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000043511627 562648807 /nfs/dbraw/zinc/64/88/07/562648807.db2.gz BNUDMPSMBKRXRH-WDCKUFQWSA-N 0 0 519.770 7.975 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(C(=O)c2ccc(O)cc2)cc1 ZINC000043523552 562648814 /nfs/dbraw/zinc/64/88/14/562648814.db2.gz YZBBMDNOOZKYAV-HWNQJZBBSA-N 0 0 535.769 7.680 1 30 KKEFRN CCCCCCCCCCOc1cccc(OCCCCCC(=O)N(Cc2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)c1 ZINC000043532440 562649327 /nfs/dbraw/zinc/64/93/27/562649327.db2.gz OJFXTKGAZHOESL-UHFFFAOYSA-N 0 0 645.837 8.952 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C(=O)OC)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043552783 562649657 /nfs/dbraw/zinc/64/96/57/562649657.db2.gz HPRHKFGYJTWFIF-GFBIADHRSA-N 0 0 524.742 6.705 1 30 KKEFRN C=C1CCCC(C)(C)[C@@H]1CC/C(=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)COC(=O)c1ccccc1 ZINC000043552744 562649687 /nfs/dbraw/zinc/64/96/87/562649687.db2.gz HUMFFFIQCUYXAD-KHWNEAJMSA-N 0 0 548.852 9.706 1 30 KKEFRN CCNC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000043587200 562649960 /nfs/dbraw/zinc/64/99/60/562649960.db2.gz SCAHBNPRCMQNNB-PXNSSMCTSA-N 0 0 609.497 6.191 1 30 KKEFRN NC(=O)Cc1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12 ZINC000043587408 562650036 /nfs/dbraw/zinc/65/00/36/562650036.db2.gz SHSSYMNRRKGVOH-UHFFFAOYSA-N 0 0 544.417 7.441 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)COc1ccc(Cl)cc1Cl ZINC000043589864 562650075 /nfs/dbraw/zinc/65/00/75/562650075.db2.gz ORCCHOZEMGISBA-UHFFFAOYSA-N 0 0 530.577 8.293 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598280 562650144 /nfs/dbraw/zinc/65/01/44/562650144.db2.gz WPZGRWNWKFWZBK-NXTMXWSSSA-O 0 0 506.685 6.605 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC1=C(C)C(=O)[C@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O ZINC000043620439 562650252 /nfs/dbraw/zinc/65/02/52/562650252.db2.gz VEHWEDSZVXDIKY-VDYROPKHSA-N 0 0 607.920 9.737 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043627803 562650285 /nfs/dbraw/zinc/65/02/85/562650285.db2.gz NIZHNGWFJRFFBQ-DZWLFIIDSA-N 0 0 552.752 8.709 1 30 KKEFRN CCCCCCCCCCCCC(=O)Nc1c(=O)oc2ccccc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000043628339 562650349 /nfs/dbraw/zinc/65/03/49/562650349.db2.gz WAJPTKDWEOZROO-UHFFFAOYSA-N 0 0 523.670 7.735 1 30 KKEFRN C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(OC)C(=O)C(c2c[nH]c3c2cccc3CC=C(C)C)C(=O)C1=O ZINC000043649774 562650670 /nfs/dbraw/zinc/65/06/70/562650670.db2.gz RAPQHDLTCKHFAA-UHFFFAOYSA-N 0 0 520.629 7.100 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](O)COC(=O)c2cccnc2)cc1 ZINC000043705853 562650802 /nfs/dbraw/zinc/65/08/02/562650802.db2.gz UPAILVWKCRZELX-SSEXGKCCSA-N 0 0 540.745 7.350 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CCSc1ccc(C)cc1)NC(C)=O ZINC000043706516 562650830 /nfs/dbraw/zinc/65/08/30/562650830.db2.gz DDMZURPZLKZCCW-PMERELPUSA-N 0 0 505.853 9.260 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1 ZINC000043834464 562650970 /nfs/dbraw/zinc/65/09/70/562650970.db2.gz YNUDMWKLPNWPCC-PPTMTGTBSA-N 0 0 556.740 8.359 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1 ZINC000043845686 562650998 /nfs/dbraw/zinc/65/09/98/562650998.db2.gz DAVGJDJTERLMQW-UHFFFAOYSA-N 0 0 555.800 10.556 1 30 KKEFRN CCCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1)S(C)(=O)=O ZINC000043845761 562651007 /nfs/dbraw/zinc/65/10/07/562651007.db2.gz XRUTWQBVIZYXDA-UHFFFAOYSA-N 0 0 548.665 7.083 1 30 KKEFRN CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)c(OC)c1 ZINC000043845820 562651018 /nfs/dbraw/zinc/65/10/18/562651018.db2.gz BSUFSZQGQRNSMY-UHFFFAOYSA-N 0 0 520.655 5.951 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC ZINC000043888629 562651117 /nfs/dbraw/zinc/65/11/17/562651117.db2.gz JKGIBQQWKBVYAZ-NSOVKSMOSA-O 0 0 538.771 7.508 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000044005218 562651427 /nfs/dbraw/zinc/65/14/27/562651427.db2.gz HZXGLEQMLNKLOA-BVRKHOPBSA-N 0 0 528.686 7.578 1 30 KKEFRN N#CC(CCSC(=S)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000044031972 562651701 /nfs/dbraw/zinc/65/17/01/562651701.db2.gz KCCAXTNRANZZLV-YTTGMZPUSA-N 0 0 582.238 7.965 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 ZINC000044070053 562652164 /nfs/dbraw/zinc/65/21/64/562652164.db2.gz CPTVDOMSULMLNE-VMPREFPWSA-N 0 0 535.770 6.868 1 30 KKEFRN CCCCCCCCCCCCCCc1sc2nc(SCC#N)n(-c3ccc(OC)cc3)c(=O)c2c1C ZINC000044087018 562652285 /nfs/dbraw/zinc/65/22/85/562652285.db2.gz DGXWGEGOLGAKPK-UHFFFAOYSA-N 0 0 539.811 8.624 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCC#CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044093840 562652331 /nfs/dbraw/zinc/65/23/31/562652331.db2.gz KQVWYYMZJVJCNM-DAKVPFIOSA-N 0 0 524.786 6.544 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CCS(=O)(=O)c1ccc(C)cc1)NC(C)=O ZINC000044181655 562652476 /nfs/dbraw/zinc/65/24/76/562652476.db2.gz WSVFXHPWSTVSPY-SSEXGKCCSA-N 0 0 537.851 7.942 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[N+](C)(C)C)c1)OC(C)=O ZINC000044201928 562652553 /nfs/dbraw/zinc/65/25/53/562652553.db2.gz WCRZELFCIPFLJL-WJOKGBTCSA-O 0 0 586.771 7.818 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCN(Cc1ccc(CCCC)cc1)C(=O)Nc1ccc(C)cc1C ZINC000044280880 562652961 /nfs/dbraw/zinc/65/29/61/562652961.db2.gz LCVIPSFXSDQQON-CCEZHUSRSA-N 0 0 560.911 11.718 1 30 KKEFRN CCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000044281834 562653237 /nfs/dbraw/zinc/65/32/37/562653237.db2.gz NKHDAQNYFSSVAH-UHFFFAOYSA-N 0 0 576.719 7.578 1 30 KKEFRN Cc1ccc(C(=N)Nc2ccc(-c3ccc(-c4ccc(NC(=N)c5ccc(C)cn5)cc4OC(C)C)o3)c(OC(C)C)c2)nc1 ZINC000044281809 562653269 /nfs/dbraw/zinc/65/32/69/562653269.db2.gz ZALKUFOOXWBXGO-UHFFFAOYSA-N 0 0 602.739 7.669 1 30 KKEFRN CCCCCCCCCCCCCCO[P@](=O)(OCCC#N)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000044308154 562654199 /nfs/dbraw/zinc/65/41/99/562654199.db2.gz NFWHSLUXMMEFOY-USYZEHPZSA-N 0 0 635.697 7.516 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1ccccn1)[C@@H]2c1ccc(OCc2ccccc2)cc1F ZINC000044350835 562654396 /nfs/dbraw/zinc/65/43/96/562654396.db2.gz NAKITUDSMWGHOD-JGCGQSQUSA-N 0 0 563.629 6.962 1 30 KKEFRN CO/N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 ZINC000044351470 562654681 /nfs/dbraw/zinc/65/46/81/562654681.db2.gz HITZNFPIXVOIKB-AEUSAGJUSA-N 0 0 595.604 5.079 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2Cc2cc(OC)cc(OC)c2)C[C@@H](O)C[C@@H]1O ZINC000044352556 562655205 /nfs/dbraw/zinc/65/52/05/562655205.db2.gz UKFQDUNVYGJKFX-KQDGXGCXSA-N 0 0 593.805 5.723 1 30 KKEFRN C/C(=N/OC(=O)c1ccccc1C)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000044358715 562655369 /nfs/dbraw/zinc/65/53/69/562655369.db2.gz QZKNOJBFMOSZLL-VZVLCPSCSA-N 0 0 534.365 7.662 1 30 KKEFRN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@H]4[C@]34O[C@@H]4[C@H](OC(C)=O)[C@@]2(O)C1 ZINC000044359069 562655442 /nfs/dbraw/zinc/65/54/42/562655442.db2.gz YQPADIXARBXWKB-VBEUJZECSA-N 0 0 516.719 5.603 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 ZINC000044386320 562655839 /nfs/dbraw/zinc/65/58/39/562655839.db2.gz QBIRJKIKHWVOEU-KTKRTIGZSA-N 0 0 582.660 10.613 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](OC(C)=O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000044387389 562656127 /nfs/dbraw/zinc/65/61/27/562656127.db2.gz LAIIAIVEQWDOCP-YQMNDITJSA-N 0 0 514.747 6.782 1 30 KKEFRN N#CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1 ZINC000044418070 562657232 /nfs/dbraw/zinc/65/72/32/562657232.db2.gz NXSMOWZBERTEAU-UHFFFAOYSA-N 0 0 519.989 6.680 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(SC)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O ZINC000044418455 562657289 /nfs/dbraw/zinc/65/72/89/562657289.db2.gz YAMZOVCLGIHSSW-AXAMDPHSSA-N 0 0 512.712 6.047 1 30 KKEFRN COc1cc(C(N=Nc2ccc(Cl)cc2)c2nc(-c3ccc(Cl)cc3)n[nH]c2=O)cc(OC)c1OC ZINC000044430453 562657511 /nfs/dbraw/zinc/65/75/11/562657511.db2.gz GYBIHNCVVJBOSZ-MWAVMZGNSA-N 0 0 526.380 5.441 1 30 KKEFRN N#Cc1cccc(-c2cccc3c2CC[C@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@H](O)C(F)(F)F)c1 ZINC000044430705 562657635 /nfs/dbraw/zinc/65/76/35/562657635.db2.gz ZHCGXQXIFZHXAG-VWNXMTODSA-N 0 0 538.463 6.879 1 30 KKEFRN COc1ccccc1CCC(C)(C)NC(=O)C[C@H](CCc1ccccc1)Nc1ccc(C#N)c2ccccc12 ZINC000045210695 562659288 /nfs/dbraw/zinc/65/92/88/562659288.db2.gz XNQXNZLZFWFWLE-NDEPHWFRSA-N 0 0 519.689 7.051 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Nc1nc2ccccc2n1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045245883 562659771 /nfs/dbraw/zinc/65/97/71/562659771.db2.gz TWPADGGONVLYSH-YADARESESA-N 0 0 500.046 5.820 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCOCC5)ccn4)ccc32)c(Cl)cc1Cl ZINC000045254144 562659858 /nfs/dbraw/zinc/65/98/58/562659858.db2.gz JFPHXXPTMCJYJL-UHFFFAOYSA-N 0 0 520.420 6.060 1 30 KKEFRN CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 ZINC000045255821 562659894 /nfs/dbraw/zinc/65/98/94/562659894.db2.gz GQWOKNMLAAJRGW-HWGWDFJNSA-N 0 0 506.499 6.338 1 30 KKEFRN N#CCc1c(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045336934 562661418 /nfs/dbraw/zinc/66/14/18/562661418.db2.gz WXOXEAURQHAMPX-HXUWFJFHSA-N 0 0 519.407 6.681 1 30 KKEFRN CCOc1nc(-c2ccc(OC)cc2)c(Sc2ccc(Cl)cc2)c(-c2ccc(N(C)C)cc2)c1C#N ZINC000049035039 562663545 /nfs/dbraw/zinc/66/35/45/562663545.db2.gz MSZNOGCBSGTVMB-UHFFFAOYSA-N 0 0 516.066 7.565 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(O[C@@H]4CCCOC4)c(OC)c3)C2=O)ccc1O[C@@H]1CCCOC1 ZINC000049066878 562663925 /nfs/dbraw/zinc/66/39/25/562663925.db2.gz OZBZOZIPHASEQY-WSQYWYIQSA-N 0 0 520.622 5.649 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667589 /nfs/dbraw/zinc/66/75/89/562667589.db2.gz DUHOKWVVFWFBHC-CFUYFTLASA-N 0 0 706.968 8.187 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667891 /nfs/dbraw/zinc/66/78/91/562667891.db2.gz SEHUWPWTFIVJAC-GCRVXOTESA-N 0 0 694.913 7.168 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667896 /nfs/dbraw/zinc/66/78/96/562667896.db2.gz PDWYECOMOGPTIC-UGHYPCQQSA-N 0 0 663.899 8.298 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667902 /nfs/dbraw/zinc/66/79/02/562667902.db2.gz HUALLQQWHQUTPB-ZLXKVZQASA-N 0 0 664.887 7.194 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC)cc(OC(C)=O)c(C(=O)CCC)c2OC(C)=O)C1=O ZINC000049650176 562668032 /nfs/dbraw/zinc/66/80/32/562668032.db2.gz DWBLEXGMPVWNJH-CURGBRMYSA-N 0 0 710.773 6.508 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC)cc(OC(C)=O)c(C(=O)CCC)c2OC(C)=O)C1=O ZINC000049650177 562668058 /nfs/dbraw/zinc/66/80/58/562668058.db2.gz DWBLEXGMPVWNJH-LXEUZOOMSA-N 0 0 710.773 6.508 1 30 KKEFRN C=C[C@@H]1Cc2c(OS(=O)(=O)c3ccc(Br)cc3)ccc(OS(=O)(=O)c3ccc(Br)cc3)c2C[C@@H]1C(=C)C ZINC000049669911 562668168 /nfs/dbraw/zinc/66/81/68/562668168.db2.gz YVOKTERRKNOYPF-WZONZLPQSA-N 0 0 668.425 6.840 1 30 KKEFRN 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562678512 /nfs/dbraw/zinc/67/85/12/562678512.db2.gz PUXRMLVEXWXFRO-WGCKUIOBSA-N 0 0 650.809 8.606 1 30 KKEFRN CCCCCCCCCCCCN(C(=O)c1ccc(Br)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049775355 562679008 /nfs/dbraw/zinc/67/90/08/562679008.db2.gz RTCDEODAPOBMNT-AZGGSMBBSA-N 0 0 655.806 10.044 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccccc2)C1 ZINC000049775459 562679060 /nfs/dbraw/zinc/67/90/60/562679060.db2.gz KFUBUHJCBKCTEW-JOCHJYFZSA-N 0 0 555.409 6.326 1 30 KKEFRN CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)OC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049777004 562679494 /nfs/dbraw/zinc/67/94/94/562679494.db2.gz JXBQVNZMJKKIMS-IWIPYMOSSA-N 0 0 590.673 5.642 1 30 KKEFRN Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)Cc4ccc(F)cc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049777046 562679574 /nfs/dbraw/zinc/67/95/74/562679574.db2.gz BUQUCECJSJBYFY-UHFFFAOYSA-N 0 0 560.945 7.816 1 30 KKEFRN CCCCCCCN(C(=O)c1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049777374 562679960 /nfs/dbraw/zinc/67/99/60/562679960.db2.gz PCYMQPWCQADZFL-QPBKRSJUSA-N 0 0 524.765 7.470 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@H](NCc3n[nH]nc3CN(C)C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049777774 562680515 /nfs/dbraw/zinc/68/05/15/562680515.db2.gz HIICGKDBMNCMRY-MYOPAJIASA-N 0 0 628.593 5.046 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000049778333 562681178 /nfs/dbraw/zinc/68/11/78/562681178.db2.gz FZUUGIRJEFEFDU-NKBSNGPZSA-N 0 0 663.943 10.283 1 30 KKEFRN COc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@H]3C2)ccn1 ZINC000049780605 562681960 /nfs/dbraw/zinc/68/19/60/562681960.db2.gz RPEJUMUSKMYYSP-VNWXVRJDSA-N 0 0 594.527 7.195 1 30 KKEFRN CCCCCCC[C@H](O)C(C)(C)C(=O)NCc1cc(CCCCC[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)no1 ZINC000049780828 562682263 /nfs/dbraw/zinc/68/22/63/562682263.db2.gz BBSIGVYZGJLZAX-UJUVYUMHSA-N 0 0 649.870 5.055 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781192 562682768 /nfs/dbraw/zinc/68/27/68/562682768.db2.gz QJPQOMYSGGNMMU-OJPKCOHQSA-N 0 0 563.513 7.791 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cn[nH]c3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781234 562682820 /nfs/dbraw/zinc/68/28/20/562682820.db2.gz PNGVIQNFVXLGMA-MLHPVIOPSA-N 0 0 553.478 6.515 1 30 KKEFRN C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)CC=C)c4c3)cc21 ZINC000049783805 562683237 /nfs/dbraw/zinc/68/32/37/562683237.db2.gz OLKIGINISJLZQG-UHFFFAOYSA-N 0 0 564.726 6.701 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCCCCCn1cnc2c1ncnc2N ZINC000049784136 562683457 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562708130 /nfs/dbraw/zinc/70/81/30/562708130.db2.gz WCEWEHAENWMHCO-DEOSSOPVSA-N 0 0 556.767 6.277 1 30 KKEFRN O=C(/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000064552969 562708210 /nfs/dbraw/zinc/70/82/10/562708210.db2.gz MOLNKQVFVSRCDO-MTDXEUNCSA-N 0 0 521.009 6.897 1 30 KKEFRN COc1cc(OC)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)c(OC)c1 ZINC000064553221 562708264 /nfs/dbraw/zinc/70/82/64/562708264.db2.gz PGEKKGIEQVOVOC-ZVHZXABRSA-N 0 0 504.963 5.344 1 30 KKEFRN CCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1 ZINC000064559144 562708344 /nfs/dbraw/zinc/70/83/44/562708344.db2.gz CXSZESCYZCMLKL-UHFFFAOYSA-N 0 0 593.486 8.750 1 30 KKEFRN O=C(/C(=C\c1ccc(O)cc1O)S(=O)(=O)c1ccccc1Br)c1ccc(Br)cc1 ZINC000064564498 562708573 /nfs/dbraw/zinc/70/85/73/562708573.db2.gz PCKCPNVMKQMEEY-RGVLZGJSSA-N 0 0 538.213 5.321 1 30 KKEFRN COc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Br)cc2)cc1 ZINC000064564587 562708582 /nfs/dbraw/zinc/70/85/82/562708582.db2.gz IEFJUEWPXPMBIF-HMAPJEAMSA-N 0 0 550.268 6.059 1 30 KKEFRN O=C(Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066074012 562709695 /nfs/dbraw/zinc/70/96/95/562709695.db2.gz BNIVWZDEZCCTSI-XJAFIHOXSA-N 0 0 612.683 6.663 1 30 KKEFRN C=C(C)[C@@H](O)[C@H]1C[C@@H]([C@H]2CC=C3[C@@]2(C)CC[C@H]2[C@@]3(C)[C@H](O)C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]32C)[C@H](OCC)O1 ZINC000066075390 562709989 /nfs/dbraw/zinc/70/99/89/562709989.db2.gz PWHYXBXLKIGISL-DOTCZAHKSA-N 0 0 558.800 6.199 1 30 KKEFRN CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1 ZINC000066077869 562710336 /nfs/dbraw/zinc/71/03/36/562710336.db2.gz FYWLTAKAPWAJKV-UHFFFAOYSA-N 0 0 518.060 6.655 1 30 KKEFRN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078952 562710503 /nfs/dbraw/zinc/71/05/03/562710503.db2.gz DMEGNLHGQOTMBB-PECCRJEBSA-N 0 0 586.645 6.177 1 30 KKEFRN COc1cc(C(=O)/C=C/c2cccs2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4cccs4)cc3)CC2)c1O ZINC000066078817 562710523 /nfs/dbraw/zinc/71/05/23/562710523.db2.gz WVLJABYJHCOJBO-DCIPZJNNSA-N 0 0 570.736 6.638 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000066097501 562710820 /nfs/dbraw/zinc/71/08/20/562710820.db2.gz DODQILWSNBZPKL-KCFWSBFVSA-N 0 0 590.677 5.562 1 30 KKEFRN O=C(COCc1ccccc1)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097901 562710853 /nfs/dbraw/zinc/71/08/53/562710853.db2.gz IDTJJANPYSJOJG-ZIXXGRHBSA-N 0 0 529.593 6.078 1 30 KKEFRN CCc1ccc(/N=C2\S[C@H](c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000066098255 562710897 /nfs/dbraw/zinc/71/08/97/562710897.db2.gz CXMSDVGAPRELOV-ONJLDLHKSA-N 0 0 596.709 6.600 1 30 KKEFRN CS/C(=N\C(=O)c1c2ccccc2nc2ccccc21)NC(=O)c1c2ccccc2nc2ccccc21 ZINC000066098560 562710969 /nfs/dbraw/zinc/71/09/69/562710969.db2.gz BMEINDVHVYCRAN-UHFFFAOYSA-N 0 0 500.583 6.379 1 30 KKEFRN Cc1ccc(OC(C)C)c(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1 ZINC000066099288 562711037 /nfs/dbraw/zinc/71/10/37/562711037.db2.gz RFVZHLFBZOOMGX-UHFFFAOYSA-N 0 0 627.789 8.294 1 30 KKEFRN Cc1cccc(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1 ZINC000066104423 562711695 /nfs/dbraw/zinc/71/16/95/562711695.db2.gz SBRJMGVDMGKNPW-UHFFFAOYSA-N 0 0 569.709 7.507 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3cccc4ccccc43)CC[C@H]2c2ccccc2)cc1 ZINC000066113913 562712277 /nfs/dbraw/zinc/71/22/77/562712277.db2.gz VERAKJTYRLGDQH-XIFFEERXSA-N 0 0 525.656 6.046 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)c3cccc4ccccc43)CC[C@@H]2c2ccccc2)cc1 ZINC000066113916 562712305 /nfs/dbraw/zinc/71/23/05/562712305.db2.gz VERAKJTYRLGDQH-MGBGTMOVSA-N 0 0 525.656 6.046 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124476 562712707 /nfs/dbraw/zinc/71/27/07/562712707.db2.gz SUOZBBBDQJWKHX-AHGSHOPKSA-N 0 0 533.720 5.795 1 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C ZINC000066148323 562713595 /nfs/dbraw/zinc/71/35/95/562713595.db2.gz OSYJEGYVZCLGLF-UOPKXQBNSA-N 0 0 594.768 5.327 3 30 KKEFRN N#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1 ZINC000066259271 562715218 /nfs/dbraw/zinc/71/52/18/562715218.db2.gz DGETXYYRGPEOGN-UHFFFAOYSA-N 0 0 554.009 6.712 1 30 KKEFRN Oc1ccccc1/C=N\n1c(SCCSc2nnc(-c3cccnc3)n2/N=C\c2ccccc2O)nnc1-c1cccnc1 ZINC000066259185 562715219 /nfs/dbraw/zinc/71/52/19/562715219.db2.gz GCYBEVWZKLIRER-NBDJWBGESA-N 0 0 620.724 5.054 1 30 KKEFRN O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO ZINC000066261904 562715462 /nfs/dbraw/zinc/71/54/62/562715462.db2.gz QIGGJMQSVPHSJB-YRNVUSSQSA-N 0 0 530.943 6.524 1 30 KKEFRN O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1 ZINC000066262289 562715507 /nfs/dbraw/zinc/71/55/07/562715507.db2.gz DNZYOZKYEXTOPJ-UHFFFAOYSA-N 0 0 520.973 6.592 1 30 KKEFRN CCOc1ccc(Br)cc1/C=C1\CC/C(=C\c2cc(Br)ccc2OCC)C1=O ZINC000066263439 562715533 /nfs/dbraw/zinc/71/55/33/562715533.db2.gz ASELVBWPSHKJGH-JOBJLJCHSA-N 0 0 506.234 6.839 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000068014174 562715680 /nfs/dbraw/zinc/71/56/80/562715680.db2.gz KIWPQCODGUAEAZ-IBGZPJMESA-N 0 0 674.683 6.644 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000068045427 562715709 /nfs/dbraw/zinc/71/57/09/562715709.db2.gz LPEYQFKJCVSIJF-QPPBQGQZSA-N 0 0 677.572 7.925 1 30 KKEFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3)cc2)c[nH]1)C(C)C ZINC000068246026 562716141 /nfs/dbraw/zinc/71/61/41/562716141.db2.gz VKZWUDBWYKJNGE-CUPIEXAXSA-N 0 0 736.874 5.441 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000071280520 562716563 /nfs/dbraw/zinc/71/65/63/562716563.db2.gz MSSNRJKNRUYJQE-ZRNDDZBHSA-N 0 0 537.140 9.899 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2 ZINC000071281361 562716662 /nfs/dbraw/zinc/71/66/62/562716662.db2.gz GOIDORODLTYMSI-WMMMYUQOSA-N 0 0 506.683 8.698 1 30 KKEFRN CC[C@@H]1[C@@H]2c3c(c4ccccc4n(C)c3=O)O[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071294790 562716975 /nfs/dbraw/zinc/71/69/75/562716975.db2.gz YLJXACKJXNJAND-PAXQOXJBSA-N 0 0 530.646 5.095 1 30 KKEFRN C=C(CC[C@@H](C(=O)OC)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O ZINC000071318480 562718506 /nfs/dbraw/zinc/71/85/06/562718506.db2.gz QYINWYSAHKZFTN-VXMIAYMGSA-N 0 0 514.747 5.740 1 30 KKEFRN CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(\C)C=CC=C(C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 ZINC000071318645 562718561 /nfs/dbraw/zinc/71/85/61/562718561.db2.gz MNUMHDZZMWCBBX-JWAQYZNWSA-N 0 0 632.882 8.136 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000071330143 562719089 /nfs/dbraw/zinc/71/90/89/562719089.db2.gz WGHDGSZCVSIZQE-WWRGVMLBSA-N 0 0 600.749 5.232 1 30 KKEFRN C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2O)ccc1OC ZINC000071334675 562719612 /nfs/dbraw/zinc/71/96/12/562719612.db2.gz LYOJJHXOAUWTNC-MSXINDPOSA-N 0 0 501.417 6.644 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@H]4CN(c5ccc(-c6ccccc6C#N)cn5)C(=O)O4)cc3)oc21 ZINC000071341692 562720015 /nfs/dbraw/zinc/72/00/15/562720015.db2.gz KGGYPAOXOBGMEO-AREMUKBSSA-N 0 0 582.620 6.179 1 30 KKEFRN C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 ZINC000072106180 562720945 /nfs/dbraw/zinc/72/09/45/562720945.db2.gz QXFGXDNQJNFVAB-XMMPIXPASA-N 0 0 628.707 5.460 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)c4ccc(C)cc4)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000072106294 562721014 /nfs/dbraw/zinc/72/10/14/562721014.db2.gz IMAIZPJCRHBERZ-HXUWFJFHSA-N 0 0 631.663 5.713 1 30 KKEFRN O=C(CN1CC(=Cc2ccc(O)c(Br)c2)C(=O)C(=Cc2ccc(O)c(Br)c2)C1)c1ccccc1 ZINC000072107043 562721118 /nfs/dbraw/zinc/72/11/18/562721118.db2.gz YMCNZNWYMGFVDY-CLVAPQHMSA-N 0 0 583.276 5.857 1 30 KKEFRN COc1ccc(OC)c(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)c1 ZINC000072107046 562721163 /nfs/dbraw/zinc/72/11/63/562721163.db2.gz WCOBLGHTAJDTDB-YOYBCKCWSA-N 0 0 516.546 5.081 1 30 KKEFRN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107738 562721313 /nfs/dbraw/zinc/72/13/13/562721313.db2.gz DFLVXZWFNWCDIQ-MGBGTMOVSA-N 0 0 596.767 6.126 1 30 KKEFRN COc1ccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000072109228 562721556 /nfs/dbraw/zinc/72/15/56/562721556.db2.gz GQBAEKKKGLVJFA-FNCQTZNRSA-N 0 0 502.538 5.809 1 30 KKEFRN COc1ccc(/C=C/C(=O)C(=Cc2ccc(O)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000072109229 562721557 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CCCCCCCCCCCCCCCCOC[C@@H](CC(F)(F)P(=O)(OCC)OCC)OC(C)=O ZINC000073372909 562738481 /nfs/dbraw/zinc/73/84/81/562738481.db2.gz MLFKJPLMVKLDCA-RUZDIDTESA-N 0 0 528.658 8.665 1 30 KKEFRN CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccc(OC)cc1 ZINC000073410175 562738718 /nfs/dbraw/zinc/73/87/18/562738718.db2.gz IPFPZSGQCASWNC-UHFFFAOYSA-N 0 0 540.738 5.742 1 30 KKEFRN N#CCC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1 ZINC000082154134 562740293 /nfs/dbraw/zinc/74/02/93/562740293.db2.gz KSGFHOXKNWEUSE-UHFFFAOYSA-N 0 0 503.921 6.236 1 30 KKEFRN COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000082153999 562740305 /nfs/dbraw/zinc/74/03/05/562740305.db2.gz BVJFYOKEBUHGEK-JJPMFYIGSA-N 0 0 725.722 5.656 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@@H]4C(=O)N(c5ccc(C)cc5)[C@H]4/C=C/c4ccccc4)nn3)cc2)cc1 ZINC000082156038 562740633 /nfs/dbraw/zinc/74/06/33/562740633.db2.gz WXNSDPBKYFAQJE-ZNIBJWOISA-N 0 0 596.687 6.740 1 30 KKEFRN C=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@]23CO[C@](C)([C@H]12)[C@H](OC(=O)c1ccccc1)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]3OC(C)=O ZINC000082156696 562740751 /nfs/dbraw/zinc/74/07/51/562740751.db2.gz FEESWVAHLOUZGM-LDFAREHWSA-N 0 0 700.781 5.426 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(SC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000082164634 562741189 /nfs/dbraw/zinc/74/11/89/562741189.db2.gz PVHHYGHRHNPNEN-HAWMADMCSA-N 0 0 669.581 10.356 1 30 KKEFRN CCCS(=O)(=O)c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1 ZINC000082165041 562741376 /nfs/dbraw/zinc/74/13/76/562741376.db2.gz UNAKLSFZKFEYKK-YRVHBCJASA-N 0 0 675.663 8.928 1 30 KKEFRN CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=NOC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000082186268 562742378 /nfs/dbraw/zinc/74/23/78/562742378.db2.gz SWWFYEFPGVFWNB-GLOFCQFWSA-N 0 0 710.843 7.407 1 30 KKEFRN COc1ccccc1/C=C1\C(=O)c2cc(OC)c(OC)c(OC)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000084586935 562743452 /nfs/dbraw/zinc/74/34/52/562743452.db2.gz LQXFMYPKEDKTMU-RKMMBKDRSA-N 0 0 506.551 5.159 1 30 KKEFRN CC[C@@H]1C[C@H](N(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084596729 562743832 /nfs/dbraw/zinc/74/38/32/562743832.db2.gz QJANCKLJERWNNK-MJGOQNOKSA-N 0 0 582.467 7.696 1 30 KKEFRN FC(F)(F)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1/C=N/c1ccc(Br)cc1 ZINC000084602867 562744108 /nfs/dbraw/zinc/74/41/08/562744108.db2.gz NMRMYYXVNUPSSC-IPPBACCNSA-N 0 0 504.737 7.725 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(Br)cc6F)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084616015 562744551 /nfs/dbraw/zinc/74/45/51/562744551.db2.gz FWVSNVKBKRVARJ-WEKNSOCYSA-N 0 0 657.705 8.973 1 30 KKEFRN COc1cc(C=CC(=O)C2=C(C=Cc3ccc(O)c(OC)c3)NC(=O)N[C@H]2c2ccc(Cl)cc2)ccc1O ZINC000084616658 562744641 /nfs/dbraw/zinc/74/46/41/562744641.db2.gz JFOBAFMLGPECNN-ODVIGNEDSA-N 0 0 532.980 5.372 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1cccc([N+](=O)[O-])c1)C2=O ZINC000084634105 562745808 /nfs/dbraw/zinc/74/58/08/562745808.db2.gz JJKBEYATFPUMEL-RXATWSHQSA-N 0 0 521.522 5.058 1 30 KKEFRN Cc1nc(COC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@@]4(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3C2)cs1 ZINC000084634352 562745878 /nfs/dbraw/zinc/74/58/78/562745878.db2.gz NFIPDIAGJUKAML-JOKULHESSA-N 0 0 581.863 7.836 1 30 KKEFRN Cc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000084635402 562746132 /nfs/dbraw/zinc/74/61/32/562746132.db2.gz GHASYOYKLXETRI-VOTSOKGWSA-N 0 0 541.265 7.825 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084652287 562746510 /nfs/dbraw/zinc/74/65/10/562746510.db2.gz XBORNGZABLTUKD-CKUGOXKBSA-N 0 0 610.695 8.464 1 30 KKEFRN O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000084654086 562747160 /nfs/dbraw/zinc/74/71/60/562747160.db2.gz QHSLTWMAYPJDHE-UHFFFAOYSA-N 0 0 612.561 7.679 1 30 KKEFRN NC(=NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(Cl)cc1SCc1ccc2c(c1)OCO2)NO ZINC000084668467 562747623 /nfs/dbraw/zinc/74/76/23/562747623.db2.gz PGUORXCCVLYCOV-UHFFFAOYSA-N 0 0 575.093 5.134 1 30 KKEFRN CC(C)(C)C(=O)[C@@H](C#N)Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br ZINC000084670205 562748226 /nfs/dbraw/zinc/74/82/26/562748226.db2.gz HOFCVVOVGMDGJE-MRXNPFEDSA-N 0 0 624.949 7.415 1 30 KKEFRN CCCCCCCCCCC(=O)N(CCc1ccsc1)C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000084687614 562748931 /nfs/dbraw/zinc/74/89/31/562748931.db2.gz NIVJLBRTPKBHIY-QIKUIUABSA-N 0 0 576.872 8.607 1 30 KKEFRN CC(C)CN(c1ccc([C@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000084687790 562749006 /nfs/dbraw/zinc/74/90/06/562749006.db2.gz OPWASPRJSUBIAP-RUZDIDTESA-N 0 0 556.433 6.646 1 30 KKEFRN CC1(C)[C@]2(C)C[C@@]1(C)[C@@H](CS(=O)(=O)[N-]C(=O)c1ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)CC2 ZINC000084688627 562749222 /nfs/dbraw/zinc/74/92/22/562749222.db2.gz YAIFIQIAZOILGN-QJFUKTLSSA-N 0 0 634.286 7.816 1 30 KKEFRN C=C(C)CC[C@@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000084689611 562749400 /nfs/dbraw/zinc/74/94/00/562749400.db2.gz RPXLWBSMDMQNLN-JPPLSBPVSA-N 0 0 618.811 7.560 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Br)C(=O)C(c4c(C)[nH]c5ccccc54)=C(Br)C3=O)c2c1 ZINC000084705956 562749924 /nfs/dbraw/zinc/74/99/24/562749924.db2.gz FKVALFMGXVALPW-UHFFFAOYSA-N 0 0 554.238 6.339 1 30 KKEFRN CC(C)CN(c1ccc([C@](O)(C#Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084709667 562750341 /nfs/dbraw/zinc/75/03/41/562750341.db2.gz SDOPOZOIFATKAJ-AREMUKBSSA-N 0 0 644.615 5.505 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccccc2s1 ZINC000084711803 562750715 /nfs/dbraw/zinc/75/07/15/562750715.db2.gz NAEVBAVXKKZMAT-PKNBQFBNSA-N 0 0 534.590 5.244 1 30 KKEFRN COc1ccc2nc(NC(=O)COc3cc(/C=C/C(=O)c4cc(OC)c(OC)c(OC)c4)ccc3OC)sc2c1 ZINC000084722723 562751001 /nfs/dbraw/zinc/75/10/01/562751001.db2.gz QYNSMTLYYMKJEP-UXBLZVDNSA-N 0 0 564.616 5.253 1 30 KKEFRN COc1ccc(-c2oc3cc(OCCc4nc(-c5ccccc5)oc4C)ccc3c2C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000084726171 562751297 /nfs/dbraw/zinc/75/12/97/562751297.db2.gz HEOBSYAYFOOVNO-WOJGMQOQSA-N 0 0 645.708 8.615 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](CC[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084727082 562751382 /nfs/dbraw/zinc/75/13/82/562751382.db2.gz CSQHSVMMMPJXEP-LIHWZQMXSA-N 0 0 541.773 7.279 1 30 KKEFRN O=C(C(=Cc1ccccc1)Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)c1ccc(Cl)cc1 ZINC000084729290 562751485 /nfs/dbraw/zinc/75/14/85/562751485.db2.gz GZRGMWFROZQNMH-NTKWTVBFSA-N 0 0 538.434 8.290 1 30 KKEFRN CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[N-]C(=O)c1ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2 ZINC000084732048 562751750 /nfs/dbraw/zinc/75/17/50/562751750.db2.gz YJLDKNZQDIPLRH-FOPBOCKXSA-N 0 0 620.215 6.359 1 30 KKEFRN CC1(C)O[C@@H]2C[C@H]3C(=O)C=C4[C@H](CC[C@]5(C)[C@@H]([C@@]6(C)OC(C)(C)O[C@@H]6CC[C@@]6(C)COC(C)(C)O6)CC[C@@]45O)[C@@]3(C)C[C@@H]2O1 ZINC000084741285 562752141 /nfs/dbraw/zinc/75/21/41/562752141.db2.gz NQFCYXNDTHGYGV-OFXILEHHSA-N 0 0 616.836 6.221 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC[C@H](O)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084757774 562752469 /nfs/dbraw/zinc/75/24/69/562752469.db2.gz PGTRYGKDRLDPTC-BREYRLSNSA-N 0 0 530.790 5.901 1 30 KKEFRN CCCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(=O)OC(C)C)c3ccc(C(F)(F)F)cc32)n1 ZINC000084758380 562752612 /nfs/dbraw/zinc/75/26/12/562752612.db2.gz AWAZLOZXRYYSGA-RDGATRHJSA-N 0 0 680.616 8.811 1 30 KKEFRN COc1ccc(OC)c(/C=C/C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1 ZINC000084758891 562752751 /nfs/dbraw/zinc/75/27/51/562752751.db2.gz DLHLHDHHRHAHDF-INOXDZRUSA-N 0 0 530.573 5.384 1 30 KKEFRN COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)ccc1O ZINC000084759571 562753017 /nfs/dbraw/zinc/75/30/17/562753017.db2.gz QQGXBYQNXUONOC-DISAMGIASA-N 0 0 530.573 5.384 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2nc(-c3ccccc3)nc3ccccc32)nn1 ZINC000095536817 562754183 /nfs/dbraw/zinc/75/41/83/562754183.db2.gz XCRTZMBVWDFALA-UHFFFAOYSA-N 0 0 749.425 8.867 1 30 KKEFRN CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000095536932 562754268 /nfs/dbraw/zinc/75/42/68/562754268.db2.gz IFEBRKNPVNWNCI-PKEMSFBGSA-N 0 0 751.657 7.270 1 30 KKEFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C ZINC000095542100 562756524 /nfs/dbraw/zinc/75/65/24/562756524.db2.gz NQNOUICJQDLKBY-DGGGMLIJSA-N 0 0 748.921 6.111 1 30 KKEFRN CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCN(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095543932 562757536 /nfs/dbraw/zinc/75/75/36/562757536.db2.gz GYVLRBXEOLZDJP-OEWFKZOXSA-N 0 0 765.667 8.523 1 30 KKEFRN C[C@H](CCC(=O)CNC(=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)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000095544721 562757846 /nfs/dbraw/zinc/75/78/46/562757846.db2.gz CXGCQTFEOXKWII-NVGIBLNXSA-N 0 0 808.051 6.715 1 30 KKEFRN 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)NCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544810 562757852 /nfs/dbraw/zinc/75/78/52/562757852.db2.gz HOZBPVIINKBUSS-ZRRSVCQNSA-N 0 0 779.997 6.548 1 30 KKEFRN COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544853 562757943 /nfs/dbraw/zinc/75/79/43/562757943.db2.gz GOUUFVVBOJUOIM-BHVANESWSA-N 0 0 808.039 8.708 1 30 KKEFRN COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544895 562758000 /nfs/dbraw/zinc/75/80/00/562758000.db2.gz OFNZVEACOGKFQD-QNGWXLTQSA-N 0 0 808.039 8.708 1 30 KKEFRN COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095545314 562758013 /nfs/dbraw/zinc/75/80/13/562758013.db2.gz WOKKFKCBYMRFBZ-SSEXGKCCSA-N 0 0 749.931 7.180 1 30 KKEFRN COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095545310 562758017 /nfs/dbraw/zinc/75/80/17/562758017.db2.gz MSYLNZXHGMUOOS-WJOKGBTCSA-N 0 0 766.386 7.694 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1N ZINC000095548645 562759356 /nfs/dbraw/zinc/75/93/56/562759356.db2.gz TWHRRLUJIDFFQP-QXUSSCGESA-N 0 0 753.945 5.445 1 30 KKEFRN COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000095548824 562759533 /nfs/dbraw/zinc/75/95/33/562759533.db2.gz LHDVBABKKWAXMX-FISPEYGRSA-N 0 0 752.729 5.425 1 30 KKEFRN C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F ZINC000095549090 562759715 /nfs/dbraw/zinc/75/97/15/562759715.db2.gz TXQCDPHEHLJANN-POURPWNDSA-N 0 0 784.927 7.542 1 30 KKEFRN C[C@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@H](C)N1Cc1ccccc1C(F)(F)F ZINC000095549120 562759742 /nfs/dbraw/zinc/75/97/42/562759742.db2.gz OSVKWGISTRDGRF-WAKHXKBOSA-N 0 0 798.954 7.931 1 30 KKEFRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@H](O)c1ccc([C@H](O)C(=NNc2ccccc2)c2cnc3cc([N+](=O)[O-])ccc3n2)cc1 ZINC000095550357 562760124 /nfs/dbraw/zinc/76/01/24/562760124.db2.gz OKJUCDRNHHHKOT-MOWMKGKPSA-N 0 0 736.705 6.195 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CNC(=O)OCCCCCCCC)COC ZINC000095552281 562760621 /nfs/dbraw/zinc/76/06/21/562760621.db2.gz WVYQOOYXUWCESK-SYQCEIMASA-N 0 0 525.815 8.669 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC)COC(=O)NCCCCCCCC ZINC000095552641 562760743 /nfs/dbraw/zinc/76/07/43/562760743.db2.gz VCRQGHDHSLGWGD-SYQCEIMASA-N 0 0 525.815 8.669 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000095559258 562762694 /nfs/dbraw/zinc/76/26/94/562762694.db2.gz HAZAHCGCCQBJLM-ULETYAGTSA-N 0 0 659.913 8.539 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000095559996 562762936 /nfs/dbraw/zinc/76/29/36/562762936.db2.gz HUVZISHBHNDRQS-WXQQUWODSA-N 0 0 633.682 7.296 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000095559995 562762950 /nfs/dbraw/zinc/76/29/50/562762950.db2.gz HUVZISHBHNDRQS-WOMJCMNKSA-N 0 0 633.682 7.296 1 30 KKEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)cc1 ZINC000095560367 562763044 /nfs/dbraw/zinc/76/30/44/562763044.db2.gz RKHCBMZTQAKPLF-UHFFFAOYSA-N 0 0 588.686 5.194 1 30 KKEFRN Cc1cccc(C)c1Nc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095561311 562763359 /nfs/dbraw/zinc/76/33/59/562763359.db2.gz ADWIRVIKRVCVFG-UHFFFAOYSA-N 0 0 688.804 7.532 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2ccc(C)cc2)ccc1O ZINC000095561830 562763500 /nfs/dbraw/zinc/76/35/00/562763500.db2.gz QIAAQRLRAIHEHI-ZKKZBGEMSA-N 0 0 602.712 7.696 1 30 KKEFRN O=C(CCCCC[C@H]1c2nc(Cc3ccccc3)c(o2)[C@@H](Cc2ccccc2)CCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000095562358 562763689 /nfs/dbraw/zinc/76/36/89/562763689.db2.gz JPFZLPCINWHUKQ-ILFWFZRHSA-N 0 0 646.836 7.219 1 30 KKEFRN O=C(CCCCCCCC(=O)ON1C(=O)CCC1=O)Oc1ccc2cc([C@@H](C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1 ZINC000095562491 562763733 /nfs/dbraw/zinc/76/37/33/562763733.db2.gz VGEVTHYSFSIBAF-QLKFWGTOSA-N 0 0 775.855 6.403 1 30 KKEFRN COc1cc([C@@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095563008 562763820 /nfs/dbraw/zinc/76/38/20/562763820.db2.gz VXVCIYQSYUCROE-VXKWHMMOSA-N 0 0 555.425 5.599 1 30 KKEFRN Cc1cccc(C)c1Nc1nc(NCCCCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095563236 562763925 /nfs/dbraw/zinc/76/39/25/562763925.db2.gz OFOCOVIZPBKQFV-UHFFFAOYSA-N 0 0 730.885 8.702 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095569642 562767572 /nfs/dbraw/zinc/76/75/72/562767572.db2.gz ANGYGRIEKCVOEY-BTYSJIOQSA-N 0 0 550.662 6.538 3 30 KKEFRN 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C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(C#N)cc4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103197476 562815954 /nfs/dbraw/zinc/81/59/54/562815954.db2.gz GBXVJRRBHVESPR-WAPCQROESA-N 0 0 552.727 5.425 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)C(=O)OCC2CCCC2)c1-c1ccc(Cl)cc1 ZINC000103202119 562816171 /nfs/dbraw/zinc/81/61/71/562816171.db2.gz CBFPNOQLAPBZEB-UHFFFAOYSA-N 0 0 533.728 5.696 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)c(OC)c1Br ZINC000103204782 562816357 /nfs/dbraw/zinc/81/63/57/562816357.db2.gz PSZRUCDURKHJLY-ZHACJKMWSA-N 0 0 575.253 6.386 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(Cl)c3)c2)c(OC)c1Br ZINC000103204779 562816382 /nfs/dbraw/zinc/81/63/82/562816382.db2.gz RWJZUUDAJRANJY-ZHACJKMWSA-N 0 0 530.802 6.277 1 30 KKEFRN CCO[C@@H](Nc1c(SCC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103216326 562817112 /nfs/dbraw/zinc/81/71/12/562817112.db2.gz DGSJQMMXRXIWHH-OAHLLOKOSA-N 0 0 556.652 7.326 1 30 KKEFRN CC1(C)CCC2=C(C1=O)C(c1cccc(C3C4=C(CCC(C)(C)C4=O)OC4=C3C(=O)C(C)(C)CC4)c1)C1=C(CCC(C)(C)C1=O)O2 ZINC000103216454 562817113 /nfs/dbraw/zinc/81/71/13/562817113.db2.gz QTHUEIJRQIDKGJ-UHFFFAOYSA-N 0 0 622.802 8.487 1 30 KKEFRN O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(Br)ccc2N1Cc1ccc(Cl)cc1 ZINC000103216281 562817129 /nfs/dbraw/zinc/81/71/29/562817129.db2.gz PARJIHSTIXIORO-OOAXWGSJSA-N 0 0 534.266 5.993 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1Br ZINC000103216372 562817135 /nfs/dbraw/zinc/81/71/35/562817135.db2.gz MDODBMBGQSORJT-VAWYXSNFSA-N 0 0 514.347 5.762 1 30 KKEFRN CCO[C@@H](Nc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103217733 562817227 /nfs/dbraw/zinc/81/72/27/562817227.db2.gz DYFGTVZYSXMMKT-CQSZACIVSA-N 0 0 542.625 6.936 1 30 KKEFRN Cc1nn(-c2ccc(Cl)cc2)c(S(=O)(=O)c2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1 ZINC000103218345 562817276 /nfs/dbraw/zinc/81/72/76/562817276.db2.gz BOPMUEWFGFWJTD-XODNFHPESA-N 0 0 519.385 5.405 1 30 KKEFRN CCO[C@H](Nc1c([S@@](C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219159 562817334 /nfs/dbraw/zinc/81/73/34/562817334.db2.gz OTLXPEMVBKJHBK-PSKUBERUSA-N 0 0 558.624 5.952 1 30 KKEFRN CC[S@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@H](OCCF)C(Cl)(Cl)Cl ZINC000103219044 562817340 /nfs/dbraw/zinc/81/73/40/562817340.db2.gz FMKQQCJAXZBZAP-RQOHWKINSA-N 0 0 590.641 6.291 1 30 KKEFRN CCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@H](OCCF)C(Cl)(Cl)Cl ZINC000103219182 562817364 /nfs/dbraw/zinc/81/73/64/562817364.db2.gz DAHBTPUAGLPTOC-OAHLLOKOSA-N 0 0 574.642 7.276 1 30 KKEFRN CCO[C@H](Nc1c([S@@](=O)CC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103220372 562817412 /nfs/dbraw/zinc/81/74/12/562817412.db2.gz NERQBPBHUKBEHF-BBFFTDKLSA-N 0 0 572.651 6.342 1 30 KKEFRN CCO[C@@H](Nc1c([S@](=O)CC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103220369 562817418 /nfs/dbraw/zinc/81/74/18/562817418.db2.gz NERQBPBHUKBEHF-YPSMLTEGSA-N 0 0 572.651 6.342 1 30 KKEFRN CC[S@@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@@H](OC)C(Cl)(Cl)Cl ZINC000103220387 562817422 /nfs/dbraw/zinc/81/74/22/562817422.db2.gz WPEPPJJHEORQRJ-PSKUBERUSA-N 0 0 558.624 5.952 1 30 KKEFRN N#Cc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc43)sc2c1 ZINC000103226751 562817900 /nfs/dbraw/zinc/81/79/00/562817900.db2.gz GLXBREAOYGKFBI-UHFFFAOYSA-N 0 0 569.675 6.848 1 30 KKEFRN N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cccc(NC(=O)Cc2ccccc2C(F)(F)F)c1 ZINC000103250623 562820284 /nfs/dbraw/zinc/82/02/84/562820284.db2.gz CMUMZKPVEHFFQY-UHFFFAOYSA-N 0 0 536.535 6.509 1 30 KKEFRN N#Cc1ccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)cc1 ZINC000103264566 562821972 /nfs/dbraw/zinc/82/19/72/562821972.db2.gz XYQDJSOECJQITG-UHFFFAOYSA-N 0 0 533.997 5.468 1 30 KKEFRN Cc1cc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2cc1OC(F)F ZINC000103270481 562822923 /nfs/dbraw/zinc/82/29/23/562822923.db2.gz BQWFTDVRKLGLSK-ZDUSSCGKSA-N 0 0 528.503 5.439 1 30 KKEFRN CSc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 ZINC000103270500 562822958 /nfs/dbraw/zinc/82/29/58/562822958.db2.gz JIGDTPXFRKSYPT-LBPRGKRZSA-N 0 0 512.554 5.390 1 30 KKEFRN O=C(c1ccccc1)N1C(=O)CCS/C1=N\S(=O)(=O)c1ccc(N2N=C3c4ccccc4C[C@H]3[C@@H]2c2cccs2)cc1 ZINC000103277087 562823270 /nfs/dbraw/zinc/82/32/70/562823270.db2.gz MCXNHKYNJCADQB-CORSYGQMSA-N 0 0 612.758 5.737 1 30 KKEFRN O=C1CS/C(=N\S(=O)(=O)c2ccc(N3N=C4c5ccccc5C[C@@H]4[C@H]3c3cccs3)cc2)N(c2ccccc2)C1 ZINC000103277100 562823279 /nfs/dbraw/zinc/82/32/79/562823279.db2.gz UOSBZFAOACWLQM-OYPAFELPSA-N 0 0 584.748 5.753 1 30 KKEFRN Cc1ccc(COc2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2N=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000103278538 562823360 /nfs/dbraw/zinc/82/33/60/562823360.db2.gz HXEMVSNITPLMRA-QLQYKETESA-N 0 0 589.700 7.509 1 30 KKEFRN CCO/C(=N\OCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103293728 562824332 /nfs/dbraw/zinc/82/43/32/562824332.db2.gz NKSKWGTVYOCTRC-RBMQLNKQSA-N 0 0 506.399 5.163 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[S@@](C)=O ZINC000103293800 562824383 /nfs/dbraw/zinc/82/43/83/562824383.db2.gz QIPWBLDXCUUSAQ-KVRICYCTSA-N 0 0 523.451 5.141 1 30 KKEFRN COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(-c2ccccc2)c1 ZINC000103301071 562824995 /nfs/dbraw/zinc/82/49/95/562824995.db2.gz NBKGLPVGIPPZMN-QFIPXVFZSA-N 0 0 524.733 6.479 1 30 KKEFRN c1cc(C(c2ccc(OC[C@H]3CO3)cc2)C(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@@H]3CO3)cc2)ccc1OC[C@H]1CO1 ZINC000112974052 562826146 /nfs/dbraw/zinc/82/61/46/562826146.db2.gz HDDQXUDCEIMISH-IHAKKMGISA-N 0 0 622.714 5.761 1 30 KKEFRN [O-]c1c(F)cccc1C[NH2+]CC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000114406738 562828228 /nfs/dbraw/zinc/82/82/28/562828228.db2.gz XKTUHCZBSMFKJE-UHFFFAOYSA-N 0 0 579.512 7.647 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3c(cc(F)cc3F)[nH]2)o1 ZINC000118038191 562830086 /nfs/dbraw/zinc/83/00/86/562830086.db2.gz GNSDDKAAHUFOKJ-IBGZPJMESA-N 0 0 510.522 5.655 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F ZINC000118767858 562830528 /nfs/dbraw/zinc/83/05/28/562830528.db2.gz JGCBAFOVBJKFAV-GHTZIAJQSA-N 0 0 563.397 6.437 1 30 KKEFRN CCO/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921421 562830977 /nfs/dbraw/zinc/83/09/77/562830977.db2.gz ZEKMUTOMBPJKKU-XUUGMBMMSA-N 0 0 571.755 6.139 1 30 KKEFRN CCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F ZINC000136789734 562831230 /nfs/dbraw/zinc/83/12/30/562831230.db2.gz PRWXRQIEOLXETF-AREMUKBSSA-N 0 0 523.636 7.577 1 30 KKEFRN Cc1cc(Cl)cnc1N[C@@H](c1ccc2cccnc2c1O)c1c(F)c(F)c(OCC(F)(F)F)c(F)c1F ZINC000149365069 562842661 /nfs/dbraw/zinc/84/26/61/562842661.db2.gz DJRVQLYQYXYHOA-FQEVSTJZSA-N 0 0 545.842 6.996 1 30 KKEFRN CCc1cc(Cl)c(-c2nc3c([nH]2)CCN(C(C)=O)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000150206042 562842955 /nfs/dbraw/zinc/84/29/55/562842955.db2.gz CJDNDXPALHLIDY-UHFFFAOYSA-N 0 0 516.045 5.089 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)(C)C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)ccc1O ZINC000150535230 562843907 /nfs/dbraw/zinc/84/39/07/562843907.db2.gz UDNNFNROLANXAX-OXEBAGKDSA-N 0 0 642.583 6.870 1 30 KKEFRN O=C(CC(=O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCNC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2F)c1 ZINC000150540144 562844149 /nfs/dbraw/zinc/84/41/49/562844149.db2.gz HQQSIDRCLRKCIW-XMQRHNBDSA-N 0 0 666.721 6.185 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(OCc4ccccc4)cc3)=C(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)[C@H](c3ccccc3)N12 ZINC000150540095 562844159 /nfs/dbraw/zinc/84/41/59/562844159.db2.gz JNKIOMGHIHZTPL-LYDGEYRVSA-N 0 0 672.850 10.415 1 30 KKEFRN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150541834 562844217 /nfs/dbraw/zinc/84/42/17/562844217.db2.gz CKTQBCPTHBKRDI-GDKVXFNHSA-N 0 0 784.950 7.465 1 30 KKEFRN O=C(CC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 ZINC000150549489 562844528 /nfs/dbraw/zinc/84/45/28/562844528.db2.gz SLQZYAQAFGPCFL-GFKXCWCWSA-N 0 0 894.293 11.761 1 30 KKEFRN Cc1ccc(/C=C2\CN(C(=O)CC(=O)N3C/C(=C\c4ccc(C)cc4)C(=O)/C(=C\c4ccc(C)cc4)C3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000150549480 562844530 /nfs/dbraw/zinc/84/45/30/562844530.db2.gz JIIRTJBPHQLPMZ-XIHZQOOPSA-N 0 0 674.841 7.767 1 30 KKEFRN N#Cc1c(=O)[n-]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccc(-c5ccccc5)cc4)[n-]3)cc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000150562245 562844922 /nfs/dbraw/zinc/84/49/22/562844922.db2.gz OGGYWAJIECROFJ-DHUJRADRSA-N 0 0 712.860 8.693 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150569379 562845051 /nfs/dbraw/zinc/84/50/51/562845051.db2.gz PRPANGHYSNDUPJ-JVFVDXKVSA-N 0 0 636.623 7.138 1 30 KKEFRN Fc1ccc(NCn2nc(COc3ccc(Cl)cc3Cl)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)cc1Cl ZINC000150571719 562845126 /nfs/dbraw/zinc/84/51/26/562845126.db2.gz QZIGYVKNCPXBOT-RHQFVSDJSA-N 0 0 671.796 9.611 1 30 KKEFRN Cc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000150574544 562845230 /nfs/dbraw/zinc/84/52/30/562845230.db2.gz WTGDUQYSHMIUTB-UHFFFAOYSA-N 0 0 832.437 8.825 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@H](Cc2ccccc2)NC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)O1 ZINC000150581656 562845502 /nfs/dbraw/zinc/84/55/02/562845502.db2.gz FMDSCNZEOHJPFQ-SMVSCQKRSA-N 0 0 741.858 6.810 1 30 KKEFRN Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)C(=O)C(=O)C3=CNc1nc(-c3ccccc3)cs1)C(=CNc1nc(-c3ccccc3)cs1)C(=O)C(=O)C2C(C)C ZINC000150585190 562845773 /nfs/dbraw/zinc/84/57/73/562845773.db2.gz QAOFWIHZANZHPL-HLQQZESDSA-N 0 0 803.022 12.139 1 30 KKEFRN O=c1c2cc(Br)ccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000150588056 562845945 /nfs/dbraw/zinc/84/59/45/562845945.db2.gz DJFSLBOLJCCJEB-CHSHITCJSA-N 0 0 699.392 9.448 1 30 KKEFRN Cc1ccc(/C=N/n2c(=S)n(CN3CCN(Cn4nc(C(F)(F)F)n(/N=C/c5ccc(C)c(C)c5)c4=S)CC3)nc2C(F)(F)F)cc1C ZINC000150590393 562846122 /nfs/dbraw/zinc/84/61/22/562846122.db2.gz HAEKTSFAKPBOKN-SMXMXQJSSA-N 0 0 710.778 6.410 1 30 KKEFRN CCCC(=NOCc1ccccc1)C1C(=O)CC(c2cccc(C3CC(=O)C(C(CCC)=NOCc4ccccc4)C(=O)C3)c2)CC1=O ZINC000150609726 562848274 /nfs/dbraw/zinc/84/82/74/562848274.db2.gz DAEPYTFTNDUXKV-UWZZNVRISA-N 0 0 648.800 8.950 1 30 KKEFRN CCCCCCCCC[C@]1(CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1 ZINC000150610690 562848365 /nfs/dbraw/zinc/84/83/65/562848365.db2.gz SJTUEAMUAZKESJ-SXIZVHPMSA-N 0 0 784.028 8.905 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCCCCCCCCC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150638000 562848988 /nfs/dbraw/zinc/84/89/88/562848988.db2.gz SPIYURXMLYOKLU-YXIBAWMNSA-N 0 0 734.812 9.869 1 30 KKEFRN CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)nc23)cc1 ZINC000164431035 562849578 /nfs/dbraw/zinc/84/95/78/562849578.db2.gz RSWFIHZBGFTNAE-UHFFFAOYSA-N 0 0 662.512 5.678 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000165123902 562849855 /nfs/dbraw/zinc/84/98/55/562849855.db2.gz LOAUOKWVGGODSI-PJISXUAISA-N 0 0 578.153 6.250 1 30 KKEFRN O[C@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 ZINC000167512903 562850920 /nfs/dbraw/zinc/85/09/20/562850920.db2.gz JJHAQEOFFYLRAX-OAQYLSRUSA-N 0 0 512.385 5.197 1 30 KKEFRN CO[C@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@H](C)[C@H]1C[C@@H](O)[C@@]2(C)O[C@H]2/C=C/[C@@H](C)[C@@H]2C[C@H](C[C@H]3O[C@@H]3C(=O)O1)CC(=O)O2 ZINC000169290546 562851778 /nfs/dbraw/zinc/85/17/78/562851778.db2.gz OWPCHSCAPHNHAV-LLAMSIHESA-N 0 0 625.759 5.045 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(C(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000169290883 562851830 /nfs/dbraw/zinc/85/18/30/562851830.db2.gz VRKMFDULORCAST-FYYLOGMGSA-N 0 0 581.450 8.026 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)/C(=N/N=C1\SCC(=O)N1C1CCCCC1)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000169297706 562852542 /nfs/dbraw/zinc/85/25/42/562852542.db2.gz OQOHOTPLWNLYHJ-YHVWHXIMSA-N 0 0 639.991 9.269 1 30 KKEFRN CC1=C(COC(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccc(Cl)cc5)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1 ZINC000169297799 562852602 /nfs/dbraw/zinc/85/26/02/562852602.db2.gz YSUNZMPXCONAFT-GSWROJNRSA-N 0 0 763.711 7.362 1 30 KKEFRN C=CCCC(=O)OC[C@]12C(=O)C=C[C@H](OC(=O)CCC=C)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(COC(C)=O)C(=O)O4)[C@@]3(C)CC[C@@H]12 ZINC000169297791 562852610 /nfs/dbraw/zinc/85/26/10/562852610.db2.gz HONWRMNDLFEORR-CBARWEFVSA-N 0 0 692.846 5.930 1 30 KKEFRN COC(=O)[C@]12CC(=O)C=C(C)CCC=C(C)C(=O)C[C@@H](C(C)C)C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]12)O3 ZINC000169298661 562852675 /nfs/dbraw/zinc/85/26/75/562852675.db2.gz VYPXVZODBQHVDG-IHFUMSBLSA-N 0 0 696.922 6.085 1 30 KKEFRN N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000169304545 562853328 /nfs/dbraw/zinc/85/33/28/562853328.db2.gz MHLVDKMRDDJFBG-LBFZIJHGSA-N 0 0 540.667 5.841 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2)c(OC)c1OC ZINC000169306878 562853671 /nfs/dbraw/zinc/85/36/71/562853671.db2.gz IHVXZZVAIUONOU-JOBJLJCHSA-N 0 0 518.562 5.530 1 30 KKEFRN Clc1cccc(NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307708 562853931 /nfs/dbraw/zinc/85/39/31/562853931.db2.gz FLINYUMBGBRDKD-UHFFFAOYSA-N 0 0 639.414 10.222 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Cl)cc2)cc1 ZINC000169309617 562854420 /nfs/dbraw/zinc/85/44/20/562854420.db2.gz WQPDMCJTQHGULM-ZNTNEXAZSA-N 0 0 654.598 9.102 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCNc3ccnc4cc(Cl)ccc43)Nc3ccccc3)cc2)cc1 ZINC000169309946 562854537 /nfs/dbraw/zinc/85/45/37/562854537.db2.gz GYWXYNDVAOYFEJ-UHFFFAOYSA-N 0 0 538.051 7.490 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309953 562854547 /nfs/dbraw/zinc/85/45/47/562854547.db2.gz NPXGZRNUVGLAFL-UHFFFAOYSA-N 0 0 586.523 8.534 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309955 562854554 /nfs/dbraw/zinc/85/45/54/562854554.db2.gz XPMDNKKQZJUKAQ-UHFFFAOYSA-N 0 0 572.496 8.144 1 30 KKEFRN C=C(c1ccc(C(=O)OCc2c(C)n(C)c3c2C(=O)C(OC)=CC3=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000169311920 562855243 /nfs/dbraw/zinc/85/52/43/562855243.db2.gz DOHVZXOWEMZGQJ-UHFFFAOYSA-N 0 0 565.710 7.319 1 30 KKEFRN C=C(c1ccc(C(=O)O[C@H](C)c2c(C)n(C)c3c2C(=O)C(OC)=CC3=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000169312254 562855302 /nfs/dbraw/zinc/85/53/02/562855302.db2.gz KLVCXWRHZFHERU-HSZRJFAPSA-N 0 0 579.737 7.880 1 30 KKEFRN C=C(c1ccc(C(=O)OCc2c(C)c3c(n2C)C(=O)C=C(OC)C3=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000169312250 562855317 /nfs/dbraw/zinc/85/53/17/562855317.db2.gz GVOJLTGZEMWKFS-UHFFFAOYSA-N 0 0 565.710 7.319 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000169314380 562855728 /nfs/dbraw/zinc/85/57/28/562855728.db2.gz ARLTWJGSDDRZEW-NHCUHLMSSA-N 0 0 551.405 7.134 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccc([N+](=O)[O-])s2)nc2ccccc2c1=O ZINC000169321502 562856674 /nfs/dbraw/zinc/85/66/74/562856674.db2.gz CPFBIWQITZJQIC-KNTRCKAVSA-N 0 0 545.664 7.532 1 30 KKEFRN COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccc(C(C)(C)C)cc3)cc2C)cc1OC ZINC000169321505 562856675 /nfs/dbraw/zinc/85/66/75/562856675.db2.gz PKHUDOSBWFIVBJ-OQKWZONESA-N 0 0 554.690 7.579 1 30 KKEFRN O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OCc2cccc(I)c2)cc1 ZINC000169322200 562856819 /nfs/dbraw/zinc/85/68/19/562856819.db2.gz JXURTLXPUURLQN-PWHKKFIBSA-N 0 0 500.763 6.819 1 30 KKEFRN CCCCCCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC ZINC000169322942 562856921 /nfs/dbraw/zinc/85/69/21/562856921.db2.gz CGMRXYBWIMZXSB-YCXOGWGTSA-N 0 0 527.791 5.319 1 30 KKEFRN CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C ZINC000169324311 562857315 /nfs/dbraw/zinc/85/73/15/562857315.db2.gz JLNZMTDBARFXJN-RXFWQSSRSA-N 0 0 552.672 5.459 1 30 in-vitro KKEFRN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C=O ZINC000169332432 562859150 /nfs/dbraw/zinc/85/91/50/562859150.db2.gz XBGRWARCHHCDJE-VVMZJTOISA-N 0 0 602.856 8.642 1 30 KKEFRN CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)c1ccccc1OC(C)=O ZINC000169336481 562859862 /nfs/dbraw/zinc/85/98/62/562859862.db2.gz YEPVRKFGYKPRQU-UHFFFAOYSA-N 0 0 506.636 5.945 1 30 KKEFRN C#CCOCCCc1ccc([C@@H]2CCCCN2C(=O)n2cc(-c3ccc(-c4ccc(OC)cc4)cc3)nn2)cc1 ZINC000169340052 562860567 /nfs/dbraw/zinc/86/05/67/562860567.db2.gz DSVGWNCZIVOVMK-YTTGMZPUSA-N 0 0 534.660 6.398 1 30 KKEFRN O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=NNc3ccc([N+](=O)[O-])cc3)CS[C@H]12 ZINC000169341299 562860794 /nfs/dbraw/zinc/86/07/94/562860794.db2.gz PWHYADQJADETTE-VLRITBOYSA-N 0 0 653.742 5.284 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342494 562861033 /nfs/dbraw/zinc/86/10/33/562861033.db2.gz XYDRKQFLJWNYCK-OAFMDPJFSA-N 0 0 567.604 5.836 1 30 KKEFRN C=C(C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=C[C@H]21)c1ccccc1 ZINC000169345696 562861663 /nfs/dbraw/zinc/86/16/63/562861663.db2.gz KTLGTZSYLYAMTB-YVKVLBAWSA-N 0 0 692.846 5.769 1 30 KKEFRN COc1c(C#Cc2ccccc2)cc2c(OS(=O)(=O)c3ccc(C)cc3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc2c1C ZINC000169349089 562862438 /nfs/dbraw/zinc/86/24/38/562862438.db2.gz TUOYBBZZJXDRHM-UHFFFAOYSA-N 0 0 663.748 6.942 1 30 KKEFRN CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H](N)Cc5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000169350324 562862751 /nfs/dbraw/zinc/86/27/51/562862751.db2.gz YSJHTFGZBULHSD-ZTQKKLPLSA-N 0 0 645.925 8.012 1 30 KKEFRN C/C(=N\n1c(/N=C/c2ccccc2C)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000169353780 562863560 /nfs/dbraw/zinc/86/35/60/562863560.db2.gz BFBQCIOGRYZKRL-NPEHXISMSA-N 0 0 540.543 5.374 1 30 KKEFRN C/C(=N\n1c(/N=C/c2ccccc2Cl)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000169353776 562863571 /nfs/dbraw/zinc/86/35/71/562863571.db2.gz RQSKDYQXMJGRMF-ZTYKHXBDSA-N 0 0 560.961 5.719 1 30 KKEFRN C=CCN1c2ccccc2[C@@]2(C1=O)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc31)[C@@H]1CSCN12 ZINC000169377402 562864913 /nfs/dbraw/zinc/86/49/13/562864913.db2.gz MJMJKCYZNGGXRR-WLPSXHBBSA-N 0 0 672.814 7.314 1 30 KKEFRN C=CC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CC=C)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698009 562866823 /nfs/dbraw/zinc/86/68/23/562866823.db2.gz KUOHXMVNUZZSJA-DNQXCXABSA-N 0 0 572.760 6.552 1 30 KKEFRN Cn1c2cc(N3CC[C@@H](C(F)(F)F)C3)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F ZINC000169701019 562867913 /nfs/dbraw/zinc/86/79/13/562867913.db2.gz DRGAGVQOFYXFEW-GOSISDBHSA-N 0 0 729.097 8.311 1 30 KKEFRN Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC(F)(F)C(F)(F)F)c(OCC(F)F)cc21 ZINC000169703092 562868608 /nfs/dbraw/zinc/86/86/08/562868608.db2.gz HTUKIAFGLQRDLS-UHFFFAOYSA-N 0 0 660.418 6.857 1 30 KKEFRN Cc1cc(C#N)c(NC(=O)c2cc3nc(Nc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2OCC(F)F)s1 ZINC000169703128 562868627 /nfs/dbraw/zinc/86/86/27/562868627.db2.gz ZRLFNCCVASCJRD-UHFFFAOYSA-N 0 0 649.551 7.424 1 30 KKEFRN Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C#N)ccc43)s2)c1 ZINC000169704400 562868973 /nfs/dbraw/zinc/86/89/73/562868973.db2.gz OKUYRLXBCYKBOD-VWLOTQADSA-N 0 0 507.541 6.115 1 30 KKEFRN N#CCc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn32)c1 ZINC000169704754 562869113 /nfs/dbraw/zinc/86/91/13/562869113.db2.gz GHWBSPGYOUUIRU-UHFFFAOYSA-N 0 0 519.409 5.227 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705558 562869463 /nfs/dbraw/zinc/86/94/63/562869463.db2.gz NNDLFSFQMZALLB-HHHXNRCGSA-N 0 0 560.485 7.274 1 30 KKEFRN COc1ncc(-c2nc3c(n2C2CCC2)[C@H](c2ccc(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1 ZINC000169705532 562869469 /nfs/dbraw/zinc/86/94/69/562869469.db2.gz JTNRNERLJWWBGB-QHCPKHFHSA-N 0 0 544.974 5.496 1 30 KKEFRN COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C#N)cc1C)C2=O ZINC000169705582 562869493 /nfs/dbraw/zinc/86/94/93/562869493.db2.gz ICJLNFGTIBHUHH-QFIPXVFZSA-N 0 0 513.989 5.095 1 30 KKEFRN COc1ncc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705609 562869527 /nfs/dbraw/zinc/86/95/27/562869527.db2.gz WRZQSDMOYZKSGB-RUZDIDTESA-N 0 0 540.986 6.015 1 30 KKEFRN CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 ZINC000169705641 562869551 /nfs/dbraw/zinc/86/95/51/562869551.db2.gz CHFDCRYERMGCLR-HHHXNRCGSA-N 0 0 569.065 5.406 1 30 KKEFRN COc1cnc(C#N)nc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705661 562869577 /nfs/dbraw/zinc/86/95/77/562869577.db2.gz TWQAHQGAIWCVQZ-XMMPIXPASA-N 0 0 533.419 6.166 1 30 KKEFRN COc1ccccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705695 562869616 /nfs/dbraw/zinc/86/96/16/562869616.db2.gz HLFMWRMGCDUPRC-HHHXNRCGSA-N 0 0 511.025 7.031 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705773 562869665 /nfs/dbraw/zinc/86/96/65/562869665.db2.gz SPGQNOMPKOGAHP-RUZDIDTESA-N 0 0 550.421 6.796 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1C)N(c1cccc(Cl)c1F)C2=O ZINC000169705769 562869671 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COc1c2c(c(C(=O)/C=C/c3ccccc3)c(O)c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)[C@@H](O)[C@]21C ZINC000299828032 562884319 /nfs/dbraw/zinc/88/43/19/562884319.db2.gz GPNQQEUYOPZBLB-LEHXLAPASA-N 0 0 520.585 5.838 1 30 KKEFRN Cc1c(C(=O)/C=C/N(C)C)sc2sc(C(=O)c3ccc(-c4sc5sc(C(=O)/C=C/N(C)C)c(-c6ccccc6)c5c4C)nc3)c(-c3ccccc3)c12 ZINC000299828692 562884546 /nfs/dbraw/zinc/88/45/46/562884546.db2.gz RZRBNJJRQXJGCC-FLFKKZLDSA-N 0 0 758.028 10.999 1 30 KKEFRN COC(=O)CCCCC(=O)N[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000299829351 562884829 /nfs/dbraw/zinc/88/48/29/562884829.db2.gz JKUJBTQULFAOML-RFKRFUDTSA-N 0 0 625.891 7.357 1 30 KKEFRN CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(C)/C(=N\OC)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000299829872 562884998 /nfs/dbraw/zinc/88/49/98/562884998.db2.gz MSHYWPVHIUHGOQ-YMKKFWLVSA-N 0 0 613.792 5.173 1 30 KKEFRN N#Cc1ccc(NC(=O)[C@](O)(Cc2ccc(OC(F)(F)F)cc2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F ZINC000299830764 562885361 /nfs/dbraw/zinc/88/53/61/562885361.db2.gz OJTOYFADYLBJKN-QHCPKHFHSA-N 0 0 590.473 5.001 1 30 KKEFRN CC1=CCCC(C)(C)[C@@H]1/C=C/c1cc(C(=O)N2C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)C2)no1 ZINC000299830955 562885404 /nfs/dbraw/zinc/88/54/04/562885404.db2.gz ZEXLOMLJPOXSKC-YDTLAXAMSA-N 0 0 730.905 10.420 1 30 KKEFRN Cc1ccc(NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC(=O)[C@H]4[C@@](C)(CC[C@H]5[C@](C)(CO)[C@@H](O)[C@H](O)C[C@@]54C)[C@]2(C)CC3)cc1 ZINC000299831747 562885700 /nfs/dbraw/zinc/88/57/00/562885700.db2.gz RCQQLBKTURGHQV-FPEVDAAFSA-N 0 0 591.833 6.074 1 30 KKEFRN CC[C@]1(OC(=O)[C@@H](NC(Cc2ccccc2)=NS(=O)(=O)c2ccc(C)cc2)C(C)C)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000299834859 562886627 /nfs/dbraw/zinc/88/66/27/562886627.db2.gz VJCAGYKWDFRNFQ-HQLCXMBOSA-N 0 0 718.832 5.583 1 30 KKEFRN 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C=C(C)[C@@H]1CC[C@]2(COC(=O)NCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653782598 562912216 /nfs/dbraw/zinc/91/22/16/562912216.db2.gz PXPATKWSSYZMJQ-HJTUWXLRSA-N 0 0 541.861 8.531 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC ZINC000653787477 562912457 /nfs/dbraw/zinc/91/24/57/562912457.db2.gz WDOLBSOURFPSJK-UHFFFAOYSA-N 0 0 516.698 7.757 1 30 KKEFRN COC(=O)[C@H](CCSC)NC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653799340 562913238 /nfs/dbraw/zinc/91/32/38/562913238.db2.gz MCTONJSVTAANAV-NDEPHWFRSA-N 0 0 719.289 7.023 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653803716 562913559 /nfs/dbraw/zinc/91/35/59/562913559.db2.gz MSVOXFVCXVVXTE-ZFZVCZRPSA-N 0 0 601.828 8.988 1 30 KKEFRN CCCCCCCCCCCCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1 ZINC000653810989 562913844 /nfs/dbraw/zinc/91/38/44/562913844.db2.gz VUYKBKWLYVQCFC-UHFFFAOYSA-N 0 0 553.791 9.927 1 30 KKEFRN C[C@@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F ZINC000653822699 562914214 /nfs/dbraw/zinc/91/42/14/562914214.db2.gz UQKXJAXXNHQSDV-QGZVFWFLSA-N 0 0 516.385 6.096 1 30 KKEFRN C[C@@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000653822718 562914215 /nfs/dbraw/zinc/91/42/15/562914215.db2.gz ZINANPBTYXTOHR-MRXNPFEDSA-N 0 0 536.372 6.133 1 30 KKEFRN CO/N=C(\Cl)c1cc(/C(=C\CCCc2nc(C)no2)c2cc3c(OC)noc3c(C)c2)cc(C)c1OC ZINC000653835851 562914729 /nfs/dbraw/zinc/91/47/29/562914729.db2.gz ITDVOAVBGQJQMJ-KZLGDZGRSA-N 0 0 525.005 6.155 1 30 KKEFRN COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000653837917 562914780 /nfs/dbraw/zinc/91/47/80/562914780.db2.gz PCGCWQHPTVXXQZ-VDALTMKYSA-N 0 0 573.734 5.605 1 30 KKEFRN CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2O[C@H]2CC(=O)C(=O)C=C2C3=O)[C@@]1(C)CCC=C(C)C ZINC000653838554 562914839 /nfs/dbraw/zinc/91/48/39/562914839.db2.gz ZAMNQHRXCSLJET-ODKIWJDQSA-N 0 0 668.915 9.852 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653847632 562915288 /nfs/dbraw/zinc/91/52/88/562915288.db2.gz GGGNFXMSUGXEBS-DISAMGIASA-N 0 0 577.637 6.127 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)n2)CC1 ZINC000653849875 562915406 /nfs/dbraw/zinc/91/54/06/562915406.db2.gz HGFKSSNVEJKBPJ-NSJVFKKDSA-N 0 0 689.657 6.678 1 30 KKEFRN COc1cccc(C(=O)/C=C/c2cc([C@@H]3COc4c(cc(/C=C/C(=O)c5cccc(OC)c5)c5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)c1 ZINC000653852809 562915597 /nfs/dbraw/zinc/91/55/97/562915597.db2.gz GYPGBHSLMBEJQM-PSTRDCBDSA-N 0 0 672.774 8.416 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4OC)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1OC ZINC000653852831 562915598 /nfs/dbraw/zinc/91/55/98/562915598.db2.gz PDTBJEJIRWTKBP-MZDIVIHTSA-N 0 0 672.774 8.416 1 30 KKEFRN CCCCCCCCCC[NH2+][C@@H](c1cc(Br)ccc1O)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653864012 562916134 /nfs/dbraw/zinc/91/61/34/562916134.db2.gz CFJNUDIVPMUIBJ-DEOSSOPVSA-N 0 0 514.460 6.817 1 30 KKEFRN CCCCCCCn1c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)c(Cl)nc1CCCC ZINC000653869542 562916328 /nfs/dbraw/zinc/91/63/28/562916328.db2.gz MTHNIQRXVKFVKF-QNKGDIEWSA-N 0 0 564.130 6.469 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(F)c21)C(F)(F)F ZINC000653874641 562916599 /nfs/dbraw/zinc/91/65/99/562916599.db2.gz VVJZUUVHHNETFJ-GGAORHGYSA-N 0 0 583.422 6.895 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1 ZINC000653878738 562916714 /nfs/dbraw/zinc/91/67/14/562916714.db2.gz BNGQCSKRVCUEIT-AQLQTECXSA-N 0 0 586.630 5.002 1 30 KKEFRN CCCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 ZINC000653895778 562917386 /nfs/dbraw/zinc/91/73/86/562917386.db2.gz OXWLSZUHZYJRCY-PMERELPUSA-N 0 0 515.698 5.577 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)cc1 ZINC000653899236 562917437 /nfs/dbraw/zinc/91/74/37/562917437.db2.gz UMPVDPDTLVIXGX-UHFFFAOYSA-N 0 0 707.878 6.995 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653905754 562917637 /nfs/dbraw/zinc/91/76/37/562917637.db2.gz NWENDBXLQWVBLI-DHIUTWEWSA-N 0 0 617.430 7.895 1 30 KKEFRN C=C1[C@H]2C[C@H]3CC(=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\c1ccccc1)C3(C)C ZINC000070454708 565120210 /nfs/dbraw/zinc/12/02/10/565120210.db2.gz OBBKIKZFVSBXJQ-SYOGXZOESA-N 0 0 606.712 5.325 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@@H]([C@](C)(O)c2cccc(O)c2)CC#Cc2ccccc2CC1 ZINC000085490579 565126150 /nfs/dbraw/zinc/12/61/50/565126150.db2.gz XNQHFSYKFWFFSF-JEZINSLGSA-N 0 0 675.907 6.277 1 30 biogenic,in-vitro KKEFRN CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]24COC(=O)C5(CCCC5)[C@@H]2OC(C)(C)[C@H]4C(=O)[C@@H](O)[C@]13C1CCCCC1 ZINC000085530438 565135895 /nfs/dbraw/zinc/13/58/95/565135895.db2.gz ASRCROQRXNRPMV-IGUCROGPSA-N 0 0 678.863 6.572 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)([C@]1(C)C1CCCCC1)[C@]2(O)OC ZINC000085546250 565141305 /nfs/dbraw/zinc/14/13/05/565141305.db2.gz HQPWFKUFXMZGBO-QWEUBNIPSA-N 0 0 610.791 6.964 1 30 biogenic,in-vitro KKEFRN C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1 ZINC000085629771 565162149 /nfs/dbraw/zinc/16/21/49/565162149.db2.gz SEQKNGCZNDOFLY-HPTHGRNOSA-N 0 0 666.839 6.543 1 30 biogenic,in-vitro KKEFRN C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000015269988 571739010 /nfs/dbraw/zinc/73/90/10/571739010.db2.gz BFPKTKVUPNVZLI-RLEJRJFKSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000015269986 571739283 /nfs/dbraw/zinc/73/92/83/571739283.db2.gz BFPKTKVUPNVZLI-PGCGJKMJSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165354 571760214 /nfs/dbraw/zinc/76/02/14/571760214.db2.gz URXBHXIAPOQMMQ-YLUWWHAYSA-N 0 0 563.757 7.361 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165364 571760340 /nfs/dbraw/zinc/76/03/40/571760340.db2.gz JEAGLCKGAKACCE-OPSAWKISSA-N 0 0 507.649 5.801 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000085589564 571785271 /nfs/dbraw/zinc/78/52/71/571785271.db2.gz WBOMIOWRFSPZMC-AYICAFKVSA-O 0 0 508.701 6.589 1 30 endogenous,in-man KKEFRN CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C ZINC000085661470 571787136 /nfs/dbraw/zinc/78/71/36/571787136.db2.gz GFRPPAKBDXYCAE-NADMADGNSA-N 0 0 580.853 10.417 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C/C=C(C)/C=C1/C=C(/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(=O)O1 ZINC000085814482 571789001 /nfs/dbraw/zinc/78/90/01/571789001.db2.gz JPHOIGCQEIPBBI-LLDGVPSVSA-N 0 0 570.770 7.124 1 30 endogenous,in-man KKEFRN O=C1C(=O)C(C2=C(O)C(=O)c3c(-c4ccc(O)cc4)ccc4cccc2c43)c2cccc3ccc(-c4ccc(O)cc4)c1c32 ZINC000085853142 571790144 /nfs/dbraw/zinc/79/01/44/571790144.db2.gz QDYVWJODKPDRFG-UHFFFAOYSA-N 0 0 574.588 8.369 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CC(=O)CC1(C)C ZINC000040164435 574411009 /nfs/dbraw/zinc/41/10/09/574411009.db2.gz OABQIJAIRYEICK-HRAWYTEHSA-N 0 0 566.870 10.612 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[C@@]1(C)CC(=O)CC1(C)C ZINC000085881717 574411452 /nfs/dbraw/zinc/41/14/52/574411452.db2.gz YOYRSOYUXNJBMN-WHYIKGCZSA-N 0 0 596.852 9.482 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085881631 574411456 /nfs/dbraw/zinc/41/14/56/574411456.db2.gz VYIRVAXUEZSDNC-PILZTFAHSA-N 0 0 584.885 9.806 1 30 endogenous,in-man KKEFRN C=C[C@H](C#CC#CC[C@@H]1O[C@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000086035331 574411632 /nfs/dbraw/zinc/41/16/32/574411632.db2.gz MGQITZGZKLABCX-KCLOQCAJSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499272 574413050 /nfs/dbraw/zinc/41/30/50/574413050.db2.gz YDFMRHVTUVJMHS-RSNXAVLISA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC(C)=O ZINC000043352459 717128847 /nfs/dbraw/zinc/12/88/47/717128847.db2.gz LXVWPHASFWIRIS-BDYUSTAISA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000056870858 717130323 /nfs/dbraw/zinc/13/03/23/717130323.db2.gz QXMOMRCLDDYEGS-ZYRNGQCSSA-O 0 0 564.721 6.339 1 30 KKEFRN CCCCCCCCCCCCCCCC[C@@H](C)COC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731361 717132638 /nfs/dbraw/zinc/13/26/38/717132638.db2.gz CIVAIADZNGBFHP-PXJZQJOASA-O 0 0 566.781 7.282 1 30 in-vitro KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000067923490 717133146 /nfs/dbraw/zinc/13/31/46/717133146.db2.gz JLGWAGKPIWGUEH-NGLMKZPHSA-O 0 0 676.784 5.752 1 30 KKEFRN CC[C@H](C)C1C(=O)[N+]2([O-])Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1OC ZINC000085846137 717137222 /nfs/dbraw/zinc/13/72/22/717137222.db2.gz KCXPCPJNZYKYRZ-WVVBHBOESA-N 0 0 694.690 5.908 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC ZINC000102188520 717145494 /nfs/dbraw/zinc/14/54/94/717145494.db2.gz ANQYEWIKXQSASW-KYEYSNFOSA-O 0 0 592.775 7.119 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC=O ZINC000102188950 717145535 /nfs/dbraw/zinc/14/55/35/717145535.db2.gz PMXZPEIQBWOTPL-HHHXNRCGSA-O 0 0 538.727 6.646 1 30 KKEFRN C/C=C1/C[C@@H](c2ccc(CCCCC)c(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@@H]32)OC1=O ZINC000085571709 291887009 /nfs/dbraw/zinc/88/70/09/291887009.db2.gz YFUMRBAQMCQFQI-ADKWMCCVSA-N 0 0 668.827 6.502 1 30 biogenic,in-vitro KKEFRN C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]4(C)CC[C@@H]4[C@]5(C)COC(C)(C)O[C@H]5CC[C@]24C)[C@H]3C1 ZINC000070455552 291892851 /nfs/dbraw/zinc/89/28/51/291892851.db2.gz XUOFYJKRVBHVBO-HSEGPOMPSA-N 0 0 510.715 6.196 1 30 biogenic,in-vitro KKEFRN 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COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc32)c(Cl)cc1Cl ZINC000014945309 561742964 /nfs/dbraw/zinc/74/29/64/561742964.db2.gz MJWMGHXTMYDJKH-UHFFFAOYSA-N 0 0 525.461 6.726 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4cc(CN5CCOCC5)cs4)ccc32)c(Cl)cc1Cl ZINC000014945313 561743034 /nfs/dbraw/zinc/74/30/34/561743034.db2.gz VAXLTFLSPGOPNO-UHFFFAOYSA-N 0 0 525.461 6.726 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc32)c(Cl)cc1Cl ZINC000014945438 561743131 /nfs/dbraw/zinc/74/31/31/561743131.db2.gz YCQZJQGHFXBTSP-UHFFFAOYSA-N 0 0 553.446 6.038 1 30 KKEFRN CCCCCCCCCCCCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc32)cc1OC ZINC000014945464 561743135 /nfs/dbraw/zinc/74/31/35/561743135.db2.gz DQJRUAUOHVDMMZ-UHFFFAOYSA-N 0 0 549.712 8.184 1 30 KKEFRN C=CCCCCCCCOC(=O)N(C[C@H](C)CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946384 561743694 /nfs/dbraw/zinc/74/36/94/561743694.db2.gz GHKLNEQVYOXYMK-GBHXZKQMSA-N 0 0 586.770 5.624 1 30 KKEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7cn6C)n5)ccc4[C@H]3CC[C@@]21C ZINC000017216489 561754406 /nfs/dbraw/zinc/75/44/06/561754406.db2.gz CCFUYNDERQOITP-XIQSZWQHSA-N 0 0 522.624 6.182 1 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12 ZINC000017596150 561756966 /nfs/dbraw/zinc/75/69/66/561756966.db2.gz RUIGHYROBQVHSE-QNGWXLTQSA-N 0 0 606.719 6.235 3 30 KKEFRN N#CN=C(Nc1ccc(Cl)cc1Cl)N[C@H](Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000025979674 561763821 /nfs/dbraw/zinc/76/38/21/561763821.db2.gz QTGGFCDESWTBBI-GOSISDBHSA-N 0 0 535.279 6.508 1 30 KKEFRN CC/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(CC)=N\O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000026167193 561769351 /nfs/dbraw/zinc/76/93/51/561769351.db2.gz NLSFOEGWDFGCQG-PJMYUGJBSA-N 0 0 648.804 6.245 1 30 KKEFRN N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4ccccn4)c(Cl)c3)o2)cc1Cl)c1ccccn1 ZINC000026179073 561771333 /nfs/dbraw/zinc/77/13/33/561771333.db2.gz PBFILQVNZLMHGG-UHFFFAOYSA-N 0 0 527.415 6.784 1 30 KKEFRN COc1cccc(/C=C/C(=O)c2ccc(OCCCOc3ccc(C(=O)/C=C/c4cccc(OC)c4)cc3)cc2)c1 ZINC000026249213 561773716 /nfs/dbraw/zinc/77/37/16/561773716.db2.gz IQHKTFJVLDRBPT-CLVAPQHMSA-N 0 0 548.635 7.344 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2Cl)c1)C(F)(F)F ZINC000026257456 561775048 /nfs/dbraw/zinc/77/50/48/561775048.db2.gz KEYWFGQIWUCOPC-OAQYLSRUSA-N 0 0 537.859 7.299 1 30 KKEFRN CC(C)c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1 ZINC000026267419 561776528 /nfs/dbraw/zinc/77/65/28/561776528.db2.gz AKRWANCWQLCUDH-XMMPIXPASA-N 0 0 545.495 7.769 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)C(F)(F)F ZINC000026271942 561777334 /nfs/dbraw/zinc/77/73/34/561777334.db2.gz IHIYFJDDNDBOQX-NDEPHWFRSA-N 0 0 593.539 8.236 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CSc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1CO ZINC000026273039 561777595 /nfs/dbraw/zinc/77/75/95/561777595.db2.gz RMHZNEZXXNAVOX-TVQWXRDMSA-N 0 0 510.784 7.031 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F ZINC000026277352 561778475 /nfs/dbraw/zinc/77/84/75/561778475.db2.gz ZQLAFHIZSGRMFQ-OAQYLSRUSA-N 0 0 572.304 7.952 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1 ZINC000026279075 561778758 /nfs/dbraw/zinc/77/87/58/561778758.db2.gz WKTQKJFJPJOVNX-UHFFFAOYSA-N 0 0 547.471 5.791 1 30 KKEFRN CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)N(C)C2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F ZINC000026378201 561782688 /nfs/dbraw/zinc/78/26/88/561782688.db2.gz RONVYTPXZWDENT-HSZRJFAPSA-N 0 0 533.568 5.033 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026398881 561787744 /nfs/dbraw/zinc/78/77/44/561787744.db2.gz WDWHBFUASPPEKR-KYMQUBMSSA-N 0 0 518.648 6.085 1 30 KKEFRN CCCCc1nc(Cl)c(C=NNS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026572687 561798445 /nfs/dbraw/zinc/79/84/45/561798445.db2.gz DMLPOODLARZABP-UXHLAJHPSA-N 0 0 575.098 5.087 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026575861 561799581 /nfs/dbraw/zinc/79/95/81/561799581.db2.gz APNQNNYXRNUXIN-MMZFVREHSA-N 0 0 545.557 7.108 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OC[C@H](OC)c2ccccc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576729 561800558 /nfs/dbraw/zinc/80/05/58/561800558.db2.gz CKUOMENNSDBZLX-UOFWBIDFSA-N 0 0 521.613 6.277 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OC[C@H](OC)c2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576730 561800590 /nfs/dbraw/zinc/80/05/90/561800590.db2.gz CKUOMENNSDBZLX-RUHULHNWSA-N 0 0 521.613 6.277 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026578126 561802815 /nfs/dbraw/zinc/80/28/15/561802815.db2.gz WNSVGJIMOQXDAQ-VUDBXFIESA-N 0 0 528.537 6.578 1 30 KKEFRN CCCCCN(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026716423 561814233 /nfs/dbraw/zinc/81/42/33/561814233.db2.gz JPXVSGRVNQTELH-UHFFFAOYSA-N 0 0 546.668 5.470 1 30 KKEFRN CCC[C@H](C)N(CC(=O)NO)C(=O)CN(C(=O)Nc1ccc2ccccc2c1)[C@@H]1CCCc2ccccc21 ZINC000026717165 561814329 /nfs/dbraw/zinc/81/43/29/561814329.db2.gz JDAADLBCXSWLIJ-KDYSTLNUSA-N 0 0 516.642 5.274 1 30 KKEFRN O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO ZINC000026717308 561814355 /nfs/dbraw/zinc/81/43/55/561814355.db2.gz QIBKFCGQDQXRPZ-UHFFFAOYSA-N 0 0 622.766 6.693 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)SCc4ccccc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026749173 561819385 /nfs/dbraw/zinc/81/93/85/561819385.db2.gz HMODZNXBMFLNIV-WHUARKNTSA-N 0 0 583.666 5.398 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nc(C)c(C)n2C)c(Cl)c1 ZINC000026820478 561820982 /nfs/dbraw/zinc/82/09/82/561820982.db2.gz LWEMYLDZYHMVFF-UHFFFAOYSA-N 0 0 593.153 6.115 1 30 KKEFRN CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000026971418 561830459 /nfs/dbraw/zinc/83/04/59/561830459.db2.gz XFRTZQVQSDWZBI-PWIUGNACSA-N 0 0 582.870 5.776 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000027097055 561838110 /nfs/dbraw/zinc/83/81/10/561838110.db2.gz FBBBXZWXQIKLII-FCQRLNFLSA-N 0 0 736.298 7.299 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCSC)C(=O)OC)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 ZINC000027103730 561839441 /nfs/dbraw/zinc/83/94/41/561839441.db2.gz LIXPZQPWEDKSAT-MCJGFKQGSA-N 0 0 599.922 7.624 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](C)C(=O)OC)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 ZINC000027109472 561840967 /nfs/dbraw/zinc/84/09/67/561840967.db2.gz NUVUSGGAFUOLJB-RXUUXCSGSA-N 0 0 539.801 6.891 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109653 561841097 /nfs/dbraw/zinc/84/10/97/561841097.db2.gz JHWKNYKSZPWENW-IGKIAQTJSA-N 0 0 571.740 5.571 1 30 KKEFRN CC1CCN(CC(=O)Nc2nc3cc4nc(NC(=O)CN5CCC(C)CC5)sc4cc3s2)CC1 ZINC000027180691 561841762 /nfs/dbraw/zinc/84/17/62/561841762.db2.gz VFSBIGHDEZLIMA-UHFFFAOYSA-N 0 0 500.694 5.546 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187285 561842773 /nfs/dbraw/zinc/84/27/73/561842773.db2.gz WNEBUYXXZNYOIF-NAKRPHOHSA-N 0 0 585.767 5.960 1 30 KKEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000027207900 561846317 /nfs/dbraw/zinc/84/63/17/561846317.db2.gz KMIWCPRVDHQNGQ-XPTOATBXSA-N 0 0 615.856 5.044 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(O)c(OC)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000027209144 561846682 /nfs/dbraw/zinc/84/66/82/561846682.db2.gz VYRNPTYLGKJDHQ-HRBILXKUSA-N 0 0 591.877 8.036 1 30 KKEFRN CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1 ZINC000027716319 561880300 /nfs/dbraw/zinc/88/03/00/561880300.db2.gz AFNFXTCZKDGUEX-UHFFFAOYSA-N 0 0 559.099 6.431 1 30 KKEFRN CNC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000027726716 561880989 /nfs/dbraw/zinc/88/09/89/561880989.db2.gz AGVNWIQMYMIUTK-OAQYLSRUSA-N 0 0 520.964 5.127 1 30 KKEFRN O=C1N(CC#Cc2cnc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cnc2ccccc2c1 ZINC000027876639 561888703 /nfs/dbraw/zinc/88/87/03/561888703.db2.gz OHVOOCJICROVFI-GLGKVNTQSA-N 0 0 656.786 5.868 1 30 KKEFRN CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCCCC[NH3+])cc1 ZINC000027888578 561889671 /nfs/dbraw/zinc/88/96/71/561889671.db2.gz APDGVEGUUYCZSS-UHFFFAOYSA-N 0 0 602.801 6.742 1 30 KKEFRN 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ZINC000029391285 562017394 /nfs/dbraw/zinc/01/73/94/562017394.db2.gz UBTDNVISINZMMM-MHZLTWQESA-N 0 0 525.623 5.006 1 30 KKEFRN CCOC(=O)C1=C(C)NC(CC(=O)c2ccccc2)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1C(F)(F)F ZINC000029402176 562019817 /nfs/dbraw/zinc/01/98/17/562019817.db2.gz SNZAAQWDKVTDGR-BTXYXFIFSA-N 0 0 533.546 7.336 1 30 KKEFRN CC(C)([NH3+])CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)C1=O ZINC000029488879 562028951 /nfs/dbraw/zinc/02/89/51/562028951.db2.gz UBUJXXRSGUMIET-GDLZYMKVSA-N 0 0 624.763 5.139 1 30 KKEFRN CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccccc3)C=C21 ZINC000033913710 562037857 /nfs/dbraw/zinc/03/78/57/562037857.db2.gz OHWXWHOQIPJOJU-XIFFEERXSA-N 0 0 502.614 5.478 1 30 KKEFRN CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799704 562040513 /nfs/dbraw/zinc/04/05/13/562040513.db2.gz JQOOODHVNHEKDX-UHFFFAOYSA-N 0 0 525.694 5.312 1 30 KKEFRN CCCCCCCN(C)C(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799706 562040573 /nfs/dbraw/zinc/04/05/73/562040573.db2.gz FGPAFIGQXNHVPN-UHFFFAOYSA-N 0 0 525.694 5.265 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000036176035 562049237 /nfs/dbraw/zinc/04/92/37/562049237.db2.gz HFNCDTLLKXJJMV-UHFFFAOYSA-N 0 0 526.766 7.462 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000035967349 562045924 /nfs/dbraw/zinc/04/59/24/562045924.db2.gz KEMVYVHXUKAHGL-SFZYDGDLSA-N 0 0 732.833 11.590 1 30 KKEFRN CCCCCCCCCCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc(O)c(O)c1 ZINC000036222845 562051732 /nfs/dbraw/zinc/05/17/32/562051732.db2.gz AWLDXQIAINFOQK-UHFFFAOYSA-N 0 0 540.697 8.141 1 30 KKEFRN CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000036241708 562051994 /nfs/dbraw/zinc/05/19/94/562051994.db2.gz IRXROGKPJLKWTN-UHFFFAOYSA-N 0 0 554.636 6.847 1 30 KKEFRN CCCCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1 ZINC000036242686 562052258 /nfs/dbraw/zinc/05/22/58/562052258.db2.gz DFVLOQMPEVDZAU-VWQMRVPLSA-N 0 0 616.880 8.483 1 30 KKEFRN CC(C)(C#N)c1cc2cccnc2c(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c1 ZINC000036268822 562052802 /nfs/dbraw/zinc/05/28/02/562052802.db2.gz XOGGQRYYRPKZIC-UHFFFAOYSA-N 0 0 574.706 7.345 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccccc2C(F)(F)F)c2ccccc2)n1 ZINC000036331353 562056429 /nfs/dbraw/zinc/05/64/29/562056429.db2.gz QSGAEYUBJNGOCX-RUZDIDTESA-N 0 0 515.624 7.132 1 30 KKEFRN CCCCCCCN(CCCCCSc1ncc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F ZINC000036331397 562056467 /nfs/dbraw/zinc/05/64/67/562056467.db2.gz IQAXJXJNLAGRCI-UHFFFAOYSA-N 0 0 590.784 9.584 1 30 KKEFRN CCCCCCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331417 562056525 /nfs/dbraw/zinc/05/65/25/562056525.db2.gz ANTWTEZWBQIAKQ-UHFFFAOYSA-N 0 0 548.703 8.619 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(F)cc1F ZINC000036331455 562056527 /nfs/dbraw/zinc/05/65/27/562056527.db2.gz GGYIIGKVCJIUOR-UHFFFAOYSA-N 0 0 589.796 9.326 1 30 KKEFRN C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)Cc2n[nH]c(=O)[n-]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324395 562055385 /nfs/dbraw/zinc/05/53/85/562055385.db2.gz PLGYHEQJCJPPSA-SINHWUCRSA-N 0 0 546.487 5.799 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)C(C)C ZINC000036331448 562056550 /nfs/dbraw/zinc/05/65/50/562056550.db2.gz OVJQVQPFBCAHFY-UHFFFAOYSA-N 0 0 505.772 8.461 1 30 KKEFRN CCCCCCCCCCCCc1cc([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)no1 ZINC000036331490 562056554 /nfs/dbraw/zinc/05/65/54/562056554.db2.gz WVLQQYUFCATSNU-XIFFEERXSA-N 0 0 530.797 10.155 1 30 KKEFRN CCCCCCCCCCCCc1cc([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)on1 ZINC000036331476 562056563 /nfs/dbraw/zinc/05/65/63/562056563.db2.gz UHYMJXLLIFFCJR-XIFFEERXSA-N 0 0 530.797 10.155 1 30 KKEFRN CCCCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036330931 562056003 /nfs/dbraw/zinc/05/60/03/562056003.db2.gz QANOXPSLSFWQAK-UHFFFAOYSA-N 0 0 566.747 7.770 1 30 KKEFRN CCCCCCCCCCCCn1nnc(N(CCCCCCC)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000036330941 562056025 /nfs/dbraw/zinc/05/60/25/562056025.db2.gz OSIVRVBHAFDGOZ-UHFFFAOYSA-N 0 0 560.784 7.629 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330827 562056028 /nfs/dbraw/zinc/05/60/28/562056028.db2.gz HGFOLFUORYRFGO-UHFFFAOYSA-N 0 0 618.838 10.406 1 30 KKEFRN CCCCCCCCCCCCc1cn([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)nn1 ZINC000036331512 562056698 /nfs/dbraw/zinc/05/66/98/562056698.db2.gz KBJWKEWJTMMRHO-PMERELPUSA-N 0 0 536.717 6.995 1 30 KKEFRN CCCCCCCCCCOc1ccc2c(c1NC(=O)C(C)(C)CCCCCCCCCC)OCCC2=O ZINC000036349906 562057972 /nfs/dbraw/zinc/05/79/72/562057972.db2.gz ZFQSERQKKMWWKR-UHFFFAOYSA-N 0 0 529.806 9.667 1 30 KKEFRN COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CC(C)(C)C2 ZINC000036379186 562059647 /nfs/dbraw/zinc/05/96/47/562059647.db2.gz KCLLWPJQHOMTNL-JTSJOTPCSA-N 0 0 531.605 5.154 1 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N ZINC000036382947 562060033 /nfs/dbraw/zinc/06/00/33/562060033.db2.gz HEWIVEJBFPJDSD-XNMGPUDCSA-N 0 0 511.603 5.343 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1 ZINC000038140366 562062927 /nfs/dbraw/zinc/06/29/27/562062927.db2.gz QOUMRYOASUGAFA-SANMLTNESA-N 0 0 568.556 6.341 3 30 KKEFRN C#Cc1ccccc1C[C@]1(C(=O)OC)C=C[C@H](C)[C@@H](c2ccccc2Br)N1C(=O)C(F)(F)F ZINC000038142235 562063497 /nfs/dbraw/zinc/06/34/97/562063497.db2.gz FGBAVGANAWPUPA-SWDVRCMSSA-N 0 0 520.345 5.223 1 30 KKEFRN C=CCC[C@]1(C(=O)c2ccccc2)C(=O)C(CC=C(C)C)=C(OC)[C@](CC=C(C)C)(CCC=C(C)C)C1=O ZINC000038142248 562063509 /nfs/dbraw/zinc/06/35/09/562063509.db2.gz NYJSXMXLIYTZCE-NOCHOARKSA-N 0 0 516.722 8.320 1 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N ZINC000038143039 562063705 /nfs/dbraw/zinc/06/37/05/562063705.db2.gz XCPNMIWPIDXQSK-ZEQKJWHPSA-N 0 0 521.564 6.576 3 30 KKEFRN CCCCCCCCCCCCCCCCCCS(=O)(=O)C[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143165 562063837 /nfs/dbraw/zinc/06/38/37/562063837.db2.gz SSDWNZLAZQZHGA-MUUNZHRXSA-O 0 0 586.837 6.908 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000038147318 562065525 /nfs/dbraw/zinc/06/55/25/562065525.db2.gz PHEDXBVPIONUQT-PVTDRMALSA-N 0 0 616.836 5.753 1 30 KKEFRN CCCCCCCCCCCCCCCCC(=O)COC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148624 562065753 /nfs/dbraw/zinc/06/57/53/562065753.db2.gz SJXVJSLBUVHEFI-MHZLTWQESA-O 0 0 538.727 6.298 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC1CCCCC1 ZINC000038148174 562065767 /nfs/dbraw/zinc/06/57/67/562065767.db2.gz PXLGTUKUUVKHDB-UHFFFAOYSA-N 0 0 560.852 9.321 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(OC)c(OC)c2)N1 ZINC000038153078 562067523 /nfs/dbraw/zinc/06/75/23/562067523.db2.gz CUKBELAHMLXBPS-PDDLMNHVSA-N 0 0 520.824 7.785 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000038153088 562067544 /nfs/dbraw/zinc/06/75/44/562067544.db2.gz VGCQRSCCCHQFKI-DGPALRBDSA-N 0 0 517.824 7.726 1 30 KKEFRN CN(C)S(=O)(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157837 562069573 /nfs/dbraw/zinc/06/95/73/562069573.db2.gz MWVCZWZBYHHPAA-UHFFFAOYSA-N 0 0 583.611 5.964 1 30 KKEFRN CCN(CC)C(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157885 562069740 /nfs/dbraw/zinc/06/97/40/562069740.db2.gz KCWTVVCWJVMQLT-UHFFFAOYSA-N 0 0 544.646 6.718 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2)c1)C(F)(F)F ZINC000038157990 562070016 /nfs/dbraw/zinc/07/00/16/562070016.db2.gz OLUWBAQDFCJJLR-OAQYLSRUSA-N 0 0 521.404 6.785 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F ZINC000038157987 562070032 /nfs/dbraw/zinc/07/00/32/562070032.db2.gz RVERDNBQXIQXID-NRFANRHFSA-N 0 0 587.410 7.544 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@H]1C ZINC000038159205 562070437 /nfs/dbraw/zinc/07/04/37/562070437.db2.gz KKWAMGGZQCLTJI-PXDATVDWSA-N 0 0 510.675 5.340 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cccc(OC(=O)NCCCCCCCC)c1 ZINC000038159150 562070449 /nfs/dbraw/zinc/07/04/49/562070449.db2.gz KZJNDTVOGNSREI-UHFFFAOYSA-N 0 0 503.768 9.522 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C ZINC000038361376 562071034 /nfs/dbraw/zinc/07/10/34/562071034.db2.gz CBNTYLBLTVNSLD-UHFFFAOYSA-O 0 0 602.798 9.811 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1 ZINC000038361411 562071159 /nfs/dbraw/zinc/07/11/59/562071159.db2.gz PPRKJTGUSBQTMQ-XIFFEERXSA-O 0 0 634.796 8.282 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361415 562071175 /nfs/dbraw/zinc/07/11/75/562071175.db2.gz QRQWFVBUROQFSG-PMERELPUSA-O 0 0 584.780 8.093 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccccc2)c1)OC ZINC000038361398 562071185 /nfs/dbraw/zinc/07/11/85/562071185.db2.gz ZKJSEWGDZSGMDT-JGCGQSQUSA-O 0 0 578.751 8.031 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC ZINC000038361404 562071201 /nfs/dbraw/zinc/07/12/01/562071201.db2.gz GTCJOAAFTBRUQZ-LJAQVGFWSA-O 0 0 584.780 8.093 1 30 KKEFRN CC1=C(CC[C@@H]2[C@@](C)(O)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2C(=O)C1=O ZINC000040394523 562074151 /nfs/dbraw/zinc/07/41/51/562074151.db2.gz JSDOSRZMMGXYIQ-WTFRGCPCSA-N 0 0 500.676 5.567 1 30 KKEFRN CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000040880728 562082637 /nfs/dbraw/zinc/08/26/37/562082637.db2.gz VZBRCRRODKYBEF-GDLZYMKVSA-N 0 0 517.025 6.788 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 ZINC000042764893 562087578 /nfs/dbraw/zinc/08/75/78/562087578.db2.gz ZNRZREAZOIHOAI-OUKQBFOZSA-N 0 0 518.735 8.452 1 30 KKEFRN CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(C)cc1 ZINC000042803126 562088107 /nfs/dbraw/zinc/08/81/07/562088107.db2.gz AUIRBTRNHPVCKB-VMCVTNGESA-N 0 0 629.768 5.044 1 30 KKEFRN CC(C)=CCC(C[C@@]1(CC=C(C)C)C(=O)C([C@@](O)(C(C)=O)c2ccccc2)C(=O)[C@H]2C(=O)[C@@H](C)[C@@H](C)O[C@H]21)=C(C)C ZINC000103562244 560051565 /nfs/dbraw/zinc/05/15/65/560051565.db2.gz IOHVIMQDDPQYKZ-CPWYSGHSSA-N 0 0 562.747 6.892 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)[C@H](O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C(=O)CCC1(C)C ZINC000095912629 560056981 /nfs/dbraw/zinc/05/69/81/560056981.db2.gz RONAGRFBGGXGHB-RARCPMNASA-N 0 0 566.870 10.756 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(CC[C@@H]2C1(C)C)[C@H]1O[C@]14C ZINC000095911341 560058135 /nfs/dbraw/zinc/05/81/35/560058135.db2.gz OHHIUWHXRBOXGU-LSOVJECJSA-N 0 0 528.818 8.588 1 30 biogenic,in-vitro KKEFRN COc1c(O)ccc(CC[C@@H](O)[C@H]2CC#C[C@H]([C@H](C)Cc3ccccc3)CCCC[C@@H]2O)c1-c1ccc2cc(O)ccc2c1 ZINC000085632044 560067612 /nfs/dbraw/zinc/06/76/12/560067612.db2.gz CLNZPURNRNTUQH-GYAAUGBQSA-N 0 0 592.776 7.660 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631917 560067861 /nfs/dbraw/zinc/06/78/61/560067861.db2.gz AJOHATWLGNOZAI-OATSMFHZSA-N 0 0 582.765 5.880 1 30 biogenic,in-vitro KKEFRN COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](CCCCC3CCC(=O)CC3)C[C@H]1O)C(=O)CC2 ZINC000085631275 560067984 /nfs/dbraw/zinc/06/79/84/560067984.db2.gz FUFUGUBSYIHHQU-XGAXUMQWSA-N 0 0 524.698 5.243 1 30 biogenic,in-vitro KKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)cc(Cc2ccc3ccccc3c2)c1O ZINC000085630792 560068071 /nfs/dbraw/zinc/06/80/71/560068071.db2.gz VJUCSKXDDITNML-CZIZESTLSA-N 0 0 528.733 8.853 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630602 560068208 /nfs/dbraw/zinc/06/82/08/560068208.db2.gz IHCGTWCFDHAJAL-STBIYBPSSA-N 0 0 572.746 6.441 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc2c(c1)[C@H](c1cc(C)cc(C)c1)CCN2 ZINC000085630609 560068211 /nfs/dbraw/zinc/06/82/11/560068211.db2.gz ZVRNCEARDZFAEL-KOOPJGDISA-N 0 0 568.758 7.853 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1cc2cc(O)ccc2c(-c2ccc(O)cc2)c1 ZINC000085630014 560068303 /nfs/dbraw/zinc/06/83/03/560068303.db2.gz OUPGEZDYEZFRMY-YMRLOOFTSA-N 0 0 510.630 7.664 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OCCc2ccc(O)cc2)c1)c1ccc2ccc(O)cc2c1 ZINC000085630010 560068305 /nfs/dbraw/zinc/06/83/05/560068305.db2.gz CSVZSFKOXPXORL-FLGLVYIJSA-N 0 0 524.657 7.610 1 30 biogenic,in-vitro KKEFRN CC(C)CC[C@H]1CC[C@@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)OCc2cnc(N)cc2C#C[C@@H]1C ZINC000085628559 560068612 /nfs/dbraw/zinc/06/86/12/560068612.db2.gz HPRZRPMLHISQCT-RFFGMOBISA-N 0 0 562.795 7.184 1 30 biogenic,in-vitro KKEFRN CC1(C)CC[C@@]2(CO)[C@H](C1)C1=CC(=O)[C@H]3[C@@](C)(CC[C@@H]4[C@](C)(CO)[C@@H](O)CC[C@]34C3CCCCC3)[C@]1(C)C[C@@H]2O ZINC000085546107 560070745 /nfs/dbraw/zinc/07/07/45/560070745.db2.gz POTZEQKMOONIRX-GAWVSYKUSA-N 0 0 556.828 5.824 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@H](CCC(C)C)CC[C@H](CC[NH3+])[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505833 560074702 /nfs/dbraw/zinc/07/47/02/560074702.db2.gz WJTFJGCSUJMKEG-OBBYNEPYSA-N 0 0 515.823 8.031 1 30 biogenic,in-vitro KKEFRN C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000043062254 562645202 /nfs/dbraw/zinc/64/52/02/562645202.db2.gz JPZCUMMRFPNVGE-ODKPDRAASA-N 0 0 508.658 8.652 1 30 KKEFRN COc1cc(/C=N/n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc(OC)c1OC ZINC000043075347 562645672 /nfs/dbraw/zinc/64/56/72/562645672.db2.gz IBHHMKIKDUJKDJ-UVHMKAGCSA-N 0 0 573.241 5.497 1 30 KKEFRN O=C([O-])CC[N@@H+]1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043120932 562646155 /nfs/dbraw/zinc/64/61/55/562646155.db2.gz CXFFELALVSSYDD-UHFFFAOYSA-N 0 0 520.032 6.124 1 30 KKEFRN CC(C)(C)C#C[C@H](CCC(F)(F)F)[N@@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000043194398 562646705 /nfs/dbraw/zinc/64/67/05/562646705.db2.gz IALNJMQIZBSHQV-QWFCFKBJSA-N 0 0 513.469 6.939 1 30 KKEFRN Fc1cccc(-c2nc3cnn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4)cc-3n2)c1F ZINC000043207855 562647154 /nfs/dbraw/zinc/64/71/54/562647154.db2.gz PUOJETWYINMQEL-UHFFFAOYSA-N 0 0 534.410 7.476 1 30 KKEFRN CCCCCCCCCCCOCCOCCOCCCC[C@@H](O)CCCCCCCC1=C[C@H](C)OC1=O ZINC000043274139 562647322 /nfs/dbraw/zinc/64/73/22/562647322.db2.gz YXEUJARBADXDGR-SMCANUKXSA-N 0 0 540.826 7.701 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+]1(C)CCOCC1)OC ZINC000043379714 562648124 /nfs/dbraw/zinc/64/81/24/562648124.db2.gz YRQAXKFJNYGQKB-LJAQVGFWSA-O 0 0 566.781 6.890 1 30 KKEFRN CCCCCCCCOCC(COCCCCCCCC)OC(=O)c1ccc(C(=O)C(C)(C)C)cc1 ZINC000043397124 562648213 /nfs/dbraw/zinc/64/82/13/562648213.db2.gz YILOKMHEBYRCMD-UHFFFAOYSA-N 0 0 504.752 8.195 1 30 KKEFRN CCCCCCCC[C@H](CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1 ZINC000043409528 562648322 /nfs/dbraw/zinc/64/83/22/562648322.db2.gz HQZCYPBTPAMAAJ-DGPALRBDSA-O 0 0 558.761 7.343 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(=O)[C@H]1C[C@@H]1c1ccccc1 ZINC000043422611 562648377 /nfs/dbraw/zinc/64/83/77/562648377.db2.gz DJCCXAQYUYPMRN-NHKHRBQYSA-N 0 0 516.719 7.290 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1 ZINC000043422677 562648411 /nfs/dbraw/zinc/64/84/11/562648411.db2.gz NIIFTVLGKMRIOY-JGVATPNASA-N 0 0 504.752 7.627 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](COC(C)=O)OC(C)=O)cc1 ZINC000043422740 562648432 /nfs/dbraw/zinc/64/84/32/562648432.db2.gz ZYHLGWVIGADDDN-ZEVQBWKWSA-N 0 0 532.718 7.208 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427372 562648512 /nfs/dbraw/zinc/64/85/12/562648512.db2.gz LWMJQNANBRRULO-HHHXNRCGSA-O 0 0 522.728 7.410 1 30 KKEFRN O=C(Nc1ccc(CCc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443108 562648526 /nfs/dbraw/zinc/64/85/26/562648526.db2.gz MXGPPCLQIYELFC-UHFFFAOYSA-N 0 0 585.271 5.298 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)(=O)[C@H]1c1ccccc1 ZINC000043469976 562648648 /nfs/dbraw/zinc/64/86/48/562648648.db2.gz YURSSFDQCRKVFE-LJAQVGFWSA-N 0 0 520.780 6.320 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1N[C@H](c2ccc(N(C)C)cc2)SC1(C)C ZINC000043470092 562648658 /nfs/dbraw/zinc/64/86/58/562648658.db2.gz VTBCKHCSCWRIRR-VEEOACQBSA-N 0 0 531.895 8.613 1 30 KKEFRN CCCCCCCN(CCCCCS(=O)(=O)c1cc(-c2ccccc2)cnn1)C(=O)Nc1ccc(F)cc1F ZINC000043491382 562648717 /nfs/dbraw/zinc/64/87/17/562648717.db2.gz IUQYOPLJGHVLER-UHFFFAOYSA-N 0 0 558.695 6.870 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4Cc4ccc(OC)cc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000043511526 562648760 /nfs/dbraw/zinc/64/87/60/562648760.db2.gz NZSDGHQQGJIFKV-CAEINFEOSA-N 0 0 563.779 5.714 1 30 KKEFRN OC[C@H]1C=C[C@@H](n2cnc3c2nc(/N=C(\c2ccccc2)c2ccc(Br)cc2)nc3NC2CC2)C1 ZINC000043511654 562648773 /nfs/dbraw/zinc/64/87/73/562648773.db2.gz DDDDCOOMQZSZBD-LPIQEZCPSA-N 0 0 529.442 5.442 1 30 KKEFRN CCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCCCCCCCCCCCC ZINC000043524288 562649004 /nfs/dbraw/zinc/64/90/04/562649004.db2.gz IPAKRZQLXQJFKZ-UHFFFAOYSA-N 0 0 511.832 9.658 1 30 KKEFRN CCCCCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NCCC)=CC3=O)n1 ZINC000043552899 562649689 /nfs/dbraw/zinc/64/96/89/562649689.db2.gz WWVLENJQXPXZHV-UHFFFAOYSA-N 0 0 538.648 6.558 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(CC(F)(F)F)c2)c1)C(F)(F)F ZINC000043574790 562649924 /nfs/dbraw/zinc/64/99/24/562649924.db2.gz XLXLYXBNMRWASJ-QFIPXVFZSA-N 0 0 585.438 7.750 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[P@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043587449 562650035 /nfs/dbraw/zinc/65/00/35/562650035.db2.gz JTLALKXNJHSLDW-IYLMVCPTSA-N 0 0 514.648 6.065 1 30 KKEFRN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nc(Cc5ccccc5)no4)ccc32)cc1 ZINC000043587455 562650078 /nfs/dbraw/zinc/65/00/78/562650078.db2.gz ADVROEYZEUNTSC-UHFFFAOYSA-N 0 0 535.688 7.833 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598286 562650103 /nfs/dbraw/zinc/65/01/03/562650103.db2.gz WPZGRWNWKFWZBK-BKDIPMTESA-O 0 0 506.685 6.605 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000043628127 562650369 /nfs/dbraw/zinc/65/03/69/562650369.db2.gz RPCRXZBJVNWULI-BORDDXQASA-N 0 0 640.855 5.208 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834217 562650948 /nfs/dbraw/zinc/65/09/48/562650948.db2.gz AQVQDSLQVFJVBW-SANMLTNESA-O 0 0 537.743 6.219 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1OC ZINC000043693018 562650768 /nfs/dbraw/zinc/65/07/68/562650768.db2.gz PVDUMMLIGCVGHS-UHFFFAOYSA-O 0 0 562.689 7.950 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H]2CO[C@@H](c3ccccc3)O2)cc1 ZINC000043705733 562650805 /nfs/dbraw/zinc/65/08/05/562650805.db2.gz BODLQMOZBKWMRI-CQTOTRCISA-N 0 0 523.758 8.851 1 30 KKEFRN CCCCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+]2(C)CCCCC2)CC1 ZINC000043920078 562651228 /nfs/dbraw/zinc/65/12/28/562651228.db2.gz HAWUUUKWPIVQAN-UHFFFAOYSA-O 0 0 544.778 8.337 1 30 KKEFRN O=C(Nc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043967601 562651320 /nfs/dbraw/zinc/65/13/20/562651320.db2.gz MZTFEWGCRRDJJG-UHFFFAOYSA-N 0 0 507.168 6.138 1 30 KKEFRN CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O[C@]1(C)Oc2ccccc2C(=O)O1 ZINC000043967550 562651332 /nfs/dbraw/zinc/65/13/32/562651332.db2.gz WPUYKOAMYMVLFX-JGCGQSQUSA-N 0 0 562.744 7.663 1 30 KKEFRN O=C(Nc1ccccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044005285 562651440 /nfs/dbraw/zinc/65/14/40/562651440.db2.gz JNKWOIIKZMNNSZ-UHFFFAOYSA-N 0 0 505.177 5.705 1 30 KKEFRN CCCCCCCCCCCCCCNc1nc(=O)c2nc(Br)n(Cc3ccc(OC)cc3)c2c(=O)[nH]1 ZINC000044005825 562651459 /nfs/dbraw/zinc/65/14/59/562651459.db2.gz BZQMNEWTDBOILU-UHFFFAOYSA-N 0 0 574.564 6.412 1 30 KKEFRN CCCCCCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000044018208 562651494 /nfs/dbraw/zinc/65/14/94/562651494.db2.gz ICYRWCYRSMHXGS-KLKKBBNASA-N 0 0 530.658 5.731 1 30 KKEFRN C=C(CO)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C(=O)OC)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044031692 562651561 /nfs/dbraw/zinc/65/15/61/562651561.db2.gz RWNLBCPLOOTHSK-HJCLNXORSA-N 0 0 540.741 5.678 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC[C@@H]3C(N=Nc3nc4nc5ccccc5nc4s3)C[C@@]21C ZINC000044031958 562651671 /nfs/dbraw/zinc/65/16/71/562651671.db2.gz FQNOKNZIJUSHIN-PIYKDODHSA-N 0 0 599.933 10.519 1 30 KKEFRN CCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000044086559 562652225 /nfs/dbraw/zinc/65/22/25/562652225.db2.gz LBAVWEQYTULVAB-YTMVLYRLSA-N 0 0 503.797 7.336 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[N+](CC)(CC)CC)c2)c1OC ZINC000044118529 562652362 /nfs/dbraw/zinc/65/23/62/562652362.db2.gz IFBZGDIZOGIISA-UHFFFAOYSA-O 0 0 606.805 9.710 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/[C@@H](OC)C(C)(C)O)[C@@]3(C)CC[C@H]21 ZINC000044281193 562653034 /nfs/dbraw/zinc/65/30/34/562653034.db2.gz JKYUKDUGIIRUKJ-ADVCWDGBSA-N 0 0 570.767 6.064 1 30 KKEFRN COc1ccc(/N=N/C(=N\c2nc(-c3c4ccccc4[nH]c3-c3ccc(Cl)cc3)cs2)c2c[nH]c3ccccc32)cc1 ZINC000044305172 562653403 /nfs/dbraw/zinc/65/34/03/562653403.db2.gz BFEZOEXRGGSJHF-SRGJSOCWSA-N 0 0 587.108 9.964 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)CCCCC)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000044305480 562653488 /nfs/dbraw/zinc/65/34/88/562653488.db2.gz QOYGVXCEJGCWHD-YJTDKVARSA-N 0 0 562.703 5.368 1 30 KKEFRN Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)c2ccccc2n1 ZINC000044306356 562653723 /nfs/dbraw/zinc/65/37/23/562653723.db2.gz AAVVXYJNWGIBPT-UHFFFAOYSA-N 0 0 614.551 5.743 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)c1ccc(C(=O)C(C)(C)C)cc1 ZINC000044308033 562654177 /nfs/dbraw/zinc/65/41/77/562654177.db2.gz PNHDJOMSEHCGAG-HHHXNRCGSA-N 0 0 518.735 7.458 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(=S)NC3CCCC3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000044307809 562654076 /nfs/dbraw/zinc/65/40/76/562654076.db2.gz JYSTVWKGEJGFEP-OSILXZNOSA-N 0 0 583.927 8.332 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 ZINC000044323071 562654257 /nfs/dbraw/zinc/65/42/57/562654257.db2.gz CNDSOZQUKODBPP-LXANVCGNSA-N 0 0 572.739 8.064 1 30 KKEFRN CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](OCc1ccccc1)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000044351367 562654637 /nfs/dbraw/zinc/65/46/37/562654637.db2.gz DHGFPKROIIVIET-IJUOBTQQSA-N 0 0 530.661 6.214 1 30 KKEFRN C/C=C(/C)C(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCCCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000044359310 562655467 /nfs/dbraw/zinc/65/54/67/562655467.db2.gz YDVRXNFFGISMAW-HPBOIVEASA-N 0 0 584.794 6.168 1 30 KKEFRN C/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000044360915 562655675 /nfs/dbraw/zinc/65/56/75/562655675.db2.gz AYKNRGLAWHQKLC-WWDXITSNSA-N 0 0 565.335 7.262 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C ZINC000044361635 562655778 /nfs/dbraw/zinc/65/57/78/562655778.db2.gz SVSGAQXPAAFAGR-ZLSHDMTISA-N 0 0 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562695660 /nfs/dbraw/zinc/69/56/60/562695660.db2.gz UFRPIBSGHMPWTO-WPAKLAEWSA-N 0 0 708.845 5.684 1 30 KKEFRN N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000052956040 562695932 /nfs/dbraw/zinc/69/59/32/562695932.db2.gz IBSWHBMHIQQOFP-UHFFFAOYSA-N 0 0 576.642 5.054 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccc(Cl)cc1 ZINC000053045221 562696152 /nfs/dbraw/zinc/69/61/52/562696152.db2.gz AEDBQLIKQOBMCK-UHFFFAOYSA-N 0 0 532.431 5.751 1 30 KKEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br ZINC000053243031 562696798 /nfs/dbraw/zinc/69/67/98/562696798.db2.gz XDNJNMGRILDNGX-UHFFFAOYSA-N 0 0 569.891 5.349 1 30 KKEFRN Cc1cc(Br)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccccc32)c(Br)c1 ZINC000053293999 562697198 /nfs/dbraw/zinc/69/71/98/562697198.db2.gz AXZMTSWWVYGCMJ-UHFFFAOYSA-N 0 0 510.189 6.871 1 30 KKEFRN CC[NH+](CC)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053295414 562697337 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CC(C)(C)CC[C@@]1(NCc2ccc(-c3ccccc3)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000058553954 562699249 /nfs/dbraw/zinc/69/92/49/562699249.db2.gz SMRSETDCEFPKHF-DIPNUNPCSA-N 0 0 698.867 6.601 1 30 KKEFRN CCCCCCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@@](=O)([O-])OCC[N+](C)(C)C)(C3)C2 ZINC000058576242 562699669 /nfs/dbraw/zinc/69/96/69/562699669.db2.gz TWIRSHIUUXCYMS-IQSWHWFKSA-O 0 0 530.751 7.350 1 30 KKEFRN CCCCCCCCO[C@H]1O[C@@H]2COC(=O)CC/C=C/CCC(=O)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000058582164 562699898 /nfs/dbraw/zinc/69/98/98/562699898.db2.gz WVKDNFAROTUEIR-RZNOYIFPSA-N 0 0 608.772 6.844 1 30 KKEFRN C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@]3(C=CC(C)(C)OC3=C(C(=O)c3cccc(O)c3)C1=O)C2=O ZINC000059205167 562701860 /nfs/dbraw/zinc/70/18/60/562701860.db2.gz QHEPVTQOFRHZAJ-SMDXAGPFSA-N 0 0 584.797 8.660 1 30 KKEFRN CCC#C[C@@H](OC(=O)[C@@H]1[C@H](C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1 ZINC000059262946 562701931 /nfs/dbraw/zinc/70/19/31/562701931.db2.gz WUBZBPGQRFZLSM-XJUOHMSHSA-N 0 0 532.272 7.380 1 30 KKEFRN Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1 ZINC000060094884 562702533 /nfs/dbraw/zinc/70/25/33/562702533.db2.gz LYLYQFXYNBVUNJ-JOCHJYFZSA-N 0 0 545.911 7.967 1 30 KKEFRN CCCOC1=C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O ZINC000060126103 562702536 /nfs/dbraw/zinc/70/25/36/562702536.db2.gz FIANOBZZARWRLM-KCNRJISKSA-N 0 0 598.777 5.059 1 30 KKEFRN C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccc(Nc3ccc(/C(N)=N/O)cc3)cc2)O1 ZINC000064361560 562704827 /nfs/dbraw/zinc/70/48/27/562704827.db2.gz RBJXAJZPNPXNKT-YTTGMZPUSA-N 0 0 597.697 5.183 1 30 KKEFRN C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C=C/c3ccc(/C(N)=N/O)cc3)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 ZINC000064379465 562704924 /nfs/dbraw/zinc/70/49/24/562704924.db2.gz FGCONEKIELJBFC-XELAAWKGSA-N 0 0 608.720 5.610 1 30 KKEFRN C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccc(Nc3ccccc3/C(N)=N/O)cc2)O1 ZINC000064380892 562704926 /nfs/dbraw/zinc/70/49/26/562704926.db2.gz SXCXMCJSDIKSKJ-YTTGMZPUSA-N 0 0 597.697 5.183 1 30 KKEFRN O=C(/C(=C\c1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000064516312 562706508 /nfs/dbraw/zinc/70/65/08/562706508.db2.gz WYAFXYYRDBLUOX-UDWIEESQSA-N 0 0 512.683 8.567 1 30 KKEFRN COc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064521428 562706590 /nfs/dbraw/zinc/70/65/90/562706590.db2.gz GPXORCNCSHYKKO-KGENOOAVSA-N 0 0 504.243 7.236 1 30 KKEFRN CCOc1ccc(/C=C(/SCc2ccc(Cl)c(Cl)c2)C(=O)c2ccc(Cl)cc2)cc1OC ZINC000064527626 562707121 /nfs/dbraw/zinc/70/71/21/562707121.db2.gz HEBLJAUFFODWBP-ZVHZXABRSA-N 0 0 507.866 8.211 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOCCO[P@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)nc3N)CO1 ZINC000064528378 562707317 /nfs/dbraw/zinc/70/73/17/562707317.db2.gz RUOVJFVKCPQOBR-FJGTVTJGSA-N 0 0 596.754 6.851 1 30 KKEFRN CSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(C)cc2)cc1 ZINC000064564595 562708572 /nfs/dbraw/zinc/70/85/72/562708572.db2.gz DTAWIMQMZWUXSB-HZHRSRAPSA-N 0 0 501.467 6.318 1 30 KKEFRN COc1cc(OC)c(/C=C(/C(=O)c2ccc(Cl)cc2)[S@](=O)Cc2ccccc2Cl)c(OC)c1 ZINC000064564534 562708598 /nfs/dbraw/zinc/70/85/98/562708598.db2.gz NDFUGAVHLWYUOH-KGMVGSJASA-N 0 0 505.419 6.192 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000066066101 562709313 /nfs/dbraw/zinc/70/93/13/562709313.db2.gz IDYZMDYCDHRYEO-SNFDXTDBSA-N 0 0 603.100 6.691 1 30 KKEFRN COc1cc(C(=O)/C=C/c2ccccc2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c1O ZINC000066066556 562709400 /nfs/dbraw/zinc/70/94/00/562709400.db2.gz GJCGUSDHKGQGHO-KLCVKJMQSA-N 0 0 558.678 6.515 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076759 562710169 /nfs/dbraw/zinc/71/01/69/562710169.db2.gz DMEGNLHGQOTMBB-SNFDXTDBSA-N 0 0 586.645 6.177 1 30 KKEFRN COc1cc(/C=C/C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000066077290 562710259 /nfs/dbraw/zinc/71/02/59/562710259.db2.gz GSBDUTHOKTVXIB-YOYBCKCWSA-N 0 0 516.546 5.081 1 30 KKEFRN C[C@@H](OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078943 562710507 /nfs/dbraw/zinc/71/05/07/562710507.db2.gz NGYJMTHZTWZBBY-FGMKOQGPSA-N 0 0 543.620 6.467 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1 ZINC000066080544 562710747 /nfs/dbraw/zinc/71/07/47/562710747.db2.gz UWGFVFJXJVGVSC-MBKQNBAOSA-N 0 0 619.703 6.586 1 30 KKEFRN CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)[C@@](Cc2ccccc2)(C[C@]2(Cc3ccccc3)C(=O)C3=CO[C@@H](C)[C@H](C)C3=C(C)C2=O)C1=O ZINC000066099582 562711112 /nfs/dbraw/zinc/71/11/12/562711112.db2.gz ZABFMNJNXWCHSA-KSGLQAFKSA-N 0 0 604.743 6.649 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6)cn5)CC4)cc3)oc21 ZINC000066103766 562711619 /nfs/dbraw/zinc/71/16/19/562711619.db2.gz MZNTVTSBOKBKLG-UHFFFAOYSA-N 0 0 555.682 7.198 1 30 KKEFRN Cc1ccc(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)cc1 ZINC000066104420 562711688 /nfs/dbraw/zinc/71/16/88/562711688.db2.gz JULCZXWWHUKDAS-UHFFFAOYSA-N 0 0 569.709 7.507 1 30 KKEFRN C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1 ZINC000066113497 562712200 /nfs/dbraw/zinc/71/22/00/562712200.db2.gz NRZBFZGNFDDGKZ-PHDGFQFKSA-N 0 0 600.731 5.565 3 30 KKEFRN Cc1ccc(S(=O)(=O)n2c3ccccc3c(C#CCO[C@@H]3CC[C@@H](O)[C@H](C)O3)c2-c2ccccc2)cc1 ZINC000066123009 562712393 /nfs/dbraw/zinc/71/23/93/562712393.db2.gz XHVJGLDRUGBMPJ-GJDOKZOISA-N 0 0 515.631 5.108 1 30 KKEFRN C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1 ZINC000066124285 562712672 /nfs/dbraw/zinc/71/26/72/562712672.db2.gz CXTSOEQWOFLQSC-HSRBSRBISA-N 0 0 614.758 5.435 3 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@@H](c3ccccc3)N(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000066124435 562712691 /nfs/dbraw/zinc/71/26/91/562712691.db2.gz CSRCFUQWRZLMBX-LJAQVGFWSA-N 0 0 544.486 6.199 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124438 562712715 /nfs/dbraw/zinc/71/27/15/562712715.db2.gz IPJKXLIQGCWSNB-PGUFJCEWSA-N 0 0 551.694 6.559 1 30 KKEFRN O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000066251223 562714416 /nfs/dbraw/zinc/71/44/16/562714416.db2.gz ZMYUKKKHJVNBAM-UHFFFAOYSA-N 0 0 504.905 6.124 1 30 KKEFRN CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)c1ccc(C#N)cc1)[C@@H](OC(=O)c1ccc(C#N)cc1)C(C)(C)O3 ZINC000066259784 562715322 /nfs/dbraw/zinc/71/53/22/562715322.db2.gz PEUUHDHBSJBQPL-FQLXRVMXSA-N 0 0 548.551 5.393 1 30 KKEFRN CCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1 ZINC000066263028 562715552 /nfs/dbraw/zinc/71/55/52/562715552.db2.gz ITJQDXRGCBBBML-UHFFFAOYSA-N 0 0 504.587 5.420 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000068045430 562715693 /nfs/dbraw/zinc/71/56/93/562715693.db2.gz VWIYJWPMVCKHKA-QPPBQGQZSA-N 0 0 682.588 7.394 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000068045429 562715710 /nfs/dbraw/zinc/71/57/10/562715710.db2.gz XWYQUDYLRWEZAC-OFNKIYASSA-N 0 0 668.561 7.003 1 30 KKEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1 ZINC000068106907 562715799 /nfs/dbraw/zinc/71/57/99/562715799.db2.gz AATUFOXFWPLFGG-OVVQPSECSA-N 0 0 628.520 5.404 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000071281463 562716670 /nfs/dbraw/zinc/71/66/70/562716670.db2.gz LEMQNGDDTRJLQI-MKCFTUBBSA-N 0 0 534.737 9.478 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000071294718 562716993 /nfs/dbraw/zinc/71/69/93/562716993.db2.gz NACXBOKTVBUMAR-IFDXBLLESA-N 0 0 585.870 5.853 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1 ZINC000071296041 562717417 /nfs/dbraw/zinc/71/74/17/562717417.db2.gz GHNAMLOEGLSFMB-ZGLCPUQGSA-N 0 0 528.771 5.094 1 30 KKEFRN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(OC(C)C)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000071317267 562718152 /nfs/dbraw/zinc/71/81/52/562718152.db2.gz UJHPIUYZUZLZDP-KCNRJISKSA-N 0 0 598.777 5.057 1 30 KKEFRN C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)OC)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC ZINC000071318455 562718511 /nfs/dbraw/zinc/71/85/11/562718511.db2.gz DGQSNBSTORZCOQ-QSZXRLQHSA-N 0 0 528.774 7.197 1 30 KKEFRN CCCCCCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1 ZINC000071331025 562719209 /nfs/dbraw/zinc/71/92/09/562719209.db2.gz FDRCDAFGYIRZCM-NKLQRROOSA-N 0 0 500.635 7.738 1 30 KKEFRN CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)CCCCCCCCCCC ZINC000071334361 562719581 /nfs/dbraw/zinc/71/95/81/562719581.db2.gz 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/nfs/dbraw/zinc/74/26/81/562742681.db2.gz XAFGTYMJYPOWCY-UHFFFAOYSA-N 0 0 692.886 8.906 1 30 KKEFRN CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccccc3)c(C(C)=O)c(-c3ccc(Cl)cc3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082195303 562742705 /nfs/dbraw/zinc/74/27/05/562742705.db2.gz VYOCBGNYQDEVBJ-LTHRTFPFSA-N 0 0 695.146 5.535 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccn([C@@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)n1 ZINC000084554898 562743339 /nfs/dbraw/zinc/74/33/39/562743339.db2.gz BZTJHVJBIGIAIC-HMWSTLFVSA-N 0 0 723.999 9.802 1 30 KKEFRN CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#CCl)c1cccc(Oc2ccccc2)c1 ZINC000084587452 562743533 /nfs/dbraw/zinc/74/35/33/562743533.db2.gz MWTLKTMIQKTAJZ-ZVDOUQERSA-N 0 0 538.663 7.166 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000084587664 562743563 /nfs/dbraw/zinc/74/35/63/562743563.db2.gz KBDHCIYVURUEFC-UHFFFAOYSA-N 0 0 574.721 7.296 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000084596223 562743638 /nfs/dbraw/zinc/74/36/38/562743638.db2.gz KEUBHQUHTAHGOU-UHFFFAOYSA-N 0 0 636.705 7.795 1 30 KKEFRN CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)nc21 ZINC000084596662 562743775 /nfs/dbraw/zinc/74/37/75/562743775.db2.gz NYIHEGAQCNNENV-SFTDATJTSA-N 0 0 611.505 7.762 1 30 KKEFRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ccc(Cl)c(Cl)c1 ZINC000084596755 562743838 /nfs/dbraw/zinc/74/38/38/562743838.db2.gz OVUYGYQTQANYIA-FSQLNXNWSA-N 0 0 523.522 5.888 1 30 KKEFRN O=C(CCCCCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000084603550 562744167 /nfs/dbraw/zinc/74/41/67/562744167.db2.gz IHXSJMXDFAGPHW-NPEPMTDCSA-N 0 0 688.868 8.484 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N\OCc1ccc(Cl)cc1Cl ZINC000084633172 562745665 /nfs/dbraw/zinc/74/56/65/562745665.db2.gz MRTQKGWRZQFITQ-BMWVXGTQSA-N 0 0 609.138 7.934 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CC[C@H](O)C(C)(C)C)C=C6)C2=O ZINC000084633433 562745733 /nfs/dbraw/zinc/74/57/33/562745733.db2.gz YTIQONQLSSBXHE-MOWCMFFRSA-N 0 0 688.858 7.072 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O ZINC000084633611 562745759 /nfs/dbraw/zinc/74/57/59/562745759.db2.gz LHXPRHLTWHEVTB-NUZRTGFDSA-N 0 0 521.522 5.058 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1 ZINC000084634039 562745813 /nfs/dbraw/zinc/74/58/13/562745813.db2.gz VAWTXARDQRXEAU-UHFFFAOYSA-N 0 0 619.718 7.204 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1cccc([N+](=O)[O-])c1)C2=O ZINC000084634107 562745835 /nfs/dbraw/zinc/74/58/35/562745835.db2.gz JJKBEYATFPUMEL-NUZRTGFDSA-N 0 0 521.522 5.058 1 30 KKEFRN O=C(/C=C/c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000084634182 562745857 /nfs/dbraw/zinc/74/58/57/562745857.db2.gz DJQMURAJZHDWGM-RMKNXTFCSA-N 0 0 527.238 7.517 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cccc(Cl)c2Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000084634877 562746011 /nfs/dbraw/zinc/74/60/11/562746011.db2.gz GKNKXKHDBZGFOT-JXMROGBWSA-N 0 0 522.819 6.872 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C/C=C/[C@](O)(C(C)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084635158 562746106 /nfs/dbraw/zinc/74/61/06/562746106.db2.gz ALXSXXXETIDKKV-CNHLKRBHSA-N 0 0 606.732 8.557 1 30 KKEFRN 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)OC ZINC000084635453 562746192 /nfs/dbraw/zinc/74/61/92/562746192.db2.gz NJVXRQJPWCAMRO-WBVHZDCISA-N 0 0 611.469 6.165 1 30 KKEFRN COc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1OC ZINC000084652693 562746648 /nfs/dbraw/zinc/74/66/48/562746648.db2.gz NXOKCJYIARHXPQ-YXLFCKQPSA-N 0 0 544.600 5.687 1 30 KKEFRN COc1cccc(/C=C/C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)/C=C/c2cccc(OC)c2OC)c1OC ZINC000084654332 562747239 /nfs/dbraw/zinc/74/72/39/562747239.db2.gz HLJYIQBDZUAGDF-YXLFCKQPSA-N 0 0 574.626 5.695 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1 ZINC000084668886 562747799 /nfs/dbraw/zinc/74/77/99/562747799.db2.gz IUCFDVWQWRXEJN-WEVVVXLNSA-N 0 0 602.587 6.263 1 30 KKEFRN CC(C)(C)C(=O)[C@H](C#N)Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br ZINC000084670206 562748251 /nfs/dbraw/zinc/74/82/51/562748251.db2.gz HOFCVVOVGMDGJE-INIZCTEOSA-N 0 0 624.949 7.415 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)N(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084670285 562748252 /nfs/dbraw/zinc/74/82/52/562748252.db2.gz CIYWEGKRVYOEGA-QPPBQGQZSA-N 0 0 709.614 7.099 1 30 KKEFRN 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(C)n2)C[C@H]1C(C)C ZINC000084671065 562748446 /nfs/dbraw/zinc/74/84/46/562748446.db2.gz UXWPNVNEOMLURA-GOTSBHOMSA-N 0 0 652.562 7.794 1 30 KKEFRN CC(C)Cc1ccc([C@@H](C)c2nn(CN3CCN(c4ccccc4)CC3)c(=S)n2N=Cc2c([O-])[o+]nn2-c2ccccc2)cc1 ZINC000084671418 562748561 /nfs/dbraw/zinc/74/85/61/562748561.db2.gz PDTYWUBVPUFPCU-AREMUKBSSA-O 0 0 623.807 5.397 1 30 KKEFRN CC(C)Cc1ccc([C@H](C)c2nn(CN3CCN(c4ccccc4)CC3)c(=S)n2N=Cc2c([O-])[o+]nn2-c2ccccc2)cc1 ZINC000084671419 562748596 /nfs/dbraw/zinc/74/85/96/562748596.db2.gz PDTYWUBVPUFPCU-SANMLTNESA-O 0 0 623.807 5.397 1 30 KKEFRN CCCCCCCCCCC(=O)N(CCc1ccsc1)C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000084687615 562748930 /nfs/dbraw/zinc/74/89/30/562748930.db2.gz NIVJLBRTPKBHIY-FJQKOURKSA-N 0 0 576.872 8.607 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccc(Br)cc32)[C@@H](c2ccc(Cl)cc2Cl)c2c(ccc3ccccc32)O1 ZINC000084688224 562749150 /nfs/dbraw/zinc/74/91/50/562749150.db2.gz NVMFGYVLUWSSRS-VWLOTQADSA-N 0 0 564.266 7.968 1 30 KKEFRN CS(=O)(=O)c1ccc(C#C[C@@](O)(c2ccc(N(CCC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084690267 562749549 /nfs/dbraw/zinc/74/95/49/562749549.db2.gz ABXFBIHMTMSADH-XMMPIXPASA-N 0 0 605.578 5.039 1 30 KKEFRN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)N1CCCC1)C(/C=C/C(=O)c1ccc(-c3ccccc3)cc1)=C2 ZINC000084725507 562751249 /nfs/dbraw/zinc/75/12/49/562751249.db2.gz LVEKJPVMMHXGER-WZDFXKNPSA-N 0 0 659.779 7.603 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](CSCCO)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084727074 562751371 /nfs/dbraw/zinc/75/13/71/562751371.db2.gz QEPFEMBYTHGYPI-NEJXSXJDSA-N 0 0 558.869 7.338 1 30 KKEFRN CC1(C)Cc2c(c(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)ccc2OCc2ccccc2)O1 ZINC000084728638 562751464 /nfs/dbraw/zinc/75/14/64/562751464.db2.gz UTRJUBWAEGCULS-CZIZESTLSA-N 0 0 526.636 7.728 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCCO[P@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)[nH]c3=O)CO1 ZINC000084728031 562751466 /nfs/dbraw/zinc/75/14/66/562751466.db2.gz TULLGUHTNMCCBL-XABYUGFISA-N 0 0 583.711 6.172 1 30 KKEFRN O=C1C(Cl)=C(Sc2cccc3ccccc32)C(=O)C(Sc2cccc3ccccc32)=C1Sc1cccc2ccccc21 ZINC000084733458 562751885 /nfs/dbraw/zinc/75/18/85/562751885.db2.gz YUMDOXWCDMSIPZ-UHFFFAOYSA-N 0 0 617.216 10.637 1 30 KKEFRN CCCCCCCC(=O)O[C@@H]1[C@@H](CNC(=O)NC)O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2)[C@@H]1OC(=O)CCCCCCC ZINC000084738711 562751941 /nfs/dbraw/zinc/75/19/41/562751941.db2.gz UTEBDPQRCCFAIQ-QCVVPRSOSA-N 0 0 694.834 5.841 1 30 KKEFRN Cc1nc(C)c(COC(=O)CCN(C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=NC(=O)OCc4ccccc4)cc2)n3C)c2ccccn2)nc1C ZINC000084739390 562751974 /nfs/dbraw/zinc/75/19/74/562751974.db2.gz GZZJPJNQCLVZBW-UHFFFAOYSA-N 0 0 739.837 6.118 1 30 KKEFRN CCCCCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000084741314 562752151 /nfs/dbraw/zinc/75/21/51/562752151.db2.gz ZBZPNMLCCCAGAB-JOMNFKBKSA-N 0 0 538.754 6.475 1 30 KKEFRN CC(C)(O)c1cc2nc(N=NCc3cn(Cc4ccc(C#N)cc4)c4ccccc34)nc(N3CCOCC3)c2s1 ZINC000084742432 562752259 /nfs/dbraw/zinc/75/22/59/562752259.db2.gz PEJMIJKGDLWZCF-VTNSRFBWSA-N 0 0 551.676 5.076 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC[C@H](O)CO)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 ZINC000084757775 562752495 /nfs/dbraw/zinc/75/24/95/562752495.db2.gz DOHKSOLASRDAEH-XBUKFBSUSA-N 0 0 572.827 6.472 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCC ZINC000084858030 562753051 /nfs/dbraw/zinc/75/30/51/562753051.db2.gz PMLZZCIAZPGUKC-AYRLRADZSA-N 0 0 571.840 5.294 1 30 KKEFRN CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000095537339 562754341 /nfs/dbraw/zinc/75/43/41/562754341.db2.gz OLBBOELLFMGABP-PXPDPYKBSA-N 0 0 821.776 8.948 1 30 KKEFRN Cc1nc2sc3c(c2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)CCCC3 ZINC000095539257 562754942 /nfs/dbraw/zinc/75/49/42/562754942.db2.gz PQYMZSJXOUEUDD-UHFFFAOYSA-N 0 0 747.475 7.685 1 30 KKEFRN N#CCCCCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000095539496 562755096 /nfs/dbraw/zinc/75/50/96/562755096.db2.gz KLNFBKOIHZCZRB-PZSMLTKBSA-N 0 0 744.684 5.690 1 30 KKEFRN CC(=O)O[C@@]1([C@@H]2C(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C=Cc4ccc(Oc5ccccc5)cc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000095543487 562757280 /nfs/dbraw/zinc/75/72/80/562757280.db2.gz MGVCHDDEPJORBK-HVKQODLRSA-N 0 0 766.840 6.221 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[S@](=O)c1ccc(C)cc1 ZINC000095543786 562757464 /nfs/dbraw/zinc/75/74/64/562757464.db2.gz YJZVADGUMYQCTH-SSGHCTMMSA-N 0 0 824.013 7.247 1 30 KKEFRN COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544851 562757968 /nfs/dbraw/zinc/75/79/68/562757968.db2.gz YTDTWJFCCHKDOW-HKBQPEDESA-N 0 0 761.967 7.050 1 30 KKEFRN COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095545312 562758018 /nfs/dbraw/zinc/75/80/18/562758018.db2.gz DQHWJPZEYONOKC-WJOKGBTCSA-N 0 0 766.386 7.694 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545331 562758040 /nfs/dbraw/zinc/75/80/40/562758040.db2.gz UHIJFHPHVXEEAI-LJAQVGFWSA-N 0 0 770.900 7.154 1 30 KKEFRN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)OC)cc1 ZINC000095548655 562759344 /nfs/dbraw/zinc/75/93/44/562759344.db2.gz WMYKYNOZLFIJJE-MXVPUGLGSA-N 0 0 782.983 5.841 1 30 KKEFRN Brc1c(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br ZINC000095550537 562760255 /nfs/dbraw/zinc/76/02/55/562760255.db2.gz KMNSGCVTMFGTFC-UHFFFAOYSA-N 0 0 796.646 12.764 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C#N)ccc43)[nH]c2c(OC)c1OC ZINC000095553679 562760997 /nfs/dbraw/zinc/76/09/97/562760997.db2.gz OOANXVBEWXHWBW-QFIPXVFZSA-N 0 0 656.673 5.417 1 30 KKEFRN CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000095557233 562762030 /nfs/dbraw/zinc/76/20/30/562762030.db2.gz HGCSBLLHUYZWLK-SSEXGKCCSA-N 0 0 670.836 5.791 1 30 in-vitro KKEFRN CCCC[P+](CCCC)(CCCC)CCCCCCCCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000095557910 562762266 /nfs/dbraw/zinc/76/22/66/562762266.db2.gz ANMKNGIEGGHDQM-UHFFFAOYSA-O 0 0 515.739 9.807 1 30 KKEFRN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095558088 562762378 /nfs/dbraw/zinc/76/23/78/562762378.db2.gz BNMHWGJBZGPFLG-SSDOTTSWSA-N 0 0 721.342 5.587 1 30 KKEFRN C[C@H](C(=O)[O-])c1ccc([C@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095558703 562762487 /nfs/dbraw/zinc/76/24/87/562762487.db2.gz DAXUHCFVRMWEHX-QLXKLKPCSA-N 0 0 553.518 8.063 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4cccc(C#N)c4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000095559309 562762697 /nfs/dbraw/zinc/76/26/97/562762697.db2.gz CBZKOPMNZNJYFA-UHFFFAOYSA-N 0 0 718.826 8.246 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1 ZINC000095561387 562763394 /nfs/dbraw/zinc/76/33/94/562763394.db2.gz POYNDWHDGWOWNP-UHFFFAOYSA-N 0 0 693.816 8.375 1 30 KKEFRN COc1cc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095563006 562763825 /nfs/dbraw/zinc/76/38/25/562763825.db2.gz VXVCIYQSYUCROE-SZPZYZBQSA-N 0 0 555.425 5.599 1 30 KKEFRN COc1cc([C@H]2CC(=NOC(=O)c3ccc(Br)cc3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095563007 562763837 /nfs/dbraw/zinc/76/38/37/562763837.db2.gz VXVCIYQSYUCROE-FGZHOGPDSA-N 0 0 555.425 5.599 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4cccc(C#N)c4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3cccc(C#N)c3)n2)c(C)c1 ZINC000095563110 562763870 /nfs/dbraw/zinc/76/38/70/562763870.db2.gz OODXEKLLVOSDCE-UHFFFAOYSA-N 0 0 718.826 8.246 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2ccc(Cl)cc2)ccc1O ZINC000095563747 562764060 /nfs/dbraw/zinc/76/40/60/562764060.db2.gz KAXMLGIEUUZAMD-WXQQUWODSA-N 0 0 623.130 8.041 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(OC)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095564145 562764170 /nfs/dbraw/zinc/76/41/70/562764170.db2.gz CMQHTRDDTJHQDH-VHBISKIFSA-N 0 0 761.071 8.547 1 30 KKEFRN CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@](C)(COc1ccc(C#N)cc1)CN2C ZINC000095564473 562764334 /nfs/dbraw/zinc/76/43/34/562764334.db2.gz HGHVDQJZNGKOHI-LJAQVGFWSA-N 0 0 521.564 5.072 1 30 KKEFRN O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1OC(F)(F)F)N1CCN(c2cccc(C(F)(F)F)n2)CC1 ZINC000095566402 562764981 /nfs/dbraw/zinc/76/49/81/562764981.db2.gz FFVBHGAZJKRCCN-JOCHJYFZSA-N 0 0 542.455 5.640 3 30 KKEFRN CC(C)(O)C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3[C@@H]2c2c[nH]c3ccccc32)cc1 ZINC000095566637 562765142 /nfs/dbraw/zinc/76/51/42/562765142.db2.gz BDSNMNOXCDAGHX-WJOKGBTCSA-N 0 0 504.630 7.599 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095569194 562767251 /nfs/dbraw/zinc/76/72/51/562767251.db2.gz AEXPIEVYJSRRAQ-ZUKKLESISA-N 0 0 524.746 6.342 3 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2cccc(Br)c2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095572855 562769512 /nfs/dbraw/zinc/76/95/12/562769512.db2.gz FNKZHZBNIPGIHZ-HHHXNRCGSA-N 0 0 620.345 6.631 1 30 KKEFRN 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(=N/OC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@@]34C)[C@@H]2C1 ZINC000095573077 562769587 /nfs/dbraw/zinc/76/95/87/562769587.db2.gz VLBXFAUXLYIJMS-RDQMQSICSA-N 0 0 668.916 7.953 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095573976 562769824 /nfs/dbraw/zinc/76/98/24/562769824.db2.gz ZZOKRSQSLSCEAE-XRSDMRJBSA-N 0 0 690.844 8.673 1 30 KKEFRN O=C(NC1CC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095575447 562770330 /nfs/dbraw/zinc/77/03/30/562770330.db2.gz JKPLEZZMLLSVDS-VWLOTQADSA-N 0 0 575.912 6.694 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095576327 562770603 /nfs/dbraw/zinc/77/06/03/562770603.db2.gz CAENJIOSAUJRPJ-KYIMJNNYSA-N 0 0 540.873 9.128 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccccc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095576844 562770752 /nfs/dbraw/zinc/77/07/52/562770752.db2.gz VFTWARKXUXUFHZ-HHHXNRCGSA-N 0 0 541.449 5.868 1 30 KKEFRN O=C(NCCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095577223 562770883 /nfs/dbraw/zinc/77/08/83/562770883.db2.gz NORZGEJMRUDBDL-QHCPKHFHSA-N 0 0 581.891 6.849 1 30 KKEFRN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3Cl)cc2C#N)cc1 ZINC000095583530 562772945 /nfs/dbraw/zinc/77/29/45/562772945.db2.gz MJYIYWCGERMPQF-UHFFFAOYSA-N 0 0 547.946 6.102 1 30 KKEFRN CCCCCc1cc2ccccc2nc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095587426 562774290 /nfs/dbraw/zinc/77/42/90/562774290.db2.gz XFKLVOBPHFNKFQ-UHFFFAOYSA-N 0 0 712.448 9.626 1 30 KKEFRN COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)c2C#N)cc1 ZINC000095587944 562774482 /nfs/dbraw/zinc/77/44/82/562774482.db2.gz MSYWNDVHNDZZEJ-UHFFFAOYSA-N 0 0 506.675 6.775 1 30 KKEFRN Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2C)C1=O ZINC000095590171 562775214 /nfs/dbraw/zinc/77/52/14/562775214.db2.gz ZFPYELATDAFWFI-NSQNZTPSSA-N 0 0 571.721 5.904 1 30 KKEFRN N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(Cc2ccccc2)CC1 ZINC000095592139 562775889 /nfs/dbraw/zinc/77/58/89/562775889.db2.gz SCXXODMVMLMMHA-UHFFFAOYSA-N 0 0 511.094 7.420 1 30 KKEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(C(=O)OC)c(=O)oc2c([C@@H](C)CC)c1 ZINC000095595249 562776674 /nfs/dbraw/zinc/77/66/74/562776674.db2.gz VKPFIVLYJDCTDG-OWJWWREXSA-N 0 0 521.610 5.260 1 30 KKEFRN CCOC(=O)c1cc2cc([C@H]3C(C(=O)OCC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc([C@@H](C)CC)c2oc1=O ZINC000095596533 562777002 /nfs/dbraw/zinc/77/70/02/562777002.db2.gz NXWBCVJPJCNIOW-LMKMVOKYSA-N 0 0 535.637 5.650 1 30 KKEFRN C#CCN(C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H](OC(=O)NCC2CCCCC2)[C@H]1OC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000095600961 562779361 /nfs/dbraw/zinc/77/93/61/562779361.db2.gz LYNKFYDZWIXETJ-QRZOQVTHSA-N 0 0 760.954 5.795 3 30 KKEFRN CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O ZINC000095602501 562780102 /nfs/dbraw/zinc/78/01/02/562780102.db2.gz RGIBFXLLLNMYOY-YZLPGLLOSA-N 0 0 596.849 9.619 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccc(Cl)cc1)=C[C@@H]3c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000095602846 562780257 /nfs/dbraw/zinc/78/02/57/562780257.db2.gz XSDAEVDZHTYSRK-HXUWFJFHSA-N 0 0 592.442 7.245 1 30 KKEFRN CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO ZINC000095604689 562781160 /nfs/dbraw/zinc/78/11/60/562781160.db2.gz LCQMZRDBGJAUEU-KAYWLYCHSA-N 0 0 573.665 5.734 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc32)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095604901 562781262 /nfs/dbraw/zinc/78/12/62/562781262.db2.gz LWULHKJHLZBIHH-QRRWFCJLSA-N 0 0 546.752 6.918 3 30 KKEFRN N#CCCO[P@@](=O)(OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)Oc1cccc(Cl)c1 ZINC000095605959 562781770 /nfs/dbraw/zinc/78/17/70/562781770.db2.gz WANBNUXHVBZKHT-IONAWPRUSA-N 0 0 779.746 11.297 1 30 KKEFRN N#Cc1ccc(Nc2cc(Oc3c(Br)cc(Br)cc3Br)c(Cl)nn2)cc1 ZINC000095605891 562781785 /nfs/dbraw/zinc/78/17/85/562781785.db2.gz XFJIDMDRYXVEOF-UHFFFAOYSA-N 0 0 559.443 6.825 1 30 KKEFRN CN(C/C(=N\OCCCS(=O)(=O)[O-])[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000095606162 562781933 /nfs/dbraw/zinc/78/19/33/562781933.db2.gz AEJFLHAKYANRRV-XJTOAHIYSA-N 0 0 750.573 6.674 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000095607888 562783201 /nfs/dbraw/zinc/78/32/01/562783201.db2.gz SBRVLQPYUQUNHC-CHSSITRPSA-N 0 0 773.002 9.876 1 30 KKEFRN Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc1n2 ZINC000095608727 562783668 /nfs/dbraw/zinc/78/36/68/562783668.db2.gz MJRKCZWVXSNSIQ-UHFFFAOYSA-N 0 0 758.672 12.651 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CP(=O)(OCC)OCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095609863 562784064 /nfs/dbraw/zinc/78/40/64/562784064.db2.gz LAOARKRBJRGTEY-QSQWWSNZSA-N 0 0 757.949 9.932 1 30 KKEFRN NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1 ZINC000095611506 562785057 /nfs/dbraw/zinc/78/50/57/562785057.db2.gz ZPMDXAPBRHPDIM-UHFFFAOYSA-N 0 0 756.434 5.636 1 30 KKEFRN Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCO[P@@](=O)(OCCC#N)Oc3cccc(Cl)c3)c3ccccc32)c2ccccc12 ZINC000095612094 562785238 /nfs/dbraw/zinc/78/52/38/562785238.db2.gz WCCLMKBUGVTUPN-XSMLMOGHSA-N 0 0 773.355 11.342 1 30 KKEFRN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCCc2cccnc2)c2cccnc2)c1)C3 ZINC000095612214 562785344 /nfs/dbraw/zinc/78/53/44/562785344.db2.gz IYXZHKJXXANYCY-SCDYFFJUSA-N 0 0 813.428 8.666 1 30 KKEFRN C=C(Br)C(=O)Nc1ccc2c(cc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccc(-c6ccccc6)cc5)CC(=C)C(=O)O4)nn3C)n2C)c1 ZINC000095612607 562785668 /nfs/dbraw/zinc/78/56/68/562785668.db2.gz OFJAQWZHJYPUSO-KXQOOQHDSA-N 0 0 751.638 5.363 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000095613199 562786154 /nfs/dbraw/zinc/78/61/54/562786154.db2.gz RTNAFYPDBGKVAI-OCFAVDFOSA-N 0 0 768.901 5.662 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC(C)(C)c4ccccn4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095613726 562786475 /nfs/dbraw/zinc/78/64/75/562786475.db2.gz PIBQSPZZIZYDCT-XKLAAMQTSA-N 0 0 758.016 8.599 1 30 KKEFRN C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000095615462 562787298 /nfs/dbraw/zinc/78/72/98/562787298.db2.gz UTIQIWHGNHJGDF-UEECEACUSA-N 0 0 819.945 5.439 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095616115 562787778 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CC(=O)OC[C@]12C(=O)C=C[C@H](OC(=O)c3ccc(Cl)cc3)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(COC(=O)c5ccc(Cl)cc5)C(=O)O4)[C@@]3(C)CC[C@@H]12 ZINC000098065457 562805150 /nfs/dbraw/zinc/80/51/50/562805150.db2.gz UVXFEULYWPNMLE-FJFCFZMVSA-N 0 0 805.748 7.932 1 30 KKEFRN Cc1ccc2nc(Sc3ccc(Cl)cc3)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 ZINC000098082530 562805280 /nfs/dbraw/zinc/80/52/80/562805280.db2.gz LRGAGMYFYANVCS-UHFFFAOYSA-N 0 0 570.530 8.540 1 30 KKEFRN Cc1c(C#N)c2nc3ccc(C(=O)[O-])cc3n2c(N2CCN(c3ccccc3F)CC2)c1CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000098083521 562805439 /nfs/dbraw/zinc/80/54/39/562805439.db2.gz ZZDXAPZCKZRPAC-UHFFFAOYSA-N 0 0 635.719 5.335 1 30 KKEFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)n2/N=C/c2ccc(F)cc2)n1 ZINC000098083996 562805570 /nfs/dbraw/zinc/80/55/70/562805570.db2.gz DLAAKZGJLBNUMT-OPEKNORGSA-N 0 0 548.463 5.283 1 30 KKEFRN Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(C)ccc4nc3Sc3ccc(Cl)cc3)c2C#N)cc1 ZINC000098084249 562805627 /nfs/dbraw/zinc/80/56/27/562805627.db2.gz GEBJGRMMUHSYEO-UHFFFAOYSA-N 0 0 550.112 8.195 1 30 KKEFRN C=CCn1c2ccc(C)cc2cc([C@H]2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)c1=O ZINC000098084743 562805698 /nfs/dbraw/zinc/80/56/98/562805698.db2.gz ZYHCTSFTWKUOBJ-VWLOTQADSA-N 0 0 505.570 5.586 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccc(Cl)cc3)sc2C(C)(C)C1 ZINC000098085339 562805840 /nfs/dbraw/zinc/80/58/40/562805840.db2.gz KTWJFFLEZOMRGI-KRDVMPNMSA-N 0 0 746.547 11.041 1 30 KKEFRN CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(NC(C)C)nc1 ZINC000098186106 562805934 /nfs/dbraw/zinc/80/59/34/562805934.db2.gz USLCLHYCGFHTSE-UHFFFAOYSA-N 0 0 527.644 5.998 1 30 KKEFRN CC[C@@H](C)C[C@H](C)C=C(C)C=CC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C=CC[C@@H]4C)OC=C3[C@@H]12 ZINC000100070672 562806602 /nfs/dbraw/zinc/80/66/02/562806602.db2.gz HOGGEAXXACLKBX-AKFMEBNRSA-N 0 0 518.650 5.767 1 30 in-vitro KKEFRN CC[NH+](CC)CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1ccccc1 ZINC000100429389 562807090 /nfs/dbraw/zinc/80/70/90/562807090.db2.gz WOVRDFQOZBWEQF-OUCSHJNUSA-N 0 0 538.069 6.332 1 30 KKEFRN COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1cccc(F)c1 ZINC000100429376 562807110 /nfs/dbraw/zinc/80/71/10/562807110.db2.gz UBUZRHHASALVNS-ACPJCONHSA-N 0 0 514.962 5.776 1 30 KKEFRN CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000100821459 562808103 /nfs/dbraw/zinc/80/81/03/562808103.db2.gz QHKXZDFWYMKYHX-UWDQQESISA-N 0 0 524.605 5.147 1 30 KKEFRN CC[C@]1(c2ccccc2)CC(=O)C([C@@H](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1 ZINC000101016339 562808713 /nfs/dbraw/zinc/80/87/13/562808713.db2.gz BYCOHDXJANLRLB-ZBWWXOROSA-N 0 0 581.506 8.537 1 30 KKEFRN Cc1c(O)c(C(=O)CCc2ccccc2)c(O)c([C@@H](CCc2ccccc2)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000101199906 562809965 /nfs/dbraw/zinc/80/99/65/562809965.db2.gz OHJVUGQZZLSHQV-HSZRJFAPSA-N 0 0 570.682 6.660 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@H]1C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O[C@@]2(CCC3(C=CC(=O)C=C3)O2)C1 ZINC000101670873 562811680 /nfs/dbraw/zinc/81/16/80/562811680.db2.gz KGOMIYQMNOAKTB-PSNSJYGWSA-N 0 0 580.762 7.291 1 30 KKEFRN C=CCn1c(N)c2c(nc1=S)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1Cl ZINC000101885277 562812325 /nfs/dbraw/zinc/81/23/25/562812325.db2.gz GJKLQHLFJOHXIS-OAQYLSRUSA-N 0 0 588.542 5.456 1 30 KKEFRN CCCCCCCCn1c2ccccc2c2ccc(OC3C(=O)[C@H](Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21 ZINC000101899529 562812347 /nfs/dbraw/zinc/81/23/47/562812347.db2.gz ATPDEEMKNFGJNJ-UMSFTDKQSA-N 0 0 616.758 8.686 1 30 KKEFRN O=C(O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21)C1CC1 ZINC000101932940 562812357 /nfs/dbraw/zinc/81/23/57/562812357.db2.gz DLFVBYYVVMWKON-MUGXBBEHSA-N 0 0 554.448 5.405 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(I)c(OC)c2)ccc1I ZINC000102820550 562813369 /nfs/dbraw/zinc/81/33/69/562813369.db2.gz PPXJUCDGEODJDF-KOBPDPAPSA-N 0 0 588.179 5.651 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2CC(C)(C)N(O)C(C)(C)C2)O1 ZINC000102917641 562813499 /nfs/dbraw/zinc/81/34/99/562813499.db2.gz GSWZMWZLFSNTMS-DNLKWZECSA-N 0 0 591.681 5.383 1 30 KKEFRN CCOC(=O)C(C=Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(-c3ccccc3)cc2)s1)C(=O)OCC ZINC000102944978 562813674 /nfs/dbraw/zinc/81/36/74/562813674.db2.gz NSAGZPCKFQGEMU-GBIZJUQVSA-N 0 0 541.629 6.801 1 30 KKEFRN CC(C)(C)C1=CC(C=CC(=O)c2ccc(F)cc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102973127 562813753 /nfs/dbraw/zinc/81/37/53/562813753.db2.gz OIPWJWNNIOIPLQ-GOPDHGGOSA-N 0 0 530.043 6.833 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc4c(c3)OCO4)=C(C(=O)/C=C/c3ccc4c(c3)OCO4)[C@H](c3ccccc3)N12 ZINC000103004670 562813999 /nfs/dbraw/zinc/81/39/99/562813999.db2.gz POIFEPOAGFBXIT-XIXCFYKVSA-N 0 0 548.620 6.715 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc4c(c3)OCO4)=C(C(=O)/C=C/c3ccc4c(c3)OCO4)[C@@H](c3ccccc3)N12 ZINC000103004673 562814006 /nfs/dbraw/zinc/81/40/06/562814006.db2.gz POIFEPOAGFBXIT-ANHHIGLGSA-N 0 0 548.620 6.715 1 30 KKEFRN COc1ccc([C@@H]2C(C(=O)/C=C/c3ccc4c(c3)OCO4)=C(/C=C/c3ccc4c(c3)OCO4)N=C3SC=C(C)N32)cc1 ZINC000103007969 562814042 /nfs/dbraw/zinc/81/40/42/562814042.db2.gz QWWNBWVIWCWNOI-BFWKJURMSA-N 0 0 578.646 6.723 1 30 KKEFRN CC(C)=CCC1C(=O)[C@@]2(C(=O)c3ccccc3)C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O ZINC000103011346 562814045 /nfs/dbraw/zinc/81/40/45/562814045.db2.gz LYKKUBCDLBAZIM-OLFOKHSRSA-N 0 0 502.695 7.921 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@]1(C#N)[C@@H](c1ccccc1)NC1=C2CCCC1 ZINC000103014216 562814050 /nfs/dbraw/zinc/81/40/50/562814050.db2.gz OIAIDSVKRFHBPE-AOFBAMOUSA-N 0 0 524.628 5.420 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O[C@H]3C[C@H]([C@@H](C)CCC=C(C)C)[C@@H](O)C=C3C)c(OC)c2)ccc1O ZINC000103028923 562814086 /nfs/dbraw/zinc/81/40/86/562814086.db2.gz WLFPRMQOFUMWBP-WXJREWSDSA-N 0 0 588.741 7.604 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2cc(Br)c(O)c(OC)c2)cc(Br)c1O ZINC000103082342 562814216 /nfs/dbraw/zinc/81/42/16/562814216.db2.gz RVSGYTBRYSHWLD-LJFKNHCYSA-N 0 0 526.177 5.378 1 30 KKEFRN N#Cc1c(N)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)c(C#N)c1-c1cccc(Br)c1 ZINC000103134035 562814431 /nfs/dbraw/zinc/81/44/31/562814431.db2.gz LUFXUTCGBBGHJN-KVAAJVFYSA-N 0 0 560.415 5.338 1 30 KKEFRN COc1ccc(C(=O)C2=C[C@H](c3ccccc3C)C(=O)C=C2)c(OCc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c1 ZINC000103139111 562814440 /nfs/dbraw/zinc/81/44/40/562814440.db2.gz OZRBZSRAWWJNBO-WJOKGBTCSA-N 0 0 561.682 6.552 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103167197 562814625 /nfs/dbraw/zinc/81/46/25/562814625.db2.gz ZMFRSOONWKHUSL-XMMPIXPASA-N 0 0 565.045 5.839 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2ccccc2nc1Cl ZINC000103168543 562814683 /nfs/dbraw/zinc/81/46/83/562814683.db2.gz GGVJYRJHIVAELF-HSZRJFAPSA-N 0 0 595.925 6.454 1 30 KKEFRN COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 ZINC000103176828 562815080 /nfs/dbraw/zinc/81/50/80/562815080.db2.gz UFCOFVQQQJBZLJ-WGDLNXRISA-N 0 0 578.614 5.548 1 30 KKEFRN Cn1nc(C(C)(C)C)c(Cl)c1C(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000103185245 562815362 /nfs/dbraw/zinc/81/53/62/562815362.db2.gz HUKQOOUWMDFPCQ-UHFFFAOYSA-N 0 0 567.812 6.035 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000103186969 562815469 /nfs/dbraw/zinc/81/54/69/562815469.db2.gz UNGARPVVRWFFFA-DEOSSOPVSA-N 0 0 565.501 6.653 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2nc1Cl ZINC000103186955 562815494 /nfs/dbraw/zinc/81/54/94/562815494.db2.gz JVPBUXJZDGSGOD-DEOSSOPVSA-N 0 0 531.056 6.000 1 30 KKEFRN Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)C ZINC000103197291 562815892 /nfs/dbraw/zinc/81/58/92/562815892.db2.gz ZLJFQMUQDTXARJ-UHFFFAOYSA-N 0 0 604.304 6.670 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(OC)c1Br ZINC000103204772 562816383 /nfs/dbraw/zinc/81/63/83/562816383.db2.gz PYJIMEBKWOJESN-VAWYXSNFSA-N 0 0 564.354 6.642 1 30 KKEFRN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(F)cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000103207343 562816481 /nfs/dbraw/zinc/81/64/81/562816481.db2.gz WFUZYTDLSMHHOC-OKCVXOCRSA-N 0 0 510.529 5.778 1 30 KKEFRN CC[C@@H](C)OC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103214086 562816910 /nfs/dbraw/zinc/81/69/10/562816910.db2.gz GKQKLGXBPUASER-SNVBAGLBSA-N 0 0 507.690 5.304 1 30 KKEFRN CC(C)COC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103214083 562816940 /nfs/dbraw/zinc/81/69/40/562816940.db2.gz DNVCKOGIWFFSMP-UHFFFAOYSA-N 0 0 507.690 5.161 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccccc3C)c2)c(OC)c1Br ZINC000103216495 562817126 /nfs/dbraw/zinc/81/71/26/562817126.db2.gz WGWTYFHSLJMYEH-OUKQBFOZSA-N 0 0 510.384 5.932 1 30 KKEFRN O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(Br)ccc2N1Cc1ccc(F)cc1 ZINC000103217540 562817186 /nfs/dbraw/zinc/81/71/86/562817186.db2.gz XXCAIMAKMSRSDD-OOAXWGSJSA-N 0 0 517.811 5.479 1 30 KKEFRN Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3ccc(Cl)cc3)c3cc(Br)ccc32)cc1 ZINC000103217543 562817194 /nfs/dbraw/zinc/81/71/94/562817194.db2.gz LKRPYXIDAJUDJO-MEFGMAGPSA-N 0 0 513.848 5.648 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103217647 562817236 /nfs/dbraw/zinc/81/72/36/562817236.db2.gz NTIMWNNSRNEIQC-UHFFFAOYSA-N 0 0 622.802 8.487 1 30 KKEFRN CCCO[C@@H](Nc1c([S@@](=O)CC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219066 562817335 /nfs/dbraw/zinc/81/73/35/562817335.db2.gz VXGOSGXIMTZYST-RCUPCANXSA-N 0 0 586.678 6.732 1 30 KKEFRN N#Cc1c(-c2cccc(Br)c2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000103226765 562817856 /nfs/dbraw/zinc/81/78/56/562817856.db2.gz MGQOLMWGPBXLPB-UHFFFAOYSA-N 0 0 579.317 7.543 1 30 KKEFRN O=C(C[C@@H](CCOCc1ccccc1)c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 ZINC000103232213 562818329 /nfs/dbraw/zinc/81/83/29/562818329.db2.gz ZUFXNBUVHSFRCU-OAQYLSRUSA-N 0 0 501.410 6.032 1 30 KKEFRN O=C(C[C@@H](CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 ZINC000103232208 562818360 /nfs/dbraw/zinc/81/83/60/562818360.db2.gz VAZOBPVSKLYBOP-OAQYLSRUSA-N 0 0 533.427 6.213 1 30 KKEFRN CC(/C=C/CCCO)=C\[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](NC(=O)OC(C)(C)C)CC(=O)O[C@@H](C)C/C(C)=C/C#CC(=O)O1 ZINC000103240939 562819514 /nfs/dbraw/zinc/81/95/14/562819514.db2.gz FIRMTMFBRTXYMN-ZYHOIWDTSA-N 0 0 614.805 5.935 1 30 KKEFRN CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1 ZINC000103250611 562820247 /nfs/dbraw/zinc/82/02/47/562820247.db2.gz WBVMCGIRDDFDDN-UHFFFAOYSA-N 0 0 526.618 5.983 1 30 KKEFRN N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000103250625 562820270 /nfs/dbraw/zinc/82/02/70/562820270.db2.gz JMUIULLMJWNANL-UHFFFAOYSA-N 0 0 536.535 6.509 1 30 KKEFRN CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3[N+](=O)[O-])c2)c1 ZINC000103250630 562820285 /nfs/dbraw/zinc/82/02/85/562820285.db2.gz BZNZGSHCDPQKRW-UHFFFAOYSA-N 0 0 541.589 6.399 1 30 KKEFRN O=C1C(=O)N(CCCCn2cc(COc3ccc(C=NNc4ccnc5cc(Cl)ccc54)cc3)nn2)c2ccc(F)cc21 ZINC000103265149 562822118 /nfs/dbraw/zinc/82/21/18/562822118.db2.gz DKKNDBHQNIKPRL-XJECJHNESA-N 0 0 598.038 5.654 1 30 KKEFRN CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)/C(=N\OCc3ccccc3)CC[C@]21C ZINC000103267455 562822408 /nfs/dbraw/zinc/82/24/08/562822408.db2.gz ICDKFVYVNURFSP-KTSKQGQZSA-N 0 0 579.866 8.234 1 30 KKEFRN C=CCc1cc(/C=C2\CC/C(=C\c3ccc(O[C@H]4CCCCO4)c(CC=C)c3)C2=O)ccc1O[C@H]1CCCCO1 ZINC000103267841 562822573 /nfs/dbraw/zinc/82/25/73/562822573.db2.gz QBBUGUNMXYYCPN-IPPBJREGSA-N 0 0 540.700 7.784 1 30 KKEFRN C[C@H](c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1 ZINC000103268773 562822714 /nfs/dbraw/zinc/82/27/14/562822714.db2.gz FGBHRBUPJBMXEP-LLVKDONJSA-N 0 0 539.386 7.025 1 30 KKEFRN CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccc(F)cn1 ZINC000103270442 562822909 /nfs/dbraw/zinc/82/29/09/562822909.db2.gz RYSIDMJUSXQEQJ-ZDUSSCGKSA-N 0 0 535.498 5.029 1 30 KKEFRN CCCCCCCCC[C@H](C(=O)NCc1ccc(OC)cc1)N(C)C(=O)CNC(=O)OCc1ccccc1 ZINC000103270641 562822948 /nfs/dbraw/zinc/82/29/48/562822948.db2.gz BDGBCNPLBJTKHR-HHHXNRCGSA-N 0 0 525.690 5.206 1 30 KKEFRN CCc1cc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2cc1OC(F)F ZINC000103270483 562822953 /nfs/dbraw/zinc/82/29/53/562822953.db2.gz ODGUTRALQACRLP-ZDUSSCGKSA-N 0 0 542.530 5.693 1 30 KKEFRN Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccs1 ZINC000103270474 562822955 /nfs/dbraw/zinc/82/29/55/562822955.db2.gz NJVHJOKCZXWYCW-ZDUSSCGKSA-N 0 0 508.522 5.302 1 30 KKEFRN CCCCCCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCc1ccc(OC)cc1 ZINC000103270649 562822961 /nfs/dbraw/zinc/82/29/61/562822961.db2.gz GNHHXKNRGDSLAK-SAIUNTKASA-N 0 0 601.788 6.475 1 30 KKEFRN 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/nfs/dbraw/zinc/85/44/08/562854408.db2.gz CMELEHKBWQXIPX-UHFFFAOYSA-N 0 0 572.496 8.144 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2cccc(Cl)c2)cc1 ZINC000169309596 562854423 /nfs/dbraw/zinc/85/44/23/562854423.db2.gz MEWXTULODCRORX-UHFFFAOYSA-N 0 0 586.523 8.534 1 30 KKEFRN 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](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]34C)[C@@H]2C1 ZINC000169309887 562854509 /nfs/dbraw/zinc/85/45/09/562854509.db2.gz FKNPNLXDADDGSC-FTNPYJMJSA-N 0 0 630.863 5.353 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3ccccc3)cc2)cc1 ZINC000169309959 562854588 /nfs/dbraw/zinc/85/45/88/562854588.db2.gz ZUVKTCPSXIYTFC-WJTDDFOZSA-N 0 0 620.153 8.448 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccc(O)c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310108 562854657 /nfs/dbraw/zinc/85/46/57/562854657.db2.gz WUUXFXIVCKKOQE-MUUNZHRXSA-N 0 0 578.673 5.052 1 30 KKEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310767 562854960 /nfs/dbraw/zinc/85/49/60/562854960.db2.gz RRXRBGRCZWKFLK-NDEPHWFRSA-N 0 0 628.556 5.495 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl ZINC000169311006 562854992 /nfs/dbraw/zinc/85/49/92/562854992.db2.gz ATIRNCPNUAGBGH-DEOSSOPVSA-N 0 0 566.489 5.863 1 30 KKEFRN CCCCCCC/C=C/C(=O)N1C(=O)C(=C(C)Nc2ccc(N3CCOCC3)cc2)C(=O)[C@@H]1CC(C)C ZINC000169310880 562855007 /nfs/dbraw/zinc/85/50/07/562855007.db2.gz RYKMLBJAIOVHHI-CPEORDSDSA-N 0 0 509.691 5.478 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@H](c1ccccc1Cl)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311524 562855194 /nfs/dbraw/zinc/85/51/94/562855194.db2.gz JQSUUSZHKMMGBH-AFAPLQBVSA-N 0 0 634.563 6.936 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@]2(C1)[C@H](c1ccccc1C)[C@@H](c1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000169311515 562855197 /nfs/dbraw/zinc/85/51/97/562855197.db2.gz GZHWOWUNUOKQRR-ICLLYYHPSA-N 0 0 593.727 6.246 1 30 KKEFRN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2 ZINC000169311883 562855230 /nfs/dbraw/zinc/85/52/30/562855230.db2.gz RXKJABFOPXTIHK-UXBLZVDNSA-N 0 0 574.611 5.943 1 30 KKEFRN CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312884 562855518 /nfs/dbraw/zinc/85/55/18/562855518.db2.gz DBDHOULMSSSSHN-CNVMYEINSA-N 0 0 618.844 6.199 1 30 KKEFRN C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Br)Br)cc1O ZINC000169314931 562855751 /nfs/dbraw/zinc/85/57/51/562855751.db2.gz LCQRUXOJEOLVTI-MZLICYQSSA-N 0 0 526.353 8.212 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5c6c7c(cc(Cl)c8c7[C@@]7(O)[C@H](C[C@H]7C(C)(C)O[C@H]6[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1OC)C(=C)C8)n5C ZINC000169315076 562855780 /nfs/dbraw/zinc/85/57/80/562855780.db2.gz JEBOLLIWACHNMD-ANSPSBBISA-N 0 0 662.267 6.326 1 30 KKEFRN COc1ccc2cc(C#Cc3ccc(-n4c(/C=C/c5c(Cl)cccc5Cl)nc5ccccc5c4=O)c(C)c3)ccc2c1 ZINC000169321522 562856694 /nfs/dbraw/zinc/85/66/94/562856694.db2.gz DTPJZYYMSDCQSC-HTXNQAPBSA-N 0 0 587.506 8.733 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@H]2CC[C@H]4[C@](C)(CCC[C@@H](C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000169326003 562857715 /nfs/dbraw/zinc/85/77/15/562857715.db2.gz PBJURODUZPNGJG-JMNBFGEKSA-N 0 0 695.985 8.716 1 30 KKEFRN N#CCCSC1=N[C@@H](c2cc3cc(Cl)ccc3nc2Cl)C=C(c2ccc(Br)cc2)N1 ZINC000169328354 562858320 /nfs/dbraw/zinc/85/83/20/562858320.db2.gz RPYPZCHFPQFPQV-HXUWFJFHSA-N 0 0 518.267 6.992 1 30 KKEFRN CCCCCCCCN1C(=O)C(OCc2ccccc2)=C(OCc2ccccc2)[C@@]1(O)CCn1cc(-c2ccccn2)nn1 ZINC000169328870 562858415 /nfs/dbraw/zinc/85/84/15/562858415.db2.gz NOIBQZMUAXQCDJ-DHUJRADRSA-N 0 0 595.744 6.267 1 30 KKEFRN CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)c1ccccc1OC(C)=O ZINC000169336483 562859878 /nfs/dbraw/zinc/85/98/78/562859878.db2.gz LEIBVKXJEWDVEX-UHFFFAOYSA-N 0 0 618.852 9.066 1 30 KKEFRN COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccc([C@@H]3C=CCCC3)cc2)C(=O)NO)cc1 ZINC000169339228 562860381 /nfs/dbraw/zinc/86/03/81/562860381.db2.gz MEVLEABHOAUFQW-YIXXDRMTSA-N 0 0 546.755 5.363 1 30 KKEFRN Cc1cccc(CNC(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342486 562861001 /nfs/dbraw/zinc/86/10/01/562861001.db2.gz OFVKWRCDWGCMMZ-PGFYKJRFSA-N 0 0 534.052 5.471 1 30 KKEFRN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342491 562861059 /nfs/dbraw/zinc/86/10/59/562861059.db2.gz PYSZHWWEKGUFSS-PGFYKJRFSA-N 0 0 534.052 5.471 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O ZINC000169344729 562861436 /nfs/dbraw/zinc/86/14/36/562861436.db2.gz ZDWJSELIYXVWJX-PBQFSUFKSA-N 0 0 563.780 5.586 1 30 KKEFRN COc1cc(/C=C2\CC[C@@H](C)/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000169346370 562861763 /nfs/dbraw/zinc/86/17/63/562861763.db2.gz JOZGOFPPXPTZCC-DNKFTSHGSA-N 0 0 560.690 8.328 1 30 KKEFRN CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O ZINC000169346547 562861802 /nfs/dbraw/zinc/86/18/02/562861802.db2.gz SBLRGVQPPNSJQZ-UHFFFAOYSA-N 0 0 564.955 5.307 1 30 KKEFRN C=C1CCC[C@@H]2Nc3c(cc(Br)cc3F)[C@]12CCNS(=O)(=O)c1ccc(I)cc1 ZINC000169347582 562862021 /nfs/dbraw/zinc/86/20/21/562862021.db2.gz WBQMIXOFJYSXCB-FPOVZHCZSA-N 0 0 591.284 5.333 1 30 KKEFRN COc1ccc(C#Cc2cc3c(OS(=O)(=O)c4ccc(C)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c(C)c2OC)cc1 ZINC000169349090 562862430 /nfs/dbraw/zinc/86/24/30/562862430.db2.gz BNSVSNUNLDLOFA-UHFFFAOYSA-N 0 0 693.774 6.950 1 30 KKEFRN CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000169349433 562862515 /nfs/dbraw/zinc/86/25/15/562862515.db2.gz LMPJGYWUFPAMMB-APYJYERMSA-N 0 0 663.534 8.438 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 ZINC000169350548 562862843 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C=CCSc1nnc(COc2ccccc2C2=NO[C@@H](c3ccc(Cl)cc3Cl)C2)n1NC(C)=O ZINC000653698647 562907170 /nfs/dbraw/zinc/90/71/70/562907170.db2.gz ULDPFLYEQKXKQH-OAQYLSRUSA-N 0 0 518.426 5.398 1 30 KKEFRN C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000653700726 562907384 /nfs/dbraw/zinc/90/73/84/562907384.db2.gz PMJIXIOBZOZPSG-UHFFFAOYSA-N 0 0 617.837 5.682 1 30 KKEFRN CCOC(=O)N1C/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1 ZINC000653701683 562907487 /nfs/dbraw/zinc/90/74/87/562907487.db2.gz CHLGTQUDVZAQQX-GKTLAHRSSA-N 0 0 695.732 8.017 1 30 KKEFRN O=C(C=Cc1ccc(OCc2cccc(F)c2)cc1)CC(=O)C=Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000653706310 562907807 /nfs/dbraw/zinc/90/78/07/562907807.db2.gz FHAMIQUCNOMWEP-PHCGPCCESA-N 0 0 524.563 7.860 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(C=O)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653708776 562908044 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681.742 6.543 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653853346 562915672 /nfs/dbraw/zinc/91/56/72/562915672.db2.gz STBYRQQOJOGTOU-VVOKNZMXSA-N 0 0 597.693 6.579 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccco4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccco1 ZINC000653853987 562915695 /nfs/dbraw/zinc/91/56/95/562915695.db2.gz LTTXCCAWQJUXMJ-GCQDFEOYSA-N 0 0 592.644 7.585 1 30 KKEFRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 ZINC000653856205 562915741 /nfs/dbraw/zinc/91/57/41/562915741.db2.gz GMICIQIMXRZDBS-UHFFFAOYSA-N 0 0 614.486 6.160 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 ZINC000653861636 562915992 /nfs/dbraw/zinc/91/59/92/562915992.db2.gz AKHXOIJBMVXWSJ-LPEPFOFCSA-N 0 0 617.112 5.824 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2ccccc2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F ZINC000653861795 562916029 /nfs/dbraw/zinc/91/60/29/562916029.db2.gz 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291923878 /nfs/dbraw/zinc/92/38/78/291923878.db2.gz NVOCCBXEUQWGFG-BZDRRGMXSA-N 0 0 650.853 6.267 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(OC)c1 ZINC000085880266 291925578 /nfs/dbraw/zinc/92/55/78/291925578.db2.gz VUUWEVURXOCTGG-SGEDCAFJSA-N 0 0 530.834 10.559 1 30 biogenic,in-vitro KKEFRN CO[C@H]1CC(=O)C(C)(C)[C@H]2C[C@@H](Oc3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000069481860 291963528 /nfs/dbraw/zinc/96/35/28/291963528.db2.gz ILDKQTCOXGWPIX-UEOGTGLRSA-N 0 0 548.676 5.926 1 30 biogenic,in-vitro KKEFRN COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1C=C[C@@]1(O[C@H](COc3c4ccoc4cc4oc(=O)ccc43)C(C)(C)O1)O2 ZINC000085932907 291966988 /nfs/dbraw/zinc/96/69/88/291966988.db2.gz RRTKMJLCDXUEAE-NJQVLOCASA-N 0 0 602.592 6.183 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CCC[C@]12[C@@H](O)CC[C@@](C)(C3CCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542095 291985219 /nfs/dbraw/zinc/98/52/19/291985219.db2.gz 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IYJIMVRWDNMAIH-KQFVITFDSA-N 0 0 557.643 5.101 1 30 KKEFRN O/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/CCC[C@H]/1[C@@H](NO)c1ccc(OCc2ccccc2)cc1 ZINC000005891902 561700120 /nfs/dbraw/zinc/70/01/20/561700120.db2.gz BOAQPWHPPGAOBM-HHFKVCHHSA-N 0 0 534.656 7.578 1 30 KKEFRN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N=C(NO)Nc3ccc(Cl)cc3)cc2Cl)cc1 ZINC000005995534 561700729 /nfs/dbraw/zinc/70/07/29/561700729.db2.gz WUJIVTLYXHIWEG-UHFFFAOYSA-N 0 0 531.761 5.483 1 30 KKEFRN COc1ccccc1C[C@@H]1OC2(C=CC(=O)C[C@H]2SC(=O)c2ccccc2)O[C@H]1Cc1ccccc1OC ZINC000006041744 561702461 /nfs/dbraw/zinc/70/24/61/561702461.db2.gz IOFKSFCGQXUKRT-YTCPBCGMSA-N 0 0 530.642 5.441 1 30 KKEFRN CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccc(F)cc3)C=C21 ZINC000008021557 561704011 /nfs/dbraw/zinc/70/40/11/561704011.db2.gz BLYVIEVFMLNMLL-XIFFEERXSA-N 0 0 520.604 5.617 1 30 aggregator KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1 ZINC000008035614 561704515 /nfs/dbraw/zinc/70/45/15/561704515.db2.gz TYXAJBUJEACKIC-WDWJREJLSA-N 0 0 641.809 7.098 1 30 KKEFRN C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000008035648 561704615 /nfs/dbraw/zinc/70/46/15/561704615.db2.gz RSWHELHAJBZDQA-QIFBICTRSA-N 0 0 662.787 5.962 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(OC)c(OCCCN4CCOCC4)cc32)c(Cl)cc1Cl ZINC000013470116 561713801 /nfs/dbraw/zinc/71/38/01/561713801.db2.gz SECHRCUAAQXHHR-UHFFFAOYSA-N 0 0 517.413 5.275 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679850 561706779 /nfs/dbraw/zinc/70/67/79/561706779.db2.gz NNWRGVYABSSFHW-CXYTUPGOSA-N 0 0 601.704 5.001 3 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1 ZINC000008688080 561707682 /nfs/dbraw/zinc/70/76/82/561707682.db2.gz TYXAJBUJEACKIC-SZNVCQNNSA-N 0 0 641.809 7.098 3 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCC(=O)OC[C@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1 ZINC000008801842 561708269 /nfs/dbraw/zinc/70/82/69/561708269.db2.gz SMPLMVXDHOOJOJ-SVRZILQMSA-N 0 0 719.831 8.007 3 30 KKEFRN N#CNC(=NCC1CCCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524220 561709621 /nfs/dbraw/zinc/70/96/21/561709621.db2.gz MBOBPZHZCISPQY-UHFFFAOYSA-N 0 0 552.948 6.501 1 30 KKEFRN N#CN=C(Nc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524245 561709624 /nfs/dbraw/zinc/70/96/24/561709624.db2.gz RLOIBKDTMWTLDZ-UHFFFAOYSA-N 0 0 533.861 5.647 1 30 KKEFRN O=C(Oc1ccccc1)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)Oc4ccccc4)c(O)c3)cc2)cc1O ZINC000012403155 561710656 /nfs/dbraw/zinc/71/06/56/561710656.db2.gz QWYSNHMOJMNBDS-JTOYJDTJSA-N 0 0 556.574 7.037 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)Nc3cccc(C#N)c3)c(-c3ccccc3)c2)cc1 ZINC000013533219 561717768 /nfs/dbraw/zinc/71/77/68/561717768.db2.gz MGHYVMPTNXDFCR-UHFFFAOYSA-N 0 0 508.585 6.206 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2ccc(Cl)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587356 561720664 /nfs/dbraw/zinc/72/06/64/561720664.db2.gz INXLLPVQCSRCGC-RUZDIDTESA-N 0 0 504.377 5.142 1 30 KKEFRN N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F ZINC000014943317 561741346 /nfs/dbraw/zinc/74/13/46/561741346.db2.gz DGXSQEWJDPUAGM-WRVRXEDSSA-N 0 0 533.647 6.109 1 30 KKEFRN C=C1CCN([C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21 ZINC000013830260 561733223 /nfs/dbraw/zinc/73/32/23/561733223.db2.gz RIVVCSCYGPJNRU-XMMPIXPASA-N 0 0 515.462 5.329 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC2([S@](=N)(=O)c3ccccc3)CC2)C[C@@H](O)C[C@@H]1O ZINC000014176559 561737295 /nfs/dbraw/zinc/73/72/95/561737295.db2.gz UZXBJQXQZHYYIV-UTODTWAHSA-N 0 0 509.756 6.792 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc32)c(Cl)cc1Cl ZINC000014210860 561737985 /nfs/dbraw/zinc/73/79/85/561737985.db2.gz UNZHPVUBBKLAJR-UHFFFAOYSA-N 0 0 553.446 6.038 1 30 KKEFRN CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1 ZINC000014286003 561739142 /nfs/dbraw/zinc/73/91/42/561739142.db2.gz BDTOUKJDASDLPQ-UHFFFAOYSA-N 0 0 532.777 9.211 1 30 KKEFRN CCCCCCCCCCCC[C@H](C)OC(=O)[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014286944 561739282 /nfs/dbraw/zinc/73/92/82/561739282.db2.gz DHWGXBWBAOFDKI-GMCHKSTQSA-N 0 0 535.813 9.898 1 30 KKEFRN CCCCCCCCCCCCC(C)(C)OC(=O)[C@@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000014287005 561739372 /nfs/dbraw/zinc/73/93/72/561739372.db2.gz VISIFPOFEDDRCC-GDLZYMKVSA-N 0 0 555.756 8.068 1 30 KKEFRN COc1cc2oc(CC3=C[C@](C/C=C/c4ccccc4)(OC)C(OC)=CC3=O)c(-c3ccccc3)c2cc1O ZINC000014488431 561739696 /nfs/dbraw/zinc/73/96/96/561739696.db2.gz TZBPQIOKLWLNNI-ISJLHBIXSA-N 0 0 522.597 6.885 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc32)c(Cl)cc1F ZINC000014945447 561743101 /nfs/dbraw/zinc/74/31/01/561743101.db2.gz KFPYWHWKOQSZEM-UHFFFAOYSA-N 0 0 536.991 5.524 1 30 KKEFRN Cc1cc(C)c(-n2c(-c3ccccc3)cs/c2=N\N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 ZINC000017216309 561754367 /nfs/dbraw/zinc/75/43/67/561754367.db2.gz ILFCLCVFUROXMO-BVNFUTIRSA-N 0 0 511.735 7.915 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N ZINC000014971296 561751124 /nfs/dbraw/zinc/75/11/24/561751124.db2.gz GBMRHPFMWMDHIG-SVBPBHIXSA-N 0 0 557.638 5.672 1 30 KKEFRN N#Cc1cnc2c(Br)cc(NCc3c[nH]c(-c4ccccc4)n3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977471 561752350 /nfs/dbraw/zinc/75/23/50/561752350.db2.gz GZBKHPDSJJYDPP-UHFFFAOYSA-N 0 0 547.819 7.407 1 30 KKEFRN N#Cc1cnc2c(Cl)cc(NCc3cccc(N4CCOCC4)n3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977414 561752385 /nfs/dbraw/zinc/75/23/85/561752385.db2.gz VIIMQDOONHSFRM-UHFFFAOYSA-N 0 0 523.399 6.140 1 30 KKEFRN C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O ZINC000017596100 561756795 /nfs/dbraw/zinc/75/67/95/561756795.db2.gz UJMAUFIQSDZHDZ-UMSFTDKQSA-N 0 0 558.590 5.040 3 30 KKEFRN COc1ccc(CN2C=C3C(=O)[C@@](C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1 ZINC000017596122 561756810 /nfs/dbraw/zinc/75/68/10/561756810.db2.gz MTHZFZKCJMUMKK-UMSFTDKQSA-N 0 0 544.607 5.320 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1 ZINC000017596168 561756985 /nfs/dbraw/zinc/75/69/85/561756985.db2.gz VNBVUWVNSHXGIJ-DHUJRADRSA-N 0 0 583.681 5.720 3 30 KKEFRN COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C[C@H](C(=O)OCC(F)(F)F)C(C)(C)[C@@]1(CC=C(C)C)C2=O ZINC000017654204 561757245 /nfs/dbraw/zinc/75/72/45/561757245.db2.gz KPWKCGPZWAJITR-QSSDJRQSSA-N 0 0 574.636 6.759 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1c[nH]c2ccccc12 ZINC000017654490 561757507 /nfs/dbraw/zinc/75/75/07/561757507.db2.gz LUBFVHVSSDIHBS-PSXMRANNSA-N 0 0 590.676 6.807 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000023358248 561761972 /nfs/dbraw/zinc/76/19/72/561761972.db2.gz 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HZWGQKNPLTYBDH-MHZLTWQESA-N 0 0 542.994 5.099 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@@H](c3ccccc3Br)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000028713121 561953765 /nfs/dbraw/zinc/95/37/65/561953765.db2.gz NZWSNKCQQMSFHO-MKYKQAKUSA-N 0 0 556.464 5.942 1 30 KKEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815604 561962930 /nfs/dbraw/zinc/96/29/30/561962930.db2.gz OIIZGTJVDCINAR-GDLZYMKVSA-N 0 0 703.667 5.016 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(F)c3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818123 561965156 /nfs/dbraw/zinc/96/51/56/561965156.db2.gz BFTAKCPEXZAIHH-ZDRBTZMISA-N 0 0 511.637 5.563 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818193 561965233 /nfs/dbraw/zinc/96/52/33/561965233.db2.gz QMITVKPWYUNGDV-ZDRBTZMISA-N 0 0 511.637 5.563 1 30 KKEFRN CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1O)C(=O)C1CC[NH2+]CC1 ZINC000028821586 561966384 /nfs/dbraw/zinc/96/63/84/561966384.db2.gz QHEKGIRBBMPYLJ-UHFFFAOYSA-N 0 0 579.406 5.982 1 30 KKEFRN CCO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000028863330 561972219 /nfs/dbraw/zinc/97/22/19/561972219.db2.gz YUDIWSNIEOWOAG-AZBHZAOTSA-N 0 0 525.774 7.533 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccccc2)OC1=O ZINC000028874080 561975091 /nfs/dbraw/zinc/97/50/91/561975091.db2.gz VMNUSFZSSPAMNG-URJNBNRQSA-N 0 0 630.741 7.328 1 30 KKEFRN C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O ZINC000028950052 561981266 /nfs/dbraw/zinc/98/12/66/561981266.db2.gz HBFIKLBNICKYKN-QIKUIUABSA-N 0 0 565.620 5.924 1 30 KKEFRN COc1ccc(COP(=O)(Cc2cccc3ccccc32)OCc2ccc(OC)c(C#N)c2)cc1C#N ZINC000028950504 561981381 /nfs/dbraw/zinc/98/13/81/561981381.db2.gz WWKXFPWLRUPTNL-UHFFFAOYSA-N 0 0 512.502 6.727 1 30 KKEFRN CC(C)NC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000028961669 561984302 /nfs/dbraw/zinc/98/43/02/561984302.db2.gz KOEGRIPAKURRCQ-PUCZYUMASA-N 0 0 506.462 6.527 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961522 561984323 /nfs/dbraw/zinc/98/43/23/561984323.db2.gz WAPJPHDEEIUMOL-WBBCYVCWSA-N 0 0 546.483 5.556 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)[C@@H](O)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961877 561984391 /nfs/dbraw/zinc/98/43/91/561984391.db2.gz ZJWBQCXHIYFPJZ-FWHAKDRZSA-N 0 0 517.441 5.627 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)[C@@H](C)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961806 561984408 /nfs/dbraw/zinc/98/44/08/561984408.db2.gz ADVMQYYUVBVGSB-PDGLNRGSSA-N 0 0 515.469 6.902 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2cc1-c1ccc(C#N)cc1 ZINC000029038856 561989313 /nfs/dbraw/zinc/98/93/13/561989313.db2.gz CTTHEKDCYOEQQM-LJQANCHMSA-N 0 0 598.622 5.893 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nn2ccccc2c1-c1ccc(C#N)cc1 ZINC000029038876 561989509 /nfs/dbraw/zinc/98/95/09/561989509.db2.gz VQQYLBQCMXVACY-LJQANCHMSA-N 0 0 586.611 5.598 1 30 KKEFRN CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC ZINC000029039103 561989535 /nfs/dbraw/zinc/98/95/35/561989535.db2.gz LOIPZYXFUYLDKZ-NRFMNZLYSA-N 0 0 558.719 6.163 1 30 KKEFRN COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(I)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000029052424 561994591 /nfs/dbraw/zinc/99/45/91/561994591.db2.gz VTMXJCOIHQYZCN-SCKKLSKKSA-N 0 0 592.602 7.925 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CF)n1-c1ccc(C#N)cc1 ZINC000029129120 562001586 /nfs/dbraw/zinc/00/15/86/562001586.db2.gz QFOGRMUMQDEKLP-GOSISDBHSA-N 0 0 608.633 5.816 1 30 KKEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(F)c(Cl)c2)c1C3 ZINC000029127276 561999648 /nfs/dbraw/zinc/99/96/48/561999648.db2.gz GWBWLVSIIANRMK-IFXDXNHNSA-N 0 0 517.944 5.013 1 30 KKEFRN C[C@@H](O[C@H]1[C@H](c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029132406 562003447 /nfs/dbraw/zinc/00/34/47/562003447.db2.gz UBQDOJPOYGFWGG-BNQVVEKUSA-N 0 0 551.499 6.705 1 30 KKEFRN COc1ccc([C@@]2(c3ccc(C#N)c(C(F)(F)F)c3)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1 ZINC000029134216 562003959 /nfs/dbraw/zinc/00/39/59/562003959.db2.gz OTEZLCVOLQVBOH-DEOSSOPVSA-N 0 0 544.411 5.476 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C(C)(C)C)cn1-c1ccc(C#N)cc1 ZINC000029129210 562001820 /nfs/dbraw/zinc/00/18/20/562001820.db2.gz BAMOBWKTFZNYDW-LJQANCHMSA-N 0 0 592.659 5.766 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029245083 562010579 /nfs/dbraw/zinc/01/05/79/562010579.db2.gz CJYJOWAZZIYMCZ-WUIGMUFMSA-N 0 0 692.941 7.821 1 30 KKEFRN COc1c(O)c2c(c3c1O[C@@H](c1ccccc1)C[C@@H]3OC)O[C@]13O[C@@H](c4ccccc4)CC=C1C(=O)C(OC)=C(OC)[C@@]23OC ZINC000029250488 562011153 /nfs/dbraw/zinc/01/11/53/562011153.db2.gz CRTQTCGLSVSTRI-ZXTJMZMPSA-N 0 0 614.647 5.718 1 30 KKEFRN COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)cc(Br)c1OC ZINC000029251470 562011252 /nfs/dbraw/zinc/01/12/52/562011252.db2.gz RYLAQTSVXWUJMC-ZHACJKMWSA-N 0 0 513.384 5.959 1 30 KKEFRN C=CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC=C)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029254127 562011468 /nfs/dbraw/zinc/01/14/68/562011468.db2.gz FPXKTABMRKRDJN-DBGXEVAWSA-N 0 0 639.799 6.494 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029317550 562012623 /nfs/dbraw/zinc/01/26/23/562012623.db2.gz SMIVUCWCHVDDNF-JKXDKLLHSA-N 0 0 728.974 8.469 1 30 KKEFRN C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@H](C)[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C ZINC000029338708 562014758 /nfs/dbraw/zinc/01/47/58/562014758.db2.gz OLBKUXNDAXKWQK-BWGAPMTPSA-N 0 0 608.728 5.260 1 30 KKEFRN Cn1cncc1[C@H](OCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029341201 562015236 /nfs/dbraw/zinc/01/52/36/562015236.db2.gz CTLODRUWNFPOBN-WJOKGBTCSA-N 0 0 624.145 6.242 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)c2ccccc2OCc2ccccc2)cc1OC1CCCC1 ZINC000029397341 562019006 /nfs/dbraw/zinc/01/90/06/562019006.db2.gz PSHCHUIVTMBGMR-MHZLTWQESA-N 0 0 525.623 5.006 1 30 KKEFRN COc1ccc(N2C(=O)/C(=C/c3ccc(N(CCC#N)CCC#N)cc3C)N=C2/C=C\c2ccccc2)cc1 ZINC000031841167 562036331 /nfs/dbraw/zinc/03/63/31/562036331.db2.gz ANYLEUHRQYHCBG-YDNLAWQDSA-N 0 0 515.617 6.137 1 30 KKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7cn6C)n5)ccc4[C@H]3CC[C@@]21C ZINC000031841984 562036422 /nfs/dbraw/zinc/03/64/22/562036422.db2.gz CCFUYNDERQOITP-DDRZHCGMSA-N 0 0 522.624 6.182 1 30 KKEFRN COc1cc(/C=C/C(=O)C2(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CCCCC2)cc(OC)c1OC ZINC000033917558 562037839 /nfs/dbraw/zinc/03/78/39/562037839.db2.gz LLMIEDSUDXESTN-DCIPZJNNSA-N 0 0 524.610 5.554 1 30 KKEFRN NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034717914 562040076 /nfs/dbraw/zinc/04/00/76/562040076.db2.gz HYDXHEWUVUJPKB-UHFFFAOYSA-N 0 0 618.265 5.282 1 30 KKEFRN CS(=O)(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1 ZINC000034799996 562040795 /nfs/dbraw/zinc/04/07/95/562040795.db2.gz FSIMWMZEBKRAMX-UHFFFAOYSA-N 0 0 522.989 5.363 1 30 KKEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(Cl)c1 ZINC000034802723 562042095 /nfs/dbraw/zinc/04/20/95/562042095.db2.gz GHSGATCVOCMWBC-SECBINFHSA-N 0 0 521.348 5.384 1 30 KKEFRN CCCCCCCCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034803037 562042440 /nfs/dbraw/zinc/04/24/40/562042440.db2.gz XWOZOGJBOODUJU-LOSJGSFVSA-N 0 0 517.711 5.048 1 30 KKEFRN COc1cc(C=CC(=O)C=Cc2cc(OC)c(OCCN=[N+]=[N-])c(OC)c2)cc(OC)c1OCCN=[N+]=[N-] ZINC000034853314 562043765 /nfs/dbraw/zinc/04/37/65/562043765.db2.gz HXPURBVOUOJKTA-KQQUZDAGSA-N 0 0 524.534 5.395 1 30 KKEFRN CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1N)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCN1CCOCC1 ZINC000036184572 562050148 /nfs/dbraw/zinc/05/01/48/562050148.db2.gz LQZUTIMEANELKZ-DFXYEROKSA-N 0 0 591.539 5.571 1 30 KKEFRN CCCCCCCCCCCCCCc1c(=O)c2c(O)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222847 562051722 /nfs/dbraw/zinc/05/17/22/562051722.db2.gz CUFISTOPGNOINI-UHFFFAOYSA-N 0 0 526.670 7.838 1 30 KKEFRN CCCCCCCCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc(O)c(O)c1 ZINC000036222865 562051855 /nfs/dbraw/zinc/05/18/55/562051855.db2.gz AOMZPFAVDABIAO-UHFFFAOYSA-N 0 0 512.643 7.360 1 30 KKEFRN C[C@H](c1cc[n+]([O-])cc1)[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268715 562052708 /nfs/dbraw/zinc/05/27/08/562052708.db2.gz ODBDVZDFRNCOCN-XCLFUZPHSA-N 0 0 587.410 6.771 1 30 KKEFRN [O-][n+]1ccc(C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c(CO)c1 ZINC000036268723 562052758 /nfs/dbraw/zinc/05/27/58/562052758.db2.gz AGEAXLPBKHYYJE-GOSISDBHSA-N 0 0 603.409 5.702 1 30 KKEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OCc3ccccc3)nc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286541 562054665 /nfs/dbraw/zinc/05/46/65/562054665.db2.gz RFPZWTOAEAWLHV-UHFFFAOYSA-N 0 0 617.791 6.453 1 30 KKEFRN CCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C ZINC000036294657 562054783 /nfs/dbraw/zinc/05/47/83/562054783.db2.gz FSKSASIPDUBHDM-UHFFFAOYSA-N 0 0 517.892 7.822 1 30 KKEFRN CCCCCCCCCCCCc1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)o1 ZINC000036331486 562056516 /nfs/dbraw/zinc/05/65/16/562056516.db2.gz UCQQLMCMDBWDNK-MUUNZHRXSA-N 0 0 537.701 7.329 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C ZINC000036331416 562056538 /nfs/dbraw/zinc/05/65/38/562056538.db2.gz RDHBMHSNHWJBEJ-UHFFFAOYSA-N 0 0 520.787 8.397 1 30 KKEFRN CCCCCCCN(CCCCCSC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1)C(=O)NC(C)C ZINC000036330937 562056043 /nfs/dbraw/zinc/05/60/43/562056043.db2.gz MRXFISSCLLVXGQ-UHFFFAOYSA-N 0 0 536.786 6.710 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](Cc2ccccc2)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000036331051 562056121 /nfs/dbraw/zinc/05/61/21/562056121.db2.gz DRXAKLMWOXJAQV-SANMLTNESA-N 0 0 551.732 6.585 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330959 562056124 /nfs/dbraw/zinc/05/61/24/562056124.db2.gz YDGHRVMZLYLKQM-GDLZYMKVSA-N 0 0 535.817 8.876 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(OC)cc2)n1 ZINC000036330996 562056126 /nfs/dbraw/zinc/05/61/26/562056126.db2.gz UFVSAVAXDLPGAB-MUUNZHRXSA-N 0 0 567.731 6.399 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)ncnc2OC)c2ccccc2)n1 ZINC000036331009 562056134 /nfs/dbraw/zinc/05/61/34/562056134.db2.gz AFIHTRJHIVOCLA-QFIPXVFZSA-N 0 0 509.655 5.172 1 30 KKEFRN COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)c1 ZINC000036388948 562060449 /nfs/dbraw/zinc/06/04/49/562060449.db2.gz UJQMABZUGLDBAM-UHFFFAOYSA-N 0 0 507.611 6.762 3 30 KKEFRN CC(C)[C@H](NC(=O)Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000037858613 562062146 /nfs/dbraw/zinc/06/21/46/562062146.db2.gz IXBVAWGNZNKMKO-NRFANRHFSA-N 0 0 666.497 5.969 1 30 KKEFRN C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](CCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@@H]1CCCC ZINC000037865448 562062149 /nfs/dbraw/zinc/06/21/49/562062149.db2.gz SDLPSDNXKBENPS-AHIFUULCSA-N 0 0 540.785 6.440 1 30 KKEFRN N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)Oc3c4cc(F)ccc4oc(=O)c3[C@H]2O1 ZINC000038139889 562062722 /nfs/dbraw/zinc/06/27/22/562062722.db2.gz MKMGZVRSTNLTRM-HVNZXBJASA-N 0 0 536.515 5.021 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1 ZINC000038140365 562062860 /nfs/dbraw/zinc/06/28/60/562062860.db2.gz QNQBLDPYVPHHGI-RUZDIDTESA-N 0 0 560.577 6.218 3 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](C[P@@](=O)([O-])OCC[n+]1ccccc1)OC ZINC000038143134 562063715 /nfs/dbraw/zinc/06/37/15/562063715.db2.gz XQSDGNQFOBIPLM-MHZLTWQESA-O 0 0 500.681 6.689 1 30 KKEFRN CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038143164 562063788 /nfs/dbraw/zinc/06/37/88/562063788.db2.gz MRBWTOADIJUJQN-MHZLTWQESA-O 0 0 540.812 7.836 1 30 KKEFRN N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)[C@@H](c2ccccc2)N1c1ccncc1 ZINC000038148515 562065789 /nfs/dbraw/zinc/06/57/89/562065789.db2.gz NYSDLKQHXFJFAQ-JSNJZMANSA-N 0 0 502.018 5.991 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1 ZINC000038149148 562065919 /nfs/dbraw/zinc/06/59/19/562065919.db2.gz QOSIFTJTSFNDSR-XGZYBMFXSA-N 0 0 529.677 7.019 1 30 KKEFRN CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149637 562066008 /nfs/dbraw/zinc/06/60/08/562066008.db2.gz DPUDSUKLVWJOHF-UHFFFAOYSA-N 0 0 526.399 7.008 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCc1ccccn1)NC(=O)C(C)(C)C ZINC000038156709 562068427 /nfs/dbraw/zinc/06/84/27/562068427.db2.gz SIZKPRRNGMZETB-FUYOQPQUSA-N 0 0 531.782 6.499 1 30 KKEFRN CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC(c3cccc(Br)c3)=NO2)CC1 ZINC000038151114 562066719 /nfs/dbraw/zinc/06/67/19/562066719.db2.gz JOWCSUROFISMBS-UHFFFAOYSA-N 0 0 597.598 7.052 3 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000038153086 562067526 /nfs/dbraw/zinc/06/75/26/562067526.db2.gz VGCQRSCCCHQFKI-PQHLKRTFSA-N 0 0 517.824 7.726 1 30 KKEFRN FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(C2CCC(C(F)(F)F)CC2)c1 ZINC000038157638 562069320 /nfs/dbraw/zinc/06/93/20/562069320.db2.gz NIIAQTBAGJKCOV-UHFFFAOYSA-N 0 0 565.484 7.158 1 30 KKEFRN CC(C)S(=O)(=O)N1CCC2(C[C@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157821 562069394 /nfs/dbraw/zinc/06/93/94/562069394.db2.gz HKIMHHCVNCTDQD-SSEXGKCCSA-N 0 0 596.650 6.770 1 30 KKEFRN N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(C(=O)C4CC4)CC3)cc2)c1 ZINC000038157844 562069621 /nfs/dbraw/zinc/06/96/21/562069621.db2.gz LVYQOLUBUXEEHK-UHFFFAOYSA-N 0 0 544.552 7.094 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159200 562070436 /nfs/dbraw/zinc/07/04/36/562070436.db2.gz KJFNVZWMMSMURV-HVNZXBJASA-N 0 0 562.799 6.256 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000038361365 562071039 /nfs/dbraw/zinc/07/10/39/562071039.db2.gz JTBDDLBKZXIMRK-JGCGQSQUSA-O 0 0 620.769 7.973 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(CC)c3)c2)c1OC ZINC000038361383 562071053 /nfs/dbraw/zinc/07/10/53/562071053.db2.gz DVZIWQYBPIIDDF-UHFFFAOYSA-O 0 0 618.797 9.293 1 30 KKEFRN CCCCCCCCCCCCCCOc1cc(OC)cc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1 ZINC000038361392 562071199 /nfs/dbraw/zinc/07/11/99/562071199.db2.gz VOQWUHLWYBKWDA-UHFFFAOYSA-O 0 0 590.743 8.731 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccn(C)c2)c1)OC ZINC000038361438 562071251 /nfs/dbraw/zinc/07/12/51/562071251.db2.gz MRBAFOZMAFDOEQ-HKBQPEDESA-O 0 0 581.755 7.370 1 30 KKEFRN CCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040392902 562073805 /nfs/dbraw/zinc/07/38/05/562073805.db2.gz YKLSZNWGSXYNNL-HDICACEKSA-N 0 0 513.494 6.354 1 30 KKEFRN CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1 ZINC000040393006 562073888 /nfs/dbraw/zinc/07/38/88/562073888.db2.gz IXEWYTLXTLCWOK-UHFFFAOYSA-N 0 0 529.537 6.998 1 30 KKEFRN CC(C)C(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(OCc2ccccc2)cc1F ZINC000040875809 562082152 /nfs/dbraw/zinc/08/21/52/562082152.db2.gz KVMVGINANFWERF-SSEXGKCCSA-N 0 0 528.624 6.909 1 30 KKEFRN N#CC(CCSC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)(c1ccccc1)c1ccccc1 ZINC000040763075 562079344 /nfs/dbraw/zinc/07/93/44/562079344.db2.gz GAJQCTLAMNIMAX-UHFFFAOYSA-N 0 0 515.704 5.451 1 30 KKEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@H](c4cccc(Br)c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040763314 562079352 /nfs/dbraw/zinc/07/93/52/562079352.db2.gz BDVGVXANMCQRAX-BQYDJBJASA-N 0 0 517.460 5.486 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865484 562081315 /nfs/dbraw/zinc/08/13/15/562081315.db2.gz PGENRRWCNZXZQN-UHFFFAOYSA-N 0 0 515.510 6.888 1 30 KKEFRN CCOC(=O)N=C(NC(C)C)c1ccc(-c2ccc(-c3ccc(C(=NC(=O)OCC)NC(C)C)cc3)o2)cc1 ZINC000040866971 562081549 /nfs/dbraw/zinc/08/15/49/562081549.db2.gz IATKSJZYPJVMHG-UHFFFAOYSA-N 0 0 532.641 6.416 1 30 KKEFRN CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2nc(Cl)ccc21 ZINC000040919260 562084612 /nfs/dbraw/zinc/08/46/12/562084612.db2.gz RNLREAVQQYBGJE-QFIPXVFZSA-N 0 0 510.429 5.665 1 30 KKEFRN Cc1c(C(=O)NN2C[C@H]3CCC[C@@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1 ZINC000040954484 562086409 /nfs/dbraw/zinc/08/64/09/562086409.db2.gz MFHVXZORFVWLAQ-RTBURBONSA-N 0 0 525.505 6.354 1 30 KKEFRN CC(C)=CC[C@H](OC(C)=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@]1(C)CO ZINC000042806101 562089404 /nfs/dbraw/zinc/08/94/04/562089404.db2.gz ZFNWQRALNVEBDQ-JVSWWXGHSA-N 0 0 554.768 6.829 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000199032774 560044304 /nfs/dbraw/zinc/04/43/04/560044304.db2.gz VUUWEVURXOCTGG-BYCLXTJYSA-N 0 0 530.834 10.559 1 30 biogenic,in-vitro KKEFRN C=CCc1cc(-c2cc(CC=C)cc([C@@H]3C=C(C)CC[C@H]3C(C)C)c2O)c(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c1 ZINC000070454499 560048357 /nfs/dbraw/zinc/04/83/57/560048357.db2.gz QEYQILFFUHBUTP-GASGPIRDSA-N 0 0 538.816 10.414 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000095913736 560056288 /nfs/dbraw/zinc/05/62/88/560056288.db2.gz WODXWQIGOUMEHH-ONILFDQGSA-N 0 0 552.837 7.310 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@@]1(C)[C@H]2C[C@H](O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@H](OC(=O)CCCCCCCCC)C[C@@H]1C ZINC000095910190 560059125 /nfs/dbraw/zinc/05/91/25/560059125.db2.gz DLGWDWAHHHQPPW-IPKMQIGPSA-N 0 0 588.782 6.710 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1[C@@H](C)[C@H](C)[C@H]2C3=CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@]6(O)CC[C@@]54CO6)[C@]3(C)CC[C@@]2(C=O)[C@@H]1O ZINC000095910173 560059155 /nfs/dbraw/zinc/05/91/55/560059155.db2.gz BUWLDTBBLCMHLK-UQJMOKCCSA-N 0 0 528.730 5.054 1 30 biogenic,in-vitro KKEFRN CC1(C)C[C@@H]2C3=CC(=O)[C@H]4[C@@]5(CC[C@@H]6[C@](C)([C@H](O)CO)[C@@H](O)CC[C@]46CCCC5)[C@]3(C)C[C@H](O)[C@@]2(CO)C2(CCCC2)C1 ZINC000085545945 560070737 /nfs/dbraw/zinc/07/07/37/560070737.db2.gz CFGYJKQNRBIGEF-RBVRSAFZSA-N 0 0 598.865 5.329 1 30 biogenic,in-vitro KKEFRN CC(C)CCC[C@]12[C@@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542371 560071321 /nfs/dbraw/zinc/07/13/21/560071321.db2.gz VEYAZQGOZVOHOW-KOKRQAFDSA-N 0 0 568.795 6.270 1 30 biogenic,in-vitro KKEFRN COC(=O)c1ccc(CO/N=C2\c3ccccc3N(Cc3nc4ccccc4n3CCC(C)C)C2=O)cc1 ZINC000043069492 562645446 /nfs/dbraw/zinc/64/54/46/562645446.db2.gz HFLDGUVTJJPZRS-VEWQFJOQSA-N 0 0 510.594 5.337 1 30 KKEFRN CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl ZINC000043203055 562646932 /nfs/dbraw/zinc/64/69/32/562646932.db2.gz NRRFEKCUWINCSH-UHFFFAOYSA-N 0 0 565.030 6.509 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043226447 562647126 /nfs/dbraw/zinc/64/71/26/562647126.db2.gz HGARKJQPXZREKL-UHFFFAOYSA-O 0 0 507.717 6.594 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC ZINC000043260964 562647284 /nfs/dbraw/zinc/64/72/84/562647284.db2.gz MOFMVLAIGSCMNL-SVBPBHIXSA-N 0 0 542.802 5.326 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)n1cncn1 ZINC000043274079 562647285 /nfs/dbraw/zinc/64/72/85/562647285.db2.gz OPYKMTYFGZSXOX-LJAQVGFWSA-O 0 0 559.797 7.396 1 30 KKEFRN CCCCCCCCC(=O)NCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1 ZINC000043273872 562647303 /nfs/dbraw/zinc/64/73/03/562647303.db2.gz IIBKKTQOMKBYEU-UHFFFAOYSA-N 0 0 565.754 8.790 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285095 562647338 /nfs/dbraw/zinc/64/73/38/562647338.db2.gz AIPSOAWTFQHLGK-YTTGMZPUSA-N 0 0 554.768 9.453 1 30 KKEFRN CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1CCC(=O)OCC ZINC000043300510 562647449 /nfs/dbraw/zinc/64/74/49/562647449.db2.gz ATZGQIXMAWHQQH-UHFFFAOYSA-N 0 0 506.647 6.113 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366027 562648079 /nfs/dbraw/zinc/64/80/79/562648079.db2.gz DQVVTLBQEYIFRI-CLJLJLNGSA-O 0 0 508.701 6.829 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(C(=O)Nc2cccc(C)c2C)c1 ZINC000043381893 562648148 /nfs/dbraw/zinc/64/81/48/562648148.db2.gz UCNGARNRKNAKGS-UHFFFAOYSA-N 0 0 549.800 8.482 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)c1 ZINC000043409223 562648255 /nfs/dbraw/zinc/64/82/55/562648255.db2.gz PAKDKEVKYDTLLS-PMERELPUSA-O 0 0 572.744 7.081 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](OC(C)=O)[C@H](C)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043409231 562648283 /nfs/dbraw/zinc/64/82/83/562648283.db2.gz BSTRQKNRIZOUEG-BDYUSTAISA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2[O-])C(C)=O)cc1C(C)(C)C ZINC000043411607 562648313 /nfs/dbraw/zinc/64/83/13/562648313.db2.gz NRZVSHIWPNIVQN-UHFFFAOYSA-N 0 0 538.773 7.886 1 30 KKEFRN CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC ZINC000043411628 562648352 /nfs/dbraw/zinc/64/83/52/562648352.db2.gz ZJDHNOMEMNFHIF-XMMPIXPASA-O 0 0 538.683 5.782 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H]2COC(C)(C)O2)cc1 ZINC000043422583 562648389 /nfs/dbraw/zinc/64/83/89/562648389.db2.gz BTJDXVRYGHYBCQ-KURZJBFASA-N 0 0 516.763 8.645 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc(OC(F)F)ccc2[nH]1 ZINC000043422846 562648456 /nfs/dbraw/zinc/64/84/56/562648456.db2.gz GVFMUKLWUYYWHU-UHFFFAOYSA-N 0 0 546.768 10.099 1 30 KKEFRN O=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Nc1ccc(CCCc2nn[nH]n2)cc1 ZINC000043443293 562648566 /nfs/dbraw/zinc/64/85/66/562648566.db2.gz HIWNGOWOONZKJL-UHFFFAOYSA-N 0 0 613.325 6.078 1 30 KKEFRN CCCCCCCCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1 ZINC000043443391 562648577 /nfs/dbraw/zinc/64/85/77/562648577.db2.gz APQAAFSQNLMSDJ-UHFFFAOYSA-N 0 0 560.844 10.462 1 30 KKEFRN CCCCCCCCCCCCNC(=O)C[C@@]1(C)[C@@H]([C@@H]2CCc3cc(OC)ccc3C2)CC[C@@H]1OC(C)=O ZINC000043462984 562648605 /nfs/dbraw/zinc/64/86/05/562648605.db2.gz BROWXPPBURXLTE-CMRUAMDZSA-N 0 0 527.790 7.575 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)C[S@@](=O)[C@H]1c1ccccc1 ZINC000043463199 562648645 /nfs/dbraw/zinc/64/86/45/562648645.db2.gz VDJRMDWHBSYFCO-YTWZBVJHSA-N 0 0 504.781 6.654 1 30 KKEFRN 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CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1)CCCC ZINC000049872038 562689709 /nfs/dbraw/zinc/68/97/09/562689709.db2.gz BWFSVTQVKLPNQC-SXBXJLEOSA-N 0 0 521.750 5.325 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000049872517 562690106 /nfs/dbraw/zinc/69/01/06/562690106.db2.gz IENOJZZRNLCRQF-OKJQECNTSA-N 0 0 552.709 5.303 1 30 KKEFRN N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881880 562691261 /nfs/dbraw/zinc/69/12/61/562691261.db2.gz XWHXNBMNAZBIQQ-UHFFFAOYSA-N 0 0 519.371 5.943 1 30 KKEFRN CCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@@H]([C@H](O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000049888738 562691406 /nfs/dbraw/zinc/69/14/06/562691406.db2.gz LSRMQOHHJSQPQG-QPGYFJOOSA-N 0 0 680.879 7.178 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000049888853 562691509 /nfs/dbraw/zinc/69/15/09/562691509.db2.gz ZTHGQCUCHGNHLF-HPVIPREMSA-N 0 0 660.720 7.006 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(=O)c2cccnc2)C[C@@H]1C ZINC000049888847 562691517 /nfs/dbraw/zinc/69/15/17/562691517.db2.gz DWABDRFXVONEBY-VWTZVKLCSA-N 0 0 623.743 5.875 1 30 KKEFRN C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2 ZINC000049898633 562692721 /nfs/dbraw/zinc/69/27/21/562692721.db2.gz NESUAJPAOMXMJC-UHFFFAOYSA-N 0 0 694.751 6.127 1 30 KKEFRN C=C(CC[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000049898895 562693027 /nfs/dbraw/zinc/69/30/27/562693027.db2.gz XLFNYXBDIFFFJX-PAMRNPGQSA-N 0 0 644.890 6.258 1 30 KKEFRN Cc1ccc(CN2CCN(c3cc4c(cc3Cl)CCN4C(=O)Cc3ccc(Cl)c(NC(=O)Nc4cccc(C#N)c4)c3)CC2)cc1 ZINC000049917672 562693738 /nfs/dbraw/zinc/69/37/38/562693738.db2.gz HQRFLLFZTWUQDR-UHFFFAOYSA-N 0 0 653.614 7.272 1 30 KKEFRN CCCC(=O)Nc1ccc(OCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1 ZINC000049917991 562694251 /nfs/dbraw/zinc/69/42/51/562694251.db2.gz KQLOAMVUZDUGDD-UHFFFAOYSA-N 0 0 565.514 7.300 1 30 KKEFRN 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@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049925374 562694697 /nfs/dbraw/zinc/69/46/97/562694697.db2.gz HPTAJJZKJDDMAN-NCYDQFCZSA-N 0 0 568.883 9.119 1 30 KKEFRN CCCCCCCCO[C@@H](c1ccc2c(c1)OCO2)[C@@H](OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC ZINC000049932152 562694769 /nfs/dbraw/zinc/69/47/69/562694769.db2.gz VPDHUARPXMQBPK-IOJBZKPCSA-N 0 0 664.836 8.996 1 30 KKEFRN O=C(Nc1ccc(Cc2nnn(Cc3ccccc3)n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000049938518 562695363 /nfs/dbraw/zinc/69/53/63/562695363.db2.gz YKHCAWFYBKYLDR-UHFFFAOYSA-N 0 0 661.369 6.625 1 30 KKEFRN CC(C)(CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000049942338 562695454 /nfs/dbraw/zinc/69/54/54/562695454.db2.gz QASBRWUYQCIPKZ-UHFFFAOYSA-N 0 0 735.932 8.260 1 30 in-vitro KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@H](NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)[C@H](C)OC(C)(C)C)cc1 ZINC000049947037 562695714 /nfs/dbraw/zinc/69/57/14/562695714.db2.gz IBFQCEVIJDLDJM-AERKGWLFSA-N 0 0 754.918 6.134 1 30 KKEFRN O=C(C=Cc1ccccc1)C=C1N=C(c2ccccc2)N(c2nc3cc(Sc4ccccc4)ccc3[nH]2)C1=O ZINC000051092356 562695852 /nfs/dbraw/zinc/69/58/52/562695852.db2.gz ZXVHHNINDOVVRT-OODLUPFYSA-N 0 0 526.621 6.674 1 30 KKEFRN C[C@H](CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1)[NH+](C)C ZINC000053226532 562696514 /nfs/dbraw/zinc/69/65/14/562696514.db2.gz HFPGCDPLKGDCOD-QGZVFWFLSA-N 0 0 527.556 5.256 1 30 KKEFRN C#CCCCCC(=O)OCCCNc1nc2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000053297675 562697455 /nfs/dbraw/zinc/69/74/55/562697455.db2.gz AOAVJAQOVQJVEB-UHFFFAOYSA-N 0 0 573.778 7.375 1 30 KKEFRN CC[C@@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)C ZINC000058487108 562698124 /nfs/dbraw/zinc/69/81/24/562698124.db2.gz WQCBLXKFVZCHJJ-DENIHFKCSA-N 0 0 638.535 7.254 1 30 KKEFRN CN(C)c1ccc(C[C@H](C(=NOC(=O)Nc2cccc(Cl)c2)C2CCCCC2)C2CCCCC2)cc1 ZINC000058502180 562698308 /nfs/dbraw/zinc/69/83/08/562698308.db2.gz DWUBWQZNMZHJEP-IJVBRLQXSA-N 0 0 510.122 8.330 1 30 KKEFRN COc1ccc([P@](=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 ZINC000058537870 562698747 /nfs/dbraw/zinc/69/87/47/562698747.db2.gz PCAPSCAFNCUGDE-KBBVOBCMSA-N 0 0 542.572 5.372 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NC(CO)(CO)CO)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 ZINC000058581807 562699857 /nfs/dbraw/zinc/69/98/57/562699857.db2.gz GTMDISZHIGCERM-DRSBITMPSA-N 0 0 601.869 5.408 1 30 KKEFRN CC[C@@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCOCC1 ZINC000058582826 562699991 /nfs/dbraw/zinc/69/99/91/562699991.db2.gz WRDVSZUAKIKUPE-DENIHFKCSA-N 0 0 651.534 5.913 1 30 KKEFRN CCCCCCCCCCCCC/C=C\C(=O)N/C=C\c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000059095963 562701745 /nfs/dbraw/zinc/70/17/45/562701745.db2.gz GGZPHYAJMQANDM-JNUMMFPKSA-N 0 0 517.707 5.237 1 30 KKEFRN Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21 ZINC000059769680 562702205 /nfs/dbraw/zinc/70/22/05/562702205.db2.gz BSOYRWMMIWLZGL-UHFFFAOYSA-N 0 0 536.411 7.071 1 30 KKEFRN CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c1ccc(C(F)(F)F)cc1 ZINC000060178904 562702605 /nfs/dbraw/zinc/70/26/05/562702605.db2.gz RNQPSOARQKRIBM-LUOAPIJWSA-N 0 0 569.414 6.697 1 30 KKEFRN C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000060329093 562702867 /nfs/dbraw/zinc/70/28/67/562702867.db2.gz MANSNVFOMQIECA-NVPAJSRCSA-N 0 0 585.542 5.531 1 30 KKEFRN C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(Nc3cccc(/C(N)=N/O)c3)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 ZINC000064361486 562704786 /nfs/dbraw/zinc/70/47/86/562704786.db2.gz ZLNWJUFITYBHTB-YTTGMZPUSA-N 0 0 597.697 5.183 1 30 KKEFRN CCCCCCCCCCCCCCCCn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 ZINC000064409755 562704956 /nfs/dbraw/zinc/70/49/56/562704956.db2.gz SYHIMGGXKUOTHS-XIFFEERXSA-N 0 0 601.831 7.428 1 30 KKEFRN CCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCCC)c(OC)c2)cc1OC ZINC000064426328 562705124 /nfs/dbraw/zinc/70/51/24/562705124.db2.gz KTURVFABRJBUOO-JOBJLJCHSA-N 0 0 508.655 7.097 1 30 KKEFRN CCS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064437137 562705265 /nfs/dbraw/zinc/70/52/65/562705265.db2.gz XZKGHMGVCRTOLI-PEGYQXGSSA-N 0 0 556.679 5.242 1 30 KKEFRN O=C(/C(=C\c1cc([N+](=O)[O-])ccc1F)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000064499239 562706021 /nfs/dbraw/zinc/70/60/21/562706021.db2.gz XLAJOFYHRALSNN-CIAFOILYSA-N 0 0 522.323 5.474 1 30 KKEFRN O=C(/C(=C\c1ccc(Br)c(O)c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503778 562706100 /nfs/dbraw/zinc/70/61/00/562706100.db2.gz UKGLYQUMZIHMRZ-UDWIEESQSA-N 0 0 569.112 7.696 1 30 KKEFRN O=C(/C(=C\c1ccc(Cl)cc1Cl)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503988 562706109 /nfs/dbraw/zinc/70/61/09/562706109.db2.gz MCEDVNDQGHQBES-RGVLZGJSSA-N 0 0 543.107 8.535 1 30 KKEFRN COc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1OC ZINC000064504026 562706148 /nfs/dbraw/zinc/70/61/48/562706148.db2.gz LBLNDXXOXURQSQ-HYARGMPZSA-N 0 0 521.418 5.858 1 30 KKEFRN CON[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)N(C)O)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000064513740 562706496 /nfs/dbraw/zinc/70/64/96/562706496.db2.gz WFFRYDDMEOSCOR-XWEVEMRCSA-N 0 0 528.778 6.334 1 30 KKEFRN COc1cc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)ccc1F ZINC000064516635 562706545 /nfs/dbraw/zinc/70/65/45/562706545.db2.gz NDKOSDMRRNFCMW-FYJGNVAPSA-N 0 0 522.233 7.375 1 30 KKEFRN O=C(/C(=C\c1ccc(Br)c(O)c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064516600 562706556 /nfs/dbraw/zinc/70/65/56/562706556.db2.gz KCJJLLWHRPTTDP-UDWIEESQSA-N 0 0 601.110 6.377 1 30 KKEFRN COc1ccc(S(=O)(=O)/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064516605 562706573 /nfs/dbraw/zinc/70/65/73/562706573.db2.gz DSZPZWHSYIHRQR-TURZUDJPSA-N 0 0 519.018 6.625 1 30 KKEFRN C=CCONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]2C1 ZINC000064527607 562707032 /nfs/dbraw/zinc/70/70/32/562707032.db2.gz ZSIYINVYESEOPV-JOKULHESSA-N 0 0 567.811 7.133 1 30 KKEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000064540004 562707636 /nfs/dbraw/zinc/70/76/36/562707636.db2.gz CGAOFGCVDRGRSC-VABKMULXSA-N 0 0 501.528 5.028 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOCCO[P@@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)nc3N)CO1 ZINC000064540183 562707671 /nfs/dbraw/zinc/70/76/71/562707671.db2.gz RUOVJFVKCPQOBR-DECSIMMDSA-N 0 0 596.754 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540.660 6.563 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(-c4ccnc5cc(Cl)ccc54)nn3)c(OC)c2)c(OC)c1 ZINC000064559122 562708347 /nfs/dbraw/zinc/70/83/47/562708347.db2.gz QYLNCZGRUALTDJ-IPHTWBMMSA-N 0 0 583.044 6.369 1 30 KKEFRN O=C(CCCCC[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)Nc1cccc2cccnc21)NO ZINC000064560174 562708469 /nfs/dbraw/zinc/70/84/69/562708469.db2.gz PZDVCBRFQMCVLP-SANMLTNESA-N 0 0 608.526 6.407 1 30 KKEFRN COc1cccc(OC)c1/C=C(\C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000064564492 562708571 /nfs/dbraw/zinc/70/85/71/562708571.db2.gz LBKPIPIKNQFWCL-HYARGMPZSA-N 0 0 566.267 5.927 1 30 KKEFRN CCCCCCCCCCCCOc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)NO)COC2=O ZINC000064573576 562708728 /nfs/dbraw/zinc/70/87/28/562708728.db2.gz PXDNMQXSFIMYHS-RCCKNPSSSA-N 0 0 503.680 6.748 1 30 KKEFRN COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc3cccc4cccnc43)cc2c1 ZINC000064573193 562708673 /nfs/dbraw/zinc/70/86/73/562708673.db2.gz NVWIWPIFTLQAKM-DCFHFQCYSA-N 0 0 542.636 5.080 1 30 KKEFRN 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562715253 /nfs/dbraw/zinc/71/52/53/562715253.db2.gz XQAGTHUVMXMRDQ-UHFFFAOYSA-N 0 0 510.395 6.665 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 ZINC000066262912 562715524 /nfs/dbraw/zinc/71/55/24/562715524.db2.gz XORWWIDWYLACCJ-ZLHGTEGGSA-N 0 0 628.847 9.625 1 30 KKEFRN CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O ZINC000068078175 562715713 /nfs/dbraw/zinc/71/57/13/562715713.db2.gz IMIUKXZVUAUOBR-WVMCVHTFSA-N 0 0 632.621 5.973 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC/C=C/CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000071294603 562716950 /nfs/dbraw/zinc/71/69/50/562716950.db2.gz IPCIYMFFOWKDAI-OOLZCQGVSA-N 0 0 542.801 6.069 1 30 KKEFRN CC[C@@H]1[C@@H]2c3c(c4ccccc4n(C)c3=O)O[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071294788 562716971 /nfs/dbraw/zinc/71/69/71/562716971.db2.gz YLJXACKJXNJAND-ONRXEWETSA-N 0 0 530.646 5.095 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 ZINC000071296996 562717689 /nfs/dbraw/zinc/71/76/89/562717689.db2.gz DJCNYGKUMISAFT-UHFFFAOYSA-N 0 0 514.582 5.020 1 30 KKEFRN CCCCOC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C[C@H](C#N)[C@@H]1O ZINC000071316711 562717978 /nfs/dbraw/zinc/71/79/78/562717978.db2.gz CFHJWTXICNCSLH-FPZCXZHDSA-N 0 0 551.812 7.277 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1 ZINC000071329552 562718946 /nfs/dbraw/zinc/71/89/46/562718946.db2.gz PSDQGUCHVYAWJP-UHFFFAOYSA-N 0 0 575.709 6.691 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1[N+](=O)[O-] ZINC000071330021 562719081 /nfs/dbraw/zinc/71/90/81/562719081.db2.gz VFQDTGCKXZUTBQ-UHFFFAOYSA-N 0 0 514.582 5.020 1 30 KKEFRN COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000071340424 562719732 /nfs/dbraw/zinc/71/97/32/562719732.db2.gz 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562775131 /nfs/dbraw/zinc/77/51/31/562775131.db2.gz DGDZKQQCSYXYAZ-FRSCHERESA-N 0 0 570.723 5.143 1 30 KKEFRN CCCCCCCCCCc1nnc(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1CC ZINC000095589875 562775144 /nfs/dbraw/zinc/77/51/44/562775144.db2.gz OLJPWHWEBDLFJL-UHFFFAOYSA-N 0 0 525.738 6.506 1 30 KKEFRN CCc1cc2ccccc2nc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095591125 562775501 /nfs/dbraw/zinc/77/55/01/562775501.db2.gz ISLZCEZIOXSPSW-UHFFFAOYSA-N 0 0 670.367 8.455 1 30 KKEFRN Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000095591299 562775579 /nfs/dbraw/zinc/77/55/79/562775579.db2.gz CNWZEGLWLSHLKT-NSQNZTPSSA-N 0 0 571.721 5.904 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCCn1ccnc1C ZINC000095593102 562776129 /nfs/dbraw/zinc/77/61/29/562776129.db2.gz NOKSNBYUVDIRGR-VFIVCBTMSA-N 0 0 596.728 6.482 1 30 KKEFRN 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Cc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1cc(-c2ccc(Br)cc2)nc(N)c1C#N ZINC000103172054 562814910 /nfs/dbraw/zinc/81/49/10/562814910.db2.gz MIMSWPLKJGDYLW-UHFFFAOYSA-N 0 0 506.407 6.793 1 30 KKEFRN N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccccc1 ZINC000103181092 562815252 /nfs/dbraw/zinc/81/52/52/562815252.db2.gz IJNDJTCWPHIKFB-UHFFFAOYSA-N 0 0 522.058 7.578 1 30 KKEFRN COC1=C(OC)C(=O)C(CCCCCCN(C)C(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)=C(C)C1=O ZINC000103181699 562815273 /nfs/dbraw/zinc/81/52/73/562815273.db2.gz AHZRATHNZGOJJY-UHFFFAOYSA-N 0 0 547.692 6.772 1 30 KKEFRN Cc1cc(/N=C2/c3cc([N+](=O)[O-])ccc3N(Cc3ccccc3)C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000103185350 562815367 /nfs/dbraw/zinc/81/53/67/562815367.db2.gz JUCDSNDBHRJRCY-MXNGAVTRSA-N 0 0 550.958 6.025 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2ccccc2nc1Cl ZINC000103189767 562815634 /nfs/dbraw/zinc/81/56/34/562815634.db2.gz VXSBHNYNQBCPNE-HSZRJFAPSA-N 0 0 551.474 6.345 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103191615 562815703 /nfs/dbraw/zinc/81/57/03/562815703.db2.gz YTBMJQNXKMVMMD-XMMPIXPASA-N 0 0 547.055 5.700 1 30 KKEFRN C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(C#N)cc4)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)C1 ZINC000103197478 562815931 /nfs/dbraw/zinc/81/59/31/562815931.db2.gz GBXVJRRBHVESPR-NEWJYFPISA-N 0 0 552.727 5.425 1 30 KKEFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(C#N)cc5s4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103198643 562815987 /nfs/dbraw/zinc/81/59/87/562815987.db2.gz XKMMRMCFRLUVIG-ODAXIHTASA-N 0 0 609.804 6.035 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1ccccc1C(=O)/C=C/c1ccc(Br)cc1 ZINC000103200503 562816079 /nfs/dbraw/zinc/81/60/79/562816079.db2.gz QSFKWEXJDSHVDZ-POKWAZPYSA-N 0 0 507.380 6.085 1 30 KKEFRN O=C(NC(=O)N(SNc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F ZINC000103201848 562816120 /nfs/dbraw/zinc/81/61/20/562816120.db2.gz GFCNYOIDPOPWHG-UHFFFAOYSA-N 0 0 567.414 6.794 1 30 KKEFRN CC(C)(C)OC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103202117 562816147 /nfs/dbraw/zinc/81/61/47/562816147.db2.gz LUFCKPDWZGYYAH-UHFFFAOYSA-N 0 0 507.690 5.304 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)NC5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000103211099 562816673 /nfs/dbraw/zinc/81/66/73/562816673.db2.gz XZHZCIVKJFKTTB-LNMYLYHNSA-N 0 0 638.871 7.727 1 30 KKEFRN Cc1nn(-c2ccc(C)cc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1c(C)nn(-c2ccc(Cl)cc2)c1Cl ZINC000103212433 562816783 /nfs/dbraw/zinc/81/67/83/562816783.db2.gz AICSJAIMJLZFIG-MHDJOFBISA-N 0 0 580.516 8.131 1 30 KKEFRN CC1(C)CCC2=C(C1=O)C(c1ccc(C3C4=C(CCC(C)(C)C4=O)OC4=C3C(=O)C(C)(C)CC4)cc1)C1=C(CCC(C)(C)C1=O)O2 ZINC000103215089 562817022 /nfs/dbraw/zinc/81/70/22/562817022.db2.gz PNXFJTCYXBXBPF-UHFFFAOYSA-N 0 0 622.802 8.487 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000103215527 562817078 /nfs/dbraw/zinc/81/70/78/562817078.db2.gz QTXGUZKYOFYWML-UHFFFAOYSA-N 0 0 518.116 6.929 1 30 KKEFRN COc1ccc2[nH]cc(CCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4cc(=O)n(C)c5ccccc45)n3)c2c1 ZINC000103215696 562817098 /nfs/dbraw/zinc/81/70/98/562817098.db2.gz ROACVFQLPHPLCE-UHFFFAOYSA-N 0 0 558.602 5.276 1 30 KKEFRN CCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@H](OC)C(Cl)(Cl)Cl ZINC000103216329 562817148 /nfs/dbraw/zinc/81/71/48/562817148.db2.gz IQHZDDWNKYHVMU-CQSZACIVSA-N 0 0 542.625 6.936 1 30 KKEFRN CCO[C@H](Nc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103217731 562817245 /nfs/dbraw/zinc/81/72/45/562817245.db2.gz DYFGTVZYSXMMKT-AWEZNQCLSA-N 0 0 542.625 6.936 1 30 KKEFRN C[C@H](Oc1cccc(Cl)c1)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103220910 562817449 /nfs/dbraw/zinc/81/74/49/562817449.db2.gz XTAUCWLXXWTFLH-LBPRGKRZSA-N 0 0 562.169 7.083 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000103222217 562817481 /nfs/dbraw/zinc/81/74/81/562817481.db2.gz LANZSEKPJMBUIN-CIWDHGNMSA-N 0 0 507.380 6.085 1 30 KKEFRN C[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103222686 562817501 /nfs/dbraw/zinc/81/75/01/562817501.db2.gz NWGNGKFTCKHHON-LBPRGKRZSA-N 0 0 572.721 6.338 1 30 KKEFRN C=C(CO)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC ZINC000103242520 562819605 /nfs/dbraw/zinc/81/96/05/562819605.db2.gz AUCILUVTQCHJER-GVEJJQTFSA-N 0 0 504.752 6.062 1 30 KKEFRN CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1 ZINC000103250628 562820274 /nfs/dbraw/zinc/82/02/74/562820274.db2.gz SCBRZJLDCOOJMH-UHFFFAOYSA-N 0 0 521.602 6.362 1 30 KKEFRN Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000103251476 562820333 /nfs/dbraw/zinc/82/03/33/562820333.db2.gz HGQXRWJAYCYTPR-UHFFFAOYSA-N 0 0 596.757 6.289 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C(=O)[C@H]3[C@@](C)(CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]43C)[C@]1(C)CC2 ZINC000103257599 562820944 /nfs/dbraw/zinc/82/09/44/562820944.db2.gz DNMWMVUSFHKTGM-NRJHGTNASA-N 0 0 542.757 6.958 1 30 KKEFRN C=CCn1c(C)nc2cc(Nc3nc(Nc4ccc5nc(C)n(CC=C)c5c4)nc4ccccc43)ccc21 ZINC000103260281 562821130 /nfs/dbraw/zinc/82/11/30/562821130.db2.gz WKDACMAZEJNPMW-UHFFFAOYSA-N 0 0 500.610 6.805 1 30 KKEFRN C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4CC4)cc3n2-c2ccc(F)cn2)nc1)C(F)(F)F ZINC000103268865 562822705 /nfs/dbraw/zinc/82/27/05/562822705.db2.gz KCDFVKMGKPLKBH-ZDUSSCGKSA-N 0 0 547.509 5.344 1 30 KKEFRN Fc1cccc(-c2nc3cnn(Cc4cn(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)cc-3n2)c1F ZINC000103268831 562822715 /nfs/dbraw/zinc/82/27/15/562822715.db2.gz ABHFMOUXUSSBBF-UHFFFAOYSA-N 0 0 524.375 5.995 1 30 KKEFRN CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000103277612 562823287 /nfs/dbraw/zinc/82/32/87/562823287.db2.gz ROVDAGBBSKTPKB-UHFFFAOYSA-N 0 0 525.082 5.298 1 30 KKEFRN CCCCCCCCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000103277715 562823339 /nfs/dbraw/zinc/82/33/39/562823339.db2.gz IRWFCXXDPQKPOO-QFMPWRQOSA-N 0 0 513.678 7.364 1 30 KKEFRN Cc1c(-c2csc(/N=C3\S/C(=C\c4ccco4)C(=O)N3c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C ZINC000103281758 562823615 /nfs/dbraw/zinc/82/36/15/562823615.db2.gz MMYDPDANVNNNED-AFGBDYRGSA-N 0 0 539.642 6.010 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000104052436 562825088 /nfs/dbraw/zinc/82/50/88/562825088.db2.gz PHEDXBVPIONUQT-CUIWAZBMSA-N 0 0 616.836 5.753 1 30 KKEFRN CC(=O)ON(C(C)=O)[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]2OC3(CCCC3)O[C@@H]21 ZINC000105507198 562825346 /nfs/dbraw/zinc/82/53/46/562825346.db2.gz IYJIMVRWDNMAIH-UJOGNLFBSA-N 0 0 557.643 5.101 1 30 KKEFRN CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)c1ccccc1OC(C)=O ZINC000111443405 562825460 /nfs/dbraw/zinc/82/54/60/562825460.db2.gz XYOVJZNSNDHZKJ-UHFFFAOYSA-N 0 0 562.744 7.505 1 30 KKEFRN C/C(=N\Oc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1CC1CC1)C(F)(F)F ZINC000113479959 562826531 /nfs/dbraw/zinc/82/65/31/562826531.db2.gz KQRZIAMYGOGXSN-DVKFUYPJSA-N 0 0 504.475 5.611 1 30 KKEFRN CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000113829211 562826756 /nfs/dbraw/zinc/82/67/56/562826756.db2.gz HYAGGHWWMQKQAA-FQEVSTJZSA-N 0 0 522.571 5.274 1 30 KKEFRN O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)[C@@H]1CC1(F)F ZINC000114407002 562828236 /nfs/dbraw/zinc/82/82/36/562828236.db2.gz PJKYSTOASGECRI-QFIPXVFZSA-N 0 0 559.453 6.784 1 30 KKEFRN COc1cccc(-c2cccc3c2CC[C@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@@H](O)C(F)(F)F)c1 ZINC000116683388 562829478 /nfs/dbraw/zinc/82/94/78/562829478.db2.gz MCSBRXMJQSHZOA-ISKFKSNPSA-N 0 0 543.479 7.016 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2C[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000117674813 562829800 /nfs/dbraw/zinc/82/98/00/562829800.db2.gz CAHGELRDKXVTKA-RPBOFIJWSA-N 0 0 616.578 5.604 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3c(ccc(F)c3F)[nH]2)o1 ZINC000118041750 562830089 /nfs/dbraw/zinc/83/00/89/562830089.db2.gz HIJNIPAQZUMXON-GOSISDBHSA-N 0 0 510.522 5.655 1 30 KKEFRN Cc1c(Cc2cccc(C#N)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21 ZINC000118092613 562830104 /nfs/dbraw/zinc/83/01/04/562830104.db2.gz MSJJNRAQIJHOSR-UHFFFAOYSA-N 0 0 525.603 5.945 1 30 KKEFRN Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2nc(C#N)c(N3CCOCC3)cc21 ZINC000118093473 562830120 /nfs/dbraw/zinc/83/01/20/562830120.db2.gz HRDKUMNGKPJEIL-UHFFFAOYSA-N 0 0 536.611 5.048 1 30 KKEFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ON=C2CCCC2)s1 ZINC000118250060 562830226 /nfs/dbraw/zinc/83/02/26/562830226.db2.gz XDYCNZCVBNZQBA-FEWXOWJYSA-N 0 0 509.594 6.095 1 30 KKEFRN CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1 ZINC000118791203 562830622 /nfs/dbraw/zinc/83/06/22/562830622.db2.gz WPGIFTVVEKGIGJ-UHFFFAOYSA-N 0 0 550.530 5.864 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)/C(=N/NC(=S)NC1CCCCC1)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000118921315 562830937 /nfs/dbraw/zinc/83/09/37/562830937.db2.gz UBFJPGYDLWMCCQ-SBSJNWPBSA-N 0 0 599.970 8.802 1 30 KKEFRN CCCCCCCC[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC ZINC000137089600 562831350 /nfs/dbraw/zinc/83/13/50/562831350.db2.gz CGMRXYBWIMZXSB-KEOOTSPTSA-N 0 0 527.791 5.319 1 30 KKEFRN 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)N1CC[NH2+]CC1 ZINC000139783579 562832764 /nfs/dbraw/zinc/83/27/64/562832764.db2.gz SZYRPYKICPTEKS-BNWOMLOISA-N 0 0 580.854 6.187 1 30 KKEFRN N#Cc1ccc(NC(=O)[C@](O)(Cc2ccc(C(F)(F)F)cc2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F ZINC000140087641 562832874 /nfs/dbraw/zinc/83/28/74/562832874.db2.gz UWXNBDFGZVUWMH-QHCPKHFHSA-N 0 0 574.474 5.121 1 30 KKEFRN C=CCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1 ZINC000139998683 562832888 /nfs/dbraw/zinc/83/28/88/562832888.db2.gz OMFUKTXBDFLJRM-IMSROMNESA-N 0 0 595.737 6.108 1 30 KKEFRN N#Cc1cccc(NC(=O)N2CCC[C@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1 ZINC000141656470 562833665 /nfs/dbraw/zinc/83/36/65/562833665.db2.gz UCTQRRUEQFDAMT-NDEPHWFRSA-N 0 0 562.699 6.194 1 30 KKEFRN CN1CCc2nc(NC(=O)c3cccc([C@@H]4CCCCN4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1 ZINC000141660512 562833711 /nfs/dbraw/zinc/83/37/11/562833711.db2.gz OWROBIRVEFXYNI-QHCPKHFHSA-N 0 0 500.628 5.014 1 30 KKEFRN CC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000141746243 562833790 /nfs/dbraw/zinc/83/37/90/562833790.db2.gz JBCZOCJPZBVERT-SZPZYZBQSA-N 0 0 556.696 6.888 1 30 KKEFRN CCCCCCCC(=O)O[C@@H]1[C@H](OCCO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC ZINC000143099557 562834627 /nfs/dbraw/zinc/83/46/27/562834627.db2.gz RZWHHCDHOWAFPO-PMILWJPQSA-N 0 0 644.843 6.100 1 30 KKEFRN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc21 ZINC000148193233 562840520 /nfs/dbraw/zinc/84/05/20/562840520.db2.gz RVGRQGRSMJCSLC-HXUWFJFHSA-N 0 0 510.577 5.074 1 30 KKEFRN Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCCC3)nc21 ZINC000148226692 562840622 /nfs/dbraw/zinc/84/06/22/562840622.db2.gz KXHWWQADILJWHL-UHFFFAOYSA-N 0 0 518.503 5.215 1 30 KKEFRN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(NCc3ccccc3)nc21 ZINC000148292982 562840903 /nfs/dbraw/zinc/84/09/03/562840903.db2.gz FHDYBACPTCUZHC-UHFFFAOYSA-N 0 0 528.620 6.137 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(=O)c2ccccc2nc1/C=C/c1ccc(O)cc1 ZINC000149547791 562842674 /nfs/dbraw/zinc/84/26/74/562842674.db2.gz NQNRVMITLMJNQR-CJLVFECKSA-N 0 0 510.637 7.267 1 30 KKEFRN Cc1ccc(NC(=O)c2ccc(NC(C)C)nc2)c(C)c1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150187519 562842963 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/nfs/dbraw/zinc/85/42/06/562854206.db2.gz MASKISXUPRCMJZ-CJSFGEJJSA-N 0 0 518.694 6.567 1 30 KKEFRN CC(C)C1C(=O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(=O)C(C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C ZINC000169309057 562854217 /nfs/dbraw/zinc/85/42/17/562854217.db2.gz NETLEACGIWNKDI-NRBLOWOGSA-N 0 0 658.832 6.594 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310096 562854639 /nfs/dbraw/zinc/85/46/39/562854639.db2.gz TXSSCSFNUZUBDX-NDEPHWFRSA-N 0 0 562.674 5.347 1 30 KKEFRN Cn1ccc2cc(/C=C/C(=O)c3ccc(OS(=O)(=O)c4cc(F)cc(F)c4)c4c3OC(C)(C)C=C4)ccc21 ZINC000169311873 562855231 /nfs/dbraw/zinc/85/52/31/562855231.db2.gz LHJDXZYPLORWCV-VMPITWQZSA-N 0 0 535.568 6.305 1 30 KKEFRN COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312874 562855480 /nfs/dbraw/zinc/85/54/80/562855480.db2.gz LBVILKRWFFRJCT-JIMGHXBBSA-N 0 0 606.789 5.084 1 30 KKEFRN COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccc(C(C)(C)C)cc3)cc2C)cc1O ZINC000169321504 562856673 /nfs/dbraw/zinc/85/66/73/562856673.db2.gz ZBINIXILONNYSF-LTGZKZEYSA-N 0 0 540.663 7.276 1 30 KKEFRN COc1ccc2cc(C#Cc3ccc(-n4c(/C=C/c5ccnc6ccccc56)nc5ccccc5c4=O)c(C)c3)ccc2c1 ZINC000169321529 562856692 /nfs/dbraw/zinc/85/66/92/562856692.db2.gz ZFZYWRMMHPZHJX-LVZFUZTISA-N 0 0 569.664 7.974 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(=O)c2ccccc2nc1/C=C/c1ccc(Cl)cc1 ZINC000169321500 562856695 /nfs/dbraw/zinc/85/66/95/562856695.db2.gz DCCREWVWHGWLPF-CJLVFECKSA-N 0 0 529.083 8.215 1 30 KKEFRN O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OCc2ccc(I)cc2)cc1 ZINC000169322197 562856786 /nfs/dbraw/zinc/85/67/86/562856786.db2.gz PECONRBJSIHJNL-ACFHMISVSA-N 0 0 500.763 6.819 1 30 KKEFRN Cc1ccc(S(=O)(=O)N2C/C(=C\c3cc(F)cc(F)c3)C(=O)/C(=C/c3cc(F)cc(F)c3)C2)cc1 ZINC000169322742 562856858 /nfs/dbraw/zinc/85/68/58/562856858.db2.gz VEOCDYGHNCQFKS-UPICDLATSA-N 0 0 501.501 5.292 1 30 KKEFRN CC[NH+](CC)CCOc1ccc(C)c(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)c1 ZINC000169324007 562857243 /nfs/dbraw/zinc/85/72/43/562857243.db2.gz JPGKIVLPBZXCEB-KEIPNQJHSA-N 0 0 564.683 6.251 1 30 KKEFRN Cc1cn(-c2c(-c3cc(-c4ccc(Br)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 ZINC000169327779 562858157 /nfs/dbraw/zinc/85/81/57/562858157.db2.gz FCYRCMZMFCEYIR-UHFFFAOYSA-N 0 0 510.399 5.620 1 30 KKEFRN N#CCCSC1=N[C@H](c2cc3cc(Cl)ccc3nc2Cl)C=C(c2ccc(Br)cc2)N1 ZINC000169328353 562858328 /nfs/dbraw/zinc/85/83/28/562858328.db2.gz RPYPZCHFPQFPQV-FQEVSTJZSA-N 0 0 518.267 6.992 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/NC(N)=S)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000169332431 562859176 /nfs/dbraw/zinc/85/91/76/562859176.db2.gz WQHIFKHXINKXQU-NFBAPTAYSA-N 0 0 633.943 7.692 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(Br)cc(C(=O)OC)cc1[N+](=O)[O-] ZINC000169344175 562861303 /nfs/dbraw/zinc/86/13/03/562861303.db2.gz NJZFOOZJMWYHME-UHFFFAOYSA-N 0 0 500.474 8.004 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000169343738 562861225 /nfs/dbraw/zinc/86/12/25/562861225.db2.gz VETGTNFMJYPAKE-RKVKURJASA-N 0 0 521.720 7.054 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C[C@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000169343844 562861280 /nfs/dbraw/zinc/86/12/80/562861280.db2.gz MOSWJCBKXGNCIG-BHMJKVIQSA-N 0 0 520.798 7.287 1 30 KKEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N\OC(=O)CCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@H]12 ZINC000169345291 562861606 /nfs/dbraw/zinc/86/16/06/562861606.db2.gz RSFMFXXBSYNBAN-JOOYHGPBSA-N 0 0 743.876 5.498 1 30 KKEFRN Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nn(C(C)C)c(=O)n21 ZINC000169346550 562861816 /nfs/dbraw/zinc/86/18/16/562861816.db2.gz WTKXOYGQRKUJPT-UHFFFAOYSA-N 0 0 578.982 5.868 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H]2C[C@@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169347880 562862093 /nfs/dbraw/zinc/86/20/93/562862093.db2.gz HLCMPDUQSNESOJ-ANGMPHQKSA-N 0 0 621.615 9.860 1 30 KKEFRN CC(C)Oc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000169349430 562862533 /nfs/dbraw/zinc/86/25/33/562862533.db2.gz ZZVXQCTUOUEHOG-NHRFMIRVSA-N 0 0 677.561 8.826 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1 ZINC000169349676 562862709 /nfs/dbraw/zinc/86/27/09/562862709.db2.gz BIHOXSFRMNVXGX-IIMAJNMQSA-N 0 0 619.481 8.039 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3cccc(OC)c3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353321 562863471 /nfs/dbraw/zinc/86/34/71/562863471.db2.gz XXKHGKAMMZSMBB-OQWUGUKPSA-N 0 0 627.829 5.798 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C=O)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2CC1(C)C ZINC000169359242 562864051 /nfs/dbraw/zinc/86/40/51/562864051.db2.gz 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C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)OC)cc5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217583555 562877621 /nfs/dbraw/zinc/87/76/21/562877621.db2.gz OZOANGRWDJQHKF-BCRBLDSWSA-N 0 0 726.834 5.074 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NC3CC(F)(F)C3)cc2nc1Nc1c(Cl)ccc(CNC(=O)[C@](C)(O)C(F)(F)F)c1Cl ZINC000218690135 562877952 /nfs/dbraw/zinc/87/79/52/562877952.db2.gz WKOYCYOBMPPCRY-MHZLTWQESA-N 0 0 745.499 6.859 1 30 KKEFRN Cc1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(C(F)(F)F)c3)c2C#N)cc1 ZINC000222143360 562879751 /nfs/dbraw/zinc/87/97/51/562879751.db2.gz YEQNUHCFWUDZRO-UHFFFAOYSA-N 0 0 644.643 5.713 1 30 KKEFRN Cc1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(Cl)c3)c2C#N)cc1 ZINC000222137047 562879758 /nfs/dbraw/zinc/87/97/58/562879758.db2.gz GEYGXYDGQOFBGF-UHFFFAOYSA-N 0 0 611.091 5.348 1 30 KKEFRN COCCOCCNC(=O)O[C@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000224040164 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CC(C)c1ccc2c(c1)/C(=N\O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3F)CCC[C@]21C ZINC000299827954 562884301 /nfs/dbraw/zinc/88/43/01/562884301.db2.gz PFNLLSPSVJIFOG-OZVICKBXSA-N 0 0 569.721 6.961 1 30 KKEFRN COc1cc(/C=C2\CN(C(=O)c3cc(/C=C/[C@@H]4C(C)=CCCC4(C)C)on3)C/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000299828603 562884497 /nfs/dbraw/zinc/88/44/97/562884497.db2.gz QSCCQUQPZHVHLB-ONLNLUMXSA-N 0 0 790.957 10.438 1 30 KKEFRN COc1cc(/C=C2\CN(C(=O)c3cc(/C=C/[C@H]4C(C)=CCCC4(C)C)on3)C/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000299828578 562884525 /nfs/dbraw/zinc/88/45/25/562884525.db2.gz QSCCQUQPZHVHLB-DUYYJOMPSA-N 0 0 790.957 10.438 1 30 KKEFRN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@H](Cc2cccc3ccccc32)C(=O)O1 ZINC000299829158 562884742 /nfs/dbraw/zinc/88/47/42/562884742.db2.gz ZFVHIQITBVUBIW-OCYYKWRHSA-N 0 0 720.983 6.774 1 30 KKEFRN Cc1ncc([N+](=O)[O-])n1CCOc1cccc(CN=Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1 ZINC000299830640 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CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C ZINC000085645994 565168875 /nfs/dbraw/zinc/16/88/75/565168875.db2.gz JQTHPXTZPDJGLO-HKXQRBIHSA-N 0 0 650.853 6.267 1 30 biogenic,in-vitro KKEFRN C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)CCCCCCCCCCC ZINC000095817182 565174573 /nfs/dbraw/zinc/17/45/73/565174573.db2.gz IUQSRGRDMTVYQY-JEUQHNONSA-N 0 0 628.847 5.919 1 30 biogenic,in-vitro KKEFRN CO[C@@H]1CC(C)(C)C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C1C(C)=O ZINC000095913540 565183361 /nfs/dbraw/zinc/18/33/61/565183361.db2.gz OHYNHLRYKMFKFM-ZVJHIPBXSA-N 0 0 614.911 9.816 1 30 biogenic,in-vitro KKEFRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1 ZINC000150338813 571457185 /nfs/dbraw/zinc/45/71/85/571457185.db2.gz XOHVXTSZCPGRLC-HJCKZFGESA-N 0 0 742.777 5.323 2 30 KKEFRN C/C(=C\[C@@H]1CC(C)=CC(=O)O1)CCC[C@H]1CC[C@@](CCC/C(C)=C/[C@@H]2CC(C)=CC(=O)O2)(C2=CC(=O)C(C)(C)O2)C2=C1OC(C)(C)C2=O ZINC000208937772 571575294 /nfs/dbraw/zinc/57/52/94/571575294.db2.gz ZFQFRRMVMSIOAK-RVZIAXNASA-N 0 0 660.848 8.033 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840736 571745523 /nfs/dbraw/zinc/74/55/23/571745523.db2.gz HEQMDGOBDIGJOC-XMMPIXPASA-N 0 0 509.665 6.025 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C(=O)[C@@]1(C)CC(=O)CC1(C)C ZINC000085882777 571790966 /nfs/dbraw/zinc/79/09/66/571790966.db2.gz UUXLNVZUEHNBBR-KGWAVHHISA-N 0 0 566.870 11.044 1 30 endogenous,in-man KKEFRN CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C(=O)C(C)(C)CCCC(C)=O ZINC000085882899 571791001 /nfs/dbraw/zinc/79/10/01/571791001.db2.gz UQKVQNUNGXYNOJ-KQXPAGOKSA-N 0 0 600.884 10.262 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C(=O)[C@]1(C)CC(=O)CC1(C)C ZINC000085882774 571791040 /nfs/dbraw/zinc/79/10/40/571791040.db2.gz UUXLNVZUEHNBBR-SCRVARNESA-N 0 0 566.870 11.044 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC ZINC000095625412 571799646 /nfs/dbraw/zinc/79/96/46/571799646.db2.gz DESUVRHQMMZLDU-PEXQQLEQSA-N 0 0 524.827 9.002 1 30 endogenous,in-man KKEFRN CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@@H](O)[C@@]12C=O ZINC000100777756 571825051 /nfs/dbraw/zinc/82/50/51/571825051.db2.gz RVLOLIBRTUMCPC-LJGRKZSKSA-N 0 0 514.747 5.860 1 30 endogenous,in-man KKEFRN CC(=O)O[C@@H]1C[C@@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@@H](O)[C@@]12C=O ZINC000100777752 571825136 /nfs/dbraw/zinc/82/51/36/571825136.db2.gz RVLOLIBRTUMCPC-AVXSHIDWSA-N 0 0 514.747 5.860 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000100784909 571842262 /nfs/dbraw/zinc/84/22/62/571842262.db2.gz JXOBLOUJGKKGGQ-QHHPHQTESA-N 0 0 558.844 9.276 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499271 571863749 /nfs/dbraw/zinc/86/37/49/571863749.db2.gz YDFMRHVTUVJMHS-IUYPASMRSA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C)O2 ZINC000150351616 574049003 /nfs/dbraw/zinc/04/90/03/574049003.db2.gz FJSKSYVNULWVAZ-VCODMIFISA-N 0 0 729.878 6.293 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000040164433 574411013 /nfs/dbraw/zinc/41/10/13/574411013.db2.gz OABQIJAIRYEICK-AJPFOCGESA-N 0 0 566.870 10.612 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000085836016 574411378 /nfs/dbraw/zinc/41/13/78/574411378.db2.gz ZEXQVPRPMQVOFT-GHIQLMQGSA-N 0 0 600.884 8.160 1 30 endogenous,in-man KKEFRN C=C1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085882877 574411498 /nfs/dbraw/zinc/41/14/98/574411498.db2.gz DARXCJZXRPHHRN-QLYUCYIDSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000100777008 574412056 /nfs/dbraw/zinc/41/20/56/574412056.db2.gz TWTPPPZIWNGQCQ-PZGHBXJUSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@@]23C[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C3=O ZINC000100777211 574412103 /nfs/dbraw/zinc/41/21/03/574412103.db2.gz SUOQGZCCNGMYHT-IAVULBKQSA-N 0 0 552.796 7.635 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100780204 574412230 /nfs/dbraw/zinc/41/22/30/574412230.db2.gz VYIRVAXUEZSDNC-VEGVHNGXSA-N 0 0 584.885 9.806 1 30 endogenous,in-man KKEFRN CC(=C\C=C/C=C/C=C(/C)C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C1\C=C(/C=C/[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(=O)O1 ZINC000100781219 574412235 /nfs/dbraw/zinc/41/22/35/574412235.db2.gz NKLWCOIOKXMOKC-ODDSOOCXSA-N 0 0 588.785 6.079 1 30 endogenous,in-man KKEFRN CCCCCCC[C@@H](O)[C@@H](O)CCCCC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781640 574412361 /nfs/dbraw/zinc/41/23/61/574412361.db2.gz ZJOXRHQHOYSIEO-MLHHGAHBSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN CCCCCCC[C@H](O)[C@@H](O)CCCCC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781641 574412366 /nfs/dbraw/zinc/41/23/66/574412366.db2.gz ZJOXRHQHOYSIEO-OJQQRMFOSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)[C@H](O)[C@H](O)CC1(C)C ZINC000100783832 574412490 /nfs/dbraw/zinc/41/24/90/574412490.db2.gz DNKQGUYVWUAYIE-SEQCTPCLSA-N 0 0 598.868 8.697 1 30 endogenous,in-man KKEFRN CCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000138494822 574412756 /nfs/dbraw/zinc/41/27/56/574412756.db2.gz WYLPUBYVBIPLKH-CSOBEOEMSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257416397 574412954 /nfs/dbraw/zinc/41/29/54/574412954.db2.gz FKZKAGYCKXYXKP-QDKGXOQISA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499273 574413033 /nfs/dbraw/zinc/41/30/33/574413033.db2.gz YDFMRHVTUVJMHS-XNQIINPOSA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499270 574413043 /nfs/dbraw/zinc/41/30/43/574413043.db2.gz YDFMRHVTUVJMHS-AACBUXFISA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN CCCCCCCCCCC[C@@H](C)CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148628 717125727 /nfs/dbraw/zinc/12/57/27/717125727.db2.gz FYIGNEKYKBVZFA-VSGBNLITSA-O 0 0 538.771 7.365 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](COC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043677249 717129437 /nfs/dbraw/zinc/12/94/37/717129437.db2.gz WDKVCIUTMJTUAM-AREMUKBSSA-O 0 0 510.717 6.587 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC ZINC000059061177 717131086 /nfs/dbraw/zinc/13/10/86/717131086.db2.gz RBJYEKYJPBLOJX-MUUNZHRXSA-O 0 0 594.791 7.343 1 30 in-vitro KKEFRN CCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)C(F)(F)C(=O)CCCCCCC ZINC000089469728 717137795 /nfs/dbraw/zinc/13/77/95/717137795.db2.gz WCDXHVORDMEIKM-HSZRJFAPSA-O 0 0 530.654 6.384 1 30 KKEFRN C=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188390 717145511 /nfs/dbraw/zinc/14/55/11/717145511.db2.gz SOZUKXUDKQAUFE-HHHXNRCGSA-O 0 0 578.748 6.729 1 30 KKEFRN CC[C@H](C)C1C(=O)[N+]2(OC)Oc3ccc(-c4c(O)c(O)c(-c5ccc(O)cc5)c(OC(C)=O)c4OC(C)=O)cc3O[C@]2([C@@H](C)CC)C(=O)N1[O-] ZINC000238788649 717163492 /nfs/dbraw/zinc/16/34/92/717163492.db2.gz DCAXTZDMFFMVMH-WVVBHBOESA-O 0 0 695.698 5.799 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@H](C[N+](C)(C)C)c1ccccc1)OC(C)=O ZINC000257833694 717178529 /nfs/dbraw/zinc/17/85/29/717178529.db2.gz JJGKESPWQHOCMM-ROJLCIKYSA-O 0 0 600.798 7.997 1 30 KKEFRN C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@]1(C)[C@H](CC=O)[C@@]1(C)C2=C(C)[C@H](c4ccoc4)C[C@H]2O[C@H]31 ZINC000070457477 291885594 /nfs/dbraw/zinc/88/55/94/291885594.db2.gz XJWBUPPOPBKVSY-PHXLDJLSSA-N 0 0 566.691 5.317 1 30 biogenic,in-vitro KKEFRN C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OCC)O[C@H]3OC(C)=O ZINC000084153883 291891933 /nfs/dbraw/zinc/89/19/33/291891933.db2.gz GKLSGDUPRKXVGF-UOSQSQJASA-N 0 0 590.798 6.154 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@H]3CCC(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O)C3(C)C ZINC000095913592 291894926 /nfs/dbraw/zinc/89/49/26/291894926.db2.gz XSNZODBGANMWBE-ZXJADXNOSA-N 0 0 604.737 5.020 1 30 biogenic,in-vitro KKEFRN C=CCc1ccc(Oc2cc(CC=C)c3c(c2O)O[C@@H](CO)[C@H]3c2ccc(O)c(-c3cc(CC)ccc3O)c2)cc1 ZINC000085511938 291897754 /nfs/dbraw/zinc/89/77/54/291897754.db2.gz BTGQMFVQLXEVCP-AJQTZOPKSA-N 0 0 550.651 7.167 1 30 biogenic,in-vitro KKEFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C ZINC000085504706 291916299 /nfs/dbraw/zinc/91/62/99/291916299.db2.gz QXNWZXMBUKUYMD-ASDMAQNCSA-N 0 0 550.871 11.785 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC(=O)c4cc[nH]c4CC#Cc4cc5c(cc43)CCN[C@H]5N)c2)c1 ZINC000085629729 291922238 /nfs/dbraw/zinc/92/22/38/291922238.db2.gz DRMPSXHCQXQGNI-GSVQZYIDSA-N 0 0 684.857 6.887 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(COC(=O)[C@@H](C)C(C)C)=C[C@@H](C4=O)[C@@H]1C2(C)C ZINC000085645948 291923883 /nfs/dbraw/zinc/92/38/83/291923883.db2.gz YRBORMWOMVVXBU-HMKDRUKZSA-N 0 0 644.890 6.245 1 30 biogenic,in-vitro KKEFRN CCCCC[C@@H]1C(=O)C[C@H](c2ccc(O)c(OC)c2)[C@@H](Cc2ccccc2)C#CC[C@@H](C2(c3ccc(O)c(O)c3)CCCC2)[C@H]1O ZINC000085626163 291929496 /nfs/dbraw/zinc/92/94/96/291929496.db2.gz MHSYTAIWGXLQAO-XQECNAMFSA-N 0 0 624.818 7.806 1 30 biogenic,in-vitro KKEFRN 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]3[C@@](C)(CO)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000033832688 291957745 /nfs/dbraw/zinc/95/77/45/291957745.db2.gz XUYKSQAOCYIBAB-SYKXBTKPSA-N 0 0 500.720 5.473 1 30 biogenic,in-vitro KKEFRN COC(=O)[C@@]12C(=O)C=C([C@@H]3CC[C@H](OC(=O)c4ccc(Br)cc4)C4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)[C@@H](C)[C@]1(C)CC[C@H]2C ZINC000095909807 291957901 /nfs/dbraw/zinc/95/79/01/291957901.db2.gz RBQAPWULZNKMRX-RADWYKJUSA-N 0 0 723.701 7.236 1 30 biogenic,in-vitro KKEFRN C=CC(C)(C)n1cc(C2=C3OC(=O)C(c4cn(C(C)(C)C=C)c5ccccc45)=C3OC2=O)c2ccccc21 ZINC000001645958 561678323 /nfs/dbraw/zinc/67/83/23/561678323.db2.gz IRJGMAFRZLADJC-UHFFFAOYSA-N 0 0 504.586 6.674 1 30 KKEFRN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(/N=C3/c4cc(Cl)ccc4N(CN4CCCCC4)C3=O)n2)cc1 ZINC000001658387 561678943 /nfs/dbraw/zinc/67/89/43/561678943.db2.gz UJNIYUFIVZLPJN-JTHRFTPNSA-N 0 0 556.497 7.337 1 30 KKEFRN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)[C@@]3(C)CC[C@H]2C1(C)C ZINC000001858421 561679628 /nfs/dbraw/zinc/67/96/28/561679628.db2.gz FXUTZQWZMMBKRZ-GGFYILIVSA-N 0 0 506.683 6.988 1 30 KKEFRN CCN(CC)[P@@](=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1 ZINC000003182994 561681625 /nfs/dbraw/zinc/68/16/25/561681625.db2.gz DNZJUFKWADGGNJ-DHUJRADRSA-N 0 0 577.851 6.046 1 30 KKEFRN Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3C)c2n1 ZINC000003925603 561686553 /nfs/dbraw/zinc/68/65/53/561686553.db2.gz IRPZCWKKOLPGGP-UHFFFAOYSA-N 0 0 556.666 6.386 1 30 KKEFRN CC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000003955198 561690783 /nfs/dbraw/zinc/69/07/83/561690783.db2.gz JUPUAJFKGWMQKY-UHFFFAOYSA-N 0 0 693.244 8.446 1 30 KKEFRN N#Cc1cccc(NC(=O)N2CC[C@]3(C2)CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)c1 ZINC000003955857 561690920 /nfs/dbraw/zinc/69/09/20/561690920.db2.gz VYEPZGUWUJGSSC-HSZRJFAPSA-N 0 0 524.465 5.756 1 30 KKEFRN Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3Cl)c2n1 ZINC000003973652 561691809 /nfs/dbraw/zinc/69/18/09/561691809.db2.gz CNHAEHBBRBWRJA-UHFFFAOYSA-N 0 0 611.529 7.466 1 30 KKEFRN COc1cc(C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000005124686 561695647 /nfs/dbraw/zinc/69/56/47/561695647.db2.gz CDAYAQQXIGZPAN-BNRZXNFUSA-N 0 0 540.616 6.680 1 30 KKEFRN CO/N=C(\C(=O)Nc1cncs1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000005856143 561699817 /nfs/dbraw/zinc/69/98/17/561699817.db2.gz VNMSNUSYUSDUSP-IVQJCJPDSA-N 0 0 525.659 5.993 1 30 KKEFRN C=CC[C@@]1([C@H](C=C)COCc2ccc(OC)cc2)CC[C@]2(C)OC(C)(C)[C@@H](c3ccccc3)N2C1=S ZINC000006040308 561702099 /nfs/dbraw/zinc/70/20/99/561702099.db2.gz GOMKQAQKVFRLPO-HFLYTVKESA-N 0 0 505.724 7.266 1 30 KKEFRN C[C@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@H](c1ccccc1)N(Cc1ccccc1)OC(=O)c1ccccc1 ZINC000006040972 561702221 /nfs/dbraw/zinc/70/22/21/561702221.db2.gz KZVKNXYMFIECSI-KWGZYXKDSA-N 0 0 548.639 6.747 1 30 KKEFRN C=CCc1cccc([C@@H]2[C@H](C)CC[C@@H]3C(=O)N4[C@@H](Cc5c6ccccc6[nH]c5[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)c1 ZINC000008018660 561703559 /nfs/dbraw/zinc/70/35/59/561703559.db2.gz IWQQSNCBYMQNDD-SFUVWJPKSA-N 0 0 605.735 6.147 1 30 KKEFRN CC1(C)O[C@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)[C@@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)O1 ZINC000008019649 561703698 /nfs/dbraw/zinc/70/36/98/561703698.db2.gz WSZACRWXCGMXJL-NSOVKSMOSA-N 0 0 682.457 7.048 1 30 KKEFRN CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccc(C(F)(F)F)cc3)C=C21 ZINC000008021594 561703997 /nfs/dbraw/zinc/70/39/97/561703997.db2.gz RRIQBGFIDIBUCN-XIFFEERXSA-N 0 0 570.611 6.496 1 30 aggregator KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1 ZINC000008035637 561704513 /nfs/dbraw/zinc/70/45/13/561704513.db2.gz FDMHRTFMPVLWHP-AUCQMXIJSA-N 0 0 638.761 8.196 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1 ZINC000008035611 561704520 /nfs/dbraw/zinc/70/45/20/561704520.db2.gz MOOVDEBOWSMQOM-KZJXFRDGSA-N 0 0 665.736 5.063 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)cc1 ZINC000008035671 561704658 /nfs/dbraw/zinc/70/46/58/561704658.db2.gz RESCOTKXESVTGC-DXWMZQLYSA-N 0 0 541.692 6.386 1 30 KKEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)cc1 ZINC000008035681 561704664 /nfs/dbraw/zinc/70/46/64/561704664.db2.gz SUIOGTCTDOSMNS-UAYGSBANSA-N 0 0 596.772 6.354 1 30 KKEFRN Cc1c(Cl)cccc1-c1ccc(C=Nn2cnnc2N=NCc2ccc(-c3cccc(Cl)c3C)o2)o1 ZINC000008443234 561705513 /nfs/dbraw/zinc/70/55/13/561705513.db2.gz SBVFDNQFQUAOMN-GEPINIMNSA-N 0 0 519.392 7.050 1 30 KKEFRN N#CN=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524171 561709641 /nfs/dbraw/zinc/70/96/41/561709641.db2.gz VUMYTLOVNOKNAO-UHFFFAOYSA-N 0 0 577.870 6.160 1 30 KKEFRN CC(C)c1ccc(NC(=NC#N)N2CCC(=C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)cc1 ZINC000011524170 561709655 /nfs/dbraw/zinc/70/96/55/561709655.db2.gz CQCSPZLJLKEHSA-UHFFFAOYSA-N 0 0 574.954 7.566 1 30 KKEFRN N#CN=C(Nc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524169 561709657 /nfs/dbraw/zinc/70/96/57/561709657.db2.gz NWDQSMCMVBTTJD-UHFFFAOYSA-N 0 0 532.873 6.252 1 30 KKEFRN N#Cc1ccc2cc1Oc1cccc(c1)[C@H](c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473910 561714473 /nfs/dbraw/zinc/71/44/73/561714473.db2.gz MVPXMHNFAQUXRM-IAPPQJPRSA-N 0 0 509.997 5.042 1 30 KKEFRN N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473911 561714482 /nfs/dbraw/zinc/71/44/82/561714482.db2.gz MVPXMHNFAQUXRM-IXCJQBJRSA-N 0 0 509.997 5.042 1 30 KKEFRN Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)cc1 ZINC000013519933 561716930 /nfs/dbraw/zinc/71/69/30/561716930.db2.gz JLYOTGQSNHLLQR-QFIPXVFZSA-N 0 0 517.441 6.954 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCCC2)c1)C(F)(F)F ZINC000013520008 561717027 /nfs/dbraw/zinc/71/70/27/561717027.db2.gz JWHXVSYMWAMBHO-OAQYLSRUSA-N 0 0 509.462 6.565 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCCC2)c1)C(F)(F)F ZINC000013520002 561717035 /nfs/dbraw/zinc/71/70/35/561717035.db2.gz JWHXVSYMWAMBHO-NRFANRHFSA-N 0 0 509.462 6.565 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCC3CCCCC3)c(-c3ccccc3)c2)cc1 ZINC000013533203 561717779 /nfs/dbraw/zinc/71/77/79/561717779.db2.gz NLJMZUQHBRMGGU-UHFFFAOYSA-N 0 0 503.650 6.392 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[S@@](=N)(=O)c2ccc(F)cc2)C[C@@H](O)C[C@@H]1O ZINC000013586743 561720506 /nfs/dbraw/zinc/72/05/06/561720506.db2.gz KOUHECPSBGHDOI-XAHXFOIQSA-N 0 0 501.708 6.399 1 30 KKEFRN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643442 561722331 /nfs/dbraw/zinc/72/23/31/561722331.db2.gz VBPKKVPBRLGSCR-UHFFFAOYSA-N 0 0 524.448 5.453 1 30 KKEFRN C=CCNc1nc(NCC=C)nc(N2CCC(SCCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650768 561722961 /nfs/dbraw/zinc/72/29/61/561722961.db2.gz BKIFNJGLPVRQTR-UHFFFAOYSA-N 0 0 500.716 5.992 1 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCC1 ZINC000013687581 561724898 /nfs/dbraw/zinc/72/48/98/561724898.db2.gz NHJWOJURSVEQEI-YTTGMZPUSA-N 0 0 531.649 5.453 3 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000014263534 561738719 /nfs/dbraw/zinc/73/87/19/561738719.db2.gz SYBRGUHLESAOBM-HHHXNRCGSA-N 0 0 537.705 6.390 1 30 KKEFRN CCCCCCCCCCCCCCC(=O)CCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000014262443 561738759 /nfs/dbraw/zinc/73/87/59/561738759.db2.gz XHRCJQHGNLCWDA-HHHXNRCGSA-O 0 0 538.727 6.298 1 30 KKEFRN CCCCCCCCCCCC[C@@H](C)OC(=O)[C@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000014286997 561739315 /nfs/dbraw/zinc/73/93/15/561739315.db2.gz MGNJRASCGJFYPW-GIGWZHCTSA-N 0 0 541.729 7.677 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000014287001 561739322 /nfs/dbraw/zinc/73/93/22/561739322.db2.gz IBLQJPYHVCGFEF-HHHXNRCGSA-N 0 0 513.675 6.899 1 30 KKEFRN CC[C@@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@@](O)(Cc2ccc(O)cc2)NC1=O ZINC000014299619 561739472 /nfs/dbraw/zinc/73/94/72/561739472.db2.gz DZMMOKIPXHQOJN-NYHYWVIDSA-N 0 0 505.699 5.876 1 30 KKEFRN CC[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@@](O)(Cc2ccc(O)cc2)NC1=O ZINC000014299620 561739475 /nfs/dbraw/zinc/73/94/75/561739475.db2.gz DZMMOKIPXHQOJN-VIOXOEJISA-N 0 0 505.699 5.876 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN5CCOCC5)cc4)c(OC)cc32)c(Cl)cc1Cl ZINC000014945454 561743111 /nfs/dbraw/zinc/74/31/11/561743111.db2.gz VZVRQUVRJYCOJH-UHFFFAOYSA-N 0 0 563.485 6.716 1 30 KKEFRN C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000014946395 561743678 /nfs/dbraw/zinc/74/36/78/561743678.db2.gz PZQYHDLWEHJYEA-MFMCTBQISA-N 0 0 602.794 5.298 1 30 KKEFRN COc1ccc(N2C=C3C(=O)[C@](C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1 ZINC000017596120 561756812 /nfs/dbraw/zinc/75/68/12/561756812.db2.gz YBGDXWWJXQCHST-MGBGTMOVSA-N 0 0 530.580 5.325 3 30 KKEFRN COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(C(=O)Nc2cccc(C#N)c2)CC3)c(C)c1 ZINC000017654459 561757538 /nfs/dbraw/zinc/75/75/38/561757538.db2.gz AFBQMEUQUILVHJ-WJOKGBTCSA-N 0 0 530.628 6.342 1 30 KKEFRN COc1cc(Nc2c3sc(-c4ccc(CN5CCN(C)CC5)s4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357856 561761795 /nfs/dbraw/zinc/76/17/95/561761795.db2.gz YIJLYBWXWQTHMW-UHFFFAOYSA-N 0 0 544.533 6.703 1 30 KKEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1ccc(I)cc1 ZINC000025992885 561764822 /nfs/dbraw/zinc/76/48/22/561764822.db2.gz OMJYGBRUJHYKFS-UHFFFAOYSA-N 0 0 541.311 5.362 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCOc3ccc(C(=O)/C=C/c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000026254702 561774677 /nfs/dbraw/zinc/77/46/77/561774677.db2.gz VUOYLFBNJPCDFS-AYKLPDECSA-N 0 0 580.633 6.929 1 30 KKEFRN Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl ZINC000026265388 561776125 /nfs/dbraw/zinc/77/61/25/561776125.db2.gz BRLJUNDZVYTTDM-JOCHJYFZSA-N 0 0 551.886 7.607 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCCCCOc3ccc(C(=O)/C=C/c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000026267351 561776507 /nfs/dbraw/zinc/77/65/07/561776507.db2.gz AYQMCNKKEKNAPE-JFMUQQRKSA-N 0 0 622.714 7.751 1 30 KKEFRN CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)ccc1Cl ZINC000026273814 561777676 /nfs/dbraw/zinc/77/76/76/561777676.db2.gz VHSPKQAESIGBIC-QHCPKHFHSA-N 0 0 565.913 7.861 1 30 KKEFRN O=[N+]([O-])c1ccccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)C[C@H](O)C(F)(F)F)c1 ZINC000026276850 561778430 /nfs/dbraw/zinc/77/84/30/561778430.db2.gz IBGWYQVCWCVNRF-NRFANRHFSA-N 0 0 548.411 6.554 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F ZINC000026277346 561778455 /nfs/dbraw/zinc/77/84/55/561778455.db2.gz ZQLAFHIZSGRMFQ-NRFANRHFSA-N 0 0 572.304 7.952 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=C(Br)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000026404263 561789332 /nfs/dbraw/zinc/78/93/32/561789332.db2.gz IIXOYJWSDYPJCP-TZULGRMKSA-N 0 0 529.563 5.709 1 30 KKEFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C#N)cc1 ZINC000026566778 561797210 /nfs/dbraw/zinc/79/72/10/561797210.db2.gz XZJUOKCCPBELOU-URLMMPGGSA-N 0 0 541.692 6.656 1 30 KKEFRN CC(C)(C)c1ccc(Br)cc1NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026577664 561802248 /nfs/dbraw/zinc/80/22/48/561802248.db2.gz DQDHQICCPRPMJN-ZOWATALDSA-N 0 0 527.547 6.600 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2Cl)CC1 ZINC000026577899 561802510 /nfs/dbraw/zinc/80/25/10/561802510.db2.gz VJYZIBSNSBDTJT-XMNIFTIBSA-N 0 0 501.498 6.014 1 30 KKEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[C@@H](c1ccccc1)C2 ZINC000026648968 561808089 /nfs/dbraw/zinc/80/80/89/561808089.db2.gz RFBHGTAROUPZGA-QGZVFWFLSA-N 0 0 576.527 5.472 1 30 KKEFRN O=C(OCC#CCCCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc2cc3ccccc3cc2c1 ZINC000026669416 561812078 /nfs/dbraw/zinc/81/20/78/561812078.db2.gz IBJNHSOMIXZRFI-UHFFFAOYSA-N 0 0 530.645 6.954 1 30 KKEFRN O=C(CN(C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(c1ccccc1)c1ccccc1)NO ZINC000026672836 561812901 /nfs/dbraw/zinc/81/29/01/561812901.db2.gz LCHJXWBHDASHHI-UHFFFAOYSA-N 0 0 642.756 7.069 1 30 KKEFRN CC[C@@H](C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026716841 561814333 /nfs/dbraw/zinc/81/43/33/561814333.db2.gz BAHYQLXNOCVJNL-HSZRJFAPSA-N 0 0 532.641 5.078 1 30 KKEFRN CC1=C2[C@@H](Sc3ccccc3)[C@H](OCCOCc3ccccc3)c3cccc(O)c3[C@H](OCc3ccccc3)[C@](O)(CC1=O)C2(C)C ZINC000026745248 561818656 /nfs/dbraw/zinc/81/86/56/561818656.db2.gz KTYQYPRUQKUZNI-PCUSLKCDSA-N 0 0 650.837 8.146 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(C)c1 ZINC000026821428 561821196 /nfs/dbraw/zinc/82/11/96/561821196.db2.gz LXBNQBIAGUXBOS-UHFFFAOYSA-N 0 0 544.681 5.153 1 30 KKEFRN Cc1cc2c(c(C#N)c(O)c(O)c2C(C)C)c(OC(=O)C(C)(C)C)c1-c1c(C)cc2c(c(C#N)c(O)c(O)c2C(C)C)c1OC(=O)C(C)(C)C ZINC000026972759 561830572 /nfs/dbraw/zinc/83/05/72/561830572.db2.gz GMKLOAOWOJRHSF-UHFFFAOYSA-N 0 0 680.798 8.992 1 30 KKEFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)/C=C/C(=O)C1CCCCC1 ZINC000026976904 561830962 /nfs/dbraw/zinc/83/09/62/561830962.db2.gz YJNNGDOWAKVHEY-DDCWDQMLSA-N 0 0 551.768 6.649 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O ZINC000026979295 561831165 /nfs/dbraw/zinc/83/11/65/561831165.db2.gz PJNFUXJLVBSWSW-XPJUKSPQSA-N 0 0 516.807 6.872 1 30 KKEFRN C/C=C/C(=O)Oc1c2c(C#N)c(O)c(O)c(C(C)C)c2cc(C)c1-c1c(C)cc2c(c(C#N)c(O)c(O)c2C(C)C)c1OC(=O)/C=C/C ZINC000026979765 561831285 /nfs/dbraw/zinc/83/12/85/561831285.db2.gz GPQKECIPWTYISH-WGDLNXRISA-N 0 0 648.712 8.052 1 30 KKEFRN COC(=O)C1=C[C@]2(C)C3=CC(=O)[C@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O ZINC000027082844 561835379 /nfs/dbraw/zinc/83/53/79/561835379.db2.gz LJBCYYQGDLROFE-YLJBILGBSA-N 0 0 538.725 6.028 1 30 KKEFRN Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C#N)c2n1 ZINC000026985602 561831864 /nfs/dbraw/zinc/83/18/64/561831864.db2.gz HRMANULVIPULPC-OQLLNIDSSA-N 0 0 593.005 6.459 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O ZINC000026987342 561832143 /nfs/dbraw/zinc/83/21/43/561832143.db2.gz RKRXWDAGDWIGDM-XEJOGKDESA-N 0 0 560.860 6.625 1 30 KKEFRN O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/Cc1ccc(Cl)c(Cl)c1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027088824 561836925 /nfs/dbraw/zinc/83/69/25/561836925.db2.gz ISUAQWZXGIGUSW-UYZJMVRLSA-N 0 0 565.806 7.937 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)OC)C(C)C)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 ZINC000027103752 561839429 /nfs/dbraw/zinc/83/94/29/561839429.db2.gz DFNNCEHVVIEYHZ-LURVSNSQSA-N 0 0 567.855 7.527 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@@H](C)S(=O)(=O)CC)c2ccccc2)CC1 ZINC000027109655 561841165 /nfs/dbraw/zinc/84/11/65/561841165.db2.gz JHWKNYKSZPWENW-SQHAQQRYSA-N 0 0 571.740 5.571 1 30 KKEFRN O=C(CN1CCC(c2ccccc2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCC(c5ccccc5)CC4)sc3cc2s1 ZINC000027182959 561841964 /nfs/dbraw/zinc/84/19/64/561841964.db2.gz LBXWLQLERBQCBM-UHFFFAOYSA-N 0 0 624.836 7.841 1 30 KKEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000027206734 561846111 /nfs/dbraw/zinc/84/61/11/561846111.db2.gz ZFPBJGGSLDLATD-ZLESDFJESA-N 0 0 656.909 5.332 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2cccc(Cl)c2)c1 ZINC000027312384 561850951 /nfs/dbraw/zinc/85/09/51/561850951.db2.gz JQBMSMWRNHYILW-HKBQPEDESA-N 0 0 614.920 7.463 1 30 KKEFRN CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccccc2C#N)cc1-c1ccccc1)C(=O)[O-] ZINC000027441042 561860754 /nfs/dbraw/zinc/86/07/54/561860754.db2.gz SUVWDPGYEKEVGF-NDEPHWFRSA-N 0 0 539.661 5.018 1 30 KKEFRN COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccccc2C#N)cc1-c1ccccc1 ZINC000027517660 561861471 /nfs/dbraw/zinc/86/14/71/561861471.db2.gz ZWHYPANJFOLRNQ-LJAQVGFWSA-N 0 0 553.688 5.107 1 30 KKEFRN C/C(=N\O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(OCCN2CCOCC2)cc1 ZINC000027549431 561867612 /nfs/dbraw/zinc/86/76/12/561867612.db2.gz YTURRWDPRGECNY-LBYSXPAKSA-N 0 0 503.430 5.083 1 30 KKEFRN N=C(NCc1ccccc1)NN=Cc1c2ccccc2c(C=NNC(=N)NCc2ccccc2)c2ccccc12 ZINC000027562367 561871049 /nfs/dbraw/zinc/87/10/49/561871049.db2.gz SWKWNIYQHGYNBC-DITNJDIQSA-N 0 0 526.648 5.289 1 30 KKEFRN C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000027644292 561875671 /nfs/dbraw/zinc/87/56/71/561875671.db2.gz MDHGHVZOCBQJRL-BCAKYAHRSA-N 0 0 611.705 6.615 1 30 KKEFRN CC(C)c1ccccc1SC1=C([O-])O[C@](CCCCC(=O)N2CC[NH2+]CC2)(c2ccccc2)CC1=O ZINC000027767194 561884833 /nfs/dbraw/zinc/88/48/33/561884833.db2.gz WUOHYJRFUUNIBQ-LJAQVGFWSA-N 0 0 508.684 5.506 1 30 KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C1C(=O)CC(c2ccc(C(F)(F)F)cc2)CC1=O ZINC000027892785 561889918 /nfs/dbraw/zinc/88/99/18/561889918.db2.gz HBVDBXGRIZQDPN-HYZNDPRTSA-N 0 0 522.651 9.179 1 30 KKEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4cccc5cccc(c54)C3=O)cc1C(c1ccccc1Cl)=NC2 ZINC000028228647 561908641 /nfs/dbraw/zinc/90/86/41/561908641.db2.gz PAETVDHVOHYOBY-UHFFFAOYSA-N 0 0 541.998 5.381 1 30 KKEFRN C=CS(=O)(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000028120326 561904393 /nfs/dbraw/zinc/90/43/93/561904393.db2.gz BIHVFACLXYTHDA-UHFFFAOYSA-N 0 0 535.025 6.366 1 30 KKEFRN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccccc1N(C)C ZINC000028127100 561905072 /nfs/dbraw/zinc/90/50/72/561905072.db2.gz QAKHEFALDLMWRF-SAPNQHFASA-N 0 0 618.137 8.199 1 30 KKEFRN N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)cc1N1CCCC1 ZINC000028135111 561906453 /nfs/dbraw/zinc/90/64/53/561906453.db2.gz OAJIVGWNNHHQLZ-UHFFFAOYSA-N 0 0 516.566 9.409 1 30 KKEFRN C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(NC)C(=O)C(c2c[nH]c3c2cccc3CC=C(C)C)=C(NC)C1=O ZINC000028219170 561907181 /nfs/dbraw/zinc/90/71/81/561907181.db2.gz XEFZORNTASBXLY-CRHVBUSDSA-N 0 0 532.688 8.015 1 30 KKEFRN CC[C@@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCCN(C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 ZINC000028225245 561907961 /nfs/dbraw/zinc/90/79/61/561907961.db2.gz MHOBLDMCIRQQBQ-BLPIRJDKSA-N 0 0 581.713 5.884 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c(=O)c4cc(Cl)ccc4c4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2 ZINC000028228058 561908426 /nfs/dbraw/zinc/90/84/26/561908426.db2.gz KVKMLKCPLXQHGB-UHFFFAOYSA-N 0 0 614.945 7.468 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1[C@H](c1ccccc1Cl)NC2=O ZINC000028228041 561908533 /nfs/dbraw/zinc/90/85/33/561908533.db2.gz PVSICLYUDGZPCO-MHZLTWQESA-N 0 0 562.054 5.643 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c(=O)n(-c4ccccc4)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000028228299 561908602 /nfs/dbraw/zinc/90/86/02/561908602.db2.gz UJCMEXWIPFPQJP-UHFFFAOYSA-N 0 0 561.070 5.799 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1 ZINC000028257741 561911766 /nfs/dbraw/zinc/91/17/66/561911766.db2.gz GJDWHPPJRZHPLZ-YXWCJEOBSA-N 0 0 508.655 6.294 1 30 KKEFRN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@@]12Cc3c(OC(C)=O)ccc(OC(C)=O)c3C[C@@H]1O2 ZINC000028257622 561911782 /nfs/dbraw/zinc/91/17/82/561911782.db2.gz HYAGMOKDQMDPTI-KAZTWPGPSA-N 0 0 524.654 5.506 1 30 KKEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000028264481 561912492 /nfs/dbraw/zinc/91/24/92/561912492.db2.gz HHTHBSSZDQPKQS-GGGSTFROSA-N 0 0 725.838 7.562 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337447 561913611 /nfs/dbraw/zinc/91/36/11/561913611.db2.gz MPFBNFPGALIGPP-GIGWZHCTSA-N 0 0 572.591 5.512 1 30 KKEFRN Cc1ccccc1-c1cc([C@H](OCc2cccc(I)c2)c2cncn2C)ccc1C#N ZINC000028338532 561913738 /nfs/dbraw/zinc/91/37/38/561913738.db2.gz LFFSUIJNFZPRED-SANMLTNESA-N 0 0 519.386 6.178 1 30 KKEFRN CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1 ZINC000028461185 561925281 /nfs/dbraw/zinc/92/52/81/561925281.db2.gz MCTBHWIGQYRUBZ-PZJWPPBQSA-N 0 0 579.645 6.582 1 30 KKEFRN COc1cc(C(=O)O[C@H](C(=O)NCCCCCNC(=O)[C@@H](OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000028524375 561930751 /nfs/dbraw/zinc/93/07/51/561930751.db2.gz JXFBJCXXUXSPLR-HLMMNVQFSA-N 0 0 726.823 5.359 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4ccc(OC)cc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572175 561939737 /nfs/dbraw/zinc/93/97/37/561939737.db2.gz NZSDGHQQGJIFKV-CWSSRDHLSA-N 0 0 563.779 5.714 1 30 KKEFRN C=CCOCCn1c(SCc2ccc([S@](C)=O)cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 ZINC000028635739 561941177 /nfs/dbraw/zinc/94/11/77/561941177.db2.gz CDXIVFKDDAYEAB-LDLOPFEMSA-N 0 0 564.708 5.942 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](CCCC(C)(C)O)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000028637965 561941957 /nfs/dbraw/zinc/94/19/57/561941957.db2.gz UAKRHUPVCAWPPT-DBQRCUIGSA-N 0 0 518.779 5.597 1 30 KKEFRN COc1cccc(NC2=C3C(=O)c4ccccc4[C@H]4ON=C(C(N5CCN(Cc6cc(Cl)ccc6OC)CC5)=C2)[C@@H]34)c1 ZINC000028640439 561942901 /nfs/dbraw/zinc/94/29/01/561942901.db2.gz YGHHTXYMKKFYGD-LXANVCGNSA-N 0 0 583.088 5.679 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 ZINC000028701770 561947041 /nfs/dbraw/zinc/94/70/41/561947041.db2.gz RQQDTULJOCPGJD-UQBPGWFLSA-N 0 0 510.009 5.644 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 ZINC000028701766 561947075 /nfs/dbraw/zinc/94/70/75/561947075.db2.gz MEGNNDVFUGZONN-UQBPGWFLSA-N 0 0 543.561 6.009 1 30 KKEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)CC1)c1ccc(F)cc1F ZINC000028712542 561953041 /nfs/dbraw/zinc/95/30/41/561953041.db2.gz RWBXRJFYKDEKNP-DMFIQNIRSA-N 0 0 571.459 5.324 1 30 KKEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)CC1)c1ccc(F)cc1F ZINC000028712539 561953064 /nfs/dbraw/zinc/95/30/64/561953064.db2.gz YCSUJXOLAKOFER-MWKDUONYSA-N 0 0 571.459 5.324 1 30 KKEFRN C/C(=N\OCCSc1nnc(C)s1)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 ZINC000028761980 561958340 /nfs/dbraw/zinc/95/83/40/561958340.db2.gz KKXQPGIGADCPBA-LQKURTRISA-N 0 0 503.690 6.564 1 30 KKEFRN Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)nc5)n4C)c3Cl)c2n1 ZINC000028764356 561959036 /nfs/dbraw/zinc/95/90/36/561959036.db2.gz DMHZOSVTCZAJGP-UHFFFAOYSA-N 0 0 598.490 6.471 1 30 KKEFRN Cc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C ZINC000028818021 561965038 /nfs/dbraw/zinc/96/50/38/561965038.db2.gz ZFBYORDYEFKJHK-VAPLLCTJSA-N 0 0 507.674 5.732 1 30 KKEFRN N#CC1(c2ccccc2OC(F)(F)F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 ZINC000028819016 561965537 /nfs/dbraw/zinc/96/55/37/561965537.db2.gz KFXSKAODBJIOIT-UHFFFAOYSA-N 0 0 500.443 5.935 1 30 KKEFRN CCCN1c2ccccc2C(C)(C)/C1=C\C=C1/CCC/C(=C\C=C2\N(CCC)c3ccccc3C2(C)C)C1=O ZINC000028862143 561971868 /nfs/dbraw/zinc/97/18/68/561971868.db2.gz UAOXGSPRIIWFBL-KUGCAHKESA-N 0 0 520.761 8.776 1 30 KKEFRN CCCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1 ZINC000028862659 561971975 /nfs/dbraw/zinc/97/19/75/561971975.db2.gz AEZWSRYKBOFYSN-RUZDIDTESA-N 0 0 559.522 7.988 1 30 KKEFRN CC(=O)/C=C/c1cccc(F)c1OC(=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 ZINC000028863111 561972113 /nfs/dbraw/zinc/97/21/13/561972113.db2.gz JYWBVZMOSBNDAT-VFHIBDOLSA-N 0 0 632.857 8.675 1 30 KKEFRN O=c1c2cc(Br)ccc2nc(CN/N=C/c2ccccc2)n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000028873430 561974699 /nfs/dbraw/zinc/97/46/99/561974699.db2.gz MWCBNYGICXCGAH-XODNFHPESA-N 0 0 550.869 6.049 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(OCCOc2cccc3[nH]c4ccccc4c32)cc1)NC1=C(C(=O)c2ccccc2)CCCC1 ZINC000028875076 561975547 /nfs/dbraw/zinc/97/55/47/561975547.db2.gz QNNCGORFYJUNOJ-XIFFEERXSA-N 0 0 588.704 7.164 1 30 KKEFRN O=C1c2cnncc2C(=O)C(Sc2ccc(Br)cc2)=C1Sc1ccc(Br)cc1 ZINC000028881775 561976974 /nfs/dbraw/zinc/97/69/74/561976974.db2.gz XKRSSFYQAPUHPG-UHFFFAOYSA-N 0 0 534.254 6.177 1 30 KKEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc(Br)cc3)C2)cc1 ZINC000028953775 561982470 /nfs/dbraw/zinc/98/24/70/561982470.db2.gz VIPAADHRVFBIGS-AREMUKBSSA-N 0 0 516.501 5.659 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)CCCC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900034 561979658 /nfs/dbraw/zinc/97/96/58/561979658.db2.gz SJBSNTZHNJXWDB-GWDPXEIESA-N 0 0 546.701 5.622 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961678 561984316 /nfs/dbraw/zinc/98/43/16/561984316.db2.gz IVTXMVOXEXNZPJ-PUCZYUMASA-N 0 0 520.489 6.917 1 30 KKEFRN Cc1cnc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cn1 ZINC000028961559 561984360 /nfs/dbraw/zinc/98/43/60/561984360.db2.gz DJRYUPGFAHJFKZ-LDLFBNOTSA-N 0 0 541.467 6.348 1 30 KKEFRN CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C=O)CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OC)CC[C@@]3(C)[C@H]12 ZINC000028972712 561986085 /nfs/dbraw/zinc/98/60/85/561986085.db2.gz RJZHRGIIKCKCRF-NUDRNVDMSA-N 0 0 500.764 6.764 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)N(Cc3ccccc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029132730 562003417 /nfs/dbraw/zinc/00/34/17/562003417.db2.gz UGDZQVXRBCKAQS-XRNKBYASSA-N 0 0 566.517 7.413 1 30 KKEFRN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)C[C@@H](c2ccc(O)cc2)CC3)c(Cl)cc1Cl ZINC000029133822 562003666 /nfs/dbraw/zinc/00/36/66/562003666.db2.gz AQKMUQSKEAWRMT-INIZCTEOSA-N 0 0 578.543 6.187 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H]([NH2+]Cc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029229074 562009053 /nfs/dbraw/zinc/00/90/53/562009053.db2.gz LVJWJCSHBVDKJR-RGBNZBEESA-N 0 0 621.826 6.883 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(Cl)c2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1 ZINC000029238439 562009933 /nfs/dbraw/zinc/00/99/33/562009933.db2.gz NWVFOJAOGHNNDW-UHFFFAOYSA-N 0 0 655.611 6.981 1 30 investigational KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)NCc1ccccc1)N(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000029238857 562010032 /nfs/dbraw/zinc/01/00/32/562010032.db2.gz SZAVJLYWVQGCOY-BENADTFASA-N 0 0 703.953 8.488 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011447 /nfs/dbraw/zinc/01/14/47/562011447.db2.gz YUNKJWXZMRWJLD-PZSKTJNDSA-N 0 0 637.861 7.741 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012357 /nfs/dbraw/zinc/01/23/57/562012357.db2.gz AGUNBRWLTGHKPD-CBWHDZIZSA-N 0 0 666.903 7.241 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012701 /nfs/dbraw/zinc/01/27/01/562012701.db2.gz ZQILANZIUIHIGV-LGBFVOLTSA-N 0 0 728.974 9.181 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)CCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029318064 562012733 /nfs/dbraw/zinc/01/27/33/562012733.db2.gz HHWOZJHDOKNZHU-UMVBESDWSA-N 0 0 708.984 8.411 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@@H](CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1 ZINC000029390668 562017337 /nfs/dbraw/zinc/01/73/37/562017337.db2.gz XHVNEGKHXFCMFM-MHZLTWQESA-N 0 0 553.677 5.266 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccccc2Cl)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000029400262 562019547 /nfs/dbraw/zinc/01/95/47/562019547.db2.gz RIUGGMSKSZKVKZ-NLBJRWGNSA-N 0 0 535.946 6.669 1 30 KKEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1c(F)c(F)cc(F)c1F ZINC000029464036 562023691 /nfs/dbraw/zinc/02/36/91/562023691.db2.gz NDEKPKOSSVYJAG-KDOFPFPSSA-N 0 0 554.616 5.133 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464843 562023947 /nfs/dbraw/zinc/02/39/47/562023947.db2.gz APUJKYQKFDVLIU-SSEXGKCCSA-N 0 0 717.889 7.636 1 30 KKEFRN COC1(CC(C)C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464795 562023959 /nfs/dbraw/zinc/02/39/59/562023959.db2.gz AGGPTAKEWABCFB-NDEPHWFRSA-N 0 0 697.924 6.844 1 30 KKEFRN CCCCCC1(OC)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464816 562023964 /nfs/dbraw/zinc/02/39/64/562023964.db2.gz CZLQACGGHTVULL-GDLZYMKVSA-N 0 0 711.951 7.379 1 30 KKEFRN COC1(CC2CCCCC2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464820 562023987 /nfs/dbraw/zinc/02/39/87/562023987.db2.gz DCSVWHMROUAKRB-HKBQPEDESA-N 0 0 737.989 7.769 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464888 562024089 /nfs/dbraw/zinc/02/40/89/562024089.db2.gz YWPKBEPJHDRETK-PMERELPUSA-N 0 0 700.887 6.892 1 30 KKEFRN 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@@H](C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029470491 562025443 /nfs/dbraw/zinc/02/54/43/562025443.db2.gz ZRGQUTKIGUGVHA-VZFIBUNCSA-N 0 0 621.862 8.338 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccc(C#N)cc1 ZINC000029487513 562028567 /nfs/dbraw/zinc/02/85/67/562028567.db2.gz WDBXXMWBEZOZQO-IZZNHLLZSA-N 0 0 659.779 5.222 1 30 KKEFRN COC(=O)[C@@]12CCC(C)(C)C[C@@H]1[C@]13O[C@H]1C[C@@H]1[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2 ZINC000029551447 562031228 /nfs/dbraw/zinc/03/12/28/562031228.db2.gz ZJTPDYWAYXCADI-QYOCHUDYSA-N 0 0 528.774 7.104 1 30 KKEFRN [O-][n+]1ccc(C[C@@H](c2ccc([C@@](O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000029561176 562033227 /nfs/dbraw/zinc/03/32/27/562033227.db2.gz XCEGRAOKZQCNEX-ZBLYBZFDSA-N 0 0 582.472 6.091 1 30 KKEFRN COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](C/C=C/C(C)=O)O3)c(Cl)c2c1 ZINC000029570401 562035601 /nfs/dbraw/zinc/03/56/01/562035601.db2.gz SAXOSBLLZYFWHJ-OHNKKSECSA-N 0 0 568.055 5.905 1 30 KKEFRN O/N=C1C(=C/c2ccc(Oc3ccccc3)cc2)/CCC[C@@H]/1[C@@H](NO)c1ccc(Oc2ccccc2)cc1 ZINC000033937897 562037864 /nfs/dbraw/zinc/03/78/64/562037864.db2.gz PWRSGJIYSDCUGZ-XPEQTYCGSA-N 0 0 506.602 8.005 1 30 KKEFRN CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801725 562041465 /nfs/dbraw/zinc/04/14/65/562041465.db2.gz SSNRGEULLFASJG-SXOMAYOGSA-N 0 0 517.755 5.843 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[NH+]1CCN(c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176007 562049229 /nfs/dbraw/zinc/04/92/29/562049229.db2.gz QMVIJTCHNUELBZ-UHFFFAOYSA-N 0 0 512.783 7.750 1 30 KKEFRN CCCCCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@@](=O)([O-])O)cc1OC ZINC000036178315 562049668 /nfs/dbraw/zinc/04/96/68/562049668.db2.gz FSCOADFARBASQU-UHFFFAOYSA-N 0 0 508.434 6.025 1 30 KKEFRN CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036080427 562046154 /nfs/dbraw/zinc/04/61/54/562046154.db2.gz ARCJBXYEOMXBSZ-UHFFFAOYSA-N 0 0 554.265 8.207 1 30 KKEFRN CCCCCCCN(CCCCCNc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331404 562056442 /nfs/dbraw/zinc/05/64/42/562056442.db2.gz RVOFCDIZXKEIFG-UHFFFAOYSA-N 0 0 573.732 9.109 1 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CCO)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286545 562054627 /nfs/dbraw/zinc/05/46/27/562054627.db2.gz FIAVSELVAMSPBT-UHFFFAOYSA-N 0 0 627.827 5.194 1 30 KKEFRN CCCCCCCN(Cc1cccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1)C(=O)Nc1ccc(F)cc1F ZINC000036331387 562056488 /nfs/dbraw/zinc/05/64/88/562056488.db2.gz KPJUSGHCRPCLEN-UHFFFAOYSA-N 0 0 624.801 10.319 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccccc1 ZINC000036331409 562056492 /nfs/dbraw/zinc/05/64/92/562056492.db2.gz HWIYGZLOTZTQMB-UHFFFAOYSA-N 0 0 554.804 9.511 1 30 KKEFRN CCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O ZINC000036294745 562054877 /nfs/dbraw/zinc/05/48/77/562054877.db2.gz DARDHNGWORIPGS-UHFFFAOYSA-N 0 0 508.254 5.977 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CC1CCCCC1 ZINC000036331450 562056517 /nfs/dbraw/zinc/05/65/17/562056517.db2.gz QPNMPDJUGWYLOR-UHFFFAOYSA-N 0 0 559.864 9.776 1 30 KKEFRN Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2cc(F)c(F)c(F)c2)cc(F)c1F ZINC000036322375 562055226 /nfs/dbraw/zinc/05/52/26/562055226.db2.gz FLPVVIRZFZVXJN-UHFFFAOYSA-N 0 0 557.420 6.319 1 30 KKEFRN Cc1cc(C)c(-n2c3ccccc3n3c(CN(CC4CC4)CC(F)(F)C(F)(F)F)c(C(F)(F)F)nc32)c(C)c1 ZINC000036322222 562055237 /nfs/dbraw/zinc/05/52/37/562055237.db2.gz AUMRIJMIWHTOMW-UHFFFAOYSA-N 0 0 558.517 7.632 1 30 KKEFRN CCCN(Cc1c(C(F)(F)F)nc2n1c1ccccc1n2-c1c(C)cc(C)cc1C)CC(F)(F)C(F)(F)F ZINC000036322218 562055241 /nfs/dbraw/zinc/05/52/41/562055241.db2.gz IDZDUIXPEIWPGI-UHFFFAOYSA-N 0 0 546.506 7.632 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330803 562055911 /nfs/dbraw/zinc/05/59/11/562055911.db2.gz LUDKRAGVPBOQGC-UHFFFAOYSA-N 0 0 570.706 8.975 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000036331525 562056648 /nfs/dbraw/zinc/05/66/48/562056648.db2.gz JXDJIKSLFSBTAK-AIZOVOQSSA-N 0 0 607.876 9.427 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1 ZINC000036330825 562056057 /nfs/dbraw/zinc/05/60/57/562056057.db2.gz IKWUUFRYJJHPBS-UHFFFAOYSA-N 0 0 615.840 9.495 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C ZINC000036330812 562056063 /nfs/dbraw/zinc/05/60/63/562056063.db2.gz RBNUPZVGPLMSEX-UHFFFAOYSA-N 0 0 606.925 8.529 1 30 investigational KKEFRN CCCCCCCCCCCCc1nnn([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331016 562056120 /nfs/dbraw/zinc/05/61/20/562056120.db2.gz GBBWRXCMPJCUJW-GDLZYMKVSA-N 0 0 537.705 6.390 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330957 562056129 /nfs/dbraw/zinc/05/61/29/562056129.db2.gz YDGHRVMZLYLKQM-LJAQVGFWSA-N 0 0 535.817 8.876 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(OC)cc2)n1 ZINC000036330998 562056135 /nfs/dbraw/zinc/05/61/35/562056135.db2.gz UFVSAVAXDLPGAB-NDEPHWFRSA-N 0 0 567.731 6.399 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1 ZINC000036331553 562056682 /nfs/dbraw/zinc/05/66/82/562056682.db2.gz LDVPYBRBBWHNMJ-XIFFEERXSA-N 0 0 549.840 10.243 1 30 KKEFRN CCCCCCCCCCCCc1noc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331521 562056697 /nfs/dbraw/zinc/05/66/97/562056697.db2.gz JENIFKLWMQEIFK-NDEPHWFRSA-N 0 0 537.701 7.329 1 30 KKEFRN CCCCCCCCN(CCCCCCCC)C(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349834 562057954 /nfs/dbraw/zinc/05/79/54/562057954.db2.gz QIJHPTDYMCINPX-UHFFFAOYSA-N 0 0 522.840 8.225 1 30 KKEFRN CCCCCCCCCCCCCSc1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1 ZINC000036349980 562057978 /nfs/dbraw/zinc/05/79/78/562057978.db2.gz XMOXRGHOOOIJLC-UHFFFAOYSA-N 0 0 501.785 9.099 1 30 KKEFRN CCCCCCCCCCCCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349877 562057987 /nfs/dbraw/zinc/05/79/87/562057987.db2.gz YBNNZTOYBUPFRX-UHFFFAOYSA-N 0 0 575.908 9.123 1 30 KKEFRN CS(=O)(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351860 562059317 /nfs/dbraw/zinc/05/93/17/562059317.db2.gz VFFDKTHMIPABGU-PFPZSTESSA-N 0 0 572.562 5.730 1 30 KKEFRN COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C4)C2=O)cc1O ZINC000037858166 562061609 /nfs/dbraw/zinc/06/16/09/562061609.db2.gz SSFAIITVXFSDBR-HSFDOICUSA-N 0 0 602.856 9.713 1 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)N3CCOCC3)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000037858509 562061883 /nfs/dbraw/zinc/06/18/83/562061883.db2.gz IMWPFSLJJLSVIL-UHFFFAOYSA-N 0 0 710.917 5.060 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000038140372 562062945 /nfs/dbraw/zinc/06/29/45/562062945.db2.gz VZVFKQXTMSEPAE-MHZLTWQESA-N 0 0 600.573 6.409 3 30 KKEFRN CCCCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000038144762 562064150 /nfs/dbraw/zinc/06/41/50/562064150.db2.gz AFLKFWYAYDNVKN-UHFFFAOYSA-O 0 0 504.713 7.413 1 30 KKEFRN O[C@H](CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F ZINC000038154330 562067843 /nfs/dbraw/zinc/06/78/43/562067843.db2.gz GVJRUZDMACFHFH-OAQYLSRUSA-N 0 0 553.421 6.721 1 30 KKEFRN CCCCCCCCCCOc1cc(OCCCCCCCCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1 ZINC000038157603 562069202 /nfs/dbraw/zinc/06/92/02/562069202.db2.gz BSTCJDQLEZFDRA-UHFFFAOYSA-N 0 0 602.778 11.518 1 30 KKEFRN Fc1ccc(Cc2cc(C(F)(F)F)cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c32)cc1F ZINC000038157636 562069245 /nfs/dbraw/zinc/06/92/45/562069245.db2.gz USDZYVNZOTXUIS-UHFFFAOYSA-N 0 0 541.446 6.191 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157991 562069998 /nfs/dbraw/zinc/06/99/98/562069998.db2.gz SNRMXQQMSCCTPD-NRFANRHFSA-N 0 0 587.410 7.544 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157996 562070017 /nfs/dbraw/zinc/07/00/17/562070017.db2.gz ZLCHFOOBFJVODQ-JOCHJYFZSA-N 0 0 601.437 7.331 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F ZINC000038157998 562070022 /nfs/dbraw/zinc/07/00/22/562070022.db2.gz NIJGBWORBOKMSG-OAQYLSRUSA-N 0 0 539.394 6.924 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159194 562070445 /nfs/dbraw/zinc/07/04/45/562070445.db2.gz KKWAMGGZQCLTJI-SQJMNOBHSA-N 0 0 510.675 5.340 1 30 KKEFRN CCCCCCCCOCCOCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC ZINC000038361375 562071035 /nfs/dbraw/zinc/07/10/35/562071035.db2.gz NKADNCZGGOYHNF-UHFFFAOYSA-O 0 0 608.714 6.732 1 30 KKEFRN CCCCCCCCCCOCCOCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC ZINC000038361388 562071042 /nfs/dbraw/zinc/07/10/42/562071042.db2.gz FAKOMTPQVSFQKE-GDLZYMKVSA-O 0 0 602.751 6.094 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C ZINC000038361443 562071284 /nfs/dbraw/zinc/07/12/84/562071284.db2.gz WFRLZNXROLXBBR-UHFFFAOYSA-O 0 0 602.798 9.548 1 30 KKEFRN CCCCCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCCCC(=O)NO ZINC000040412680 562075470 /nfs/dbraw/zinc/07/54/70/562075470.db2.gz HLBNOIIOFYASPL-AREMUKBSSA-N 0 0 501.712 5.302 1 30 KKEFRN CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865355 562081317 /nfs/dbraw/zinc/08/13/17/562081317.db2.gz HTDODMSZAQARTM-OALUTQOASA-N 0 0 527.521 6.744 1 30 KKEFRN CC(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2nc(Cl)ccc21 ZINC000040919261 562084579 /nfs/dbraw/zinc/08/45/79/562084579.db2.gz RNLREAVQQYBGJE-JOCHJYFZSA-N 0 0 510.429 5.665 1 30 KKEFRN CC(C)[C@]1(O)C(=O)[C@@H]2C3=C(CC[C@H]4C(C)(C)CCC[C@]34C)[C@H]1[C@H]1[C@](O)(C(C)C)C(=O)C=C3[C@]12CC[C@H]1C(C)(C)CCC[C@]31C ZINC000042805715 562089305 /nfs/dbraw/zinc/08/93/05/562089305.db2.gz XIBQGXZPEAWMMS-JKOYJTFMSA-N 0 0 604.916 8.250 1 30 KKEFRN Cn1cnc2c1cccc2NC(=NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040936559 562085233 /nfs/dbraw/zinc/08/52/33/562085233.db2.gz MCCCVNBJMOCZKM-DEOSSOPVSA-N 0 0 513.005 5.067 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccs3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000040937458 562085359 /nfs/dbraw/zinc/08/53/59/562085359.db2.gz FYFTYARJWCTIHC-NQIIRXRSSA-N 0 0 519.482 7.069 1 30 KKEFRN Cc1c(C(=O)NN2C[C@@H]3CCC[C@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1 ZINC000040954486 562086405 /nfs/dbraw/zinc/08/64/05/562086405.db2.gz MFHVXZORFVWLAQ-OALUTQOASA-N 0 0 525.505 6.354 1 30 KKEFRN CCCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O ZINC000042784529 562087740 /nfs/dbraw/zinc/08/77/40/562087740.db2.gz KAFVQJWWTGTUHM-UHFFFAOYSA-N 0 0 522.281 6.368 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c32 ZINC000042803589 562088359 /nfs/dbraw/zinc/08/83/59/562088359.db2.gz VIBRCGDWEDQVOU-FSGILBIHSA-N 0 0 637.865 9.394 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](Cc2ccc(NC(C)=O)cc2)N1 ZINC000042807426 562090216 /nfs/dbraw/zinc/09/02/16/562090216.db2.gz CBYWKTFJGOXKTB-WUFINQPMSA-N 0 0 503.797 6.816 1 30 KKEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)OC(=O)[C@@H](OC)c4ccccc4)=C3C2=CO1 ZINC000198813249 560044315 /nfs/dbraw/zinc/04/43/15/560044315.db2.gz JLOJAJHRUNYSHQ-RDVBMFLWSA-N 0 0 581.061 5.599 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C ZINC000095910716 560058399 /nfs/dbraw/zinc/05/83/99/560058399.db2.gz OOUTWVMJGMVRQF-WEUMLELHSA-N 0 0 580.853 9.935 1 30 biogenic,in-vitro KKEFRN COc1cc(C[C@@H]2CC#C[C@@H]3CCC[C@@]34CC[C@H](C4)Oc3cc(cc(O)c3O)[C@@H]3C[C@H](OC(C)=O)C[C@H]2O3)ccc1O ZINC000085597244 560063085 /nfs/dbraw/zinc/06/30/85/560063085.db2.gz NOJXFEVIJUUHSL-KOCLXGOSSA-N 0 0 576.686 5.948 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@@]1(C)[C@H]2C[C@@H](O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@H](OC(=O)CCCCCCCCC)C[C@@H]1C ZINC000085670667 560066808 /nfs/dbraw/zinc/06/68/08/560066808.db2.gz DLGWDWAHHHQPPW-OAZAHXRXSA-N 0 0 588.782 6.710 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[nH]2)c2ccnc(N)c2)c1 ZINC000085632041 560067606 /nfs/dbraw/zinc/06/76/06/560067606.db2.gz ICPHZHBISDLWPC-QOEIGGFQSA-N 0 0 552.736 5.045 1 30 biogenic,in-vitro KKEFRN CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC2CCCCC2)CCC(C)C)c1 ZINC000085625161 560069434 /nfs/dbraw/zinc/06/94/34/560069434.db2.gz DGLISDHGSBKHOY-VYTBZZOSSA-N 0 0 512.775 8.831 1 30 biogenic,in-vitro KKEFRN CC(C)CCC[C@]12CCC[C@@](C)(C3CCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542542 560071198 /nfs/dbraw/zinc/07/11/98/560071198.db2.gz OLNVBSZBLGDSOW-XRXVPCLOSA-N 0 0 538.769 6.909 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C1CCCC1)C1CCCCC1 ZINC000085547163 560072359 /nfs/dbraw/zinc/07/23/59/560072359.db2.gz QIWNQBPBTMNFDU-GUZJMLCUSA-N 0 0 538.857 8.510 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)[C@H]2CC[C@@]2(C)[C@H](c4ccoc4)C[C@H]4O[C@]423)C1(C)C ZINC000008214826 560206933 /nfs/dbraw/zinc/20/69/33/560206933.db2.gz NZLGSHIHKTYCHX-QYHMTPLBSA-N 0 0 556.696 5.578 1 30 in-vitro KKEFRN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/C=C/c1ccccc1 ZINC000043059323 562645108 /nfs/dbraw/zinc/64/51/08/562645108.db2.gz ZXOLSXIUMAADPO-ROTGVJTKSA-N 0 0 509.201 6.136 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C1CCCCC1 ZINC000043060320 562645173 /nfs/dbraw/zinc/64/51/73/562645173.db2.gz AYRLKPIAORWYLE-UHFFFAOYSA-O 0 0 504.757 8.791 1 30 KKEFRN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000043075344 562645664 /nfs/dbraw/zinc/64/56/64/562645664.db2.gz SLTCJUAKTJJGJY-WYMPLXKRSA-N 0 0 528.160 5.379 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCc6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043173402 562646620 /nfs/dbraw/zinc/64/66/20/562646620.db2.gz GSBQZUZJHLMNEB-FSLXGGOMSA-N 0 0 575.878 8.635 1 30 KKEFRN Fc1cccc(-c2nc3cnn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)nc4)cc-3n2)c1F ZINC000043207853 562647118 /nfs/dbraw/zinc/64/71/18/562647118.db2.gz WZFJSTZORFMJFF-UHFFFAOYSA-N 0 0 535.398 6.871 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)N(C)C[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000043226778 562647177 /nfs/dbraw/zinc/64/71/77/562647177.db2.gz RBDUYSGXLNQLNB-HHHXNRCGSA-O 0 0 551.770 6.561 1 30 KKEFRN CCCCCCCCOC(=O)c1ccc(-n2nc(C=O)c3c2[C@H](Cc2cccc4ccccc42)CCC3)cc1 ZINC000043284666 562647368 /nfs/dbraw/zinc/64/73/68/562647368.db2.gz HFALKXKKKKVLBK-NDEPHWFRSA-N 0 0 522.689 8.018 1 30 KKEFRN CCCCCCC/C=C\CCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043300218 562647380 /nfs/dbraw/zinc/64/73/80/562647380.db2.gz PZLXQLFGGNPFOQ-HWNQJZBBSA-N 0 0 566.735 8.756 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285394 562647394 /nfs/dbraw/zinc/64/73/94/562647394.db2.gz GUAMXRWOZXOBOV-SSEXGKCCSA-N 0 0 526.714 8.673 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300610 562647433 /nfs/dbraw/zinc/64/74/33/562647433.db2.gz HEGQRCHJCNOFIL-AREMUKBSSA-O 0 0 537.743 6.219 1 30 KKEFRN CCCCCCCN(CC(=O)NO)C(=O)CN(CCCCC)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000043300450 562647481 /nfs/dbraw/zinc/64/74/81/562647481.db2.gz BNUZEMYRPYPLIK-UHFFFAOYSA-N 0 0 526.678 5.807 1 30 KKEFRN CCCCCCCCCCCCCCCCCO[C@@H](CNC(=O)CCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043300651 562647536 /nfs/dbraw/zinc/64/75/36/562647536.db2.gz WLKNKSOMISXDOB-NDEPHWFRSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC(C)=O ZINC000043352780 562647952 /nfs/dbraw/zinc/64/79/52/562647952.db2.gz WSVFWYHGDYXRMI-XNMGPUDCSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)N(O)Cc1ccncc1)NC(=O)C(C)(C)C ZINC000043362122 562648014 /nfs/dbraw/zinc/64/80/14/562648014.db2.gz QBEOXWHIFJDDEY-HXYYQIRISA-N 0 0 533.754 6.559 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)([O-])OCC[n+]2ccccc2)O1 ZINC000043365916 562648063 /nfs/dbraw/zinc/64/80/63/562648063.db2.gz LKIIAVGQMSUWGZ-VSGBNLITSA-O 0 0 528.691 7.111 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](OC(C)=O)[C@@H](C)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043409227 562648277 /nfs/dbraw/zinc/64/82/77/562648277.db2.gz BSTRQKNRIZOUEG-VPUSJEBWSA-O 0 0 538.727 6.644 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043409439 562648342 /nfs/dbraw/zinc/64/83/42/562648342.db2.gz HCPLHBMFDSFABZ-BFDIDVCKSA-N 0 0 583.898 7.709 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC)cc1 ZINC000043422608 562648401 /nfs/dbraw/zinc/64/84/01/562648401.db2.gz RYBWBNWRKGUWDK-LRKVZYHBSA-N 0 0 602.853 9.158 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)cc1 ZINC000043422684 562648415 /nfs/dbraw/zinc/64/84/15/562648415.db2.gz NKHPIQRMGVGDMU-HJHHBQEESA-N 0 0 628.806 9.015 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 ZINC000043422678 562648416 /nfs/dbraw/zinc/64/84/16/562648416.db2.gz NIIFTVLGKMRIOY-AVDIINHDSA-N 0 0 504.752 7.627 1 30 KKEFRN CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CC(C)C)[C@H]1OCc1ccc(OC)cc1 ZINC000043450342 562648585 /nfs/dbraw/zinc/64/85/85/562648585.db2.gz QZXFHXNSIOPAGC-CWMPKMHISA-N 0 0 514.703 6.285 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H](COCc1ccccc1)NS(C)(=O)=O ZINC000043463204 562648672 /nfs/dbraw/zinc/64/86/72/562648672.db2.gz JCWDBRARZIUALR-NDEPHWFRSA-N 0 0 524.812 6.499 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000043523852 562648825 /nfs/dbraw/zinc/64/88/25/562648825.db2.gz XTRKMZUNMCCXEL-RMZRDMGXSA-N 0 0 559.835 9.362 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000043523855 562648846 /nfs/dbraw/zinc/64/88/46/562648846.db2.gz XTRKMZUNMCCXEL-SODRNIBTSA-N 0 0 559.835 9.362 1 30 KKEFRN C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2 ZINC000043531722 562649165 /nfs/dbraw/zinc/64/91/65/562649165.db2.gz YGPDMZXBOMZYGJ-GQDPUBFTSA-N 0 0 558.494 6.426 1 30 KKEFRN CCNS(=O)(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000043543818 562649442 /nfs/dbraw/zinc/64/94/42/562649442.db2.gz KLYVCNNNGRBSQX-UHFFFAOYSA-N 0 0 612.583 5.174 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCC)CC[C@]3(C)[C@H](CC[C@]4(C)[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@]5(C)CC[C@@]34C)[C@@]12C ZINC000043544071 562649622 /nfs/dbraw/zinc/64/96/22/562649622.db2.gz QMVMOHJOVXQRKP-BQHUDUFZSA-N 0 0 546.840 8.189 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCCCCCCCCCCC(=O)NC2CC2)c1 ZINC000043552828 562649658 /nfs/dbraw/zinc/64/96/58/562649658.db2.gz HDAIDEKJMHVMRW-UHFFFAOYSA-N 0 0 527.878 10.489 1 30 KKEFRN COc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1 ZINC000043552686 562649662 /nfs/dbraw/zinc/64/96/62/562649662.db2.gz MJZWDFWUICERSZ-UHFFFAOYSA-N 0 0 558.582 5.276 1 30 KKEFRN CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)c1ccc(CCCCCCC)cc1 ZINC000043552987 562649691 /nfs/dbraw/zinc/64/96/91/562649691.db2.gz IPIXOGIRYTXKTH-CONSDPRKSA-N 0 0 503.812 8.132 1 30 KKEFRN CCC(=O)N[C@@]1(C)[C@H](OC(=O)CC)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000043574612 562649882 /nfs/dbraw/zinc/64/98/82/562649882.db2.gz RXJBXTJIADBAPM-ARKUBDMWSA-N 0 0 553.828 7.423 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2OC(F)(F)F)c1)C(F)(F)F ZINC000043574822 562649984 /nfs/dbraw/zinc/64/99/84/562649984.db2.gz HMTYPNBIQQKRPR-JOCHJYFZSA-N 0 0 601.437 7.331 1 30 KKEFRN CCCCCCCCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 ZINC000043617578 562650219 /nfs/dbraw/zinc/65/02/19/562650219.db2.gz DHMCKFPDQBQQSJ-UHFFFAOYSA-N 0 0 508.835 10.461 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043640895 562650402 /nfs/dbraw/zinc/65/04/02/562650402.db2.gz SNVRTXVCAWOWKO-SSEXGKCCSA-N 0 0 554.768 8.933 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)OC)C(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043649860 562650666 /nfs/dbraw/zinc/65/06/66/562650666.db2.gz JDJHQDPWYXLZBD-ZEKTZPPZSA-N 0 0 569.871 7.319 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834221 562650959 /nfs/dbraw/zinc/65/09/59/562650959.db2.gz AQVQDSLQVFJVBW-AREMUKBSSA-O 0 0 537.743 6.219 1 30 KKEFRN CCCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000043845684 562651001 /nfs/dbraw/zinc/65/10/01/562651001.db2.gz WYLPUBYVBIPLKH-JSKMKPAPSA-N 0 0 568.836 6.281 1 30 KKEFRN CCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043871504 562651066 /nfs/dbraw/zinc/65/10/66/562651066.db2.gz MXTBNWNWWWYPFX-KTKRTIGZSA-N 0 0 501.796 9.395 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(C)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(C)=O)C2(C)C ZINC000043919885 562651199 /nfs/dbraw/zinc/65/11/99/562651199.db2.gz FMEYRVAYFMSVHC-PHBXLEHASA-N 0 0 614.864 7.028 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920068 562651249 /nfs/dbraw/zinc/65/12/49/562651249.db2.gz MFNWCMMAUWYLOD-GDLZYMKVSA-O 0 0 550.782 8.190 1 30 KKEFRN O=C(Nc1ccc(-c2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044005211 562651404 /nfs/dbraw/zinc/65/14/04/562651404.db2.gz DRLDRNJRAVFUPX-UHFFFAOYSA-N 0 0 557.217 5.179 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N(C)C)cc2)N1 ZINC000044018239 562651502 /nfs/dbraw/zinc/65/15/02/562651502.db2.gz FBTFEAOJEWTTAS-JDXGNMNLSA-N 0 0 503.841 7.834 1 30 KKEFRN CCCCCCCN(CCCCCS(=O)(=O)c1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000044031680 562651567 /nfs/dbraw/zinc/65/15/67/562651567.db2.gz NIXOVYXVMCHLKH-UHFFFAOYSA-N 0 0 558.695 6.870 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000044052769 562651848 /nfs/dbraw/zinc/65/18/48/562651848.db2.gz IXWGPRBQGAIZSF-KKUMVYOXSA-N 0 0 632.669 9.190 1 30 KKEFRN CCCCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCCCC ZINC000044052881 562651870 /nfs/dbraw/zinc/65/18/70/562651870.db2.gz QEPJRARTEBSSCQ-QFIPXVFZSA-N 0 0 522.683 5.482 1 30 KKEFRN COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCN(CCC#N)c1ccccc1)c1ccccc1 ZINC000044069354 562652051 /nfs/dbraw/zinc/65/20/51/562652051.db2.gz YTCHTPPDEKTOLR-LDNVYYCDSA-N 0 0 575.665 5.270 1 30 KKEFRN C=CC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc21)C(=O)NCCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000044069466 562652082 /nfs/dbraw/zinc/65/20/82/562652082.db2.gz VIICUBHXKZRBIU-PMERELPUSA-N 0 0 534.660 5.596 1 30 KKEFRN CCCCCCCNc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000044138189 562652420 /nfs/dbraw/zinc/65/24/20/562652420.db2.gz VTHQGNPMGQTTFK-GDLZYMKVSA-N 0 0 521.612 5.967 1 30 KKEFRN CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)N1OCc1ccccc1)OC(=O)CNC=O ZINC000044138302 562652441 /nfs/dbraw/zinc/65/24/41/562652441.db2.gz KNROVJUHVBSKAX-DTXPUJKBSA-N 0 0 544.777 6.884 1 30 KKEFRN CCCCCCCCCCCCCCC(=O)NCCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000044220733 562652608 /nfs/dbraw/zinc/65/26/08/562652608.db2.gz SHHKBJZBWRJPDN-UHFFFAOYSA-N 0 0 585.855 8.030 1 30 KKEFRN 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)C[C@@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044280952 562652979 /nfs/dbraw/zinc/65/29/79/562652979.db2.gz OSMQQGQBUWHWBS-VQXXITPPSA-N 0 0 549.840 8.506 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC ZINC000044281262 562653044 /nfs/dbraw/zinc/65/30/44/562653044.db2.gz FASCIQFNIHFIFA-UHFFFAOYSA-O 0 0 576.716 8.259 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC(=O)OC(=O)C3(C)C)[C@@H]12 ZINC000044306679 562653804 /nfs/dbraw/zinc/65/38/04/562653804.db2.gz RHCKGWIJRUGIHF-OLWPDYRPSA-N 0 0 526.714 6.413 1 30 KKEFRN C/C=C(\C)C(=O)NC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)C1=CC(=O)c2nccc3c4ccccc4nc1c32 ZINC000044351299 562654566 /nfs/dbraw/zinc/65/45/66/562654566.db2.gz FHZKLFIPDDMQDJ-UGWHTBBLSA-N 0 0 637.865 9.394 1 30 in-vitro KKEFRN COc1cc2c(cc1OC/C=C/COCCC#Cc1ccccc1C#Cc1ccccc1)N=C[C@@H]1CCCN1C2=O ZINC000044351420 562654666 /nfs/dbraw/zinc/65/46/66/562654666.db2.gz GGGQGHLWPVYQNU-RJBGXBGNSA-N 0 0 544.651 5.809 1 30 KKEFRN CCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1 ZINC000044352337 562655074 /nfs/dbraw/zinc/65/50/74/562655074.db2.gz TXMSTQMORLZENZ-UHFFFAOYSA-N 0 0 626.219 8.341 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 ZINC000044352615 562655225 /nfs/dbraw/zinc/65/52/25/562655225.db2.gz IOEQILIYUDHSJY-KTKRTIGZSA-N 0 0 548.215 9.960 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C ZINC000044359915 562655532 /nfs/dbraw/zinc/65/55/32/562655532.db2.gz HNPSAOSDIVMODU-ZUFAWSGESA-N 0 0 554.812 7.537 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 ZINC000044362190 562655818 /nfs/dbraw/zinc/65/58/18/562655818.db2.gz MYQBDEHSVXOBHO-UHFFFAOYSA-N 0 0 591.067 10.711 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000044386555 562655923 /nfs/dbraw/zinc/65/59/23/562655923.db2.gz OVCBVNXWJQGESU-WOJBJXKFSA-N 0 0 541.548 7.134 1 30 KKEFRN Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)cs1 ZINC000044404540 562656458 /nfs/dbraw/zinc/65/64/58/562656458.db2.gz GYIGAWCRGDXXOJ-HKBQPEDESA-N 0 0 583.685 7.332 1 30 KKEFRN CCCCCCCC1(CCCCCCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000044406181 562656819 /nfs/dbraw/zinc/65/68/19/562656819.db2.gz OXEOELNCXXCSOE-IRCPLNBXSA-N 0 0 562.700 5.268 1 30 KKEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1 ZINC000044406568 562656935 /nfs/dbraw/zinc/65/69/35/562656935.db2.gz QCWRHMIHPOHWFI-NDEPHWFRSA-N 0 0 530.646 5.276 1 30 KKEFRN COc1ccc(/C=C/[C@H](C)c2cc(C=CC(=O)CC(=O)C=Cc3ccc(O)c(OC)c3)cc(OC)c2O)cc1OC ZINC000044417333 562657120 /nfs/dbraw/zinc/65/71/20/562657120.db2.gz JNTVWGHEMUSWQN-WFLIHBRRSA-N 0 0 558.627 6.204 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000044417511 562657134 /nfs/dbraw/zinc/65/71/34/562657134.db2.gz CJGFLSMKDCVJOR-GGAORHGYSA-N 0 0 597.449 7.906 1 30 KKEFRN CN1c2ccccc2[C@@]2(C1=O)N(C)C[C@H](c1ccc(Cl)cc1)[C@]21CN(C)C/C(=C\c2ccc(Cl)cc2)C1=O ZINC000044418055 562657247 /nfs/dbraw/zinc/65/72/47/562657247.db2.gz OLHDUJIEUCBXIR-LBOJAEDFSA-N 0 0 546.498 5.479 1 30 KKEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2cccc(-c3ccccc3)c2)nn1 ZINC000044431485 562657884 /nfs/dbraw/zinc/65/78/84/562657884.db2.gz WQFYHGHHRWXTFN-IECCPQQKSA-N 0 0 512.654 5.133 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045284611 562660146 /nfs/dbraw/zinc/66/01/46/562660146.db2.gz YONGUZSDCRFOCP-RXFWQSSRSA-N 0 0 513.041 6.588 1 30 KKEFRN CC#Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)n2ncnc2N3C)cc1 ZINC000045315478 562660831 /nfs/dbraw/zinc/66/08/31/562660831.db2.gz LSZNVZOZRGALDO-AHKZPQOWSA-N 0 0 509.407 5.996 1 30 KKEFRN CC#C[C@@](C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc21 ZINC000045347566 562661646 /nfs/dbraw/zinc/66/16/46/562661646.db2.gz YPJCYINADNGVKM-HHHXNRCGSA-N 0 0 519.395 5.814 1 30 KKEFRN Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000049021937 562663374 /nfs/dbraw/zinc/66/33/74/562663374.db2.gz LIBYFWGPQJFMMW-MDZDMXLPSA-N 0 0 511.651 6.140 1 30 KKEFRN CC(=O)Nc1ccc(OCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1 ZINC000049605028 562665216 /nfs/dbraw/zinc/66/52/16/562665216.db2.gz LEURDTCQXGADMG-UHFFFAOYSA-N 0 0 569.933 7.683 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1cc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1 ZINC000049616214 562666792 /nfs/dbraw/zinc/66/67/92/562666792.db2.gz WWRFYHKERNCHDC-UHFFFAOYSA-N 0 0 677.882 11.237 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049649365 562667883 /nfs/dbraw/zinc/66/78/83/562667883.db2.gz SEHUWPWTFIVJAC-SNMWIRIOSA-N 0 0 694.913 7.168 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049649401 562667909 /nfs/dbraw/zinc/66/79/09/562667909.db2.gz PDWYECOMOGPTIC-LZRIFQCLSA-N 0 0 663.899 8.298 1 30 KKEFRN COc1ccc(-c2cc(Cc3ccccc3OC)c(N=NCc3ccc(OCCOc4ccc(C=O)cc4OC)c(OC)c3)nn2)cc1 ZINC000049650347 562668092 /nfs/dbraw/zinc/66/80/92/562668092.db2.gz JPXWQZXPWIFJNE-FNTLCPBMSA-N 0 0 648.716 6.485 1 30 KKEFRN O=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3cccc(O)c3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049669641 562668126 /nfs/dbraw/zinc/66/81/26/562668126.db2.gz QZIQXUJICKOVSY-UHFFFAOYSA-N 0 0 695.216 7.761 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049670044 562668199 /nfs/dbraw/zinc/66/81/99/562668199.db2.gz SPZNWKJJCXRWCM-IFDXBLLESA-N 0 0 556.872 8.101 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)OC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049672448 562668273 /nfs/dbraw/zinc/66/82/73/562668273.db2.gz GXQVUYCPGXDGED-MVCWHVMQSA-N 0 0 693.925 8.272 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049682582 562669159 /nfs/dbraw/zinc/66/91/59/562669159.db2.gz BPUATNZEQPJMMQ-MFPRWDDGSA-N 0 0 735.966 6.700 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049682589 562669170 /nfs/dbraw/zinc/66/91/70/562669170.db2.gz BPUATNZEQPJMMQ-RREXCDPXSA-N 0 0 735.966 6.700 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccc(OC)c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049694598 562669540 /nfs/dbraw/zinc/66/95/40/562669540.db2.gz MQTFVEBVRZBCFR-JIGCIIPGSA-N 0 0 646.879 9.529 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccc(C#N)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049695549 562670759 /nfs/dbraw/zinc/67/07/59/562670759.db2.gz ZYCVNYWYHVELLK-JZUUMFCRSA-N 0 0 573.866 8.373 1 30 KKEFRN C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1 ZINC000049708560 562670961 /nfs/dbraw/zinc/67/09/61/562670961.db2.gz CPFHMSRIMIKEMY-HXUWFJFHSA-N 0 0 653.702 6.260 1 30 KKEFRN O=C(COc1ccccc1)NCC1=C[C@@H]2Oc3ccccc3C(=O)C2=CN1c1ncc(Br)cc1Br ZINC000049708991 562671164 /nfs/dbraw/zinc/67/11/64/562671164.db2.gz KOCNXOWDWOVXBE-QHCPKHFHSA-N 0 0 597.263 5.034 1 30 KKEFRN COC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049708823 562671063 /nfs/dbraw/zinc/67/10/63/562671063.db2.gz BVJKYTVCUUCQGU-UHFFFAOYSA-N 0 0 553.490 5.104 1 30 KKEFRN CCOC(=O)/C(=N\O[C@H](C(=O)OC(C)(C)C)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000049722640 562672325 /nfs/dbraw/zinc/67/23/25/562672325.db2.gz LFJQFPZTNSZVNK-QEUHKARMSA-N 0 0 647.797 7.914 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc32)c(Cl)cc1Cl ZINC000049723317 562673210 /nfs/dbraw/zinc/67/32/10/562673210.db2.gz YKKNMIJDQNMCHG-UHFFFAOYSA-N 0 0 568.486 5.458 1 30 KKEFRN Cc1ccc(Nc2nc(N=NCc3cc4c(cc3Br)OCO4)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000049745094 562673662 /nfs/dbraw/zinc/67/36/62/562673662.db2.gz PRAOFIDDTADDKC-KKMKTNMSSA-N 0 0 577.399 5.821 1 30 KKEFRN CN(C)c1ccc2c(CC(=O)NCC#Cc3cc(C(=O)O[C@H]4CC[C@@H]5[C@]4(C)CCCC5(C)C)c(OCC4CC4)cc3OCC3CC3)cc(=O)oc2c1 ZINC000049746268 562674318 /nfs/dbraw/zinc/67/43/18/562674318.db2.gz RJDDAXCYFPKTAK-JJRLKNLOSA-N 0 0 708.896 7.299 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1ccc(OC(C(F)F)C(F)F)cc1)C(F)(F)F ZINC000049746444 562674445 /nfs/dbraw/zinc/67/44/45/562674445.db2.gz YXWCCNXHOXNDGN-RTWAWAEBSA-N 0 0 613.448 7.393 1 30 KKEFRN C#CCNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000049746959 562674657 /nfs/dbraw/zinc/67/46/57/562674657.db2.gz WUERALIFNUNUTD-IREBYWSLSA-N 0 0 507.759 6.077 1 30 KKEFRN CCCCCCCCCC(=O)Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC ZINC000049760095 562676103 /nfs/dbraw/zinc/67/61/03/562676103.db2.gz ORQPYPZOTHSPAT-CDTUYSNOSA-N 0 0 676.891 10.051 1 30 KKEFRN [O-]c1c(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(F)c1F ZINC000049759957 562676111 /nfs/dbraw/zinc/67/61/11/562676111.db2.gz MPHCFBYPDVYFDP-UHFFFAOYSA-N 0 0 644.603 6.675 1 30 KKEFRN CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000049762005 562676239 /nfs/dbraw/zinc/67/62/39/562676239.db2.gz AFBHBOYZUUEZAG-KYJUHHDHSA-N 0 0 531.851 8.069 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCOc1ccc2ccc(=O)oc2c1 ZINC000049761955 562676267 /nfs/dbraw/zinc/67/62/67/562676267.db2.gz ASWQERQPSVCZCY-RRPNLBNLSA-N 0 0 517.707 5.881 1 30 KKEFRN COc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1C#CC#Cc1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC ZINC000049762015 562676316 /nfs/dbraw/zinc/67/63/16/562676316.db2.gz GADVMMGJJHPQAV-WXUKJITCSA-N 0 0 672.734 8.515 1 30 KKEFRN CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049762126 562676350 /nfs/dbraw/zinc/67/63/50/562676350.db2.gz JXZBVPCXTJMYGI-DUKAMUOTSA-N 0 0 690.436 7.113 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049762154 562676374 /nfs/dbraw/zinc/67/63/74/562676374.db2.gz WATYGSXMLVJBSJ-UHFFFAOYSA-N 0 0 564.763 9.349 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000049762695 562676685 /nfs/dbraw/zinc/67/66/85/562676685.db2.gz GYMBDXLYCKMQNC-SFTDATJTSA-N 0 0 567.404 7.014 1 30 KKEFRN OCCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049762943 562676754 /nfs/dbraw/zinc/67/67/54/562676754.db2.gz CMFNOMVMBWQZSY-JOCHJYFZSA-N 0 0 545.451 6.811 1 30 KKEFRN O[C@@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049762967 562676790 /nfs/dbraw/zinc/67/67/90/562676790.db2.gz FKJJMMKURBBIHS-HTAPYJJXSA-N 0 0 563.441 6.759 1 30 KKEFRN CCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCC)CCCC(=O)O1 ZINC000049784683 562683729 /nfs/dbraw/zinc/68/37/29/562683729.db2.gz UFZKIWXDBQIEHC-LOYHVIPDSA-N 0 0 512.772 7.171 1 30 KKEFRN COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(OCC(=O)NCc3ccccc3)c2C#N)cc1OC ZINC000049767859 562677768 /nfs/dbraw/zinc/67/77/68/562677768.db2.gz PCCFJNCFIHXJKE-UHFFFAOYSA-N 0 0 533.628 5.878 1 30 KKEFRN O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn32)c1)c1cccc(C(F)(F)F)c1 ZINC000049774879 562678814 /nfs/dbraw/zinc/67/88/14/562678814.db2.gz SOWMPGHFKGHWIR-UHFFFAOYSA-N 0 0 533.554 5.131 1 30 KKEFRN COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1OC)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049775248 562678954 /nfs/dbraw/zinc/67/89/54/562678954.db2.gz LKODKDXBMSGOOG-MVUOPXTRSA-N 0 0 602.156 5.261 1 30 KKEFRN CCCCCCCN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049777054 562679618 /nfs/dbraw/zinc/67/96/18/562679618.db2.gz OYPCECAIPQIHMU-FCUNLBQESA-N 0 0 562.883 8.629 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C[C@H](n3cnnc3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049777548 562680192 /nfs/dbraw/zinc/68/01/92/562680192.db2.gz 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/nfs/dbraw/zinc/68/43/04/562684304.db2.gz MMYOJHXNQRERLH-RDGATRHJSA-N 0 0 634.591 8.041 1 30 KKEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/N=C/c4ccc(Br)cc4)c2c(C)c1C3 ZINC000049803429 562686136 /nfs/dbraw/zinc/68/61/36/562686136.db2.gz KXRAUYCKOPJRCE-IMCCGGJTSA-N 0 0 558.432 5.291 1 30 KKEFRN CCCCCCCCCCCCOc1cc(C(C)(C)C)c(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C ZINC000049804035 562686320 /nfs/dbraw/zinc/68/63/20/562686320.db2.gz ABJVOKFFSVZWAP-UHFFFAOYSA-O 0 0 658.906 10.845 1 30 KKEFRN CCSc1scc(CC)c1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000049807375 562686376 /nfs/dbraw/zinc/68/63/76/562686376.db2.gz FRDFTCMZQNXBIB-HSZRJFAPSA-N 0 0 560.583 6.823 1 30 KKEFRN O=C(SC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=NCCc3cn(C(=O)c4ccccc4)c(c32)C1=O)c1ccccc1 ZINC000049807602 562686422 /nfs/dbraw/zinc/68/64/22/562686422.db2.gz BRARMIFORKTNOB-JGCGQSQUSA-N 0 0 622.500 5.395 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000049817395 562686849 /nfs/dbraw/zinc/68/68/49/562686849.db2.gz FXYSQWPRTUTCBN-LNPVHEMOSA-N 0 0 740.891 5.746 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000049817397 562686851 /nfs/dbraw/zinc/68/68/51/562686851.db2.gz FXYSQWPRTUTCBN-ISYWUBKLSA-N 0 0 740.891 5.746 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049820250 562686885 /nfs/dbraw/zinc/68/68/85/562686885.db2.gz NLAKWQUBFWCLGN-WXSUSNRXSA-N 0 0 737.978 8.024 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820516 562686941 /nfs/dbraw/zinc/68/69/41/562686941.db2.gz PQBVJRYWJREGLM-QDFFYPHYSA-N 0 0 678.914 7.584 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820519 562686951 /nfs/dbraw/zinc/68/69/51/562686951.db2.gz PQBVJRYWJREGLM-QLETUHIQSA-N 0 0 678.914 7.584 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(C#N)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1ccc(C#N)cc1 ZINC000049833102 562687503 /nfs/dbraw/zinc/68/75/03/562687503.db2.gz RRHONFVNXOYJQF-YDWPMYQYSA-N 0 0 620.746 6.933 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]1CC3)C(C)C ZINC000049833194 562687563 /nfs/dbraw/zinc/68/75/63/562687563.db2.gz IYXWLMDHNIOQRT-KFQADAJUSA-N 0 0 628.847 6.242 1 30 KKEFRN Clc1ccc(/N=N/C(=N\c2nc(-c3c4ccccc4[nH]c3-c3ccc(Cl)cc3)cs2)c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000049841199 562688117 /nfs/dbraw/zinc/68/81/17/562688117.db2.gz XZCKUMXIBJJHGB-XRFBSBTJSA-N 0 0 667.625 12.276 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O ZINC000049841303 562688212 /nfs/dbraw/zinc/68/82/12/562688212.db2.gz XLLZOZXKWJHGQR-CFFVRBKHSA-N 0 0 683.774 7.786 1 30 KKEFRN CC(C)=CC[C@@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]21C ZINC000049841478 562688398 /nfs/dbraw/zinc/68/83/98/562688398.db2.gz DIFMBIWQHJHMSC-NKUCZVAXSA-N 0 0 628.847 5.749 1 30 KKEFRN CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)c2ccc(-c3ccc(C(=O)O[C@@H]4C5=C(C)C6(CC6)[C@@](C)(O)C(=O)C5=CC4(C)C)nc3)nc2)C(=O)[C@](C)(O)C12CC2 ZINC000049852113 562688810 /nfs/dbraw/zinc/68/88/10/562688810.db2.gz LDSPSDWFWJRBOX-HVPIWBAOSA-N 0 0 704.820 5.988 1 30 KKEFRN CCC[C@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1 ZINC000049853437 562688870 /nfs/dbraw/zinc/68/88/70/562688870.db2.gz ODSVUOPSLHETDS-RWSKJCERSA-N 0 0 605.776 5.016 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(OC)C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863724 562689216 /nfs/dbraw/zinc/68/92/16/562689216.db2.gz XJQLVDLCEQKFCM-ZZARKGCKSA-N 0 0 722.967 7.819 1 30 KKEFRN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)Cc1ccccc1 ZINC000049872178 562689855 /nfs/dbraw/zinc/68/98/55/562689855.db2.gz DOYRSNGXUKTQCJ-DZUOILHNSA-N 0 0 501.752 7.291 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000049872189 562689846 /nfs/dbraw/zinc/68/98/46/562689846.db2.gz ITRIRTYXQMAUEA-GGAORHGYSA-N 0 0 549.433 7.688 1 30 KKEFRN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)[C@@H](C)CC ZINC000049872284 562689901 /nfs/dbraw/zinc/68/99/01/562689901.db2.gz WOYDDTBWSDVBRX-BLVAWXTGSA-N 0 0 509.772 7.272 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000049878123 562690440 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CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000070672917 562716500 /nfs/dbraw/zinc/71/65/00/562716500.db2.gz JCEIHOKCTXCFBI-SJQSDZARSA-N 0 0 636.906 5.424 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000071281944 562716730 /nfs/dbraw/zinc/71/67/30/562716730.db2.gz QORAAKFSDXVBCC-IVQJCJPDSA-N 0 0 564.763 9.487 1 30 KKEFRN C=CCN(CC=C)C(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000071295193 562717154 /nfs/dbraw/zinc/71/71/54/562717154.db2.gz MQLLHJKZMQEDGJ-IFDXBLLESA-N 0 0 551.856 7.178 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000071295653 562717316 /nfs/dbraw/zinc/71/73/16/562717316.db2.gz MSVJTPGJVMRXQJ-WMMMYUQOSA-N 0 0 506.683 8.698 1 30 KKEFRN CC[C@@H]1[C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071296064 562717389 /nfs/dbraw/zinc/71/73/89/562717389.db2.gz VMTPNAUHZKNOFF-VNSJUHMKSA-N 0 0 527.484 5.714 1 30 KKEFRN CCCCOC(=O)[C@@]1(C)C(=O)[C@@H](C#N)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000071316736 562718069 /nfs/dbraw/zinc/71/80/69/562718069.db2.gz ADZYBUAOSUFQBS-FREWUPINSA-N 0 0 549.796 7.485 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C(F)(F)F)c1 ZINC000071317455 562718263 /nfs/dbraw/zinc/71/82/63/562718263.db2.gz NAGWYOCNEWWHQT-UHFFFAOYSA-N 0 0 537.582 6.131 1 30 KKEFRN N#Cc1ccc2c(cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc2cccc(OC(F)(F)F)c2)c1 ZINC000071318522 562718567 /nfs/dbraw/zinc/71/85/67/562718567.db2.gz PKSCSZVPUVSFNN-UHFFFAOYSA-N 0 0 553.381 5.435 1 30 KKEFRN CCCCOC(=O)[C@@]1(C)C(=O)[C@@H](C#N)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000071330039 562719115 /nfs/dbraw/zinc/71/91/15/562719115.db2.gz ZLIRTTJFOFKHRI-QRJLRHFCSA-N 0 0 535.813 8.306 1 30 KKEFRN N#CCN1c2ncnn2[C@@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000071341018 562719893 /nfs/dbraw/zinc/71/98/93/562719893.db2.gz PESICKVWBWUCSG-UKILVPOCSA-N 0 0 575.264 6.281 1 30 KKEFRN Cc1ccc(S(=O)(=O)OC[C@H]2CN(C(=O)c3cc4cc(OCCO)ccc4[nH]3)c3cc([N+](=O)[O-])c4ccccc4c32)cc1 ZINC000072105887 562720840 /nfs/dbraw/zinc/72/08/40/562720840.db2.gz RXUIYSLVTSULCG-OAQYLSRUSA-N 0 0 601.637 5.058 1 30 KKEFRN CCCCCCCCc1cc(Cc2ccc(Br)cc2)c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1 ZINC000072105562 562720879 /nfs/dbraw/zinc/72/08/79/562720879.db2.gz QJFPGTJOMNAKSL-USHMODERSA-N 0 0 520.515 7.973 1 30 KKEFRN O=C1c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)O/C1=C\c1ccc(C2CCCCC2)cc1 ZINC000072106475 562721047 /nfs/dbraw/zinc/72/10/47/562721047.db2.gz LDPXNVABPQFIQB-UCMJSZAQSA-N 0 0 516.637 8.509 1 30 KKEFRN O=C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000072106723 562721081 /nfs/dbraw/zinc/72/10/81/562721081.db2.gz ACLNMLLSLISMIP-QHCPKHFHSA-N 0 0 527.455 7.226 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000072107020 562721142 /nfs/dbraw/zinc/72/11/42/562721142.db2.gz FQJHKGGWURKEFO-SMHIPHQGSA-N 0 0 656.857 7.259 1 30 KKEFRN COc1cc(/C=C/C(=O)C(=Cc2cccc(OC)c2OC)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000072110171 562721733 /nfs/dbraw/zinc/72/17/33/562721733.db2.gz LXYZFTBSYDATNO-QHKWOANTSA-N 0 0 516.546 5.081 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ccc(-c4cn(-c5ccc(C(C)=O)cc5)nn4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072114010 562722593 /nfs/dbraw/zinc/72/25/93/562722593.db2.gz KXQXDCMIQQGZLR-MHZYUMTPSA-N 0 0 714.995 10.302 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C(F)(F)F ZINC000072116741 562723192 /nfs/dbraw/zinc/72/31/92/562723192.db2.gz VAFPIRNDSGCQDP-UHFFFAOYSA-N 0 0 636.560 7.192 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN(c4ccccc4F)CC3)n2)cc1C(F)(F)F ZINC000072116847 562723241 /nfs/dbraw/zinc/72/32/41/562723241.db2.gz CINJWZSNABMVCB-UHFFFAOYSA-N 0 0 586.553 6.312 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F ZINC000072116936 562723291 /nfs/dbraw/zinc/72/32/91/562723291.db2.gz VMXXTKKQADBDCX-MGBGTMOVSA-N 0 0 693.133 8.411 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1C(F)(F)F ZINC000072118113 562723373 /nfs/dbraw/zinc/72/33/73/562723373.db2.gz HVIPFNGZIKYYNP-UHFFFAOYSA-N 0 0 581.602 7.305 1 30 KKEFRN CC(C)CC=C1C(=O)c2ccccc2C(=O)C1O[C@]1(CCC(C)C)C(=O)c2ccccc2-c2nc3ccccc3nc21 ZINC000072118454 562723525 /nfs/dbraw/zinc/72/35/25/562723525.db2.gz YWGFYLQOMGIVSQ-BHVANESWSA-N 0 0 558.678 7.911 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN(c4ccccn4)CC3)n2)cc1C(F)(F)F ZINC000072118617 562723599 /nfs/dbraw/zinc/72/35/99/562723599.db2.gz OTCWZVXLYSVPMM-UHFFFAOYSA-N 0 0 569.551 5.568 1 30 KKEFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122099 562724386 /nfs/dbraw/zinc/72/43/86/562724386.db2.gz JVTWXRYPJBCARC-HJAPBBJSSA-N 0 0 662.743 7.399 1 30 KKEFRN O=C(N[C@@H](CSCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000072122117 562724399 /nfs/dbraw/zinc/72/43/99/562724399.db2.gz QDFOYTHIYBSDPW-UDSQPJMRSA-N 0 0 708.837 8.090 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122160 562724427 /nfs/dbraw/zinc/72/44/27/562724427.db2.gz ZRCCITPXCNVMEI-MTGWQFNFSA-N 0 0 654.642 7.195 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072123649 562724803 /nfs/dbraw/zinc/72/48/03/562724803.db2.gz VYQKYBSARMHKHV-GDKPVWDHSA-N 0 0 636.652 7.056 1 30 KKEFRN COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000072135729 562727584 /nfs/dbraw/zinc/72/75/84/562727584.db2.gz IDNUSEYPSRLLLR-FYZVUUHXSA-N 0 0 729.899 7.589 3 30 KKEFRN CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc4ccccc43)C[C@H]2C(C#N)(C#N)C(C#N)(C#N)C1 ZINC000072136237 562727835 /nfs/dbraw/zinc/72/78/35/562727835.db2.gz PDJAIWKKOYOADP-WDYNHAJCSA-N 0 0 561.667 5.662 3 30 KKEFRN CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1 ZINC000072142732 562729612 /nfs/dbraw/zinc/72/96/12/562729612.db2.gz VZNWQFCLBMVARX-SSEXGKCCSA-N 0 0 588.751 5.465 1 30 KKEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccc(C#N)cc1F ZINC000072149344 562730060 /nfs/dbraw/zinc/73/00/60/562730060.db2.gz RGJONKKMBWPLQS-KGPYPHOUSA-N 0 0 632.655 5.719 1 30 KKEFRN C#CCn1cc(C2(c3cn(CC#C)c4ccccc34)c3ccccc3N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000072175063 562731253 /nfs/dbraw/zinc/73/12/53/562731253.db2.gz UHAJBGRHIMSVEW-UHFFFAOYSA-N 0 0 529.643 6.744 1 30 KKEFRN CCCCCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072174981 562731263 /nfs/dbraw/zinc/73/12/63/562731263.db2.gz VHGDTTRDOCESLV-GDLZYMKVSA-N 0 0 608.656 5.584 1 30 KKEFRN CCCCCCCCCCn1cc(Cn2c(CC)nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2=O)nn1 ZINC000072175837 562731424 /nfs/dbraw/zinc/73/14/24/562731424.db2.gz VHRVEBYJWCUTQT-UHFFFAOYSA-N 0 0 540.634 6.820 1 30 KKEFRN CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1 ZINC000072181249 562732728 /nfs/dbraw/zinc/73/27/28/562732728.db2.gz AGCHZCQJRQROCK-UMSFTDKQSA-N 0 0 571.725 6.209 1 30 KKEFRN CC(C)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H](O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@@H]2C[C@H]([C@@H]3OC3(C)C)O[C@@H]2O)C1(C)C ZINC000073139983 562733570 /nfs/dbraw/zinc/73/35/70/562733570.db2.gz LEZNRZJCVJRZHO-KGVHMUQSSA-N 0 0 572.827 6.255 1 30 KKEFRN Cc1cc(F)ccc1-c1cc([C@@H]2CNC(=O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073141169 562733719 /nfs/dbraw/zinc/73/37/19/562733719.db2.gz WVTQSEGGUZVYDJ-INIZCTEOSA-N 0 0 581.532 6.778 1 30 KKEFRN C=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 ZINC000073158261 562733911 /nfs/dbraw/zinc/73/39/11/562733911.db2.gz FCKRUGBQFSKMHB-GXWFBVLJSA-N 0 0 624.819 6.178 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@H](OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000073159299 562733984 /nfs/dbraw/zinc/73/39/84/562733984.db2.gz ZLZIDPIFIIHFJI-DEOSSOPVSA-N 0 0 581.474 6.786 1 30 KKEFRN C=C1[C@@H]2C[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)C2=CC[C@@]2(C(=O)OC)CCC(C)(C)C[C@H]12 ZINC000073160056 562734062 /nfs/dbraw/zinc/73/40/62/562734062.db2.gz BWFQDJHFKDFSOB-OVSJMODKSA-N 0 0 510.759 7.669 1 30 KKEFRN CCCCCCCCCCCCCNC(=O)c1cn2c3c(cc(F)c(N4CCN(C)CC4)c3OC[C@@H]2C)c1=O ZINC000073162241 562734174 /nfs/dbraw/zinc/73/41/74/562734174.db2.gz RYINRPFPJJXESK-QHCPKHFHSA-N 0 0 542.740 5.887 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1c2ccccc2c(=O)n(-c2ccccc2)c1=S ZINC000073162995 562734228 /nfs/dbraw/zinc/73/42/28/562734228.db2.gz KZXGGBQUHJHLQD-SXYDXYRXSA-N 0 0 524.730 7.595 1 30 KKEFRN COc1ccc([C@@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)OS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000073166376 562734478 /nfs/dbraw/zinc/73/44/78/562734478.db2.gz AHHWPWPYKNJJCC-XMMPIXPASA-N 0 0 566.503 6.886 1 30 KKEFRN COc1ccc([C@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)OS(=O)(=O)c2cccc(Cl)c2Cl)cc1 ZINC000073166379 562734507 /nfs/dbraw/zinc/73/45/07/562734507.db2.gz AEMHAJWHKJOXDE-QHCPKHFHSA-N 0 0 566.503 6.886 1 30 KKEFRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc21 ZINC000073168287 562734690 /nfs/dbraw/zinc/73/46/90/562734690.db2.gz PVBUPXIEEZIFSQ-YZNPEPIVSA-N 0 0 597.733 6.364 1 30 KKEFRN N#Cc1ccn2c(c1)c(OCOC(COCc1ccccc1)COCc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000073170066 562734867 /nfs/dbraw/zinc/73/48/67/562734867.db2.gz BCCRHZQLNCXMLZ-UHFFFAOYSA-N 0 0 594.711 8.300 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](OS(=O)(=O)c1cccc2ccccc21)c1ccccc1 ZINC000073196213 562735104 /nfs/dbraw/zinc/73/51/04/562735104.db2.gz WXIFPUUZLIVBHE-MHZLTWQESA-N 0 0 517.647 6.724 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000073196554 562735154 /nfs/dbraw/zinc/73/51/54/562735154.db2.gz GKECGCIWNPIHML-MUUNZHRXSA-N 0 0 517.647 6.724 1 30 KKEFRN CCC/C=C/C=C/C=C\CO[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)C(C)C ZINC000073197573 562735454 /nfs/dbraw/zinc/73/54/54/562735454.db2.gz NKOQECBSAYYRBF-NTAHFFFWSA-N 0 0 552.752 5.515 1 30 KKEFRN C[C@H]1CCc2c(C#N)c(NC(=O)Sc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)sc2C1 ZINC000073198234 562735610 /nfs/dbraw/zinc/73/56/10/562735610.db2.gz IIZVNJMYIGBATL-HNNXBMFYSA-N 0 0 506.056 6.970 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OC)c([N+](=O)[O-])cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073222044 562736340 /nfs/dbraw/zinc/73/63/40/562736340.db2.gz TZHLZDKCGIXZEE-PPABVGKBSA-N 0 0 568.667 5.102 1 30 KKEFRN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1 ZINC000073221667 562736345 /nfs/dbraw/zinc/73/63/45/562736345.db2.gz IDWBZRLHHNMOQH-HHHXNRCGSA-N 0 0 542.632 6.065 1 30 KKEFRN O=C1c2cncnc2C(=O)C(Sc2ccc(Br)cc2)=C1Sc1ccc(Br)cc1 ZINC000073223738 562736543 /nfs/dbraw/zinc/73/65/43/562736543.db2.gz FQVLRHMPSIMFER-UHFFFAOYSA-N 0 0 534.254 6.177 1 30 KKEFRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc3ccccc3c2)cc1 ZINC000073224431 562736661 /nfs/dbraw/zinc/73/66/61/562736661.db2.gz JJEYLRNMVPXBPE-GDLZYMKVSA-N 0 0 502.570 6.151 1 30 KKEFRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2Br)cc1 ZINC000073224434 562736663 /nfs/dbraw/zinc/73/66/63/562736663.db2.gz ZIRBTKGCLHBABY-VWLOTQADSA-N 0 0 549.396 5.899 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(C2CC2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000073224450 562736698 /nfs/dbraw/zinc/73/66/98/562736698.db2.gz GFQNLYSOTQBZGR-ADKRDUOOSA-N 0 0 609.582 9.622 1 30 KKEFRN CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C(=O)C1=C2C3=COC([C@H]4C(=O)C[C@H](O)C[C@@H]4C)=CC3=CC(=O)[C@@]2(C)OC1=O ZINC000073224924 562736782 /nfs/dbraw/zinc/73/67/82/562736782.db2.gz FERMTFXLLHKKDC-YHMRFPSRSA-N 0 0 534.649 5.026 1 30 in-vitro KKEFRN CCCCCCCC[C@@H](c1nc2cc(C)c(C)cc2[nH]1)n1c2ccccc2nc(-c2ccccc2Br)c1=O ZINC000073242402 562736959 /nfs/dbraw/zinc/73/69/59/562736959.db2.gz ZEGCEDPDHKICAF-LJAQVGFWSA-N 0 0 571.563 8.659 3 30 KKEFRN C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@]45C[C@]35CC[C@]12C)[C@@H](C)CO ZINC000073275145 562737285 /nfs/dbraw/zinc/73/72/85/562737285.db2.gz TWPRESPPOZCYON-ZVYNCBAASA-N 0 0 568.751 5.244 1 30 KKEFRN CCCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccc(OCCCCC)cc3)s2)cc1 ZINC000073280256 562737385 /nfs/dbraw/zinc/73/73/85/562737385.db2.gz ZJAANTKRAXMSFX-NHQGMKOOSA-N 0 0 508.732 9.709 1 30 KKEFRN CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)C1=C(C)OC[C@H](C)C1 ZINC000073280441 562737456 /nfs/dbraw/zinc/73/74/56/562737456.db2.gz DWOHOKAMZBGDTI-PXYKBDCYSA-N 0 0 542.757 6.654 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000073291818 562737485 /nfs/dbraw/zinc/73/74/85/562737485.db2.gz XYYBIGZRYVVKHM-IZZNHLLZSA-N 0 0 615.590 5.713 1 30 KKEFRN COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)nc(N)c2C#N)c2ccccc12 ZINC000073315319 562738079 /nfs/dbraw/zinc/73/80/79/562738079.db2.gz LPWIZSKSAKBHAM-UHFFFAOYSA-N 0 0 561.567 8.342 1 30 KKEFRN Cc1cccc(N2C(=O)/C(=C/c3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000073336956 562738262 /nfs/dbraw/zinc/73/82/62/562738262.db2.gz ASMQSVPFLBCFQD-VEILYXNESA-N 0 0 553.022 6.333 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOC(=O)Nc5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)Nc1ccccc1 ZINC000073417689 562738746 /nfs/dbraw/zinc/73/87/46/562738746.db2.gz KXCPDFHIHPGJME-NZDLWAJGSA-N 0 0 541.692 8.171 1 30 KKEFRN CCCCCCCN1c2ccccc2[C@](O)(c2ccc([C@]3(O)C(=O)N(CCCCCCC)c4ccccc43)s2)C1=O ZINC000073410437 562738771 /nfs/dbraw/zinc/73/87/71/562738771.db2.gz RBAXLWYUWUWQLG-HEVIKAOCSA-N 0 0 574.787 6.854 1 30 KKEFRN C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)Nc1ccc(N(C)C)cc1 ZINC000082139759 562739234 /nfs/dbraw/zinc/73/92/34/562739234.db2.gz VBFGIXSIKCJPGC-VZTICFFMSA-N 0 0 688.906 6.995 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[C@@H]1CCC[C@H]1CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000082152940 562740099 /nfs/dbraw/zinc/74/00/99/562740099.db2.gz PDXSGFGFRIPCET-URLMMPGGSA-O 0 0 534.783 8.273 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4C(=O)N(C5CCCCC5)[C@@H]4/C=C/c4ccccc4)nn3)cc2)cc1 ZINC000082155244 562740499 /nfs/dbraw/zinc/74/04/99/562740499.db2.gz HFVZEZJEOWPQCD-QLFFXWPLSA-N 0 0 588.708 6.560 1 30 KKEFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2cc(OC)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 ZINC000082156270 562740684 /nfs/dbraw/zinc/74/06/84/562740684.db2.gz FVCSQSHNFJTPST-FMAJSODUSA-N 0 0 630.715 6.872 1 30 KKEFRN C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)([C@H]12)[C@H](OC(=O)c1cccnc1)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OCCC)[C@@H]1[C@H]3OC(C)=O ZINC000082185127 562742229 /nfs/dbraw/zinc/74/22/29/562742229.db2.gz BJVNKFVIGCVQAY-WJGXHITKSA-N 0 0 702.801 5.080 1 30 KKEFRN CN(/N=C/c1ccc(OCc2cccc(COc3ccc(C=O)cc3)n2)cc1)c1cnn(-c2ccc(Cl)cc2Cl)c(=O)c1Cl ZINC000082185266 562742259 /nfs/dbraw/zinc/74/22/59/562742259.db2.gz PZMYCWQQZNWGGH-ODQASSKESA-N 0 0 648.934 7.029 1 30 KKEFRN CCCCc1c(C(=O)OC(C)(C)C)cc(C#Cc2cc(C(=O)OC(C)(C)C)c(CCCC)c(C(=O)OC(C)(C)C)c2)cc1C(=O)OC(C)(C)C ZINC000082191642 562742690 /nfs/dbraw/zinc/74/26/90/562742690.db2.gz XRKVAFCYQGSSSB-UHFFFAOYSA-N 0 0 690.918 9.593 1 30 KKEFRN N#Cc1cccc(C(=O)[C@H](Nc2ccc(Cl)cc2)N[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 ZINC000084422476 562743054 /nfs/dbraw/zinc/74/30/54/562743054.db2.gz BLCSSYPEKDJKEN-AZGAKELHSA-N 0 0 524.839 6.367 1 30 KKEFRN CCCCN(CCCC)CN1c2ccc(Cl)cc2/C(=N/c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)C1=O ZINC000084466281 562743145 /nfs/dbraw/zinc/74/31/45/562743145.db2.gz GQVHCPYUZTZNGW-LSWMGQQCSA-N 0 0 595.144 5.656 1 30 KKEFRN Fc1ccc(C(Cn2nnc3ccccc32)N=Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 ZINC000084601953 562743976 /nfs/dbraw/zinc/74/39/76/562743976.db2.gz CVGJYWQJZWISOK-GXBUFBABSA-N 0 0 564.490 7.248 1 30 KKEFRN O=[N+]([O-])c1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000084603488 562744173 /nfs/dbraw/zinc/74/41/73/562744173.db2.gz DOPBVCUYHCVWND-UCMJSZAQSA-N 0 0 591.497 7.017 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084617885 562745011 /nfs/dbraw/zinc/74/50/11/562745011.db2.gz CRISOXUVYKKAMM-AEFFLSMTSA-N 0 0 625.496 6.933 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCC6CCOCC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084633497 562745755 /nfs/dbraw/zinc/74/57/55/562745755.db2.gz OVAAZMHACKUMEH-KNPCULJYSA-N 0 0 568.839 7.298 1 30 KKEFRN Brc1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 ZINC000084634398 562745869 /nfs/dbraw/zinc/74/58/69/562745869.db2.gz HNTINVNXIIJZGU-OOAXWGSJSA-N 0 0 568.298 6.596 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C/C=C/[C@@](O)(C(C)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084635157 562746117 /nfs/dbraw/zinc/74/61/17/562746117.db2.gz ALXSXXXETIDKKV-GZNNEHOLSA-N 0 0 606.732 8.557 1 30 KKEFRN O=[N+]([O-])c1ccc(C(Cn2nnc3ccccc32)N=Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 ZINC000084635607 562746204 /nfs/dbraw/zinc/74/62/04/562746204.db2.gz CRGNIDONIXSSAM-UCMJSZAQSA-N 0 0 591.497 7.017 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084635840 562746243 /nfs/dbraw/zinc/74/62/43/562746243.db2.gz VWQOBAROGRCNBF-QUCCMNQESA-N 0 0 599.494 7.762 1 30 KKEFRN C=CCN[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1 ZINC000084653244 562746769 /nfs/dbraw/zinc/74/67/69/562746769.db2.gz CILAZGTYPHWCQA-JZLGGWOASA-N 0 0 583.665 6.478 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Cl)C(=O)C(c4c5ccccc5[nH]c4-c4ccc(C)cc4)=C(Cl)C3=O)c2c1 ZINC000084653903 562747023 /nfs/dbraw/zinc/74/70/23/562747023.db2.gz KSDFUCXNBBRANW-UHFFFAOYSA-N 0 0 541.434 7.693 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2ccc(C)cc2)CC1 ZINC000084668366 562747562 /nfs/dbraw/zinc/74/75/62/562747562.db2.gz LBVBOKAMWAZSFX-KBUNHRSCSA-N 0 0 552.800 6.419 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc(F)cc2s1 ZINC000084668996 562747839 /nfs/dbraw/zinc/74/78/39/562747839.db2.gz VLEFCFBASOATKN-WEVVVXLNSA-N 0 0 552.580 5.383 1 30 KKEFRN COc1ccc(/C=C/C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 ZINC000084669233 562747961 /nfs/dbraw/zinc/74/79/61/562747961.db2.gz ZQWFYYNRDFGEPW-UTLPMFLDSA-N 0 0 560.599 5.392 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc(C)c(C)cc2s1 ZINC000084669695 562748011 /nfs/dbraw/zinc/74/80/11/562748011.db2.gz RWBDGNFFKVQQHA-VQHVLOKHSA-N 0 0 562.644 5.861 1 30 KKEFRN FC(F)(F)c1cc(-c2csc(N=NC(Cn3cncn3)c3ccc(Cl)cc3)n2)cc(C(F)(F)F)c1 ZINC000084670409 562748259 /nfs/dbraw/zinc/74/82/59/562748259.db2.gz JWMJTYMXHZPYRA-KYHGBAKBSA-N 0 0 530.885 6.609 1 30 KKEFRN 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(C)n2)C[C@H]1C ZINC000084671030 562748438 /nfs/dbraw/zinc/74/84/38/562748438.db2.gz ZSYUGKBEHCAXRL-SZNDQCEHSA-N 0 0 624.508 7.158 1 30 KKEFRN COc1cc(C=C(Oc2ccc(C=NNc3ccnc4cc(Cl)ccc43)cc2)C(=O)c2ccc(Cl)cc2)cc(OC)c1OC ZINC000084671466 562748607 /nfs/dbraw/zinc/74/86/07/562748607.db2.gz FSFMOJWYSXWREZ-GEGJFKBGSA-N 0 0 628.512 8.316 1 30 KKEFRN Clc1ccccc1Cn1cc(CN=Nc2nc3ccsc3c(N3CCOCC3)n2)c2ccccc21 ZINC000084687626 562748960 /nfs/dbraw/zinc/74/89/60/562748960.db2.gz MQPJHRRZKJGNQQ-RWPZCVJISA-N 0 0 503.031 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KKEFRN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CCCCC3)nc21 ZINC000148198744 562840510 /nfs/dbraw/zinc/84/05/10/562840510.db2.gz OTZRHVHQEGPWMU-UHFFFAOYSA-N 0 0 506.614 5.516 1 30 KKEFRN CCOC(=O)N1CCc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)nc2C1 ZINC000150223209 562843010 /nfs/dbraw/zinc/84/30/10/562843010.db2.gz UJXTWBDLQAESEI-UHFFFAOYSA-N 0 0 537.664 5.750 1 30 KKEFRN CCc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCC2)nc1 ZINC000150337717 562843076 /nfs/dbraw/zinc/84/30/76/562843076.db2.gz DHBZNEAWYSUACT-UHFFFAOYSA-N 0 0 511.601 5.079 1 30 KKEFRN COCCN(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C)cn1 ZINC000150330441 562843085 /nfs/dbraw/zinc/84/30/85/562843085.db2.gz DIZFYXUPMHJNNB-UHFFFAOYSA-N 0 0 543.643 5.006 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(Br)cc3)=C(C(=O)/C=C/c3ccc(Br)cc3)[C@H](c3ccc(Cl)cc3)N12 ZINC000150542654 562844265 /nfs/dbraw/zinc/84/42/65/562844265.db2.gz BVDZZJNUTPTNEK-OUDQMPBSSA-N 0 0 652.839 9.436 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150569374 562845055 /nfs/dbraw/zinc/84/50/55/562845055.db2.gz SJFWJQPLIFYJIR-VBQHWPQBSA-N 0 0 652.622 6.109 1 30 KKEFRN Fc1ccc(NCn2nc(COc3ccc(Cl)cc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)cc1Cl ZINC000150571296 562845090 /nfs/dbraw/zinc/84/50/90/562845090.db2.gz NDAYTUDTIBZUCN-RPUDKEGQSA-N 0 0 637.351 8.958 1 30 KKEFRN O=[N+]([O-])/N=C1/N(Cc2ccc(Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C4=N\[N+](=O)[O-])cc3)cc2)CCN1Cc1ccc(Cl)nc1 ZINC000150571474 562845102 /nfs/dbraw/zinc/84/51/02/562845102.db2.gz JZJWGYOBTIWNQF-VDUYVMHVSA-N 0 0 703.591 5.105 1 30 KKEFRN CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000150591060 562846189 /nfs/dbraw/zinc/84/61/89/562846189.db2.gz BHCDLVJZEUNTHT-FYYLOGMGSA-N 0 0 710.905 8.468 1 30 KKEFRN COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc4c3)ccc2[nH]1)c1ccccc1 ZINC000150598859 562846936 /nfs/dbraw/zinc/84/69/36/562846936.db2.gz OQYOCXJNKRHPOO-CDBYGCFJSA-N 0 0 778.870 6.361 1 30 KKEFRN CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(Cl)cc3Cl)C(=O)[C@@]3(C2)[C@H](c2ccc(Cl)cc2Cl)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603179 562847402 /nfs/dbraw/zinc/84/74/02/562847402.db2.gz GPPGIVRQQSJCJT-ZJXUGDSISA-N 0 0 815.585 7.457 1 30 KKEFRN CC1(C)OC2=C(C(=O)C3=C(C2=O)[C@@H]2c4cc(Br)cc(Br)c4OC[C@@H]2C(C)(C)O3)[C@H]2c3cc(Br)cc(Br)c3CO[C@H]21 ZINC000150605391 562847773 /nfs/dbraw/zinc/84/77/73/562847773.db2.gz IJWMZDYBFAUURF-PIYQJHRBSA-N 0 0 800.132 7.789 1 30 KKEFRN C=C1C[C@](Cn2nc(C)c(=O)n(C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000150610336 562848337 /nfs/dbraw/zinc/84/83/37/562848337.db2.gz HBRVZXNJEKSVGW-PVXQIPPMSA-N 0 0 651.719 5.845 1 30 KKEFRN C=C1C[C@](Cn2c(=O)c(C)nn(C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000150610335 562848350 /nfs/dbraw/zinc/84/83/50/562848350.db2.gz HBRVZXNJEKSVGW-IOLBBIBUSA-N 0 0 651.719 5.845 1 30 KKEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(Cl)cc3)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150611413 562848447 /nfs/dbraw/zinc/84/84/47/562848447.db2.gz ILXNNUYOHQCYAD-MFQFGZPMSA-N 0 0 668.197 5.572 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2C(C)(C)C1 ZINC000150613024 562848623 /nfs/dbraw/zinc/84/86/23/562848623.db2.gz XUGQPGJBWDVKNW-KRDVMPNMSA-N 0 0 757.099 10.296 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccc(N(C)C)cc3)sc2C(C)(C)C1 ZINC000150613550 562848704 /nfs/dbraw/zinc/84/87/04/562848704.db2.gz GWZFKVCRFDQYIY-MMWHYUMTSA-N 0 0 755.171 10.454 1 30 KKEFRN Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)C(=O)C(=O)C3=CNc1cccc3c(N)cccc13)C(=CNc1cccc3c(N)cccc13)C(=O)C(=O)C2C(C)C ZINC000150613654 562848733 /nfs/dbraw/zinc/84/87/33/562848733.db2.gz LVLUIRKIYAGJMP-XCKRHRGHSA-N 0 0 766.942 11.363 1 30 KKEFRN CCCCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000169210813 562851660 /nfs/dbraw/zinc/85/16/60/562851660.db2.gz JQDJSPNLOAYMNA-SIKLNZKXSA-N 0 0 638.535 7.398 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCO)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000169221671 562851665 /nfs/dbraw/zinc/85/16/65/562851665.db2.gz INPCWJVUNLFIIO-WIYYLYMNSA-N 0 0 640.507 6.073 1 30 KKEFRN CC(C)C#C[C@H](c1ccc(C2(C(F)(F)F)N=N2)cc1)[N@@H+]1CC[C@@H](CC(=O)[O-])C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169290934 562851840 /nfs/dbraw/zinc/85/18/40/562851840.db2.gz CTIXSYGGXMDSBQ-DQMJNTIXSA-N 0 0 551.531 7.515 1 30 KKEFRN COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C/CC/C(C)=C\C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]12)O3 ZINC000169291877 562851959 /nfs/dbraw/zinc/85/19/59/562851959.db2.gz YWSCHMMHSRZNFA-PZRNNBKASA-N 0 0 696.922 6.085 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccs3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000169293305 562852065 /nfs/dbraw/zinc/85/20/65/562852065.db2.gz FYFTYARJWCTIHC-WIYYLYMNSA-N 0 0 519.482 7.069 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/O[C@@H]6C=CCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297782 562852588 /nfs/dbraw/zinc/85/25/88/562852588.db2.gz OCEAZIGNHSBUJM-RVWYGJSXSA-N 0 0 623.831 7.228 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000169303684 562853233 /nfs/dbraw/zinc/85/32/33/562853233.db2.gz VJGYULRZMMUSRH-WDNFYWAWSA-N 0 0 625.807 5.184 3 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3c(OC)cc(OC)cc3OC)cc2)c(OC)c1 ZINC000169306874 562853630 /nfs/dbraw/zinc/85/36/30/562853630.db2.gz LFMHIDSOWHRMCC-PHEQNACWSA-N 0 0 518.562 5.530 1 30 KKEFRN Clc1cccc(NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307707 562853912 /nfs/dbraw/zinc/85/39/12/562853912.db2.gz SJUBDPRJWNKMDW-UHFFFAOYSA-N 0 0 625.387 9.832 1 30 KKEFRN Clc1cccc(NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000169307706 562853942 /nfs/dbraw/zinc/85/39/42/562853942.db2.gz INLNNXHOXGZSJE-UHFFFAOYSA-N 0 0 611.360 9.442 1 30 KKEFRN Clc1ccc2c(c1)nccc2NCCCN=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000169309934 562854525 /nfs/dbraw/zinc/85/45/25/562854525.db2.gz ZSONZSUPWQLGDG-UHFFFAOYSA-N 0 0 590.942 9.179 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310097 562854651 /nfs/dbraw/zinc/85/46/51/562854651.db2.gz TXSSCSFNUZUBDX-MUUNZHRXSA-N 0 0 562.674 5.347 1 30 KKEFRN COc1cc(/C=C/C=C/C(=O)c2cccc(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC ZINC000169310186 562854655 /nfs/dbraw/zinc/85/46/55/562854655.db2.gz FVLSZVAZLRLHIP-XUPLYHMQSA-N 0 0 570.638 6.643 1 30 KKEFRN C=C(c1ccc(C(=O)OCc2c(C)n(C)c3c2C(=O)C(OC)=C(C)C3=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000169311924 562855226 /nfs/dbraw/zinc/85/52/26/562855226.db2.gz LVARIWDWVCUKKF-UHFFFAOYSA-N 0 0 579.737 7.709 1 30 KKEFRN O=C(N[C@@H](CS)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccccc1)NC(=O)c1ccccc1 ZINC000169312868 562855432 /nfs/dbraw/zinc/85/54/32/562855432.db2.gz WFYCPDPQFJDEOL-KYERJPCBSA-N 0 0 576.763 5.076 1 30 KKEFRN COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312875 562855475 /nfs/dbraw/zinc/85/54/75/562855475.db2.gz LBVILKRWFFRJCT-XWBFJZKFSA-N 0 0 606.789 5.084 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1OC(=O)c1ccccc1 ZINC000169315078 562855779 /nfs/dbraw/zinc/85/57/79/562855779.db2.gz AFGAWQNLOJHERU-CEZINVBNSA-N 0 0 738.321 7.526 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1OCc1ccccc1 ZINC000169315069 562855786 /nfs/dbraw/zinc/85/57/86/562855786.db2.gz UQUVBYXNCQATIA-SSDSLEIASA-N 0 0 724.338 7.886 1 30 KKEFRN C=CCCCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCCCC=C ZINC000169328562 562858381 /nfs/dbraw/zinc/85/83/81/562858381.db2.gz KVYQMPPEMGTSSF-UDKDNODWSA-N 0 0 557.732 6.090 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@]23C)[C@]1(C)/C=N/O ZINC000169332434 562859162 /nfs/dbraw/zinc/85/91/62/562859162.db2.gz TTZPVWGUIXVNCJ-KBKKULSPSA-N 0 0 617.871 8.903 1 30 KKEFRN C=C1CCC[C@@H]2N(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000169343023 562861082 /nfs/dbraw/zinc/86/10/82/562861082.db2.gz AIILXRMARSQDKQ-SVBPBHIXSA-N 0 0 656.451 6.680 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000169346699 562861856 /nfs/dbraw/zinc/86/18/56/562861856.db2.gz YTZSVQVQSBJKCP-ZOBYYNCJSA-N 0 0 552.664 5.058 1 30 KKEFRN CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1C ZINC000169349028 562862409 /nfs/dbraw/zinc/86/24/09/562862409.db2.gz LJSYRGXNNVAHKA-QFIPXVFZSA-N 0 0 528.483 5.370 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H](N)Cc5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000169349372 562862482 /nfs/dbraw/zinc/86/24/82/562862482.db2.gz ZNEHQDREEGGBJP-SJYWEGTMSA-N 0 0 631.898 7.622 1 30 KKEFRN CC(C)Oc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000169349431 562862508 /nfs/dbraw/zinc/86/25/08/562862508.db2.gz ZZVXQCTUOUEHOG-PVAZPRTOSA-N 0 0 677.561 8.826 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O ZINC000169349420 562862528 /nfs/dbraw/zinc/86/25/28/562862528.db2.gz LEKHCXIJMKPRPS-XMMPIXPASA-N 0 0 576.384 7.253 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1 ZINC000169349682 562862697 /nfs/dbraw/zinc/86/26/97/562862697.db2.gz KQYDPVOKMJJFAX-PBBNMVCDSA-N 0 0 552.472 6.415 1 30 KKEFRN CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cc(C#N)n2)c1 ZINC000169350856 562862959 /nfs/dbraw/zinc/86/29/59/562862959.db2.gz RZQLPZYUBBZNOF-UHFFFAOYSA-N 0 0 617.634 5.669 1 30 KKEFRN CCCCCCCCCCn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 ZINC000169351936 562863007 /nfs/dbraw/zinc/86/30/07/562863007.db2.gz TZRGKEVKCLKCNL-UHFFFAOYSA-N 0 0 585.557 5.378 1 30 KKEFRN Nc1nc(OCc2cn(-c3nn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4nc(C(F)(F)F)ccc34)nn2)cc(C(F)(F)F)n1 ZINC000169351947 562863011 /nfs/dbraw/zinc/86/30/11/562863011.db2.gz OZZIRRGNEFNNGY-UHFFFAOYSA-N 0 0 891.387 8.400 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3ccc(N4CCOCC4)c(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000169351874 562863023 /nfs/dbraw/zinc/86/30/23/562863023.db2.gz CYCYTHVGGKTVRT-MXMVYELPSA-N 0 0 671.751 6.013 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3cccc(N)c3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353324 562863458 /nfs/dbraw/zinc/86/34/58/562863458.db2.gz XTZXCTZEHPYKNT-SGLKGKARSA-N 0 0 612.818 5.371 1 30 KKEFRN C/C(=N\n1c(/N=C/c2cccc(Cl)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000169353777 562863577 /nfs/dbraw/zinc/86/35/77/562863577.db2.gz IIAFZSBOJORNAI-ZTYKHXBDSA-N 0 0 560.961 5.719 1 30 KKEFRN CC[C@@H]1[C@@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000169354190 562863638 /nfs/dbraw/zinc/86/36/38/562863638.db2.gz VMTPNAUHZKNOFF-URBBEOKESA-N 0 0 527.484 5.714 1 30 KKEFRN C=C(C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C=CCOC[C@]3([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]21)c1ccccc1SC ZINC000169360010 562864109 /nfs/dbraw/zinc/86/41/09/562864109.db2.gz PAQJPEMZBIYXOB-MXBNEJNWSA-N 0 0 738.940 6.491 1 30 KKEFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCCC/N=C/O[C@@H]2CCCCO2)s1 ZINC000169685394 562865081 /nfs/dbraw/zinc/86/50/81/562865081.db2.gz IMTUOFVITGCQSJ-NFUYUURDSA-N 0 0 597.700 6.126 1 30 KKEFRN CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)C[C@@H]1c1ccc(Cl)cc1 ZINC000169698935 562867472 /nfs/dbraw/zinc/86/74/72/562867472.db2.gz LMGPPGCBLCWVEZ-MVSFAKPFSA-N 0 0 576.072 5.478 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NC3CC(F)(F)C3)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c1Cl ZINC000169701073 562867952 /nfs/dbraw/zinc/86/79/52/562867952.db2.gz UMCQLWIWWQSKDU-UHFFFAOYSA-N 0 0 743.527 8.135 1 30 KKEFRN COc1cnc(C#N)nc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705662 562869568 /nfs/dbraw/zinc/86/95/68/562869568.db2.gz TWQAHQGAIWCVQZ-DEOSSOPVSA-N 0 0 533.419 6.166 1 30 KKEFRN COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705703 562869620 /nfs/dbraw/zinc/86/96/20/562869620.db2.gz VMBMBKAFWBLORZ-RUZDIDTESA-N 0 0 535.406 7.207 1 30 KKEFRN Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)[C@@]4(c5ncc(Br)cc5F)CCN4C(=O)OC(C)(C)C)C3)c(Cl)c2)ccn1 ZINC000169705944 562869824 /nfs/dbraw/zinc/86/98/24/562869824.db2.gz MNVJYJUEHVOPSA-OENRQRNLSA-N 0 0 802.123 5.459 1 30 KKEFRN O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CC[C@@H](c3cc(C(F)(F)F)ccc3C3=CCCC3)N12 ZINC000169709048 562870318 /nfs/dbraw/zinc/87/03/18/562870318.db2.gz CXQCYKXZNWAVQF-FDFHNCONSA-N 0 0 549.433 8.707 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709073 562870365 /nfs/dbraw/zinc/87/03/65/562870365.db2.gz PIIYFZSBOOECAZ-JCYRPKCISA-N 0 0 624.557 7.691 1 30 KKEFRN COc1ccc([C@@H]2CCC(=O)N[C@@H]2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709095 562870394 /nfs/dbraw/zinc/87/03/94/562870394.db2.gz RJAXAOZBMJAVJN-SBKJMMMWSA-N 0 0 700.598 9.198 1 30 KKEFRN COc1ccc([C@@H]2CC(=O)N[C@H]2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709103 562870404 /nfs/dbraw/zinc/87/04/04/562870404.db2.gz FEKHTNHCCYVFAW-SXSDHPQRSA-N 0 0 686.571 8.808 1 30 KKEFRN Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(C)nn([C@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710217 562870526 /nfs/dbraw/zinc/87/05/26/562870526.db2.gz OMDWVRKVNSDAJJ-LJQANCHMSA-N 0 0 554.601 5.008 1 30 KKEFRN CCCC[C@H](CC)COC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000195205899 562871537 /nfs/dbraw/zinc/87/15/37/562871537.db2.gz CRNVZYOYJVNJSA-RNHNHXFSSA-N 0 0 694.643 8.814 1 30 KKEFRN C[Si](C)(C)CC[C@@H](CCC(F)(F)F)[N@@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000195251549 562871589 /nfs/dbraw/zinc/87/15/89/562871589.db2.gz XCIBTYSKLIBYCP-QWFCFKBJSA-N 0 0 533.576 7.618 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](N2c3cc([N+](=O)[O-])ccc3/C(=N/NC(N)=S)C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195410561 562871762 /nfs/dbraw/zinc/87/17/62/562871762.db2.gz ACKPBKMCUIQPPC-VQPPZWOSSA-N 0 0 719.858 5.092 1 30 KKEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c(C)c(C(=O)OCC)n7ccccc67)n5)ccc4[C@@H]3CC[C@@]21C ZINC000195455478 562871914 /nfs/dbraw/zinc/87/19/14/562871914.db2.gz PHILXGCQEOAJPP-BNWPXOGXSA-N 0 0 594.687 6.428 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000201511559 562873511 /nfs/dbraw/zinc/87/35/11/562873511.db2.gz NXBDTIZSKZYBRI-ODTCIBSJSA-N 0 0 561.698 5.735 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3c(cccc3OC)[nH]2)o1 ZINC000204758388 562874568 /nfs/dbraw/zinc/87/45/68/562874568.db2.gz VPEYPVPNDMIFEL-FQEVSTJZSA-N 0 0 504.568 5.385 1 30 KKEFRN 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/nfs/dbraw/zinc/87/68/42/562876842.db2.gz CXSJHIJBMDWYPB-SSQYTKQRSA-N 0 0 562.592 5.651 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000213422976 562877208 /nfs/dbraw/zinc/87/72/08/562877208.db2.gz FKSBYESEMYJJHL-KNHXXRFOSA-N 0 0 543.708 5.596 1 30 KKEFRN CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000213428817 562877210 /nfs/dbraw/zinc/87/72/10/562877210.db2.gz ZWHGWUJFPYMQHK-LWQYYNMXSA-N 0 0 623.769 6.764 1 30 KKEFRN C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C#N)cc5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217566694 562877598 /nfs/dbraw/zinc/87/75/98/562877598.db2.gz JPMVTIGHBDXBLG-BCRBLDSWSA-N 0 0 693.808 5.159 1 30 KKEFRN CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c1c(-c1ccc(C(F)(F)F)nc1)c(F)cc2O ZINC000220379639 562878453 /nfs/dbraw/zinc/87/84/53/562878453.db2.gz IADJPQJCZWGCOW-UHFFFAOYSA-N 0 0 620.525 8.584 1 30 KKEFRN Cc1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3ccc(C(C)C)cc3)c2C#N)cc1 ZINC000222130414 562879730 /nfs/dbraw/zinc/87/97/30/562879730.db2.gz YMWJCWJSMUJNMY-UHFFFAOYSA-N 0 0 618.727 5.818 1 30 KKEFRN CC(C)c1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3ccccc3O)c2C#N)cc1 ZINC000222123795 562879759 /nfs/dbraw/zinc/87/97/59/562879759.db2.gz UMBFEWOSYAPDPS-UHFFFAOYSA-N 0 0 620.699 5.215 1 30 KKEFRN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1nc(C#N)c-2[nH]1 ZINC000223870884 562880203 /nfs/dbraw/zinc/88/02/03/562880203.db2.gz RGSXXHYYBMCKMJ-JHMXWDHMSA-N 0 0 673.073 6.534 1 30 KKEFRN COc1cnc(C#N)cc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224060347 562880214 /nfs/dbraw/zinc/88/02/14/562880214.db2.gz HVRFIYKARUWFKC-AREMUKBSSA-N 0 0 563.445 5.335 1 30 KKEFRN Cc1cc(Cl)ccc1[C@@H]1c2c(nn(-c3ccc(C#N)cc3C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F ZINC000224060891 562880229 /nfs/dbraw/zinc/88/02/29/562880229.db2.gz VCGVUTSFODIAFH-MUUNZHRXSA-N 0 0 533.434 7.680 1 30 KKEFRN CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CC[C@@H]4[C@@H]5CNC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)CCCCCC2)cc1 ZINC000253635751 562882250 /nfs/dbraw/zinc/88/22/50/562882250.db2.gz CBUXLBQVPVOWAL-MWPVITATSA-N 0 0 544.824 7.565 1 30 KKEFRN CCOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2=O ZINC000253676260 562882765 /nfs/dbraw/zinc/88/27/65/562882765.db2.gz OBYSINAPAOIKAP-CLEYSRQWSA-N 0 0 512.731 6.070 1 30 KKEFRN O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2Cl)c1)NO ZINC000299823445 562882887 /nfs/dbraw/zinc/88/28/87/562882887.db2.gz DRDFISAIVFBSPS-ZBWUASRJSA-N 0 0 524.404 5.413 1 30 KKEFRN C#CCN1c2ccccc2[C@@]2(C1=O)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C ZINC000299826095 562883766 /nfs/dbraw/zinc/88/37/66/562883766.db2.gz YUGXUJGUZOFZBV-JDDRPVQOSA-N 0 0 626.720 6.318 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299826320 562883837 /nfs/dbraw/zinc/88/38/37/562883837.db2.gz LOLZQGDDYCKGJI-PZIZLRNASA-N 0 0 605.864 6.483 1 30 KKEFRN CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1cccc(C(=O)NCC2(Nc3ccccc3)CC[NH+](Cc3ccccc3)CC2)c1 ZINC000299826530 562883873 /nfs/dbraw/zinc/88/38/73/562883873.db2.gz MFCNLNAJVNURNL-UHFFFAOYSA-N 0 0 656.828 6.791 1 30 KKEFRN CCOc1cc(/C=C2\CN(C(=O)c3cc(/C=C/[C@@H]4C(C)=CCCC4(C)C)on3)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000299827106 562884056 /nfs/dbraw/zinc/88/40/56/562884056.db2.gz NDMYNDPIGZNNAT-DBZNZEAISA-N 0 0 638.761 7.471 1 30 KKEFRN COc1cc(/C=C/C(=O)c2c3c(c(OC)c(C)c2O)[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)cc(OC)c1OC ZINC000299828182 562884360 /nfs/dbraw/zinc/88/43/60/562884360.db2.gz HAHLIGGJPCIPPD-GDSUAUKCSA-N 0 0 610.663 5.863 1 30 KKEFRN Nc1sc(C#Cc2ccccc2)c(CN2CCN(c3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000299828208 562884370 /nfs/dbraw/zinc/88/43/70/562884370.db2.gz SVHGTFLZNYRHPS-UHFFFAOYSA-N 0 0 512.078 5.937 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(C(C)=O)nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299829380 562884881 /nfs/dbraw/zinc/88/48/81/562884881.db2.gz UBFYANVHPNSNFQ-PZIZLRNASA-N 0 0 606.848 7.321 1 30 KKEFRN COc1ccccc1/C=C1\CN(C(=O)c2cc(/C=C/[C@H]3C(C)=CCCC3(C)C)on2)C/C(=C\c2ccccc2OC)C1=O ZINC000299830256 562885165 /nfs/dbraw/zinc/88/51/65/562885165.db2.gz XSOVCMOMZBQNMG-YSPTUAIPSA-N 0 0 578.709 7.280 1 30 KKEFRN CCOC(/C=C/C(=O)c1sc2sc(C(=O)/C=C/C(OCC)(OCC)OCC)c(-c3ccccc3)c2c1C)(OCC)OCC ZINC000299830960 562885438 /nfs/dbraw/zinc/88/54/38/562885438.db2.gz ZHPHIXJEDINJGD-FLFKKZLDSA-N 0 0 630.825 7.943 1 30 KKEFRN C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccc(Br)cc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C ZINC000299831295 562885548 /nfs/dbraw/zinc/88/55/48/562885548.db2.gz YLHIIXPVXLVCFI-ZATIZILZSA-N 0 0 577.512 5.043 1 30 KKEFRN S=c1n(CN2CCOCC2)nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1/N=C/c1ccncc1 ZINC000299832064 562885782 /nfs/dbraw/zinc/88/57/82/562885782.db2.gz RECYKBIPLBMVJF-OCSSWDANSA-N 0 0 554.507 5.622 1 30 KKEFRN CCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000299832252 562885795 /nfs/dbraw/zinc/88/57/95/562885795.db2.gz FOWBUFQXVVPKOE-AREMUKBSSA-N 0 0 639.105 6.548 1 30 KKEFRN CC[C@]1(OC(=O)[C@H](Cc2ccccc2)NC(Cc2ccccc2)=NS(=O)(=O)c2ccc(C)cc2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000299832539 562885844 /nfs/dbraw/zinc/88/58/44/562885844.db2.gz JCQSSLHJUTVMMU-YMOZBSFNSA-N 0 0 766.876 6.170 1 30 KKEFRN S=c1n(CN2CCCCC2)nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1/N=C/c1ccccc1 ZINC000299832796 562885957 /nfs/dbraw/zinc/88/59/57/562885957.db2.gz TWAMTTDPDIMIPR-ZCTHSVRISA-N 0 0 551.547 7.381 1 30 KKEFRN Cc1ccc(-c2ccc([C@]3(C)CC(S(=O)(=O)c4ccc(F)cc4)=C(c4ccc(/C(N)=N\O)cc4)O3)cc2)cc1 ZINC000299833790 562886266 /nfs/dbraw/zinc/88/62/66/562886266.db2.gz IRAVUMFFQMTRRA-HKBQPEDESA-N 0 0 542.632 6.374 1 30 KKEFRN C#CCOc1ccc(C(=O)c2cccc(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1 ZINC000299835046 562886690 /nfs/dbraw/zinc/88/66/90/562886690.db2.gz LNRSPIMWWUBMDF-UHFFFAOYSA-N 0 0 519.641 6.415 1 30 KKEFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1OCC#CCN1CCN(c2ccc(F)cc2)CC1 ZINC000299837566 562887493 /nfs/dbraw/zinc/88/74/93/562887493.db2.gz RLSGJKZSAVMDFI-UHFFFAOYSA-N 0 0 733.473 5.916 1 30 KKEFRN CC[C@H](C)c1cc([C@@H]2c3c(N)c4c(nc3OC3=C2C(=O)CC(C)(C)C3)CCCC4)cc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc21 ZINC000299837903 562887686 /nfs/dbraw/zinc/88/76/86/562887686.db2.gz SOOQECYEPMHRLA-WEZXKFLESA-N 0 0 664.799 8.023 1 30 KKEFRN OC(C1=C(NNC2=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC2)CCC1)(C(F)(F)Cl)C(F)(F)Cl ZINC000299844272 562889247 /nfs/dbraw/zinc/88/92/47/562889247.db2.gz FAYSHFCADZNKIX-XNGDRORRSA-N 0 0 562.112 6.172 1 30 KKEFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(C#N)cc4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 ZINC000299848143 562890173 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5.645 1 30 KKEFRN CCc1cc2c(cc1NC(=O)[C@@H]1CCn3c(nnc3C(F)(F)F)C1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653768978 562911724 /nfs/dbraw/zinc/91/17/24/562911724.db2.gz UHQWTERDVQXMIQ-MRXNPFEDSA-N 0 0 546.553 5.284 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653798212 562913201 /nfs/dbraw/zinc/91/32/01/562913201.db2.gz AWUXQSHEDQFHPS-ZFZVCZRPSA-N 0 0 601.828 8.988 1 30 KKEFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(C#N)cc2)N(c2ccccc2)[C@H]1c1ccccn1 ZINC000653808064 562913750 /nfs/dbraw/zinc/91/37/50/562913750.db2.gz GSIPZXHENXMWMP-VEEOACQBSA-N 0 0 500.602 6.575 1 30 KKEFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(C#N)cc2)N(c2ccccc2)[C@H]1c1cccnc1 ZINC000653812721 562913888 /nfs/dbraw/zinc/91/38/88/562913888.db2.gz TUOFUHMQQPCTOG-SMCANUKXSA-N 0 0 500.602 6.575 1 30 KKEFRN CO[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653813305 562913944 /nfs/dbraw/zinc/91/39/44/562913944.db2.gz MDNBGABATBOAOY-JUQKIHQQSA-N 0 0 573.734 5.489 1 30 KKEFRN CO[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653813303 562913949 /nfs/dbraw/zinc/91/39/49/562913949.db2.gz MDNBGABATBOAOY-DPJKJRSDSA-N 0 0 573.734 5.489 1 30 KKEFRN CO[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653813304 562913965 /nfs/dbraw/zinc/91/39/65/562913965.db2.gz MDNBGABATBOAOY-JIBXKPLWSA-N 0 0 573.734 5.489 1 30 KKEFRN CCCCCCCCCCOc1cc2c(cc1OCC)n(C(=O)N1CCCCC1)cc(C(=O)OCC)c2=O ZINC000653826056 562914403 /nfs/dbraw/zinc/91/44/03/562914403.db2.gz BZTARANNXBSTEL-UHFFFAOYSA-N 0 0 528.690 6.550 1 30 KKEFRN CO/N=C(\Cl)c1cc(/C(=C\CCCc2nc(C)no2)c2cc3c(oc(=O)n3C)c(C)c2)cc(C)c1OC ZINC000653835889 562914702 /nfs/dbraw/zinc/91/47/02/562914702.db2.gz XINQWMOXKAUEAW-KZLGDZGRSA-N 0 0 525.005 5.450 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccco2)ccc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653842827 562914969 /nfs/dbraw/zinc/91/49/69/562914969.db2.gz HGHQCWJESHZJGC-HBKPYOMSSA-N 0 0 567.598 5.720 1 30 KKEFRN CCCCCCCCCCn1cc(Cn2c(=O)c3ccc(C(F)(F)F)nc3nc2-c2ccco2)nn1 ZINC000653843535 562915051 /nfs/dbraw/zinc/91/50/51/562915051.db2.gz WTCYANXRVQXXHA-UHFFFAOYSA-N 0 0 502.541 5.851 1 30 KKEFRN CCCCCCCCCCn1cc(COc2nc(-c3ccccc3)nc3nc(C(F)(F)F)ccc32)nn1 ZINC000653845091 562915086 /nfs/dbraw/zinc/91/50/86/562915086.db2.gz LYESOSNZWABRQB-UHFFFAOYSA-N 0 0 512.580 7.022 1 30 KKEFRN CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C/C(=O)c4c5ccccc5cc5ccccc54)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000653845095 562915108 /nfs/dbraw/zinc/91/51/08/562915108.db2.gz MVWNFMIMMOUUQX-IVPFPBOISA-N 0 0 758.784 5.739 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1 ZINC000653846504 562915208 /nfs/dbraw/zinc/91/52/08/562915208.db2.gz DPSQODQGTHRGIF-AOEKMSOUSA-N 0 0 607.663 6.136 1 30 KKEFRN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21 ZINC000653846499 562915226 /nfs/dbraw/zinc/91/52/26/562915226.db2.gz CXSJHIJBMDWYPB-LSCRHLIXSA-N 0 0 562.592 5.651 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(cc(/C=C/C(=O)c5ccc(OC)cc5)c5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)cc1 ZINC000653848907 562915360 /nfs/dbraw/zinc/91/53/60/562915360.db2.gz IMNYSDRWSAUDTE-QXDHXCDMSA-N 0 0 672.774 8.416 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653850999 562915539 /nfs/dbraw/zinc/91/55/39/562915539.db2.gz QFESEXLCWFXAJS-CJQREAPYSA-N 0 0 591.664 6.517 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653871517 562916405 /nfs/dbraw/zinc/91/64/05/562916405.db2.gz GKYRYJNTQDILDD-DHIUTWEWSA-N 0 0 565.432 6.756 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1 ZINC000653878751 562916699 /nfs/dbraw/zinc/91/66/99/562916699.db2.gz FVOXTVYJOXVETI-VKVKMMGJSA-N 0 0 665.526 5.764 1 30 KKEFRN CSc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000653893448 562917246 /nfs/dbraw/zinc/91/72/46/562917246.db2.gz NZBAGRLISPMPGZ-UHFFFAOYSA-N 0 0 677.874 6.050 1 30 KKEFRN COc1cc(NC=CC(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000653895429 562917334 /nfs/dbraw/zinc/91/73/34/562917334.db2.gz JFUCGYAMBXSBPL-SEYXRHQNSA-N 0 0 545.592 5.399 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc(OC)cc1 ZINC000653899277 562917463 /nfs/dbraw/zinc/91/74/63/562917463.db2.gz ISRIEWNQUBBZKL-ALQBTCKLSA-N 0 0 586.092 5.556 1 30 KKEFRN [NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCC[C@H]2C/C=C\C[C@@H](C(=O)[O-])C3(CCCCC3)c3cccc(c3)C[C@@H]2c2ccc(O)cc2)CC1 ZINC000085489034 565125087 /nfs/dbraw/zinc/12/50/87/565125087.db2.gz YTBXYHRGUZXYSY-YNOQIFLRSA-N 0 0 625.894 9.038 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@H]2[C@@H](C#Cc3c(CC)cccc3CC1)C=CC[C@@H]2O ZINC000085490659 565126163 /nfs/dbraw/zinc/12/61/63/565126163.db2.gz JTGNMWOVWXQKRL-OALQRYJSSA-N 0 0 635.886 5.773 1 30 biogenic,in-vitro KKEFRN CC(C)=C1CCc2ccc3c(c2)CC#CC[C@@]2(C)Oc4ccc5c(CO)cc(=O)oc5c4[C@@H](OC(=O)C[C@H](CCc4ccccc4)C3)[C@@H]2OC1=O ZINC000085531411 565136610 /nfs/dbraw/zinc/13/66/10/565136610.db2.gz IORKBNJCNITQOW-SNLXBUDSSA-N 0 0 686.801 7.047 1 30 biogenic,in-vitro KKEFRN C=C(/C=C/C=C(/CO)[C@H]1C[C@H]2CCC[C@@]3(O)CCC(=C(C)C(=O)Cc4ccc(O)cc4)[C@@H](CCCO)[C@@]23[C@@H]1O)CCC=C(C)C ZINC000085567150 565141675 /nfs/dbraw/zinc/14/16/75/565141675.db2.gz VDDLSDFKCFHKQQ-KPZPYIBJSA-N 0 0 618.855 6.679 1 30 biogenic,in-vitro KKEFRN C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)[C@@H]2CCC(=O)C3(CCCC3)C2)OC1=O ZINC000085571687 565145938 /nfs/dbraw/zinc/14/59/38/565145938.db2.gz FFZKLQFUVIPVGO-DDPCQBJRSA-N 0 0 699.841 5.342 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4ccc(C(N)N)cc4[C@@H](CO)C[C@@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629719 565162188 /nfs/dbraw/zinc/16/21/88/565162188.db2.gz QAQMNSMMYFIRDH-YSOHECIKSA-N 0 0 678.850 6.498 1 30 biogenic,in-vitro KKEFRN C=C1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C ZINC000095909754 565175842 /nfs/dbraw/zinc/17/58/42/565175842.db2.gz YSCHQNIZTJMXON-NPBDLEQDSA-N 0 0 686.798 5.525 1 30 biogenic,in-vitro KKEFRN CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC ZINC000040164623 571757086 /nfs/dbraw/zinc/75/70/86/571757086.db2.gz QBBDUCKQHZIYBX-QSQZFJJOSA-N 0 0 510.800 8.612 1 30 endogenous,in-man KKEFRN CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC ZINC000040164595 571757132 /nfs/dbraw/zinc/75/71/32/571757132.db2.gz YXMZUGRMRIHNJM-YFILLSJLSA-N 0 0 510.800 8.612 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c(O)c1C=O ZINC000085602357 571786488 /nfs/dbraw/zinc/78/64/88/571786488.db2.gz ZTJZNRQMSBGEOJ-JBASAIQMSA-N 0 0 598.865 9.932 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCC1=C[C@@H](C)OC1=O ZINC000086052432 571794820 /nfs/dbraw/zinc/79/48/20/571794820.db2.gz GTXRLWWQVRDMLK-PWUYPMGFSA-N 0 0 512.863 11.519 1 30 endogenous,in-man KKEFRN CCCCCCCCCC/C=C/CC/C=C/CC/C=C\CCCCCCCCCCC1=C[C@H](C)OC1=O ZINC000086052435 571794860 /nfs/dbraw/zinc/79/48/60/571794860.db2.gz BALJQQWVUSFUJC-XYJFWUJYSA-N 0 0 512.863 11.519 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCC1=C[C@H](C)OC1=O ZINC000086052431 571794945 /nfs/dbraw/zinc/79/49/45/571794945.db2.gz GTXRLWWQVRDMLK-NTMIIVPOSA-N 0 0 512.863 11.519 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC ZINC000095625413 571799665 /nfs/dbraw/zinc/79/96/65/571799665.db2.gz DESUVRHQMMZLDU-GVTSLKDJSA-N 0 0 524.827 9.002 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H]1O[C@H]2CC[C@@]3(C)[C@]4(C)c5[nH]c6cc7c(cc6c5C[C@H]4CC[C@@]3(O)C2=C[C@@H]1O)[C@@H](O)[C@@H]1C7=CC(C)(C)OC1(C)C ZINC000100773702 571818384 /nfs/dbraw/zinc/81/83/84/571818384.db2.gz FYYNBFCZCKFSKS-YQDBMRGRSA-N 0 0 585.785 6.188 1 30 endogenous,in-man KKEFRN C=C[C@@H](C#CC#CC[C@H]1O[C@@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000100783970 571840999 /nfs/dbraw/zinc/84/09/99/571840999.db2.gz MGQITZGZKLABCX-RLEJRJFKSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000100784926 571842263 /nfs/dbraw/zinc/84/22/63/571842263.db2.gz YHVUZLLJEYOJSI-SKSWVZFMSA-N 0 0 584.882 9.833 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373264 574410887 /nfs/dbraw/zinc/41/08/87/574410887.db2.gz JVLAUHJNDLMVDW-INIZCTEOSA-N 0 0 500.547 6.161 1 30 endogenous,in-man KKEFRN C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373265 574410890 /nfs/dbraw/zinc/41/08/90/574410890.db2.gz JVLAUHJNDLMVDW-MRXNPFEDSA-N 0 0 500.547 6.161 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085881670 574411453 /nfs/dbraw/zinc/41/14/53/574411453.db2.gz ITZNDVRDABSNRE-YZQOYWBBSA-N 0 0 568.886 10.836 1 30 endogenous,in-man KKEFRN C=C1C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085882871 574411495 /nfs/dbraw/zinc/41/14/95/574411495.db2.gz DARXCJZXRPHHRN-YRNNEXRSSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@](C)(C=C)CC/C=C(\C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039205 574411684 /nfs/dbraw/zinc/41/16/84/574411684.db2.gz FBBLBOYXADGJGC-QOQZYAQYSA-N 0 0 626.922 12.009 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625587 574411787 /nfs/dbraw/zinc/41/17/87/574411787.db2.gz WFSPRUOXILQGMQ-WUPLQHGWSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000100360255 574411857 /nfs/dbraw/zinc/41/18/57/574411857.db2.gz OABQIJAIRYEICK-RBJWNDAVSA-N 0 0 566.870 10.612 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C)C(O)=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000100781326 574412248 /nfs/dbraw/zinc/41/22/48/574412248.db2.gz WSLGBPCJDUQFND-BBPSKTQQSA-N 0 0 598.868 9.139 1 30 endogenous,in-man KKEFRN CC(=C\C=C/C=C/C=C(/C)C#CC1=C(C)C[C@H](O)CC1(C)C)/C=C1\C=C(/C=C/[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(=O)O1 ZINC000100781226 574412260 /nfs/dbraw/zinc/41/22/60/574412260.db2.gz NKLWCOIOKXMOKC-YMQJGSKZSA-N 0 0 588.785 6.079 1 30 endogenous,in-man KKEFRN 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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110003 561841434 /nfs/dbraw/zinc/84/14/34/561841434.db2.gz MEGVWTLKRYCWEG-POURPWNDSA-N 0 0 619.784 6.610 1 30 KKEFRN Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ncc(C#N)c(N)n4)CC3)o1)C(C)(C)CCC2(C)C ZINC000027192416 561843735 /nfs/dbraw/zinc/84/37/35/561843735.db2.gz UMHGZLQKJCBVJI-UHFFFAOYSA-N 0 0 568.766 6.420 1 30 KKEFRN C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000027310513 561850563 /nfs/dbraw/zinc/85/05/63/561850563.db2.gz MWIQLLBFLJOMOS-MHXMLUCXSA-N 0 0 728.835 6.096 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H]1O[C@H]([C@H]2CCCC=C2C)C=C[C@@]12CO2 ZINC000027429744 561859101 /nfs/dbraw/zinc/85/91/01/561859101.db2.gz QBVCTKRVHWZGRU-QJTOECTKSA-N 0 0 546.792 8.847 1 30 KKEFRN CCc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000027647909 561876149 /nfs/dbraw/zinc/87/61/49/561876149.db2.gz FCZUABNOVRUEJK-GSVBYQBUSA-N 0 0 571.762 6.159 1 30 KKEFRN C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000027648844 561876213 /nfs/dbraw/zinc/87/62/13/561876213.db2.gz NXBDTIZSKZYBRI-BCAKYAHRSA-N 0 0 561.698 5.735 1 30 KKEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000027648753 561876221 /nfs/dbraw/zinc/87/62/21/561876221.db2.gz YWZDVYPIFZUSBG-FHPVIJFVSA-N 0 0 605.779 6.625 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000027712387 561879756 /nfs/dbraw/zinc/87/97/56/561879756.db2.gz NMOHILMYXVQGHO-NRFANRHFSA-N 0 0 520.964 5.127 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1 ZINC000027721792 561880609 /nfs/dbraw/zinc/88/06/09/561880609.db2.gz SNRKJXLQZIPUCF-OAQYLSRUSA-N 0 0 521.857 5.415 1 30 KKEFRN Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)NO)cc1 ZINC000028130352 561905558 /nfs/dbraw/zinc/90/55/58/561905558.db2.gz MZSDTEPJXAYEFU-NDEPHWFRSA-N 0 0 579.719 5.182 1 30 KKEFRN C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@]1(C)C5=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C ZINC000028254985 561911336 /nfs/dbraw/zinc/91/13/36/561911336.db2.gz XHQCQLQGORHDHW-RRHRGVEJSA-N 0 0 718.818 7.184 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(C(F)(F)F)cc1 ZINC000028338475 561913736 /nfs/dbraw/zinc/91/37/36/561913736.db2.gz MOKPPJCLOFMZMS-UHFFFAOYSA-N 0 0 533.764 8.845 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCN3Cc4cccc5cccc(c54)C3=O)cc1C(c1ccccc1Cl)=NC2 ZINC000028230960 561909133 /nfs/dbraw/zinc/90/91/33/561909133.db2.gz DVHGXORTECZRMT-UHFFFAOYSA-N 0 0 534.044 5.802 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(NC[C@@H]2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028352658 561915790 /nfs/dbraw/zinc/91/57/90/561915790.db2.gz WISKOZINSNUMIP-PWUYWRBVSA-N 0 0 572.591 6.141 1 30 KKEFRN CC(C)CCN([C@H](CO)CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1 ZINC000028355845 561916244 /nfs/dbraw/zinc/91/62/44/561916244.db2.gz BFUBIKTUZNMXLM-PMERELPUSA-N 0 0 672.889 5.735 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000028368771 561917921 /nfs/dbraw/zinc/91/79/21/561917921.db2.gz AYSSFOPFBREXGJ-LTZPMOLBSA-N 0 0 512.775 7.137 1 30 KKEFRN Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(=O)c(C#N)cn(-c3cccc(Cl)c3)c2c1 ZINC000028391482 561922229 /nfs/dbraw/zinc/92/22/29/561922229.db2.gz MXGFTUCSUMGSGO-HHHXNRCGSA-N 0 0 501.373 5.187 1 30 KKEFRN C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccc(Cl)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530638 561934856 /nfs/dbraw/zinc/93/48/56/561934856.db2.gz QJOTVWJRSGVGRP-WJOKGBTCSA-N 0 0 713.010 5.073 1 30 KKEFRN C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)nc1 ZINC000028567548 561936817 /nfs/dbraw/zinc/93/68/17/561936817.db2.gz UIGYJVXIWABWNG-JKSUJKDBSA-N 0 0 518.540 5.450 1 30 KKEFRN C[NH+](C)CCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000028568795 561937376 /nfs/dbraw/zinc/93/73/76/561937376.db2.gz DCUPDSTXISCXNY-HHHXNRCGSA-N 0 0 667.898 7.219 1 30 KKEFRN C[NH+](C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000028568911 561937487 /nfs/dbraw/zinc/93/74/87/561937487.db2.gz NIOPGFLOQNHRPP-AREMUKBSSA-N 0 0 653.871 6.829 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572731 561940412 /nfs/dbraw/zinc/94/04/12/561940412.db2.gz JOEKJFCNQQZWMQ-GGELPXBOSA-N 0 0 561.807 6.138 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028642845 561943844 /nfs/dbraw/zinc/94/38/44/561943844.db2.gz AXWNIXVOKBMNRB-FYPBWSMLSA-N 0 0 545.742 5.201 1 30 KKEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650067 561945788 /nfs/dbraw/zinc/94/57/88/561945788.db2.gz WRWSEAQZUQAVSE-ZQIDGUAPSA-N 0 0 559.107 5.367 1 30 KKEFRN CNC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650055 561945812 /nfs/dbraw/zinc/94/58/12/561945812.db2.gz OXTCZJNOVYVBGK-IQANXLHVSA-N 0 0 571.619 6.112 1 30 KKEFRN CS(=O)(=O)N1CCCC[C@@H]1CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650104 561945851 /nfs/dbraw/zinc/94/58/51/561945851.db2.gz KIUZGKUUFUXQIP-BBFADADBSA-N 0 0 559.107 5.509 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ncn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 ZINC000028701776 561947039 /nfs/dbraw/zinc/94/70/39/561947039.db2.gz NSDRVSPBQRMSPK-FDDCHVKYSA-N 0 0 544.549 5.404 1 30 KKEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712551 561953166 /nfs/dbraw/zinc/95/31/66/561953166.db2.gz WEXREUANGPXCPE-FQOUXIKBSA-N 0 0 608.693 5.596 1 30 KKEFRN CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)Nc5cc(C(F)(F)F)ccc5C(F)(F)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000028759371 561957632 /nfs/dbraw/zinc/95/76/32/561957632.db2.gz VEBGFZDIXSWIAZ-LWKOFJCTSA-N 0 0 542.564 6.968 1 30 KKEFRN CC(C)(C)c1cc(NC(=O)[C@H]2CC[C@@H]3[C@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)cc(C(C)(C)C)c1 ZINC000028760775 561958010 /nfs/dbraw/zinc/95/80/10/561958010.db2.gz VEAHYIFQNRGWBM-XVEYWGTHSA-N 0 0 504.759 7.135 1 30 KKEFRN Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3Cl)c2n1 ZINC000028764998 561959386 /nfs/dbraw/zinc/95/93/86/561959386.db2.gz NYIKMJQJOYNHLK-UHFFFAOYSA-N 0 0 583.475 7.051 1 30 KKEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815602 561962914 /nfs/dbraw/zinc/96/29/14/561962914.db2.gz OIIZGTJVDCINAR-LJAQVGFWSA-N 0 0 703.667 5.016 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(CCCC(C)(C)O)C[C@H]2CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000028817316 561964583 /nfs/dbraw/zinc/96/45/83/561964583.db2.gz VBNHBBOTSUIRIN-CHXCPZTFSA-N 0 0 514.791 6.626 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Br)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818019 561965006 /nfs/dbraw/zinc/96/50/06/561965006.db2.gz KJNIFDGJGBMXTN-TUNFDJIRSA-N 0 0 572.543 6.186 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C#N)cc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818208 561965242 /nfs/dbraw/zinc/96/52/42/561965242.db2.gz JAOLQNOGMSKATQ-VAPLLCTJSA-N 0 0 518.657 5.295 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(Cl)c3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818139 561965256 /nfs/dbraw/zinc/96/52/56/561965256.db2.gz PUDQYVKZUUIVDC-ZDRBTZMISA-N 0 0 528.092 6.077 1 30 KKEFRN CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2C=C([O-])NC(=[NH2+])NCCCO)c(C)c1 ZINC000028826087 561971133 /nfs/dbraw/zinc/97/11/33/561971133.db2.gz WILLYSZDHYQIAN-UHFFFAOYSA-N 0 0 500.064 5.189 1 30 KKEFRN COc1cccc(/C=C/C(C)=O)c1OC(=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 ZINC000028863103 561972082 /nfs/dbraw/zinc/97/20/82/561972082.db2.gz UHZIQRZUNGRKEB-XAWWREPOSA-N 0 0 644.893 8.544 1 30 KKEFRN COc1ccccc1[C@H](c1cccc2ccccc21)[C@@](C)(C#N)C(=O)N1CCN(c2cccc(Cl)c2C)CC1 ZINC000028865746 561973367 /nfs/dbraw/zinc/97/33/67/561973367.db2.gz PYUXCEVGIQTTRI-CQTOTRCISA-N 0 0 538.091 6.821 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)NC(C)=CC(=O)c1ccccc1 ZINC000028875007 561975454 /nfs/dbraw/zinc/97/54/54/561975454.db2.gz YVTGGHFWAPDPTE-UBBFUZRVSA-N 0 0 532.640 6.334 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(=O)/C=C/c3ccccc3)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900091 561979648 /nfs/dbraw/zinc/97/96/48/561979648.db2.gz IBLOXRMCRQHOAC-RKOMINLVSA-N 0 0 592.729 6.146 1 30 KKEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc(-c4ccncc4)cc3)C2)cc1 ZINC000028953837 561982586 /nfs/dbraw/zinc/98/25/86/561982586.db2.gz YQAQSQXDPXHNEZ-WJOKGBTCSA-N 0 0 514.691 5.959 1 30 KKEFRN CC(C)(C)OC(=O)n1c2ccc(C#N)cc2cc1-c1ccc2c(c1)C[C@H](NS(=O)(=O)c1ccccc1)C2 ZINC000028949447 561980542 /nfs/dbraw/zinc/98/05/42/561980542.db2.gz YPHIKMLTSIUXLS-XMMPIXPASA-N 0 0 513.619 5.409 1 30 KKEFRN CC(C)(C)OC(=O)n1c2ccccc2cc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C2 ZINC000028949592 561980679 /nfs/dbraw/zinc/98/06/79/561980679.db2.gz BHWGWWTXKOFQPA-DEOSSOPVSA-N 0 0 513.619 5.409 1 30 KKEFRN CC[NH+](CC)C1CCN(C(=O)Cn2c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c2-c2ccoc2)CC1 ZINC000028949773 561980903 /nfs/dbraw/zinc/98/09/03/561980903.db2.gz ZECWYJZYARYAHU-UHFFFAOYSA-N 0 0 611.809 5.393 1 30 KKEFRN N#CCC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028949807 561980911 /nfs/dbraw/zinc/98/09/11/561980911.db2.gz HWPJSWOYUFQNLK-WDYNHAJCSA-N 0 0 547.143 5.185 1 30 KKEFRN COc1cccc(CO[C@H](CCCCCC(=O)NO)C(=O)N(Cc2cccc(OC)c2)c2ccccc2)c1 ZINC000028956715 561983215 /nfs/dbraw/zinc/98/32/15/561983215.db2.gz GQYGFAUYQDPLCF-MUUNZHRXSA-N 0 0 520.626 5.278 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C(=O)[C@@H]2COC(=O)N2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961591 561984311 /nfs/dbraw/zinc/98/43/11/561984311.db2.gz NRUUBRQFPMIHOI-PYSHFNSBSA-N 0 0 534.428 5.044 1 30 KKEFRN C/C(CC(=O)c1ccc(Cl)c(Cl)c1)=N\NC(=S)NCCCNc1ccnc2cc(Cl)ccc21 ZINC000028962155 561984393 /nfs/dbraw/zinc/98/43/93/561984393.db2.gz UNOGBRNREWLZOM-AMVVHIIESA-N 0 0 522.889 6.110 1 30 KKEFRN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000029040177 561990460 /nfs/dbraw/zinc/99/04/60/561990460.db2.gz DPKFBIMPAQFLPJ-UHFFFAOYSA-N 0 0 506.393 5.181 1 30 KKEFRN O=C(/C=C/c1c(O)cc(Br)cc1Br)/C=C/c1c(O)cc(Br)cc1Br ZINC000029052160 561994611 /nfs/dbraw/zinc/99/46/11/561994611.db2.gz DAQGETSBTHUXCB-ZPUQHVIOSA-N 0 0 581.880 6.444 1 30 KKEFRN 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CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000029232665 562009353 /nfs/dbraw/zinc/00/93/53/562009353.db2.gz BCDJYKASWXNDNH-OCRWKLKLSA-N 0 0 589.784 7.945 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010331 /nfs/dbraw/zinc/01/03/31/562010331.db2.gz FSSQBHZRZQBXOF-QDKVJKRUSA-N 0 0 680.930 7.631 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010415 /nfs/dbraw/zinc/01/04/15/562010415.db2.gz FSSQBHZRZQBXOF-GDIQUDRFSA-N 0 0 680.930 7.631 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010596 /nfs/dbraw/zinc/01/05/96/562010596.db2.gz WLIXAOOKUXRJKK-SSLVQWGKSA-N 0 0 667.887 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/nfs/dbraw/zinc/01/17/40/562011740.db2.gz IQUYXMGSQWKEPZ-MYKBGUSYSA-N 0 0 667.887 7.715 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(C)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029307025 562011755 /nfs/dbraw/zinc/01/17/55/562011755.db2.gz WMYUAGCJKWNWEA-HUTOKUKYSA-N 0 0 651.888 8.131 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[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 ZINC000029309645 562011948 /nfs/dbraw/zinc/01/19/48/562011948.db2.gz ZGDUQPIJNZFOSU-HNWFNBLWSA-N 0 0 651.888 8.131 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029318566 562012726 /nfs/dbraw/zinc/01/27/26/562012726.db2.gz ZQILANZIUIHIGV-DOGWDCHNSA-N 0 0 728.974 9.181 1 30 KKEFRN 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ZINC000029396166 562018624 /nfs/dbraw/zinc/01/86/24/562018624.db2.gz OFWLISQOQVGMBV-AREMUKBSSA-N 0 0 539.650 5.480 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464876 562023963 /nfs/dbraw/zinc/02/39/63/562023963.db2.gz VZPPLAMKJVEBAM-JGCGQSQUSA-N 0 0 724.909 7.368 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCC[S@](=O)c1ccc(C#N)cc1 ZINC000029487522 562028743 /nfs/dbraw/zinc/02/87/43/562028743.db2.gz DZXNLBCSKWMDEI-MJFHYTMOSA-N 0 0 643.780 5.556 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Cl)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000029548556 562030464 /nfs/dbraw/zinc/03/04/64/562030464.db2.gz BGIILHILESNLDR-XRGYSQAUSA-N 0 0 501.151 7.873 1 30 KKEFRN [O-][n+]1ccc(C[C@@H](c2ccc([C@](O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000029561180 562033210 /nfs/dbraw/zinc/03/32/10/562033210.db2.gz XCEGRAOKZQCNEX-JIPXPUAJSA-N 0 0 582.472 6.091 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000029552886 562031403 /nfs/dbraw/zinc/03/14/03/562031403.db2.gz KANFXXWQLKBBFH-XRGYSQAUSA-N 0 0 545.602 8.029 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000032839050 562037051 /nfs/dbraw/zinc/03/70/51/562037051.db2.gz ZBOQHUSCQCEBGK-OHOVLYHNSA-O 0 0 550.738 6.812 1 30 KKEFRN CO[C@H]1[C@@H](N(C)OC(=O)C(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O ZINC000034800315 562040905 /nfs/dbraw/zinc/04/09/05/562040905.db2.gz ZLCCIRZPNQBHKE-ZDXWHTAPSA-N 0 0 580.641 5.211 1 30 KKEFRN Cc1cccc(N(CCC#N)CCO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000035064370 562044537 /nfs/dbraw/zinc/04/45/37/562044537.db2.gz BMFNJPLJJZVMPS-MGBGTMOVSA-N 0 0 501.630 6.289 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(OC)ccc2[nH]1 ZINC000036126970 562047798 /nfs/dbraw/zinc/04/77/98/562047798.db2.gz YTKFYCHTDASIFK-UHFFFAOYSA-N 0 0 524.815 9.896 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176023 562049205 /nfs/dbraw/zinc/04/92/05/562049205.db2.gz ASANVOVJPUUIFV-UHFFFAOYSA-N 0 0 596.901 8.533 1 30 KKEFRN CCCCCCCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc21 ZINC000036177740 562049490 /nfs/dbraw/zinc/04/94/90/562049490.db2.gz VSDCLJARVCUIOK-SANMLTNESA-N 0 0 512.669 8.231 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000036241669 562051852 /nfs/dbraw/zinc/05/18/52/562051852.db2.gz YGGCEOCZLJQQGX-UHFFFAOYSA-N 0 0 568.751 9.226 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC ZINC000036241697 562052055 /nfs/dbraw/zinc/05/20/55/562052055.db2.gz GSYQTUFLWFESEU-UHFFFAOYSA-N 0 0 582.778 9.529 1 30 KKEFRN CCc1c[n+]([O-])ccc1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268704 562052656 /nfs/dbraw/zinc/05/26/56/562052656.db2.gz MPNBSKGQXGGEAA-LJQANCHMSA-N 0 0 601.437 6.772 1 30 KKEFRN CC(C)(C#N)c1cc2cccnc2c(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c1 ZINC000036268846 562052809 /nfs/dbraw/zinc/05/28/09/562052809.db2.gz MAFMSYWPKNBAHN-UHFFFAOYSA-N 0 0 563.698 7.452 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036331392 562056432 /nfs/dbraw/zinc/05/64/32/562056432.db2.gz CSQPJRLYLSZMJR-UHFFFAOYSA-N 0 0 638.966 11.757 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000036331374 562056476 /nfs/dbraw/zinc/05/64/76/562056476.db2.gz BZTZYAKIWFOVFT-HHHXNRCGSA-N 0 0 537.705 6.390 1 30 KKEFRN N#Cc1c(C(=O)NN2C[C@H]3CCC[C@@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 ZINC000036294694 562054855 /nfs/dbraw/zinc/05/48/55/562054855.db2.gz DCIHVCPPDWJZLW-HUUCEWRRSA-N 0 0 500.817 5.748 1 30 KKEFRN CCCCCCCCCNC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000036311261 562055074 /nfs/dbraw/zinc/05/50/74/562055074.db2.gz QGSSOBWAUWLWGY-UVMMSNCQSA-N 0 0 551.772 6.107 1 30 KKEFRN CCCCCCCCCCCCc1cc([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)on1 ZINC000036331473 562056536 /nfs/dbraw/zinc/05/65/36/562056536.db2.gz UHYMJXLLIFFCJR-MGBGTMOVSA-N 0 0 530.797 10.155 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=S)Nc1c(F)cc(F)cc1F ZINC000036331412 562056561 /nfs/dbraw/zinc/05/65/61/562056561.db2.gz SZUZOAYICCBWHV-UHFFFAOYSA-N 0 0 624.842 10.093 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1Oc1ccccc1-2)C(=O)Nc1ccc(F)cc1F ZINC000036330800 562055930 /nfs/dbraw/zinc/05/59/30/562055930.db2.gz FOYPYCACQUAMBH-UHFFFAOYSA-N 0 0 604.767 9.895 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1 ZINC000036330839 562056010 /nfs/dbraw/zinc/05/60/10/562056010.db2.gz VRLNXWZCSIEQDA-UHFFFAOYSA-N 0 0 619.916 9.793 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C ZINC000036330815 562056018 /nfs/dbraw/zinc/05/60/18/562056018.db2.gz DPYJTPAAIUDNEV-UHFFFAOYSA-N 0 0 580.839 8.414 1 30 KKEFRN CCCCCCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331025 562056133 /nfs/dbraw/zinc/05/61/33/562056133.db2.gz MXOAEMDJHMGOOE-HKBQPEDESA-N 0 0 593.813 7.951 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(F)cc2)n1 ZINC000036331047 562056141 /nfs/dbraw/zinc/05/61/41/562056141.db2.gz SOJBZHFLSNYOKA-MHZLTWQESA-N 0 0 555.695 6.530 1 30 KKEFRN CCCCCCCN(CCCCCS[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)NC(C)C ZINC000036331588 562056702 /nfs/dbraw/zinc/05/67/02/562056702.db2.gz VXGGRKNGRAUXQF-SSEXGKCCSA-N 0 0 536.786 7.096 1 30 KKEFRN N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCCCN2CCOCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000036351510 562058520 /nfs/dbraw/zinc/05/85/20/562058520.db2.gz DJCLUEPPIAINHK-OROMBRFGSA-N 0 0 544.593 5.783 1 30 KKEFRN CC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000036351731 562059172 /nfs/dbraw/zinc/05/91/72/562059172.db2.gz QJLGVGZUORHJII-UHFFFAOYSA-N 0 0 547.486 5.866 1 30 KKEFRN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc(SC(F)(F)F)cc1 ZINC000036381508 562059785 /nfs/dbraw/zinc/05/97/85/562059785.db2.gz JAVHEOIOLMWJCB-UHFFFAOYSA-N 0 0 500.523 6.454 3 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)OCC)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000037858506 562061914 /nfs/dbraw/zinc/06/19/14/562061914.db2.gz RBRHUWXJXFCGBJ-UHFFFAOYSA-N 0 0 669.864 5.765 1 30 KKEFRN N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)Oc3cc(-c4ccccc4)oc(=O)c3[C@H]2O1 ZINC000038139893 562062718 /nfs/dbraw/zinc/06/27/18/562062718.db2.gz NBQSNNXCGQDQPK-RYCFQHDISA-N 0 0 544.563 5.396 1 30 KKEFRN C=CCC[C@@]1(C(=O)c2ccccc2)C(=O)C(CC=C(C)C)=C(OC)[C@](CC=C(C)C)(CCC=C(C)C)C1=O ZINC000038142246 562063504 /nfs/dbraw/zinc/06/35/04/562063504.db2.gz NYJSXMXLIYTZCE-KKLWWLSJSA-N 0 0 516.722 8.320 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[n+]1ccccc1)OCC ZINC000038143126 562063695 /nfs/dbraw/zinc/06/36/95/562063695.db2.gz FKZOZUJSNCSNBZ-MUUNZHRXSA-O 0 0 530.707 7.011 1 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000038143026 562063710 /nfs/dbraw/zinc/06/37/10/562063710.db2.gz BTXZRPCLZHSJEQ-UVQPCEMDSA-N 0 0 568.720 6.260 3 30 KKEFRN N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)[C@H](c2ccccc2)N1c1ccncc1 ZINC000038148516 562065773 /nfs/dbraw/zinc/06/57/73/562065773.db2.gz NYSDLKQHXFJFAQ-DCQGRGEYSA-N 0 0 502.018 5.991 1 30 KKEFRN CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000038149117 562065937 /nfs/dbraw/zinc/06/59/37/562065937.db2.gz PKJOFEZKVJVZRS-CBKMNDQMSA-N 0 0 594.753 5.540 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)Nc1ccccn1)NC(=O)C(C)(C)C ZINC000038156715 562068425 /nfs/dbraw/zinc/06/84/25/562068425.db2.gz FWPUVEYSYLFNAJ-PNIUMYDHSA-N 0 0 503.728 6.779 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000038153082 562067560 /nfs/dbraw/zinc/06/75/60/562067560.db2.gz IOXNBUNNEDDVHD-MXBOTTGLSA-N 0 0 550.850 7.794 1 30 KKEFRN Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1F ZINC000038157982 562069863 /nfs/dbraw/zinc/06/98/63/562069863.db2.gz JJBGHSVXZJULGS-JOCHJYFZSA-N 0 0 535.431 7.093 1 30 KKEFRN O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)C[C@@H](O)C(F)(F)F)c1 ZINC000038158000 562070024 /nfs/dbraw/zinc/07/00/24/562070024.db2.gz XWNQFZQZCQGEMG-HXUWFJFHSA-N 0 0 566.401 6.693 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@H]1C ZINC000038159195 562070444 /nfs/dbraw/zinc/07/04/44/562070444.db2.gz KKWAMGGZQCLTJI-BWKNWUBXSA-N 0 0 510.675 5.340 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)cc1 ZINC000038361371 562071038 /nfs/dbraw/zinc/07/10/38/562071038.db2.gz QPDYJPHKFBUDNG-UMSFTDKQSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1C ZINC000038361407 562071165 /nfs/dbraw/zinc/07/11/65/562071165.db2.gz WRGJPZZCMUBQOF-JGCGQSQUSA-O 0 0 648.823 8.590 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)=O)c1 ZINC000038361390 562071183 /nfs/dbraw/zinc/07/11/83/562071183.db2.gz BGFOAOURJRRZPV-UHFFFAOYSA-O 0 0 616.781 9.233 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1 ZINC000038361430 562071242 /nfs/dbraw/zinc/07/12/42/562071242.db2.gz LNHLDBMLADOKPB-XIFFEERXSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccn(C)c2)c1)OC ZINC000038361439 562071257 /nfs/dbraw/zinc/07/12/57/562071257.db2.gz MRBAFOZMAFDOEQ-WJOKGBTCSA-O 0 0 581.755 7.370 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)(C)C)c1 ZINC000038361429 562071266 /nfs/dbraw/zinc/07/12/66/562071266.db2.gz NOZUEMAELDUYIS-UHFFFAOYSA-O 0 0 602.798 9.548 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1ccc(C[n+]2ccsc2)cc1)OC ZINC000038361428 562071282 /nfs/dbraw/zinc/07/12/82/562071282.db2.gz RSESBHMTNBYEQJ-SSEXGKCCSA-O 0 0 584.780 8.093 1 30 KKEFRN COc1ccc(/C=C/C(=N\c2nnc(SCc3ccc(Cl)cc3)s2)c2ccc(Cl)cc2)cc1 ZINC000040406058 562074996 /nfs/dbraw/zinc/07/49/96/562074996.db2.gz PJXHNDYQYICJQW-LIKWWVPHSA-N 0 0 512.487 7.980 1 30 KKEFRN COc1cc2c(cc1OCCCCC#Cc1ccccc1C#Cc1ccccc1)N=C[C@@H]1CCCN1C2=O ZINC000040913383 562083654 /nfs/dbraw/zinc/08/36/54/562083654.db2.gz JRQJFGLEVRRDNX-NDEPHWFRSA-N 0 0 502.614 6.016 1 30 KKEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1 ZINC000040914651 562083783 /nfs/dbraw/zinc/08/37/83/562083783.db2.gz SQUQUNHXHNATKL-PMERELPUSA-N 0 0 534.722 5.606 1 30 KKEFRN O=C(CCCCCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1)NO ZINC000042805738 562089282 /nfs/dbraw/zinc/08/92/82/562089282.db2.gz LDVBJYSPVMJGPJ-DHUJRADRSA-N 0 0 605.779 6.498 1 30 KKEFRN C[C@@H](O[C@H]1CN(C2=CC(=O)CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040937629 562085349 /nfs/dbraw/zinc/08/53/49/562085349.db2.gz CUFIFISAHIJUMT-AUDZJJNUSA-N 0 0 501.442 6.656 1 30 KKEFRN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccccc1 ZINC000040939022 562085667 /nfs/dbraw/zinc/08/56/67/562085667.db2.gz MEUVGWZKYITVHU-UHFFFAOYSA-N 0 0 505.622 5.946 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040957008 562086754 /nfs/dbraw/zinc/08/67/54/562086754.db2.gz JBHSRXZIGNHKIP-UHFFFAOYSA-N 0 0 529.537 7.279 1 30 KKEFRN C=C(C)/C=C\c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c1 ZINC000040980235 562087453 /nfs/dbraw/zinc/08/74/53/562087453.db2.gz JFLGQUGULDSYQV-WAYWQWQTSA-N 0 0 524.621 5.563 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 ZINC000042764923 562087591 /nfs/dbraw/zinc/08/75/91/562087591.db2.gz QZERCKVMBSQMHD-OUKQBFOZSA-N 0 0 546.789 9.232 1 30 KKEFRN C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C4C(=C(C)C(=O)C3=O)O[C@@]3(OC(C)(C)O[C@H]43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000042803134 562088093 /nfs/dbraw/zinc/08/80/93/562088093.db2.gz SSWFMUORMQNBBX-FZVAJVQVSA-N 0 0 542.713 5.416 1 30 KKEFRN C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C ZINC000095912748 560056984 /nfs/dbraw/zinc/05/69/84/560056984.db2.gz UATHOXXTABVIGV-VWSFRBHVSA-N 0 0 522.638 5.239 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2 ZINC000085600834 560063008 /nfs/dbraw/zinc/06/30/08/560063008.db2.gz ACYSSVIUKOTZQD-DHUJRADRSA-N 0 0 570.811 9.041 1 30 endogenous,in-man KKEFRN CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OC)c2-c2ccc3cc(O)ccc3c2)[C@@H](OCCO)CCCC1 ZINC000085632032 560067613 /nfs/dbraw/zinc/06/76/13/560067613.db2.gz MOPJGJWQEPXXHM-CKXAQUCESA-N 0 0 546.704 6.208 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(OCC[C@H](c2ccnc(N)c2)C2(c3ccc[nH]3)CCCCC2)c1 ZINC000085632068 560067639 /nfs/dbraw/zinc/06/76/39/560067639.db2.gz ZABGIGSOHKSEAY-OJDZSJEKSA-N 0 0 590.829 7.343 1 30 biogenic,in-vitro KKEFRN COCNc1cc2c(cn1)CO[C@H](C[C@H](O)CCc1ccc(O)c(OC3CCCCC3)c1)CCC[C@H](C)C#C2 ZINC000085628534 560068608 /nfs/dbraw/zinc/06/86/08/560068608.db2.gz IARQSHJDRDUGNG-LCRMXPIESA-N 0 0 536.713 5.955 1 30 biogenic,in-vitro KKEFRN C[C@H]1C#Cc2cc(N)ncc2CO[C@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CC[C@@H]1CCCO ZINC000085628550 560068616 /nfs/dbraw/zinc/06/86/16/560068616.db2.gz VXFMOCCCLHWRKA-UTQCBQBQSA-N 0 0 550.740 5.520 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)([C@@H]2OC)[C@]1(C)C1CCCC1 ZINC000085546341 560070629 /nfs/dbraw/zinc/07/06/29/560070629.db2.gz CJZDXNAMJAUEAE-WUPTVDCDSA-N 0 0 580.765 7.253 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H]2C=C[C@](O)([C@H](C)O)[C@@H]2C1 ZINC000085547066 560072357 /nfs/dbraw/zinc/07/23/57/560072357.db2.gz MPOVZEFWQMFNJT-BAVNHGNOSA-N 0 0 568.839 6.083 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)[C@@H]1CC[C@H]2[C@H](Cc3cc[nH+]c(N)c3)CC[C@]2(O)C1 ZINC000085492690 560075185 /nfs/dbraw/zinc/07/51/85/560075185.db2.gz CPYBGKCSVPSZMU-FDEKGRRESA-N 0 0 546.793 5.887 1 30 biogenic,in-vitro KKEFRN CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](Oc3ccccc3)C[C@H]12 ZINC000069481853 560078508 /nfs/dbraw/zinc/07/85/08/560078508.db2.gz WWAYTDOADSEANV-LTCPKXJISA-N 0 0 516.634 6.077 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@]3(C)[C@H]2CC[C@@]2(C)[C@H](c4ccoc4)C[C@H]4O[C@]423)C1(C)C ZINC000008214827 560206927 /nfs/dbraw/zinc/20/69/27/560206927.db2.gz NZLGSHIHKTYCHX-AISOILEKSA-N 0 0 556.696 5.578 1 30 in-vitro KKEFRN CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@]3(O)CC(=O)C(C)=C[C@H]3C(=O)O1)O2 ZINC000008436974 560208996 /nfs/dbraw/zinc/20/89/96/560208996.db2.gz WMIUFIWIPJRLMD-JOTBERFASA-N 0 0 568.751 5.527 1 30 in-vitro KKEFRN N#Cc1ccc(OCCCCCn2cc(C=C3NC(=NCc4ccccc4)NC3=O)c3ccccc32)cc1 ZINC000043022005 562644939 /nfs/dbraw/zinc/64/49/39/562644939.db2.gz CSDPNTNIUJNFGB-USHMODERSA-N 0 0 503.606 6.219 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439653 562648514 /nfs/dbraw/zinc/64/85/14/562648514.db2.gz WBFXLRWAKFNLTK-SANMLTNESA-O 0 0 508.701 7.019 1 30 KKEFRN COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043102924 562645944 /nfs/dbraw/zinc/64/59/44/562645944.db2.gz QIDZXVBZLXREST-DEOSSOPVSA-N 0 0 605.497 9.236 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000043153584 562646430 /nfs/dbraw/zinc/64/64/30/562646430.db2.gz IOXNBUNNEDDVHD-SUYBVONHSA-N 0 0 550.850 7.794 1 30 KKEFRN O=C(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)NCC(F)(F)F ZINC000043154113 562646479 /nfs/dbraw/zinc/64/64/79/562646479.db2.gz UUJVQLCCCVFYKS-QCPUYCGNSA-N 0 0 571.486 5.530 1 30 KKEFRN CCCCCCCC/C=C/[C@]12C(=O)[C@H]3O[C@H]3[C@H](O)[C@H]1[C@H]1C(=C[C@@H]2CCCCCCCC)C(=O)[C@H]2O[C@H]2[C@@H]1O ZINC000043174197 562646629 /nfs/dbraw/zinc/64/66/29/562646629.db2.gz QEJRIDRSMGJHAZ-RJKMPQHNSA-N 0 0 528.730 5.241 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@@](C)(CC(=O)C=C(C)C)[C@@H](O)C2 ZINC000043199795 562646843 /nfs/dbraw/zinc/64/68/43/562646843.db2.gz VRVNUMYDBOJZOP-SHUZPENHSA-N 0 0 586.810 8.012 1 30 KKEFRN CCCCCCCCCCCCCC[C@H](CSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226655 562647164 /nfs/dbraw/zinc/64/71/64/562647164.db2.gz YHFXIWUSWCMHPO-SXOMAYOGSA-O 0 0 556.811 7.071 1 30 KKEFRN CCCCCCCCCCCCOc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(OC)c1OC ZINC000043260804 562647269 /nfs/dbraw/zinc/64/72/69/562647269.db2.gz UJJFCWZGTJLBFF-UHFFFAOYSA-N 0 0 582.690 7.628 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000043284984 562647336 /nfs/dbraw/zinc/64/73/36/562647336.db2.gz OACOPHKROKWQRV-VUUVEOHHSA-N 0 0 648.837 8.853 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285099 562647344 /nfs/dbraw/zinc/64/73/44/562647344.db2.gz AIPSOAWTFQHLGK-JGCGQSQUSA-N 0 0 554.768 9.453 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285174 562647349 /nfs/dbraw/zinc/64/73/49/562647349.db2.gz BKKFBXLJXKRVEF-ZWKXJJLDSA-N 0 0 552.752 9.229 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285391 562647420 /nfs/dbraw/zinc/64/74/20/562647420.db2.gz GUAMXRWOZXOBOV-PMERELPUSA-N 0 0 526.714 8.673 1 30 KKEFRN CCCCCCCCCCCCCCCCCO[C@H](CNC(=O)CCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043300653 562647504 /nfs/dbraw/zinc/64/75/04/562647504.db2.gz WLKNKSOMISXDOB-MUUNZHRXSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC ZINC000043307708 562647555 /nfs/dbraw/zinc/64/75/55/562647555.db2.gz FKSJKOCDLVMSAS-NDEPHWFRSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC ZINC000043307710 562647586 /nfs/dbraw/zinc/64/75/86/562647586.db2.gz FKSJKOCDLVMSAS-MUUNZHRXSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CO[P@@](=O)([O-])OCC[n+]2ccsc2)CCCC1 ZINC000043322263 562647639 /nfs/dbraw/zinc/64/76/39/562647639.db2.gz CWRVVWYIJOJEQC-UHFFFAOYSA-O 0 0 617.854 8.717 1 30 KKEFRN CCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH2+]Cc1ccccc1 ZINC000043323301 562647813 /nfs/dbraw/zinc/64/78/13/562647813.db2.gz MWPFDFXQFITDMJ-MHZLTWQESA-N 0 0 526.699 6.896 1 30 KKEFRN C=CC(=O)OC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000043335038 562647873 /nfs/dbraw/zinc/64/78/73/562647873.db2.gz WJVIURDOXNGURO-HGQUDFQVSA-N 0 0 510.759 7.261 1 30 KKEFRN CCCCCCCCCCCC(=O)N1C(=O)O[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)[C@H]1CCC ZINC000043356579 562647997 /nfs/dbraw/zinc/64/79/97/562647997.db2.gz WDIMHMFQRHBEKD-YADHBBJMSA-O 0 0 507.629 5.263 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2ccccn2)C(C)=O)C1 ZINC000043362219 562648040 /nfs/dbraw/zinc/64/80/40/562648040.db2.gz OILUPWOJVMDZBZ-PQHLKRTFSA-N 0 0 532.766 7.470 1 30 KKEFRN CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C ZINC000043361972 562648042 /nfs/dbraw/zinc/64/80/42/562648042.db2.gz SIFVFZXAHKCVPW-NHHRMSGXSA-N 0 0 545.809 7.237 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366031 562648054 /nfs/dbraw/zinc/64/80/54/562648054.db2.gz DQVVTLBQEYIFRI-IZZNHLLZSA-O 0 0 508.701 6.829 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OC[C@H](C)[N+](C)(C)C)OC ZINC000043379860 562648110 /nfs/dbraw/zinc/64/81/10/562648110.db2.gz WEUZVLQFQLYWEW-NSOVKSMOSA-O 0 0 538.771 7.508 1 30 KKEFRN CN(C)c1ccc(NC(=S)N/N=C/c2c3ccccc3c(/C=N/NC(=S)Nc3ccc(N(C)C)cc3)c3ccccc23)cc1 ZINC000043397142 562648235 /nfs/dbraw/zinc/64/82/35/562648235.db2.gz TWXBZQFYJWFOMX-JTOYJDTJSA-N 0 0 618.836 6.766 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@H](C)[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409293 562648270 /nfs/dbraw/zinc/64/82/70/562648270.db2.gz KBJYPTKKKLPORU-VPUSJEBWSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)cc1 ZINC000043422683 562648409 /nfs/dbraw/zinc/64/84/09/562648409.db2.gz NKHPIQRMGVGDMU-JCRFZIQTSA-N 0 0 628.806 9.015 1 30 KKEFRN C/C=C/C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCCCCCC)cc1 ZINC000043422634 562648428 /nfs/dbraw/zinc/64/84/28/562648428.db2.gz OOXYMWTZQOVXMO-RKZLQOQESA-N 0 0 500.720 8.222 1 30 KKEFRN CCCCCCCCCCOc1ccc(COC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)cc1 ZINC000043427319 562648464 /nfs/dbraw/zinc/64/84/64/562648464.db2.gz DQICVXXYLNUDCS-MHZLTWQESA-O 0 0 546.662 5.494 1 30 KKEFRN CCCCCC/C=C/CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427324 562648487 /nfs/dbraw/zinc/64/84/87/562648487.db2.gz 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/nfs/dbraw/zinc/64/88/53/562648853.db2.gz JOEKJFCNQQZWMQ-LHCJEGPVSA-N 0 0 561.807 6.138 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCCCCCCCCCCC(=O)NCCO)c1 ZINC000043562023 562649692 /nfs/dbraw/zinc/64/96/92/562649692.db2.gz AMNWVBLXOIJMAE-UHFFFAOYSA-N 0 0 531.866 9.319 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1C ZINC000043574686 562649915 /nfs/dbraw/zinc/64/99/15/562649915.db2.gz ARLHQQKJHDLPSN-YTMVLYRLSA-N 0 0 503.797 7.288 1 30 KKEFRN CCCCCCCCCCC#Cc1cn(COCCO)c(=O)n(C#CCCCCCCCCCC)c1=O ZINC000043587290 562650039 /nfs/dbraw/zinc/65/00/39/562650039.db2.gz CIMGAEGFQXLKJR-UHFFFAOYSA-N 0 0 514.751 6.199 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[P@@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043587447 562650042 /nfs/dbraw/zinc/65/00/42/562650042.db2.gz JTLALKXNJHSLDW-NMRUTFGKSA-N 0 0 514.648 6.065 1 30 KKEFRN CCCCCCCOc1ccc(-c2coc3cc(OC(F)F)cc(OCCCCCCC)c3c2=O)cc1 ZINC000043606208 562650166 /nfs/dbraw/zinc/65/01/66/562650166.db2.gz LEWYXDHEWZKYGD-UHFFFAOYSA-N 0 0 516.625 8.760 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCSC)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043627844 562650330 /nfs/dbraw/zinc/65/03/30/562650330.db2.gz JKGHJLDWOJKQTH-HHPXORCVSA-N 0 0 601.938 7.416 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)OC(=O)[C@@H]1CCCCCCCCCCCC ZINC000043648919 562650574 /nfs/dbraw/zinc/65/05/74/562650574.db2.gz OKTJHHXGXVLTRG-QVKOCQLISA-N 0 0 510.800 8.444 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[S@](=O)c1ccc(C)cc1)NC(C)=O ZINC000043676800 562650748 /nfs/dbraw/zinc/65/07/48/562650748.db2.gz DMWNPZHTTLREEX-RYWJPUDZSA-N 0 0 521.852 8.276 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)N2CCCCC2)cc1 ZINC000043706037 562650838 /nfs/dbraw/zinc/65/08/38/562650838.db2.gz UDHXQCGOATZESO-UHFFFAOYSA-N 0 0 524.712 8.689 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CNS(=O)(=O)c1ccc(C)cc1)NC(C)=O ZINC000043706448 562650841 /nfs/dbraw/zinc/65/08/41/562650841.db2.gz DBKLELNHJWMOQZ-LJAQVGFWSA-N 0 0 538.839 7.056 1 30 KKEFRN CCCCCCCCCCCCCC[C@H](CN(CC(=O)OCC)CC(=O)OCC)NC(=O)OC(C)(C)C ZINC000043815727 562650957 /nfs/dbraw/zinc/65/09/57/562650957.db2.gz CMKWGSOMGRATLF-RUZDIDTESA-N 0 0 528.775 6.399 1 30 KKEFRN CCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000043845683 562651009 /nfs/dbraw/zinc/65/10/09/562651009.db2.gz WYLPUBYVBIPLKH-XFIDYZFASA-N 0 0 568.836 6.281 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccccc2s1 ZINC000043947518 562651322 /nfs/dbraw/zinc/65/13/22/562651322.db2.gz POGORCUEFQCNLG-UHFFFAOYSA-N 0 0 511.841 10.621 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000043989939 562651349 /nfs/dbraw/zinc/65/13/49/562651349.db2.gz KXDAAMITOJEINN-FIRIVFDPSA-N 0 0 514.703 8.052 1 30 KKEFRN CCCCCCCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@@H](C=C(C)C)O[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000044005392 562651431 /nfs/dbraw/zinc/65/14/31/562651431.db2.gz NKMXTJROSGRYEY-HRTJLHCRSA-N 0 0 602.812 8.429 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N(C)C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044031602 562651559 /nfs/dbraw/zinc/65/15/59/562651559.db2.gz PEHDGZUMUCXDFY-GHJUOOLNSA-N 0 0 504.759 6.971 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000044052727 562651852 /nfs/dbraw/zinc/65/18/52/562651852.db2.gz YMZNNSBJOHBZBG-LOZZXZLSSA-N 0 0 575.834 8.333 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=N\O)/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000044052802 562651858 /nfs/dbraw/zinc/65/18/58/562651858.db2.gz QPNCOGYYNUSGOI-HIJWGUHPSA-N 0 0 588.833 8.802 1 30 KKEFRN CO/N=C(\Cl)CCC/C=C(/c1cc2c(oc(=O)n2C)c(C)c1)c1cc(C)c(OC)c(/C(Cl)=N/OC)c1 ZINC000044069973 562652156 /nfs/dbraw/zinc/65/21/56/562652156.db2.gz DJXZJDRNSJSLQF-HFBMQGOESA-N 0 0 534.440 6.104 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(\C)[C@@H](/C=C/C(C)(C)O)OC)[C@@]3(C)CC[C@H]21 ZINC000044086548 562652199 /nfs/dbraw/zinc/65/21/99/562652199.db2.gz QIHQIMPZPQVOJO-MZUGFLMSSA-N 0 0 570.767 6.064 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)[C@@]3(C)CC[C@H]21 ZINC000044086720 562652228 /nfs/dbraw/zinc/65/22/28/562652228.db2.gz RPQIPTLEYKHMBM-ISWJVQRSSA-N 0 0 556.740 5.410 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000044087068 562652303 /nfs/dbraw/zinc/65/23/03/562652303.db2.gz LCHQXHIDQDEBPD-PXNSSMCTSA-N 0 0 610.481 6.618 1 30 KKEFRN CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(cc(C(=O)[O-])n3CC[NH+](C)C)c2)cc1 ZINC000044156959 562652508 /nfs/dbraw/zinc/65/25/08/562652508.db2.gz VAZLSBGMWRUGJO-UHFFFAOYSA-N 0 0 508.659 5.831 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[n-]c(=O)nc-6n5-c5ccc(C)c(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044280803 562652938 /nfs/dbraw/zinc/65/29/38/562652938.db2.gz CELDYTWTKYUNIP-KOMYJUPYSA-N 0 0 607.883 9.191 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/[C@H](OC)C(C)(C)O)[C@@]3(C)CC[C@H]21 ZINC000044281192 562653028 /nfs/dbraw/zinc/65/30/28/562653028.db2.gz JKYUKDUGIIRUKJ-XRXWJOOESA-N 0 0 570.767 6.064 1 30 KKEFRN CCCCCCCN(CCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000044305978 562653624 /nfs/dbraw/zinc/65/36/24/562653624.db2.gz JTGUPYAHAFSFRD-UHFFFAOYSA-N 0 0 602.795 9.856 1 30 KKEFRN CCCCCCCCC1(CCCCCCCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000044306380 562653732 /nfs/dbraw/zinc/65/37/32/562653732.db2.gz IURLXAZZQMTUSP-LHJFENLTSA-N 0 0 590.754 6.048 1 30 KKEFRN C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)/C=C/c5ccc(O)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O ZINC000044352011 562654964 /nfs/dbraw/zinc/65/49/64/562654964.db2.gz DBFMAAWJQQWWAC-STLIQRLTSA-N 0 0 588.873 8.966 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5CCCC)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044352408 562655134 /nfs/dbraw/zinc/65/51/34/562655134.db2.gz XDSQMKRJGCXMDH-CBKWUIRLSA-N 0 0 573.866 8.396 1 30 KKEFRN CCCCCCC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O ZINC000044386655 562655946 /nfs/dbraw/zinc/65/59/46/562655946.db2.gz CHBMTUAOXUPFDI-KQFBEPMRSA-N 0 0 527.746 6.855 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](OC(C)=O)[C@@]21C)C(C)C ZINC000044406043 562656780 /nfs/dbraw/zinc/65/67/80/562656780.db2.gz FMORTKADOJPDGD-HKTJPLBUSA-N 0 0 512.731 5.947 1 30 KKEFRN Cc1ccc(NC(=O)c2c(NC(=O)[C@@H](C)c3ccc(C(=O)c4ccccc4)cc3)c(C#N)c3n2CCC3)cc1 ZINC000045245194 562659682 /nfs/dbraw/zinc/65/96/82/562659682.db2.gz UUSFDVRIOIFNBR-NRFANRHFSA-N 0 0 516.601 5.840 1 30 KKEFRN COc1ccccc1/C=C/C(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000045290925 562660335 /nfs/dbraw/zinc/66/03/35/562660335.db2.gz WJQYWUZJKKSTIK-DYTRJAOYSA-N 0 0 514.589 7.007 1 30 KKEFRN CC#Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3C)cc1 ZINC000045315470 562660846 /nfs/dbraw/zinc/66/08/46/562660846.db2.gz LSZNVZOZRGALDO-XNMGPUDCSA-N 0 0 509.407 5.996 1 30 KKEFRN CCCCCCN(C(=O)Nc1cccc(C#N)c1)[C@@H](CC)c1nc2ccccc2c(=O)n1CCC(=O)OC ZINC000045317196 562660873 /nfs/dbraw/zinc/66/08/73/562660873.db2.gz CROXTUUNTXKQDU-VWLOTQADSA-N 0 0 517.630 5.397 1 30 KKEFRN N#Cc1cnc2cc(-c3cccnc3)sc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000049068235 562663976 /nfs/dbraw/zinc/66/39/76/562663976.db2.gz DYFSCGWRNGJIHE-UHFFFAOYSA-N 0 0 500.505 7.168 1 30 KKEFRN N#Cc1cnc2sc(-c3cccnc3)cc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000049070306 562664097 /nfs/dbraw/zinc/66/40/97/562664097.db2.gz YBBFUABHNZIITH-UHFFFAOYSA-N 0 0 500.505 7.168 1 30 KKEFRN COC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4C)N(c4ccccc4C)C3=O)o2)c1 ZINC000049113595 562664671 /nfs/dbraw/zinc/66/46/71/562664671.db2.gz 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ZINC000058509466 562698395 /nfs/dbraw/zinc/69/83/95/562698395.db2.gz JQDJSPNLOAYMNA-DENIHFKCSA-N 0 0 638.535 7.398 1 30 KKEFRN C=C1[C@H](C/C=C(\C)[C@H]2Cc3c(O)ccc(O)c3-c3oc4ccccc4c(=O)c32)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000058538231 562698801 /nfs/dbraw/zinc/69/88/01/562698801.db2.gz AHTDOSQUZMXRQZ-LLZUVQGVSA-N 0 0 540.700 7.617 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058538330 562698845 /nfs/dbraw/zinc/69/88/45/562698845.db2.gz OOZXNBYBULFVNU-PPBXDVGMSA-O 0 0 619.911 7.694 1 30 KKEFRN CC(=O)O[C@@]1([C@@H]2C(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C=Cc4ccc5ccccc5c4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO ZINC000058554704 562699201 /nfs/dbraw/zinc/69/92/01/562699201.db2.gz XTWBLKZLMFUGNO-LEKUOGRNSA-N 0 0 724.803 5.582 1 30 KKEFRN CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)N(c5ccc(Cl)cc5)C5CCCC5)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O ZINC000058555624 562699292 /nfs/dbraw/zinc/69/92/92/562699292.db2.gz HCXSUZWCTCKJCT-QSXUSWOXSA-N 0 0 509.134 6.921 1 30 KKEFRN CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 ZINC000058608586 562700932 /nfs/dbraw/zinc/70/09/32/562700932.db2.gz GQWOKNMLAAJRGW-FHKSEIPNSA-N 0 0 506.499 6.338 1 30 KKEFRN C[C@H](O)c1cnc(N2CCN(c3nc4c(cc(C(F)(F)F)cc4-c4cc(F)c(F)c(F)c4)[nH]3)[C@H](C)C2)c(C(F)(F)F)c1 ZINC000058669556 562701500 /nfs/dbraw/zinc/70/15/00/562701500.db2.gz DMLPNDZKMRCISV-OLZOCXBDSA-N 0 0 603.489 6.848 1 30 KKEFRN O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Br)cc2Cl)CCCO1 ZINC000059061839 562701701 /nfs/dbraw/zinc/70/17/01/562701701.db2.gz COXJGFFTHPGUCX-LGUFXXKBSA-N 0 0 516.860 6.619 1 30 KKEFRN CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c1ccc(Br)cc1 ZINC000060178907 562702590 /nfs/dbraw/zinc/70/25/90/562702590.db2.gz KXSMYRDXEFQVDP-BHGWPJFGSA-N 0 0 580.313 6.440 1 30 KKEFRN CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c1ccc(OC(F)(F)F)cc1 ZINC000060178900 562702596 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CC(=O)O[C@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000064361539 562704789 /nfs/dbraw/zinc/70/47/89/562704789.db2.gz XMCMUDYVTGMGFJ-BUPBKBOZSA-N 0 0 526.714 5.379 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([NH2+]CCc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064372859 562704825 /nfs/dbraw/zinc/70/48/25/562704825.db2.gz ZFPAEAGOILUCEX-OCHSNGADSA-N 0 0 591.877 8.341 1 30 KKEFRN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2C=CC=CC=C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000064417102 562705117 /nfs/dbraw/zinc/70/51/17/562705117.db2.gz CIPGIKCGDMZJEF-ZLZBJJAKSA-N 0 0 503.021 6.594 1 30 KKEFRN O=C(/C(=C\c1ccc(Br)cc1)Sc1ccccc1Br)c1ccc(Br)cc1 ZINC000064479885 562705858 /nfs/dbraw/zinc/70/58/58/562705858.db2.gz HQFRLNQLWMRDCV-DEDYPNTBSA-N 0 0 553.113 7.990 1 30 KKEFRN O=C(/C(=C\c1ccc(OC(F)(F)F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503786 562706102 /nfs/dbraw/zinc/70/61/02/562706102.db2.gz FHRBLWZFEYYULD-DEDYPNTBSA-N 0 0 558.213 8.126 1 30 KKEFRN O=C(/C(=C\c1ccc(O)cc1O)Sc1ccccc1Br)c1ccc(Br)cc1 ZINC000064503859 562706103 /nfs/dbraw/zinc/70/61/03/562706103.db2.gz ZUDXHUOXQMZUEA-RGVLZGJSSA-N 0 0 506.215 6.639 1 30 KKEFRN O=C(/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000064510285 562706155 /nfs/dbraw/zinc/70/61/55/562706155.db2.gz MTBWTMZDSVQQLI-RGVLZGJSSA-N 0 0 530.654 7.107 1 30 KKEFRN CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12 ZINC000064512342 562706205 /nfs/dbraw/zinc/70/62/05/562706205.db2.gz PRAPAJSGMGWZLK-UHFFFAOYSA-N 0 0 582.660 7.059 1 30 KKEFRN CON(C)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]2C1 ZINC000064512340 562706244 /nfs/dbraw/zinc/70/62/44/562706244.db2.gz HANBKNBJQWWVHE-JYVVQSDUSA-N 0 0 555.800 6.919 1 30 KKEFRN CN(C)c1ccc(/C=C(/Sc2ccccc2Br)C(=O)c2ccc(Br)cc2)cc1 ZINC000064521249 562706598 /nfs/dbraw/zinc/70/65/98/562706598.db2.gz ZFWKZOQISJDZRI-PXLXIMEGSA-N 0 0 517.286 7.294 1 30 KKEFRN Cc1ccc(S/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Br)cc2)cc1 ZINC000064532146 562707422 /nfs/dbraw/zinc/70/74/22/562707422.db2.gz DPWFCWNJBZXVCZ-FSJBWODESA-N 0 0 527.281 8.017 1 30 KKEFRN COc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)c(OC)c1 ZINC000064532148 562707445 /nfs/dbraw/zinc/70/74/45/562707445.db2.gz XGWSPNQMSNWSNT-LPYMAVHISA-N 0 0 566.267 5.927 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064539413 562707546 /nfs/dbraw/zinc/70/75/46/562707546.db2.gz IXAYPVHFYLGKGT-VYUYYQKWSA-N 0 0 531.468 5.705 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064548739 562707867 /nfs/dbraw/zinc/70/78/67/562707867.db2.gz SJBVKVDGVANGJA-DOACRVLCSA-N 0 0 545.495 6.095 1 30 KKEFRN C[C@H](C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc21)c1ccc(N2Cc3ccccc3C2=O)cc1 ZINC000064549263 562708010 /nfs/dbraw/zinc/70/80/10/562708010.db2.gz QSCRFRDEFSVLJA-ZTOMLWHTSA-N 0 0 593.684 5.078 1 30 KKEFRN CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F ZINC000064549803 562708138 /nfs/dbraw/zinc/70/81/38/562708138.db2.gz POELQXXPKHMGFF-WIRXVTQYSA-N 0 0 600.638 5.237 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000064549863 562708148 /nfs/dbraw/zinc/70/81/48/562708148.db2.gz KLYUVZKQVKPOCX-WOLABNADSA-N 0 0 522.217 10.776 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C)ccc1OC ZINC000064549881 562708170 /nfs/dbraw/zinc/70/81/70/562708170.db2.gz MKKDOYAKQUWGKD-UHFFFAOYSA-N 0 0 621.540 9.485 1 30 KKEFRN Cc1ccc(S(=O)(=O)/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064552933 562708212 /nfs/dbraw/zinc/70/82/12/562708212.db2.gz JLAIDECEENHWLU-KGENOOAVSA-N 0 0 520.242 6.218 1 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509.610 5.540 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4cc(C(=O)/C=C/c5ccc(OC)cc5)cc(OC)c4O)CC3)cc2)cc1 ZINC000066066557 562709433 /nfs/dbraw/zinc/70/94/33/562709433.db2.gz QSLOQPHEXKKYIY-GCBPPVMSSA-N 0 0 618.730 6.532 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(N4CC[C@H](N5CCN(c6ccc(C(F)(F)F)cc6)CC5)C4=O)cc3)oc21 ZINC000066073711 562709557 /nfs/dbraw/zinc/70/95/57/562709557.db2.gz SQSOSUJLVMXEKH-SANMLTNESA-N 0 0 545.565 5.621 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066074027 562709654 /nfs/dbraw/zinc/70/96/54/562709654.db2.gz HZGRSKASCNYHDQ-UHFFFAOYSA-N 0 0 518.539 6.340 1 30 KKEFRN O=C(Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066074013 562709656 /nfs/dbraw/zinc/70/96/56/562709656.db2.gz BNIVWZDEZCCTSI-KSXKFMOCSA-N 0 0 612.683 6.663 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc21 ZINC000066076454 562710156 /nfs/dbraw/zinc/71/01/56/562710156.db2.gz 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HHSLEJWIMLGHPA-WJOKGBTCSA-N 0 0 530.628 5.514 1 30 KKEFRN COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4F)cc3)C2=O)cc1 ZINC000072179428 562732328 /nfs/dbraw/zinc/73/23/28/562732328.db2.gz WMFFCALRZOEVBQ-YQQIJQLDSA-N 0 0 501.535 5.745 1 30 KKEFRN COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4cccc(OC)c4)cc3)C2=O)cc1 ZINC000072179717 562732371 /nfs/dbraw/zinc/73/23/71/562732371.db2.gz HWVHKELHVLLNKM-DLTKUIBBSA-N 0 0 513.571 5.614 1 30 KKEFRN Cc1cc(F)ccc1-c1cc([C@@H]2CC(=O)N[C@@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073138982 562733471 /nfs/dbraw/zinc/73/34/71/562733471.db2.gz ZDVCPNJSRCVCHL-LADGPHEKSA-N 0 0 611.558 6.139 1 30 KKEFRN C=C(C)CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 ZINC000073156986 562733878 /nfs/dbraw/zinc/73/38/78/562733878.db2.gz OTQYFFWXHRPTBY-DAUCKHFQSA-N 0 0 584.754 5.232 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](OS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000073196216 562735096 /nfs/dbraw/zinc/73/50/96/562735096.db2.gz VRVNENDLUHFRQZ-HSZRJFAPSA-N 0 0 535.584 6.589 1 30 KKEFRN O=C([O-])Cc1ccc([C@H](CCC(F)(F)F)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000073199759 562736063 /nfs/dbraw/zinc/73/60/63/562736063.db2.gz ZWKSBMYSXRJENI-NRFANRHFSA-N 0 0 541.454 7.657 1 30 KKEFRN C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073224606 562736684 /nfs/dbraw/zinc/73/66/84/562736684.db2.gz DVYXBXNSRWHEAH-QDNFKKIJSA-N 0 0 570.767 5.468 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Nc5ccccc5)CC[C@@]43C)[C@@H]1CCC2=NOC(=O)Nc1ccccc1 ZINC000073257566 562737047 /nfs/dbraw/zinc/73/70/47/562737047.db2.gz VSUCFBFLXLOUDT-WLJUGPSDSA-N 0 0 541.692 8.171 1 30 KKEFRN [N-]=[N+]=Nc1ccccc1C(=O)N1c2ccccc2N(C(=O)c2ccccc2N=[N+]=[N-])C(=O)c2ccccc2C1=O ZINC000073314303 562738011 /nfs/dbraw/zinc/73/80/11/562738011.db2.gz KKJSQMQTOBJCBO-UHFFFAOYSA-N 0 0 528.488 6.858 1 30 KKEFRN CCOC(=O)C[C@@H](NCc1ccc(/N=C/c2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC ZINC000073329464 562738107 /nfs/dbraw/zinc/73/81/07/562738107.db2.gz PWOHERWIVGQWPT-DFOCJDSFSA-N 0 0 578.591 6.041 1 30 KKEFRN Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCC/C(=C\c4ccc(OC(=O)/C=C/c5ccc(C)cc5)cc4)C3=O)cc2)cc1 ZINC000073353228 562738323 /nfs/dbraw/zinc/73/83/23/562738323.db2.gz DKTQCGKBPLGSGL-DLJMWIJBSA-N 0 0 594.707 8.761 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CC(F)(F)P(=O)(OCC)OCC)OC(C)=O ZINC000073372913 562738462 /nfs/dbraw/zinc/73/84/62/562738462.db2.gz MLFKJPLMVKLDCA-VWLOTQADSA-N 0 0 528.658 8.665 1 30 KKEFRN O=Cc1ccc(OCc2cccc(COc3ccc(CN=Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)n2)cc1 ZINC000073391324 562738646 /nfs/dbraw/zinc/73/86/46/562738646.db2.gz BNVRCVSIWQWQJL-MBTHVWNTSA-N 0 0 527.493 5.315 1 30 KKEFRN C#CCN1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CCN3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921806 562738837 /nfs/dbraw/zinc/73/88/37/562738837.db2.gz IDCBXBPZTIGYLV-SXOMAYOGSA-N 0 0 602.791 6.479 1 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O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1/C=N\OCc1ccccc1Cl ZINC000084596449 562743670 /nfs/dbraw/zinc/74/36/70/562743670.db2.gz RSANCDOTNHQKAT-NCAUGAEKSA-N 0 0 530.242 7.172 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084596982 562743876 /nfs/dbraw/zinc/74/38/76/562743876.db2.gz FVMOZMLQLDXVNW-QUCCMNQESA-N 0 0 669.549 6.398 1 30 KKEFRN 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)OC(C)C ZINC000084617715 562744923 /nfs/dbraw/zinc/74/49/23/562744923.db2.gz LCSVCEOJFVHRIS-PKOBYXMFSA-N 0 0 639.523 6.943 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1 ZINC000084633174 562745682 /nfs/dbraw/zinc/74/56/82/562745682.db2.gz AYWLUALZJXMOTQ-NCAUGAEKSA-N 0 0 530.242 7.172 1 30 KKEFRN COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1/C=C/C(=O)c1cc(C)ccc1C)OCO3)OCO2 ZINC000084633199 562745712 /nfs/dbraw/zinc/74/57/12/562745712.db2.gz PLKULRZLVHWXLW-CMDGGOBGSA-N 0 0 518.518 5.128 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000084633728 562745792 /nfs/dbraw/zinc/74/57/92/562745792.db2.gz FCKPMQQXWGWDOK-DKZUSZBYSA-N 0 0 566.603 5.176 1 30 KKEFRN O=[N+]([O-])c1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 ZINC000084634400 562745881 /nfs/dbraw/zinc/74/58/81/562745881.db2.gz PSHPTUIJWBQIMJ-QOMWVZHYSA-N 0 0 534.399 5.742 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCOc6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084634806 562745984 /nfs/dbraw/zinc/74/59/84/562745984.db2.gz MGNCBZONEWCFOA-XALYGZPNSA-N 0 0 590.845 7.950 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1 ZINC000084635326 562746124 /nfs/dbraw/zinc/74/61/24/562746124.db2.gz QQLHXGQGPDYTQO-UHFFFAOYSA-N 0 0 546.711 7.978 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1cc(OC)c(OC)cc1OC)C2=O ZINC000084635334 562746142 /nfs/dbraw/zinc/74/61/42/562746142.db2.gz QPLWATOTHBAQEC-FUJNUPIQSA-N 0 0 566.603 5.176 1 30 KKEFRN CCOC(=O)CCCOC(=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 ZINC000084636052 562746327 /nfs/dbraw/zinc/74/63/27/562746327.db2.gz VPZXIWGAWQNPGK-MSUXHGRASA-N 0 0 584.838 7.215 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O ZINC000084652652 562746606 /nfs/dbraw/zinc/74/66/06/562746606.db2.gz XIGAVILEWDNNFH-GLHZZBEDSA-N 0 0 508.747 6.484 1 30 KKEFRN COc1cc(OC)c(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)c(OC)c1 ZINC000084654334 562747247 /nfs/dbraw/zinc/74/72/47/562747247.db2.gz NQEBKJGJTHHVTN-YXLFCKQPSA-N 0 0 574.626 5.695 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2cccc(OC)c2)CC1 ZINC000084654863 562747349 /nfs/dbraw/zinc/74/73/49/562747349.db2.gz MGJVPVDDLGZEKT-FRAFAOTQSA-N 0 0 568.799 6.119 1 30 KKEFRN C=C(C)[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@]23CO[C@](C)([C@H]12)[C@H](OC(=O)c1cccnc1)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]1[C@H]3OC(C)=O ZINC000084668415 562747606 /nfs/dbraw/zinc/74/76/06/562747606.db2.gz VVOHQWVWQIGHHS-UXXSSWLWSA-N 0 0 715.796 5.211 1 30 KKEFRN COc1ccc(OC)c(/C=C/C(=O)C(=Cc2ccc(O)c(F)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1 ZINC000084669223 562747928 /nfs/dbraw/zinc/74/79/28/562747928.db2.gz QWTSMDGIIGTLAO-GNXRPPCSSA-N 0 0 518.537 5.514 1 30 KKEFRN CC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2OCc2ccccc2)O1 ZINC000084670034 562748175 /nfs/dbraw/zinc/74/81/75/562748175.db2.gz NYMAGQFJEBQNBF-CZIZESTLSA-N 0 0 526.636 7.728 1 30 KKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1 ZINC000084670874 562748399 /nfs/dbraw/zinc/74/83/99/562748399.db2.gz KZRMABNBKKPXAP-CAPFRKAQSA-N 0 0 556.662 7.737 1 30 KKEFRN O=[N+]([O-])c1ccc(C(Cn2cncn2)N=Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 ZINC000084670916 562748433 /nfs/dbraw/zinc/74/84/33/562748433.db2.gz ZGLKCAJDDJHIOZ-LJUMEUDFSA-N 0 0 541.437 5.864 1 30 KKEFRN COc1cc(OC)c(OC)cc1C=C(Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1)C(=O)c1ccc(Cl)cc1 ZINC000084671465 562748575 /nfs/dbraw/zinc/74/85/75/562748575.db2.gz UXWLNSHQPQSWHU-ZTDWXUBRSA-N 0 0 628.512 8.316 1 30 KKEFRN CC(C)CN(c1ccc([C@@](O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084687793 562749047 /nfs/dbraw/zinc/74/90/47/562749047.db2.gz IPVOYRALYXDGRZ-VWLOTQADSA-N 0 0 555.540 6.358 1 30 KKEFRN CCOc1ccc(C#C[C@@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084689287 562749286 /nfs/dbraw/zinc/74/92/86/562749286.db2.gz GUGYXTSGMDPJSE-HHHXNRCGSA-N 0 0 531.596 5.738 1 30 KKEFRN Cc1cc([N+](=O)[O-])ccc1C#C[C@@](O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000084689352 562749338 /nfs/dbraw/zinc/74/93/38/562749338.db2.gz NGVQTVNPIHWYMH-AREMUKBSSA-N 0 0 546.567 5.556 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccccc2-c2nc3ccccc3s2)nn1 ZINC000084707437 562750071 /nfs/dbraw/zinc/75/00/71/562750071.db2.gz YJEHPQADGFUGDM-UHFFFAOYSA-N 0 0 654.452 8.263 1 30 KKEFRN COc1ccc(C=C(Oc2ccc(C=NNc3ccnc4cc(Cl)ccc43)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000084707205 562750078 /nfs/dbraw/zinc/75/00/78/562750078.db2.gz OREYXYFNHRRDJA-UNNVYABOSA-N 0 0 568.460 8.299 1 30 KKEFRN CC(C)CN(c1ccc([C@@](O)(C#Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084709664 562750338 /nfs/dbraw/zinc/75/03/38/562750338.db2.gz SDOPOZOIFATKAJ-SANMLTNESA-N 0 0 644.615 5.505 1 30 KKEFRN CC1(C)Cc2c(c(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)ccc2OCc2ccccc2)O1 ZINC000084713411 562750904 /nfs/dbraw/zinc/75/09/04/562750904.db2.gz LHDURSYVUVUFKK-FBMGVBCBSA-N 0 0 571.633 7.636 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Cl)C(=O)C(Cl)=C(c4c5ccccc5[nH]c4-c4ccc(C)cc4)C3=O)c2c1 ZINC000084722679 562751005 /nfs/dbraw/zinc/75/10/05/562751005.db2.gz QONNTQICUVWJJK-UHFFFAOYSA-N 0 0 541.434 7.693 1 30 KKEFRN CC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c2OCc2ccccc2)O1 ZINC000084728411 562751462 /nfs/dbraw/zinc/75/14/62/562751462.db2.gz QXPFEFDLZMBKJQ-FBMGVBCBSA-N 0 0 571.633 7.636 1 30 KKEFRN Clc1cccc(Cn2c(C=NNc3nc4ccsc4c(N4CCOCC4)n3)nc3ccccc32)c1Cl ZINC000084729631 562751562 /nfs/dbraw/zinc/75/15/62/562751562.db2.gz NSTUASUGUDLXGC-CCVNUDIWSA-N 0 0 538.464 5.679 1 30 KKEFRN Clc1cccc(Cn2c(C=NNc3nc4ccsc4c(N4CCOCC4)n3)nc3ccccc32)c1 ZINC000084732548 562751821 /nfs/dbraw/zinc/75/18/21/562751821.db2.gz APVYWFQPWMQFAL-JFLMPSFJSA-N 0 0 504.019 5.025 1 30 KKEFRN O=C([N-]S(=O)(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000084733162 562751859 /nfs/dbraw/zinc/75/18/59/562751859.db2.gz NEAFNKUKLVBCKW-UHFFFAOYSA-N 0 0 619.231 6.437 1 30 KKEFRN N#CNC(=NCCc1ccc2c(c1)OCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000084739530 562751973 /nfs/dbraw/zinc/75/19/73/562751973.db2.gz GAQNXTYMRBOVDM-UHFFFAOYSA-N 0 0 526.040 5.129 1 30 KKEFRN COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(OC)c1O ZINC000084757375 562752435 /nfs/dbraw/zinc/75/24/35/562752435.db2.gz JLCGZNBIKIXABD-WXUKJITCSA-N 0 0 560.599 5.392 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1CC ZINC000084758351 562752618 /nfs/dbraw/zinc/75/26/18/562752618.db2.gz ORGSRPIMIWRJBM-KNQAVFIVSA-N 0 0 584.479 7.978 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)c1ccccc1 ZINC000089787854 562753644 /nfs/dbraw/zinc/75/36/44/562753644.db2.gz DAJBUTDDFYLLSS-VJGNERBWSA-N 0 0 557.638 5.746 1 30 KKEFRN CCCCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCCCC ZINC000095537941 562754454 /nfs/dbraw/zinc/75/44/54/562754454.db2.gz IAILJDSKTQELAZ-SAIUNTKASA-N 0 0 831.986 7.079 1 30 KKEFRN CCCCCCCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000095539551 562755109 /nfs/dbraw/zinc/75/51/09/562755109.db2.gz QUHMVZCNGCNHDP-JGBHCADMSA-N 0 0 761.755 6.967 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCNC(=O)Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000095539562 562755172 /nfs/dbraw/zinc/75/51/72/562755172.db2.gz YVMOIVJQLNKUOE-LPVMKEIWSA-N 0 0 767.896 9.304 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@@H](C(=O)[O-])[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC ZINC000095540005 562755438 /nfs/dbraw/zinc/75/54/38/562755438.db2.gz FLOQPSRGTABBAP-ARQOYFJHSA-N 0 0 812.962 5.058 1 30 KKEFRN C=C(C)[C@H](OC(=O)c1ccccc1)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)c1ccccc1 ZINC000095543037 562757044 /nfs/dbraw/zinc/75/70/44/562757044.db2.gz WZTIUUDVLBZQIN-UOGFBEJTSA-N 0 0 785.034 11.194 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)CC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000095544605 562757714 /nfs/dbraw/zinc/75/77/14/562757714.db2.gz XERFGCCQDRFHEO-WBQBCSCKSA-N 0 0 805.003 6.979 1 30 KKEFRN COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095545309 562758011 /nfs/dbraw/zinc/75/80/11/562758011.db2.gz MSYLNZXHGMUOOS-HKBQPEDESA-N 0 0 766.386 7.694 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000095548808 562759512 /nfs/dbraw/zinc/75/95/12/562759512.db2.gz JOOCVNKRPSDMRU-NCOCNERUSA-N 0 0 797.810 5.543 1 30 KKEFRN O=C(N=C(NC1CCCC1)c1ccc(-c2ccc(-c3ccc(C(=NC(=O)OCC(Cl)(Cl)Cl)NC4CCCC4)cc3)o2)cc1)OCC(Cl)(Cl)Cl ZINC000095549154 562759789 /nfs/dbraw/zinc/75/97/89/562759789.db2.gz OOYLAOMGEVCAAW-UHFFFAOYSA-N 0 0 791.387 10.185 1 30 KKEFRN COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC/C=C(\C)CCC=C(C)C)cc2)cc1 ZINC000095554217 562761170 /nfs/dbraw/zinc/76/11/70/562761170.db2.gz PMOJQRFQXUMBGX-UAYLKEQNSA-N 0 0 679.887 7.194 1 30 KKEFRN O=C([N-]S(=O)(=O)c1cccc(Cl)c1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095555808 562761621 /nfs/dbraw/zinc/76/16/21/562761621.db2.gz ZFVQRQOPWCBDOI-UHFFFAOYSA-N 0 0 546.904 5.257 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095558391 562762425 /nfs/dbraw/zinc/76/24/25/562762425.db2.gz YUERFHADRHAZBK-QFIPXVFZSA-N 0 0 597.575 7.135 1 30 KKEFRN Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccc(Nc4nc(Nc5ccc(C#N)cc5)nc(Nc5c(C)cc(C)cc5C)n4)cc3)n2)c(C)c1 ZINC000095559396 562762714 /nfs/dbraw/zinc/76/27/14/562762714.db2.gz AMIOTDCHYCMTMW-UHFFFAOYSA-N 0 0 764.902 10.112 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095560927 562763227 /nfs/dbraw/zinc/76/32/27/562763227.db2.gz HCGIROBRNBTDFG-NRFANRHFSA-N 0 0 583.548 6.745 1 30 KKEFRN Cc1cc(Cl)cc(C)c1Oc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(Cl)cc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095562285 562763651 /nfs/dbraw/zinc/76/36/51/562763651.db2.gz HHAMPHZRNKWHGW-UHFFFAOYSA-N 0 0 773.689 9.326 1 30 KKEFRN CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1 ZINC000095563352 562763948 /nfs/dbraw/zinc/76/39/48/562763948.db2.gz XCAXPNXUNVKBEX-UHFFFAOYSA-N 0 0 518.002 5.558 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095565963 562764752 /nfs/dbraw/zinc/76/47/52/562764752.db2.gz CQOUNTQVWUSKIQ-ZUKKLESISA-N 0 0 524.746 6.342 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095566410 562764973 /nfs/dbraw/zinc/76/49/73/562764973.db2.gz CUGRKVBUJOVJLH-XJFCNFDWSA-N 0 0 542.717 5.536 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095566744 562765238 /nfs/dbraw/zinc/76/52/38/562765238.db2.gz FIJJGKONUSAAQP-BSCAWFNESA-N 0 0 540.789 6.535 3 30 KKEFRN N#Cc1ccc([C@@H](C(=O)NC2CCCCC2)n2c(=O)c(-c3cc4ccccc4[nH]3)nc3ccccc32)cc1 ZINC000095568187 562766378 /nfs/dbraw/zinc/76/63/78/562766378.db2.gz OFJIARPFZLSPKO-LJAQVGFWSA-N 0 0 501.590 5.455 3 30 KKEFRN C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095569059 562767137 /nfs/dbraw/zinc/76/71/37/562767137.db2.gz RRFQFDMDZFLXRY-GTQYJQEFSA-N 0 0 538.464 6.341 1 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1 ZINC000095569335 562767353 /nfs/dbraw/zinc/76/73/53/562767353.db2.gz NVFBPXDALITKAR-DTUNNODKSA-N 0 0 667.822 6.005 3 30 KKEFRN CCCCCCCCN1C2=CCC[C@]2(C(=O)OCC)C[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C1=O ZINC000095570298 562768094 /nfs/dbraw/zinc/76/80/94/562768094.db2.gz PVEZGJNLFFTEGD-DJUQAAIZSA-N 0 0 528.690 5.146 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095571119 562768799 /nfs/dbraw/zinc/76/87/99/562768799.db2.gz GXYAHHURBKNLJD-NJHZRGNWSA-N 0 0 526.718 5.570 3 30 KKEFRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCOC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H]2OC(C)(C)O[C@H]12 ZINC000095571234 562768876 /nfs/dbraw/zinc/76/88/76/562768876.db2.gz JEACQZFGIVGBPU-DHPHOCGMSA-N 0 0 818.811 6.802 1 30 KKEFRN O=C(C1=C(OCc2ccccc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095575865 562770487 /nfs/dbraw/zinc/77/04/87/562770487.db2.gz SKJHKJWPPNWDHP-MHZLTWQESA-N 0 0 556.460 5.973 1 30 KKEFRN CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C(F)F)c(=O)n(CC)c4)NC(=N)c4c3cccc4F)c2)c1 ZINC000095577697 562771087 /nfs/dbraw/zinc/77/10/87/562771087.db2.gz GZUAKTAFZQGCMX-PMERELPUSA-N 0 0 512.535 5.389 1 30 KKEFRN O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@H](C(F)(F)F)C1 ZINC000095580550 562771860 /nfs/dbraw/zinc/77/18/60/562771860.db2.gz GQABHQZZYMNCSN-GKVSMKOHSA-N 0 0 607.929 7.191 1 30 KKEFRN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3F)cc2C#N)cc1 ZINC000095584910 562773390 /nfs/dbraw/zinc/77/33/90/562773390.db2.gz HPCCJPPGDLZDBB-UHFFFAOYSA-N 0 0 531.491 5.588 1 30 KKEFRN CC(C)=CCC/C(C)=C/CCC(C)=CC=C1C(=O)C(=O)C(C)C(c2c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)cc2O)C1=O ZINC000095586551 562774001 /nfs/dbraw/zinc/77/40/01/562774001.db2.gz AAJBNCIQOCECIN-OAEQVLRSSA-N 0 0 668.959 11.915 1 30 KKEFRN CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12 ZINC000095587782 562774387 /nfs/dbraw/zinc/77/43/87/562774387.db2.gz XXQDYFIYFPZTLZ-JLQMKUNGSA-N 0 0 507.631 5.018 1 30 KKEFRN CCC[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 ZINC000095587819 562774459 /nfs/dbraw/zinc/77/44/59/562774459.db2.gz PYFYZUSHLLMSAX-SKDRFNHKSA-N 0 0 521.430 5.340 1 30 KKEFRN COc1cc2c(cc1OC)C(CNC(=O)/C=C\c1ccc(F)c(Cl)c1)N1C(C#N)C3Cc4cc(OC)c(OC)cc4C(C1C2)N3C ZINC000095588554 562774693 /nfs/dbraw/zinc/77/46/93/562774693.db2.gz KNOGTEQJDCLALF-UXFNQSHUSA-N 0 0 647.147 5.114 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C/c1ccc(-c3ccccn3)cc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000095588969 562774811 /nfs/dbraw/zinc/77/48/11/562774811.db2.gz LRSCFZCZGYUFOB-YHLYOYERSA-N 0 0 671.798 5.384 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 ZINC000095590080 562775185 /nfs/dbraw/zinc/77/51/85/562775185.db2.gz LNXUJKNNCSLJEB-UHFFFAOYSA-N 0 0 567.467 6.887 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)C(C)C)[C@H]2OC(=O)[C@@]1(C)O ZINC000095590639 562775321 /nfs/dbraw/zinc/77/53/21/562775321.db2.gz OKFYKIYLGJLUFS-BHKCYLJASA-N 0 0 720.853 5.135 1 30 KKEFRN COc1ccc2c(c1)nc(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n2Cc1cc(-c2ccc(C#N)cc2)no1 ZINC000095591287 562775574 /nfs/dbraw/zinc/77/55/74/562775574.db2.gz XHRZNGJZVWUWKZ-UHFFFAOYSA-N 0 0 528.506 5.587 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCCCCC#CCCCCCCCCCCC[C@@H](O)C#CC#CCO ZINC000095592152 562775860 /nfs/dbraw/zinc/77/58/60/562775860.db2.gz YTRIODLENJFESA-LUINAMHQSA-N 0 0 522.814 7.482 1 30 KKEFRN CCCCCCCCCCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095592727 562776012 /nfs/dbraw/zinc/77/60/12/562776012.db2.gz FIVATTJJFGMEOC-UHFFFAOYSA-N 0 0 534.759 7.643 1 30 KKEFRN CCOC(=O)c1cc2cc([C@@H]3C(C(=O)OCC)=C(C)NC4=C3C(=O)CCC4)cc([C@@H](C)CC)c2oc1=O ZINC000095598205 562777361 /nfs/dbraw/zinc/77/73/61/562777361.db2.gz PRGSQIYMQVNQBM-IZHWHUGBSA-N 0 0 507.583 5.014 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCOCCCC)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095599671 562778214 /nfs/dbraw/zinc/77/82/14/562778214.db2.gz HHXWNHGGRMDOPO-AYWVHJORSA-N 0 0 520.755 5.772 3 30 KKEFRN C=CCc1ccc(O)c(-c2cc([C@H]3O[C@H](c4ccc(O)c(-c5cc(CC=C)ccc5O)c4)[C@@H](C)O[C@@H]3C)ccc2O)c1 ZINC000095602551 562780124 /nfs/dbraw/zinc/78/01/24/562780124.db2.gz GGSCBAFZUOZBIR-XKKCTNAZSA-N 0 0 564.678 7.906 1 30 KKEFRN COC(=O)C=Cc1ccc(OC(=O)CCN(C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=NC(=O)OCc4ccccc4)cc2)n3C)c2ccccn2)c(OC)c1 ZINC000095604725 562781155 /nfs/dbraw/zinc/78/11/55/562781155.db2.gz YQGSRBRGLZQVFJ-FYJGNVAPSA-N 0 0 795.853 6.460 1 30 KKEFRN C=CCc1ccc2c(c1)-c1cc([C@@H](O)[C@H](C)O)ccc1Oc1ccc(CC=C)cc1-c1cc([C@@H](O)[C@H](C)O)ccc1O2 ZINC000095604938 562781263 /nfs/dbraw/zinc/78/12/63/562781263.db2.gz IGIPGPRQIZBOFQ-FYQGPRJBSA-N 0 0 564.678 7.204 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095605104 562781406 /nfs/dbraw/zinc/78/14/06/562781406.db2.gz XPVHAVONOUXJLU-XQJOSWFISA-N 0 0 550.784 6.855 3 30 KKEFRN CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4[C@@H]3c3c[nH]c4ccc(C#N)cc43)cc2)cc1F ZINC000095605484 562781586 /nfs/dbraw/zinc/78/15/86/562781586.db2.gz ZNBKNCPDXPZFEK-PSXMRANNSA-N 0 0 613.689 9.331 3 30 KKEFRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@@H](O)c1ccc([C@H](O)C(=NNc2ccccc2)c2cnc3cc([N+](=O)[O-])ccc3n2)cc1 ZINC000095606368 562782032 /nfs/dbraw/zinc/78/20/32/562782032.db2.gz OKJUCDRNHHHKOT-HYZWHHSESA-N 0 0 736.705 6.195 1 30 KKEFRN CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(Cc1cccc(C#N)c1)P(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C ZINC000095606922 562782515 /nfs/dbraw/zinc/78/25/15/562782515.db2.gz DOXOXMLBHIPDIP-UHFFFAOYSA-N 0 0 755.600 6.956 1 30 KKEFRN COc1ccc2c(c1)c(-c1cc(C(F)(F)F)c(C#N)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccc(OC)cc34)n1)cn2S(=O)(=O)c1ccc(C)cc1 ZINC000095612238 562785350 /nfs/dbraw/zinc/78/53/50/562785350.db2.gz JGQVTPMLGBYPBX-UHFFFAOYSA-N 0 0 770.811 8.324 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC(C)(C)c4ccccn4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095613728 562786450 /nfs/dbraw/zinc/78/64/50/562786450.db2.gz PIBQSPZZIZYDCT-AKFMQZNDSA-N 0 0 758.016 8.599 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O ZINC000095615601 562787374 /nfs/dbraw/zinc/78/73/74/562787374.db2.gz XDSHLRNNHBOXJI-DGKTYNJKSA-N 0 0 802.958 6.818 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095616116 562787795 /nfs/dbraw/zinc/78/77/95/562787795.db2.gz BCYPDISTSZAMOQ-KCRJXKMJSA-N 0 0 755.996 9.452 1 30 KKEFRN CCc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095616666 562787866 /nfs/dbraw/zinc/78/78/66/562787866.db2.gz BZGLARQIZKNDSF-UHFFFAOYSA-N 0 0 746.450 7.808 1 30 KKEFRN COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCc4ccc5c(c4)OCO5)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095665530 562788173 /nfs/dbraw/zinc/78/81/73/562788173.db2.gz RSDQDEPLLPMQMU-YBRJWZNUSA-N 0 0 681.811 5.526 1 30 KKEFRN OC[C@H]1CC[C@@H]2O[C@H](CCc3ccc(C#CCc4ccccc4)cc3)[C@@H](n3cc(-c4ccccc4)nn3)C[C@@H]2O1 ZINC000095796578 562789158 /nfs/dbraw/zinc/78/91/58/562789158.db2.gz DFCBVPDVCFFECU-SDHGQUHYSA-N 0 0 533.672 5.411 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)[C@@H](C)CC)C2(C)C ZINC000095817185 562789245 /nfs/dbraw/zinc/78/92/45/562789245.db2.gz HNUDFMQYCDPTHE-MMDJCKJFSA-N 0 0 630.863 5.999 1 30 KKEFRN C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1 ZINC000096170444 562791129 /nfs/dbraw/zinc/79/11/29/562791129.db2.gz IRRCLDCRDZZFQZ-POURPWNDSA-N 0 0 549.502 6.188 1 30 KKEFRN CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000096258631 562792915 /nfs/dbraw/zinc/79/29/15/562792915.db2.gz YTUZSUQDNAGREA-LXGHJNSBSA-N 0 0 684.742 5.311 1 30 KKEFRN C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(C(F)(F)F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000096270893 562793430 /nfs/dbraw/zinc/79/34/30/562793430.db2.gz NCOGYDJILOPAGR-AWEZNQCLSA-N 0 0 593.521 5.629 1 30 KKEFRN C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(C(F)(F)F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000096270894 562793447 /nfs/dbraw/zinc/79/34/47/562793447.db2.gz NCOGYDJILOPAGR-CQSZACIVSA-N 0 0 593.521 5.629 1 30 KKEFRN Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c(C)c1 ZINC000096272259 562794037 /nfs/dbraw/zinc/79/40/37/562794037.db2.gz WVIAPFYMQGPOBJ-LRZAQUMYSA-N 0 0 702.804 7.157 1 30 KKEFRN C[C@@]12CO[C@@H](c3ccccc3F)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000096272260 562794041 /nfs/dbraw/zinc/79/40/41/562794041.db2.gz ZIJYBRHNQICJRS-WVGFPPCDSA-N 0 0 692.740 6.679 1 30 KKEFRN Cc1cccc(C)c1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1 ZINC000096272258 562794043 /nfs/dbraw/zinc/79/40/43/562794043.db2.gz ABZWZWCOZORHIB-LVIBBYQVSA-N 0 0 702.804 7.157 1 30 KKEFRN CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccn(CC(C)(C)O)n2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273113 562794424 /nfs/dbraw/zinc/79/44/24/562794424.db2.gz JQWUVUMPMKZGMR-SYRFEWCISA-N 0 0 604.529 6.199 1 30 KKEFRN CCOc1cc([C@H](Nc2ccc3c(cc[nH+]c3N)c2)C(=O)[N-]S(=O)(=O)c2cccc(N)c2)ccc1OC(C)C ZINC000096284579 562795166 /nfs/dbraw/zinc/79/51/66/562795166.db2.gz XGRVTTDWPRPYFC-SANMLTNESA-N 0 0 549.653 5.084 1 30 KKEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C ZINC000096284589 562795197 /nfs/dbraw/zinc/79/51/97/562795197.db2.gz QRBRQCGLKZWLJF-NDEPHWFRSA-N 0 0 597.715 5.323 1 30 KKEFRN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C[C@H]1C(=O)OC ZINC000096306998 562796364 /nfs/dbraw/zinc/79/63/64/562796364.db2.gz UCDGCUOHOAAMOX-JHHARFTHSA-N 0 0 612.086 5.833 1 30 KKEFRN C[C@]1(CCCC2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000096901668 562797116 /nfs/dbraw/zinc/79/71/16/562797116.db2.gz 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604.253 6.488 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@]4(C[C@H](c5ccc(F)c(Br)c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906671 562798813 /nfs/dbraw/zinc/79/88/13/562798813.db2.gz CEINMCXONVLVNA-OYBRKJHSSA-N 0 0 538.413 6.007 1 30 KKEFRN COc1ccc([C@@H]2C[C@]3(ON2c2ccccc2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1Br ZINC000096906682 562798818 /nfs/dbraw/zinc/79/88/18/562798818.db2.gz WUQVYYITCVOYDQ-PJOSLTAHSA-N 0 0 550.449 5.877 1 30 KKEFRN CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]2C1 ZINC000096909295 562799579 /nfs/dbraw/zinc/79/95/79/562799579.db2.gz SFTKXNPPEVIQRY-JYVVQSDUSA-N 0 0 540.785 7.462 1 30 KKEFRN CC[C@@H](C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C3O[C@@H](C(C)(C)O)C[C@]3(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O ZINC000096910840 562800068 /nfs/dbraw/zinc/80/00/68/562800068.db2.gz FBBDPYYKVMTRAB-BYGQJELOSA-N 0 0 566.823 8.025 1 30 KKEFRN 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547.055 5.700 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccccc2Br)c1 ZINC000103173015 562814941 /nfs/dbraw/zinc/81/49/41/562814941.db2.gz CFUYJFVXVLXHRZ-VYJCLQOASA-N 0 0 507.380 6.085 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1 ZINC000103177852 562815117 /nfs/dbraw/zinc/81/51/17/562815117.db2.gz OHOLDERBQGWQHH-UHFFFAOYSA-N 0 0 555.249 9.418 1 30 KKEFRN Cc1nc(C(C)(C)C)sc1C(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000103179330 562815208 /nfs/dbraw/zinc/81/52/08/562815208.db2.gz QTTVCJPGRMIOCA-UHFFFAOYSA-N 0 0 500.412 5.778 1 30 KKEFRN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2c(=O)c3cc(Br)ccc3nc2-c2ccncc2)cc1 ZINC000103187686 562815495 /nfs/dbraw/zinc/81/54/95/562815495.db2.gz GDTOUZZKMAKWQR-KGVSQERTSA-N 0 0 542.820 6.760 1 30 KKEFRN Fc1ccc(Br)cc1/C=N/[C@H]1Oc2ccccc2C[C@@H]1c1noc(-c2cc(Br)ccc2F)n1 ZINC000103188120 562815542 /nfs/dbraw/zinc/81/55/42/562815542.db2.gz VWWYETWAMCZVJJ-FEWLTJRUSA-N 0 0 575.207 6.704 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2nc1Cl ZINC000103189763 562815650 /nfs/dbraw/zinc/81/56/50/562815650.db2.gz VXSBHNYNQBCPNE-QHCPKHFHSA-N 0 0 551.474 6.345 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)C(=O)OCC(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000103203604 562816250 /nfs/dbraw/zinc/81/62/50/562816250.db2.gz HYCVZTIMZQRJCV-UHFFFAOYSA-N 0 0 533.606 5.068 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000103210413 562816665 /nfs/dbraw/zinc/81/66/65/562816665.db2.gz TXNVWLCOUXZRQX-RUZDIDTESA-N 0 0 540.038 7.496 1 30 KKEFRN O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(F)cc1 ZINC000103213640 562816875 /nfs/dbraw/zinc/81/68/75/562816875.db2.gz LAHQEDPXUPQKMH-XMMPIXPASA-N 0 0 522.536 6.114 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccccc3F)c2)c(OC)c1Br ZINC000103215160 562817029 /nfs/dbraw/zinc/81/70/29/562817029.db2.gz NZOWIYNBLLGCQS-VAWYXSNFSA-N 0 0 514.347 5.762 1 30 KKEFRN 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/nfs/dbraw/zinc/82/94/77/562829477.db2.gz LWLARMXZMNLYBK-JTHBVZDNSA-N 0 0 531.443 7.147 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3cc(Cl)ccc3[nH]2)o1 ZINC000118037631 562830074 /nfs/dbraw/zinc/83/00/74/562830074.db2.gz FGUXNPZAGDXHPG-FQEVSTJZSA-N 0 0 508.987 6.030 1 30 KKEFRN CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1 ZINC000118355412 562830233 /nfs/dbraw/zinc/83/02/33/562830233.db2.gz AKAQIBHYTWPOBS-UHFFFAOYSA-N 0 0 532.534 5.055 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)/C(=N/NC(=S)NC1CCCCC1)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000118921314 562830930 /nfs/dbraw/zinc/83/09/30/562830930.db2.gz UBFJPGYDLWMCCQ-XJPHOYAISA-N 0 0 599.970 8.802 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000118921426 562830967 /nfs/dbraw/zinc/83/09/67/562830967.db2.gz PMWHRWVABDQBFV-UTVUPCPKSA-N 0 0 599.809 6.775 1 30 KKEFRN 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O=C(C[N+]12CC[N+](CC(=O)[N-]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC1)CC2)[N-]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150568600 562845043 /nfs/dbraw/zinc/84/50/43/562845043.db2.gz PVYMLLQOJGYKOS-UHFFFAOYSA-P 0 0 920.468 7.137 1 30 KKEFRN O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1ccccc1-c1ccccc1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-] ZINC000150571466 562845098 /nfs/dbraw/zinc/84/50/98/562845098.db2.gz OXYDYOBQQGDPCW-CBSZVXRSSA-N 0 0 689.564 5.181 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@H](C)NC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)O1 ZINC000150575007 562845281 /nfs/dbraw/zinc/84/52/81/562845281.db2.gz KPIGQCJXRJIASD-MGIWEYDKSA-N 0 0 665.760 5.587 1 30 KKEFRN Cc1cc(/N=C2/c3cc(OC(F)(F)F)ccc3N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000150577212 562845339 /nfs/dbraw/zinc/84/53/39/562845339.db2.gz YFCUQIPTGCBWCI-JYUHDHNASA-N 0 0 684.992 6.112 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@H](CC(C)C)NC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)O1 ZINC000150581643 562845493 /nfs/dbraw/zinc/84/54/93/562845493.db2.gz AOKHDXSHKWAHND-DVVZLICISA-N 0 0 707.841 6.613 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@@H](NC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)C(C)C)O1 ZINC000150581638 562845499 /nfs/dbraw/zinc/84/54/99/562845499.db2.gz QKAJSNSJTVINGD-FAZJBIHZSA-N 0 0 693.814 6.223 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000150583726 562845686 /nfs/dbraw/zinc/84/56/86/562845686.db2.gz PZGFRTMUKSIBPL-WBFSZBBBSA-N 0 0 677.802 6.224 3 30 KKEFRN CCN(CC)c1ccc(/C=N/c2ccc(-n3c(=O)c4cc(Br)ccc4nc3Cc3ccccc3Nc3c(Cl)cccc3Cl)cc2)c(O)c1 ZINC000150586869 562845859 /nfs/dbraw/zinc/84/58/59/562845859.db2.gz SGMLMDAUMINWJT-SNDAAJCPSA-N 0 0 741.517 10.092 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)cc1C(F)(F)F ZINC000150587191 562845904 /nfs/dbraw/zinc/84/59/04/562845904.db2.gz UCLOLZIJWUSJCD-UHFFFAOYSA-N 0 0 638.441 6.875 1 30 KKEFRN CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(F)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603199 562847424 /nfs/dbraw/zinc/84/74/24/562847424.db2.gz JBSBVWSGDQEAHW-QGBZOZHCSA-N 0 0 713.785 5.122 1 30 KKEFRN COC(=O)[C@H](CC(C)C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CN[C@@H](CC(C)C)C(=O)OC)C(=O)C(=O)C4C(C)C)c(O)c21 ZINC000150606799 562848020 /nfs/dbraw/zinc/84/80/20/562848020.db2.gz OZVPAEVZTORRJE-OKDKTJQRSA-N 0 0 772.936 7.434 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000150608490 562848168 /nfs/dbraw/zinc/84/81/68/562848168.db2.gz BWSPCDAWUFHBTH-FCXRPNKRSA-N 0 0 692.849 8.202 1 30 KKEFRN CCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CNc3nc4ccc(OC)cc4s3)c(OCC)c2)ccc1OC(=O)CNc1nc2ccc(OC)cc2s1 ZINC000150609111 562848215 /nfs/dbraw/zinc/84/82/15/562848215.db2.gz UZQUMGCJPDWZDM-MKICQXMISA-N 0 0 836.945 8.011 1 30 KKEFRN CCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc1nnc(C)s1 ZINC000150609114 562848218 /nfs/dbraw/zinc/84/82/18/562848218.db2.gz NXPLBKPAPDBDJQ-MKICQXMISA-N 0 0 706.803 5.094 1 30 KKEFRN C=C1C[C@](Cn2nc(C)c(=O)n(C[C@]3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000150610333 562848343 /nfs/dbraw/zinc/84/83/43/562848343.db2.gz HBRVZXNJEKSVGW-ZAQUEYBZSA-N 0 0 651.719 5.845 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc4nc5ccccc5nc4c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000150610274 562848345 /nfs/dbraw/zinc/84/83/45/562848345.db2.gz ZPMKLQNBPUBHTH-HWRCDAILSA-N 0 0 638.761 7.960 1 30 KKEFRN Cc1c2c(c(C)c(S(=O)(=O)N=C(N)NCCC[C@H]3C(=O)NC[C@H]([C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)N3Cc3ccccc3)c1C)CC(C)(C)O2 ZINC000150611189 562848397 /nfs/dbraw/zinc/84/83/97/562848397.db2.gz IYVAAGKHZYUUAA-DHWXLLNHSA-N 0 0 761.002 5.204 1 30 KKEFRN CC[C@H](C)CCCCCCC(=CC(=O)C1=C2C=C(C[C@@H](O)CO)C(=CNCc3ccccc3)C(=O)[C@]2(C)OC1=O)NCc1ccccc1 ZINC000150620657 562848870 /nfs/dbraw/zinc/84/88/70/562848870.db2.gz MYNNNDXOJRTLRM-YPDZQWJTSA-N 0 0 654.848 6.154 1 30 KKEFRN CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000163904536 562849490 /nfs/dbraw/zinc/84/94/90/562849490.db2.gz SGCDSLHTYKBRQO-AREMUKBSSA-N 0 0 672.585 7.429 1 30 KKEFRN CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000163895654 562849510 /nfs/dbraw/zinc/84/95/10/562849510.db2.gz HEPGLCKANOUBHX-HSZRJFAPSA-N 0 0 630.504 6.476 1 30 KKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)C3CCOCC3)nc21 ZINC000166155495 562850331 /nfs/dbraw/zinc/85/03/31/562850331.db2.gz BGMJZGBYUSCVBB-UHFFFAOYSA-N 0 0 536.640 5.141 1 30 KKEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC4(C3)CCN(C(=O)OC(C)(C)C)CC4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167473875 562850933 /nfs/dbraw/zinc/85/09/33/562850933.db2.gz SWBGEXGGRMLYIM-UHFFFAOYSA-N 0 0 584.696 5.085 1 30 KKEFRN C/C(CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N\O ZINC000168466213 562851424 /nfs/dbraw/zinc/85/14/24/562851424.db2.gz NVVIWHKFPHLXDW-YZUOUUPESA-N 0 0 582.689 5.479 1 30 KKEFRN N#Cc1ccc(S(=O)(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(=O)c3ccccc3)N(C3CCCCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000169294633 562852258 /nfs/dbraw/zinc/85/22/58/562852258.db2.gz LNQBINQUZVTBOT-QDHDVKAFSA-N 0 0 665.728 6.705 1 30 KKEFRN CC(=O)O[C@H]1[C@@H]2[C@H]([C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(=O)c3ccccc3)C(=O)[C@@H]1C)C2(C)C ZINC000169296561 562852453 /nfs/dbraw/zinc/85/24/53/562852453.db2.gz JNOVCEAOWZMYOJ-RZYMXWEKSA-N 0 0 658.744 5.286 1 30 KKEFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1 ZINC000169306873 562853644 /nfs/dbraw/zinc/85/36/44/562853644.db2.gz UJADDPRKJTWNJT-PHEQNACWSA-N 0 0 518.562 5.530 1 30 KKEFRN Clc1ccc(NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 ZINC000169307711 562853935 /nfs/dbraw/zinc/85/39/35/562853935.db2.gz ZQLNPJXPPULHBK-UHFFFAOYSA-N 0 0 639.414 10.222 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Cl)cc2)cc1 ZINC000169309601 562854376 /nfs/dbraw/zinc/85/43/76/562854376.db2.gz QWOFTNRIHMKLIO-UHFFFAOYSA-N 0 0 586.523 8.534 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2)cc1 ZINC000169309591 562854411 /nfs/dbraw/zinc/85/44/11/562854411.db2.gz BVPWXOZZPSAIJM-UHFFFAOYSA-N 0 0 538.051 7.490 1 30 KKEFRN 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](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]34C)[C@@H]2C1 ZINC000169309889 562854545 /nfs/dbraw/zinc/85/45/45/562854545.db2.gz FKNPNLXDADDGSC-CFEFWWHESA-N 0 0 630.863 5.353 1 30 KKEFRN COc1cc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC ZINC000169310185 562854659 /nfs/dbraw/zinc/85/46/59/562854659.db2.gz KPXHIHRSEPTTMN-DCIPZJNNSA-N 0 0 518.562 5.530 1 30 KKEFRN O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)c(Cl)c2)cc1)NO ZINC000169311364 562855132 /nfs/dbraw/zinc/85/51/32/562855132.db2.gz QNNHCWQYXSPAJT-BESKYLIDSA-N 0 0 524.404 5.413 1 30 KKEFRN C=C(c1ccc(C(=O)OCc2cn(C)c3c2C(=O)C(OC)=CC3=O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000169312248 562855321 /nfs/dbraw/zinc/85/53/21/562855321.db2.gz GMYUKUXYJRVSNJ-UHFFFAOYSA-N 0 0 551.683 7.010 1 30 KKEFRN C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@@]2(O)[C@@H]1C[C@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@](O)(/C=C(/C)COC(C)=O)O[C@H]5CC[C@]2(C)[C@@]41C ZINC000169315061 562855787 /nfs/dbraw/zinc/85/57/87/562855787.db2.gz VNGSYFRLACXYBC-WRBVEGSUSA-N 0 0 692.249 5.554 1 30 KKEFRN CCCCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C ZINC000169320986 562856533 /nfs/dbraw/zinc/85/65/33/562856533.db2.gz RLFCAERXGHSJHU-NDBXHCKUSA-N 0 0 527.791 5.319 1 30 KKEFRN O=C1c2ccc(/N=C(\c3ccccc3)N3CCCCC3)cc2C(=O)c2ccc(/N=C(\c3ccccc3)N3CCCCC3)cc21 ZINC000169324847 562857509 /nfs/dbraw/zinc/85/75/09/562857509.db2.gz GRBCBNOMTATTFX-HVMBLDELSA-N 0 0 580.732 7.590 1 30 KKEFRN 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](O)/C(=N/O)C[C@@]34C)[C@@H]2C1 ZINC000169327977 562858204 /nfs/dbraw/zinc/85/82/04/562858204.db2.gz AVGZBRMZJZDJLU-NAMBCZFGSA-N 0 0 513.719 5.941 1 30 KKEFRN CCCCCCCCN1C(=O)C(OCc2ccccc2)=C(OCc2ccccc2)/C1=C/Cn1cc(-c2ccccn2)nn1 ZINC000169328881 562858404 /nfs/dbraw/zinc/85/84/04/562858404.db2.gz OOOLBMYLLMRUCB-QXPFVDMISA-N 0 0 577.729 7.072 1 30 KKEFRN CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CC(=O)NCCCCCCCCCC1=C[C@H](C)OC1=O ZINC000169329166 562858450 /nfs/dbraw/zinc/85/84/50/562858450.db2.gz DWQYWRGASKOQGY-BKHJTQGXSA-N 0 0 569.824 5.771 1 30 KKEFRN CCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCCCCC ZINC000169332246 562859122 /nfs/dbraw/zinc/85/91/22/562859122.db2.gz OVFQDOZVBWRROV-UDKDNODWSA-N 0 0 561.764 6.538 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342505 562861009 /nfs/dbraw/zinc/86/10/09/562861009.db2.gz YRYTYISGHZTXLY-PGFYKJRFSA-N 0 0 534.052 5.471 1 30 KKEFRN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342487 562861013 /nfs/dbraw/zinc/86/10/13/562861013.db2.gz LLDSXPXAKDEOOZ-SUUDBTLLSA-N 0 0 534.052 5.471 1 30 KKEFRN COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000169346368 562861755 /nfs/dbraw/zinc/86/17/55/562861755.db2.gz UHJVGXOIWDSSBI-GFTXTJKWSA-N 0 0 606.715 8.099 1 30 KKEFRN COc1cc(/C=C2\CC(C)C/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000169346376 562861764 /nfs/dbraw/zinc/86/17/64/562861764.db2.gz SSSDURHSSQETJH-XIBHFCPISA-N 0 0 560.690 8.328 1 30 KKEFRN CC[C@]1(c2ccccc2)CC(=O)C([C@@H]2C[C@@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169348065 562862114 /nfs/dbraw/zinc/86/21/14/562862114.db2.gz SWKKJUWOBCVYMI-RZLLJLAESA-N 0 0 598.661 9.163 1 30 KKEFRN CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000169349415 562862510 /nfs/dbraw/zinc/86/25/10/562862510.db2.gz YTQCEGJVVHJZMR-SANMLTNESA-N 0 0 602.447 7.512 1 30 KKEFRN COc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000169349419 562862520 /nfs/dbraw/zinc/86/25/20/562862520.db2.gz LXIKGNVHAYBTIO-RUZDIDTESA-N 0 0 588.420 7.122 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/OC)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353227 562863381 /nfs/dbraw/zinc/86/33/81/562863381.db2.gz MRRHGGBCKQERTB-HNBYRCFCSA-N 0 0 528.715 5.061 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(N)cc3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353325 562863438 /nfs/dbraw/zinc/86/34/38/562863438.db2.gz PZOYIKGQRCVEQN-SGLKGKARSA-N 0 0 612.818 5.371 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(OC)cc3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353322 562863447 /nfs/dbraw/zinc/86/34/47/562863447.db2.gz SAVOKBOZOJZUAU-OQWUGUKPSA-N 0 0 627.829 5.798 1 30 KKEFRN COc1cccc(/C=N/c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)c1 ZINC000169353785 562863539 /nfs/dbraw/zinc/86/35/39/562863539.db2.gz VBTUYYQBHVTAFW-WXEBXXLGSA-N 0 0 556.542 5.075 1 30 KKEFRN CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(C)n2)=N1)C(C)C ZINC000169353896 562863586 /nfs/dbraw/zinc/86/35/86/562863586.db2.gz HUOAYHKPKMCJMJ-UKDPGZEGSA-N 0 0 567.843 5.954 1 30 KKEFRN COc1ccc(C(OCC(=O)C2=Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H]([NH3+])[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)(c2ccccc2)c2ccccc2)cc1 ZINC000169360455 562864133 /nfs/dbraw/zinc/86/41/33/562864133.db2.gz OJLDMXWYRLITHJ-GLKFYLLISA-N 0 0 797.857 6.136 1 30 KKEFRN C[C@@H](CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1 ZINC000169684979 562865069 /nfs/dbraw/zinc/86/50/69/562865069.db2.gz NJRGPFBQQZIIIB-NVQXNPDNSA-N 0 0 684.694 5.162 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)Nc3cccc(C(F)(F)F)n3)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)F)c1Cl ZINC000169701060 562867932 /nfs/dbraw/zinc/86/79/32/562867932.db2.gz GLNKCDRYXMWYNU-UHFFFAOYSA-N 0 0 748.531 8.433 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)Nc3cccc(C(F)(F)F)n3)cc2nc1Nc1c(Cl)ccc(CNC(=O)[C@](C)(O)C(F)(F)F)c1Cl ZINC000169701062 562867981 /nfs/dbraw/zinc/86/79/81/562867981.db2.gz BTLVQUYIPQFVCM-LJAQVGFWSA-N 0 0 800.510 7.998 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O ZINC000169705542 562869452 /nfs/dbraw/zinc/86/94/52/562869452.db2.gz WKQVUFZCWPVAIV-AREMUKBSSA-N 0 0 564.448 7.105 1 30 KKEFRN COc1ncc(-c2nc3c(n2C2CCC2)[C@@H](c2ccc(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1 ZINC000169705531 562869465 /nfs/dbraw/zinc/86/94/65/562869465.db2.gz JTNRNERLJWWBGB-HSZRJFAPSA-N 0 0 544.974 5.496 1 30 KKEFRN COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705689 562869572 /nfs/dbraw/zinc/86/95/72/562869572.db2.gz MMIUUIWBVMXTTG-GDLZYMKVSA-N 0 0 582.104 6.733 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705776 562869660 /nfs/dbraw/zinc/86/96/60/562869660.db2.gz RJEPDAUFWBISTE-NDEPHWFRSA-N 0 0 551.050 6.492 1 30 KKEFRN COc1nc(N2CCC[C@H](O)C2)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705856 562869760 /nfs/dbraw/zinc/86/97/60/562869760.db2.gz NQVJVPPOCXEUDP-FNZWTVRRSA-N 0 0 602.070 5.305 1 30 KKEFRN N#Cc1ccc(C2(F)CCN(C(=O)c3ccc(C(F)(F)F)c(NC(=O)c4ccc(N5CCC5)nc4)c3)CC2)cc1 ZINC000169708891 562870300 /nfs/dbraw/zinc/87/03/00/562870300.db2.gz HIZPMTBULMUTHB-UHFFFAOYSA-N 0 0 551.544 5.535 1 30 KKEFRN O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CC[C@@H](c3cc(C(F)(F)F)ccc3-c3ccsc3)N12 ZINC000169709044 562870332 /nfs/dbraw/zinc/87/03/32/562870332.db2.gz NFFTWWVNYSAMTP-PCCBWWKXSA-N 0 0 565.457 8.869 1 30 KKEFRN COc1ccc([C@H]2OC(=O)N[C@H]2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709102 562870397 /nfs/dbraw/zinc/87/03/97/562870397.db2.gz ZJOAKCGQYZEHJL-JHZJWZSOSA-N 0 0 688.543 8.985 1 30 KKEFRN CN(C)c1cccc2c1C(=O)C=C[C@@]21c2ccc(N(C)C)c3c2c(ccc3N(C)C)[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000195502301 562872038 /nfs/dbraw/zinc/87/20/38/562872038.db2.gz GUVWPRTVRQTUFV-NBKUBDIVSA-N 0 0 577.772 8.006 1 30 KKEFRN CC(C)=CCC1=C2OC(C)(C)[C@H](O)[C@H]3C=C(C)[C@@H](CC=C(C)C)C[C@](CC=C(C)C)(C1=O)C(=O)[C@]23C(=O)c1ccccc1 ZINC000200887375 562873464 /nfs/dbraw/zinc/87/34/64/562873464.db2.gz AHJAKINFTPJYOI-XFOZJAQISA-N 0 0 584.797 8.069 1 30 KKEFRN COc1cc(C(=O)O[C@@H](C)OC(=O)NCC(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204969956 562874644 /nfs/dbraw/zinc/87/46/44/562874644.db2.gz SERBIEOQNLXPMC-ZTRVVORUSA-N 0 0 851.731 8.213 1 30 KKEFRN COc1cc(C(=O)O[C@H](C)OC(=O)NCC(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204969934 562874651 /nfs/dbraw/zinc/87/46/51/562874651.db2.gz SERBIEOQNLXPMC-CHUJLFAWSA-N 0 0 851.731 8.213 1 30 KKEFRN Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OC1CCCCC1 ZINC000205430250 562875349 /nfs/dbraw/zinc/87/53/49/562875349.db2.gz OJOHQOOEZSEPRJ-PUHLOBNQSA-N 0 0 550.566 5.170 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)[C@H](C)c4cccc(C(=O)c5ccccc5)c4)cc32)c1 ZINC000205426755 562875354 /nfs/dbraw/zinc/87/53/54/562875354.db2.gz LHVGZJGHLCZERS-RUZDIDTESA-N 0 0 615.686 6.337 1 30 KKEFRN C=CCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1 ZINC000205994607 562876098 /nfs/dbraw/zinc/87/60/98/562876098.db2.gz ZIWZSNCUWIEKBJ-UHFFFAOYSA-N 0 0 538.938 5.033 1 30 KKEFRN Cc1cc(Cl)ccc1[C@@H]1c2c(nn(-c3ccc(C#N)cc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F ZINC000206099927 562876272 /nfs/dbraw/zinc/87/62/72/562876272.db2.gz ZNNIQRHOWSRDID-HHHXNRCGSA-N 0 0 519.407 7.372 1 30 KKEFRN N#Cc1c(Nc2ccc(Cl)cc2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1 ZINC000212142044 562877128 /nfs/dbraw/zinc/87/71/28/562877128.db2.gz LWBPUMCAHIXUIJ-UHFFFAOYSA-N 0 0 544.471 6.998 1 30 KKEFRN Cc1ccc(Nc2nc(SCc3cn(Cc4ccc(Cl)cc4)nn3)nc(-c3ccccc3)c2C#N)cc1 ZINC000212147564 562877151 /nfs/dbraw/zinc/87/71/51/562877151.db2.gz RKJKLTZKSCWMQL-UHFFFAOYSA-N 0 0 524.053 6.653 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000213423226 562877218 /nfs/dbraw/zinc/87/72/18/562877218.db2.gz ZFQPFNFJKNLTIW-YRKLHJTHSA-N 0 0 547.671 5.345 1 30 KKEFRN CCc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000213427561 562877240 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C=CCc1ccc(OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)c(-c2cc(CC=C)ccc2OC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 ZINC000653716248 562908510 /nfs/dbraw/zinc/90/85/10/562908510.db2.gz FXLMRQPIADQLLH-AQOUDTPCSA-N 0 0 738.880 10.691 1 30 KKEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1cccc(-c2ccccc2/C=C2\Oc3cc(O)cc(O)c3C2=O)c1 ZINC000653722493 562908792 /nfs/dbraw/zinc/90/87/92/562908792.db2.gz XQRPBQPRCRUIQC-UMOSFCNPSA-N 0 0 506.466 5.408 1 30 KKEFRN CC1(C)c2cc(I)ccc2N=C1C=c1c(=O)c(=CC2Nc3ccc(I)cc3C2(C)C)c1=O ZINC000653723505 562908904 /nfs/dbraw/zinc/90/89/04/562908904.db2.gz CHJFECVFKVBQNZ-ZWTFMXPDSA-N 0 0 648.282 6.868 1 30 KKEFRN CC(=O)C1=C(CNc2ccc(C(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000653738104 562909900 /nfs/dbraw/zinc/90/99/00/562909900.db2.gz LKKJYNWZYAWIBG-PXCCYHPASA-N 0 0 510.550 5.142 1 30 KKEFRN CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](C)/N=C(/Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1 ZINC000653740640 562910191 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1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@H]2c2ccccc2)ccc1O ZINC000653808739 562913776 /nfs/dbraw/zinc/91/37/76/562913776.db2.gz IWMUBUPEXVXFPN-KSGRBZJXSA-N 0 0 587.697 7.916 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000653810969 562913861 /nfs/dbraw/zinc/91/38/61/562913861.db2.gz TVCDGSCJNMFEIA-GESOEKRSSA-N 0 0 633.722 7.630 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653817179 562914023 /nfs/dbraw/zinc/91/40/23/562914023.db2.gz SGXCPVUAXZNYLX-HAPHMTNOSA-N 0 0 587.889 8.618 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C[NH2+]C(C)C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653822676 562914166 /nfs/dbraw/zinc/91/41/66/562914166.db2.gz QDDGIHWQGMHYMC-YQUHGRJISA-N 0 0 585.917 10.034 1 30 KKEFRN C[C@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000653822660 562914167 /nfs/dbraw/zinc/91/41/67/562914167.db2.gz NQNUVQYHNNSGHT-INIZCTEOSA-N 0 0 536.372 6.133 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccc2c(c1)Cc1ccccc1-2)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653830196 562914555 /nfs/dbraw/zinc/91/45/55/562914555.db2.gz FLMHRETZLINTLJ-JIOSTDMQSA-N 0 0 555.719 5.501 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653837830 562914743 /nfs/dbraw/zinc/91/47/43/562914743.db2.gz FKSBYESEMYJJHL-ZSNHWWIQSA-N 0 0 543.708 5.596 1 30 KKEFRN COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000653837915 562914801 /nfs/dbraw/zinc/91/48/01/562914801.db2.gz PCGCWQHPTVXXQZ-HJASLDBZSA-N 0 0 573.734 5.605 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)c(OC)c1 ZINC000653842740 562914952 /nfs/dbraw/zinc/91/49/52/562914952.db2.gz BXHIMAHAXKOGCJ-NDEHPHGNSA-N 0 0 542.628 6.520 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653847629 562915279 /nfs/dbraw/zinc/91/52/79/562915279.db2.gz FIMGUDXVTBLGPD-GNDASISDSA-N 0 0 569.639 5.798 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653847617 562915285 /nfs/dbraw/zinc/91/52/85/562915285.db2.gz CURMTSLSVCYVBY-LCPPQYOVSA-N 0 0 667.715 6.153 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccccc2C#N)CC1 ZINC000653850029 562915429 /nfs/dbraw/zinc/91/54/29/562915429.db2.gz BKHLHGZXHVGERU-NDKRRWIDSA-N 0 0 688.669 7.283 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C4(C)C)C(C)C ZINC000653850216 562915458 /nfs/dbraw/zinc/91/54/58/562915458.db2.gz ZAUSKWXGQHDNAK-CSKJDEKKSA-N 0 0 602.900 10.003 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2ccccc2OC(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653857049 562915771 /nfs/dbraw/zinc/91/57/71/562915771.db2.gz VCMJBLYOUOLCSJ-PKTZIBPZSA-N 0 0 565.432 6.756 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cc(F)ccc21)C(F)(F)F ZINC000653859642 562915907 /nfs/dbraw/zinc/91/59/07/562915907.db2.gz CJTGSEVWNBXHJF-PKTZIBPZSA-N 0 0 583.422 6.895 1 30 KKEFRN C[C@H](O)CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccc(C(F)(F)F)cc21 ZINC000653861731 562916020 /nfs/dbraw/zinc/91/60/20/562916020.db2.gz HAWSUMNCBOFWDI-FYSMJZIKSA-N 0 0 579.459 7.232 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1 ZINC000653861882 562916027 /nfs/dbraw/zinc/91/60/27/562916027.db2.gz XWVIXWVXOLKNKR-AQLQTECXSA-N 0 0 603.085 5.516 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1 ZINC000653867742 562916282 /nfs/dbraw/zinc/91/62/82/562916282.db2.gz IHEQCEAJVDQAQW-JOMNFKBKSA-N 0 0 764.736 6.758 1 30 KKEFRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccccc2Cl)nn1)c1ccnc2ccc(OC)cc21 ZINC000653869259 562916342 /nfs/dbraw/zinc/91/63/42/562916342.db2.gz OTMGKLSXPYQLJW-FELKJOBGSA-N 0 0 530.072 5.674 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653887121 562917053 /nfs/dbraw/zinc/91/70/53/562917053.db2.gz NPHMADQPJMCXLR-PKTZIBPZSA-N 0 0 617.430 7.895 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccc(/C=C/C(=O)c7ccccc7)cc6)nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653894797 562917315 /nfs/dbraw/zinc/91/73/15/562917315.db2.gz LCFLFTINZRVACJ-RQXFQDNVSA-N 0 0 633.789 7.197 1 30 KKEFRN COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 ZINC000653912910 562917746 /nfs/dbraw/zinc/91/77/46/562917746.db2.gz UUCGFRNSTWGDKJ-LPEPFOFCSA-N 0 0 677.562 5.634 1 30 KKEFRN 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\c1ccccc1)C3(C)C ZINC000085492272 565126951 /nfs/dbraw/zinc/12/69/51/565126951.db2.gz MIJTXBNFQDJTPL-OQKJBTONSA-N 0 0 650.765 5.687 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085541855 565139694 /nfs/dbraw/zinc/13/96/94/565139694.db2.gz JLTBMFACUKDWJM-ONEWCCQQSA-N 0 0 688.946 7.244 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCCC3)c2)[C@@H](O)CCCC1 ZINC000085631896 565165925 /nfs/dbraw/zinc/16/59/25/565165925.db2.gz LIMBFKMOJBJKDT-CSFQIAIUSA-N 0 0 656.888 6.563 1 30 biogenic,in-vitro KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)C(O)=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000103569922 565197023 /nfs/dbraw/zinc/19/70/23/565197023.db2.gz NPMBGQREVDOWDW-RCFBUISWSA-N 0 0 616.883 8.663 1 30 biogenic,in-vitro KKEFRN C[C@]1(O)[C@H]2CCC(=O)[C@H](C2)Cc2cccc(c2)CC/C=C2/C[C@@H](c3cccc(CO)c3)C#C[C@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]1OC2=O ZINC000150344648 565201500 /nfs/dbraw/zinc/20/15/00/565201500.db2.gz NFARUQSEVJEDLF-DNWCVKNTSA-N 0 0 674.790 5.774 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840681 571745557 /nfs/dbraw/zinc/74/55/57/571745557.db2.gz BVNCTQAYPBVJJU-MUUNZHRXSA-N 0 0 565.773 7.585 1 30 endogenous,in-man KKEFRN CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC ZINC000040164625 571757484 /nfs/dbraw/zinc/75/74/84/571757484.db2.gz XRIOEAXABJXXOB-CCZSOTCQSA-N 0 0 524.827 9.002 1 30 endogenous,in-man KKEFRN CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC ZINC000040164653 571757490 /nfs/dbraw/zinc/75/74/90/571757490.db2.gz QONRXIIWERLIJA-CCZSOTCQSA-N 0 0 524.827 9.002 1 30 endogenous,in-man KKEFRN CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC ZINC000040164710 571757761 /nfs/dbraw/zinc/75/77/61/571757761.db2.gz QLNBBFHLOKNQAA-VMNLQMMRSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165286 571759718 /nfs/dbraw/zinc/75/97/18/571759718.db2.gz YYSFWGQAKJTHRE-MEOKJUQFSA-O 0 0 550.738 6.548 1 30 endogenous,in-man KKEFRN CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000085973978 571792864 /nfs/dbraw/zinc/79/28/64/571792864.db2.gz DSSJLYAIYPLGLX-CHTKCFCISA-N 0 0 584.885 10.405 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625634 571800268 /nfs/dbraw/zinc/80/02/68/571800268.db2.gz YHVUZLLJEYOJSI-JLAGWIAYSA-N 0 0 584.882 9.833 1 30 endogenous,in-man KKEFRN CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000100771570 571814018 /nfs/dbraw/zinc/81/40/18/571814018.db2.gz KCFAADIKGBVBFW-UDTHMYKDSA-N 0 0 568.718 6.617 1 30 endogenous,in-man KKEFRN 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CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H](C[N+](C)(C)C)c1ccccc1)OC(C)=O ZINC000014243869 561738497 /nfs/dbraw/zinc/73/84/97/561738497.db2.gz JJGKESPWQHOCMM-ZWXJPIIXSA-O 0 0 600.798 7.997 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccccc1 ZINC000014262065 561738586 /nfs/dbraw/zinc/73/85/86/561738586.db2.gz SGZBGAARKGBOCT-KKUMVYOXSA-N 0 0 519.770 8.804 1 30 KKEFRN C=CC[P@@](=O)(Cc1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1)OCC ZINC000014261750 561738592 /nfs/dbraw/zinc/73/85/92/561738592.db2.gz VQNGGWRMCOTWAJ-VXFXKOMPSA-N 0 0 554.668 7.600 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C)S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000014277159 561738869 /nfs/dbraw/zinc/73/88/69/561738869.db2.gz QIRBCFWQUANVEL-HSZRJFAPSA-N 0 0 505.773 7.344 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000014277793 561739057 /nfs/dbraw/zinc/73/90/57/561739057.db2.gz WDWHBFUASPPEKR-JPFNMMHYSA-N 0 0 518.648 6.085 1 30 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CCOC(=O)c1ccc(/N=C2/C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1 ZINC000017297294 561754471 /nfs/dbraw/zinc/75/44/71/561754471.db2.gz PPWWMEHILXUKFM-RWXHSEQUSA-N 0 0 527.606 5.188 1 30 KKEFRN CCCCCCCCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S ZINC000014980503 561752826 /nfs/dbraw/zinc/75/28/26/561752826.db2.gz BORFMHCKPJGIAB-UHFFFAOYSA-N 0 0 538.349 6.532 1 30 KKEFRN N#CN=C(Nc1ccc(Cl)cc1Cl)N[C@@H](Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000025979683 561763824 /nfs/dbraw/zinc/76/38/24/561763824.db2.gz QTGGFCDESWTBBI-SFHVURJKSA-N 0 0 535.279 6.508 1 30 KKEFRN CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1 ZINC000026181244 561771717 /nfs/dbraw/zinc/77/17/17/561771717.db2.gz AZDSYYOXSFTNRY-HSZRJFAPSA-N 0 0 595.515 6.205 1 30 KKEFRN O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=NOCc2ccccc2)N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]1O ZINC000026256977 561775052 /nfs/dbraw/zinc/77/50/52/561775052.db2.gz SGUBZLAJYGLROJ-AJWAGCPHSA-N 0 0 611.786 6.437 1 30 KKEFRN 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1 30 KKEFRN CCCCN(Cc1ccccc1)C(=O)C#CCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376331 561782042 /nfs/dbraw/zinc/78/20/42/561782042.db2.gz KRFWOHUUBDUMQO-UHFFFAOYSA-N 0 0 643.792 6.283 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OC[C@@H](OC)c2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576728 561800560 /nfs/dbraw/zinc/80/05/60/561800560.db2.gz CKUOMENNSDBZLX-PETYOPLCSA-N 0 0 521.613 6.277 1 30 KKEFRN CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)c1 ZINC000026578034 561802583 /nfs/dbraw/zinc/80/25/83/561802583.db2.gz BRHIXTUOQVNYTA-CROMMAIDSA-N 0 0 504.759 7.135 1 30 KKEFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(C#N)cc1)C(=O)NCC1(c2ccccn2)CCCCC1 ZINC000026578163 561802769 /nfs/dbraw/zinc/80/27/69/561802769.db2.gz ZOKUSEXKSWRJPJ-HKBQPEDESA-N 0 0 534.664 5.576 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026578127 561802771 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PGUFJRICHTWPRF-JAVSMGDUSA-N 0 0 544.692 5.991 1 30 KKEFRN C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F ZINC000029040669 561990814 /nfs/dbraw/zinc/99/08/14/561990814.db2.gz STBKPRWJLMIORW-HDBFHEOPSA-N 0 0 615.640 6.106 1 30 KKEFRN C=C(C)CC[C@@H](C[C@@H]1C[C@@]2(CC=C(C)C)C3=C(C[C@H](C(C)(C)O)O3)C(=O)[C@](C(=O)c3ccc(O)c(O)c3)(C2=O)C1(C)C)C(=C)C ZINC000029042319 561991541 /nfs/dbraw/zinc/99/15/41/561991541.db2.gz VFFHZZBYMYASGN-ITQIFJTGSA-N 0 0 618.811 7.560 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCCC(=O)NO ZINC000029124217 561997102 /nfs/dbraw/zinc/99/71/02/561997102.db2.gz XAABXQUDOMMZLT-NDEPHWFRSA-N 0 0 516.638 5.457 1 30 KKEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cc(Cl)ccc2Cl)c1C3 ZINC000029127544 561999998 /nfs/dbraw/zinc/99/99/98/561999998.db2.gz NMZLPTPQTNPDRL-FFUQOVCWSA-N 0 0 534.399 5.527 1 30 KKEFRN CCc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1 ZINC000029129163 562001723 /nfs/dbraw/zinc/00/17/23/562001723.db2.gz MEFSMZQDNKARNH-LJQANCHMSA-N 0 0 604.670 5.909 1 30 KKEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1C[C@H](c1ccccc1)CC2 ZINC000029133867 562003652 /nfs/dbraw/zinc/00/36/52/562003652.db2.gz GYPJFXQKHORFMY-QGZVFWFLSA-N 0 0 576.527 5.472 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccccc2)cc1 ZINC000029212245 562005960 /nfs/dbraw/zinc/00/59/60/562005960.db2.gz JBPBKOURPXLMAP-UHFFFAOYSA-N 0 0 508.622 5.551 1 30 KKEFRN COc1ccccc1C(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000029235383 562009616 /nfs/dbraw/zinc/00/96/16/562009616.db2.gz GNPDUUUZCWSPFE-UHFFFAOYSA-N 0 0 651.192 6.336 1 30 KKEFRN COc1c(O)c2c(c3c1O[C@@H](c1ccccc1)C[C@@H]3O)O[C@]13O[C@@H](c4ccccc4)CC=C1C(=O)C(OC)=C(OC)[C@@]23OC ZINC000029250629 562011102 /nfs/dbraw/zinc/01/11/02/562011102.db2.gz FYCQGQNQVPLKBH-VBDYRVIASA-N 0 0 600.620 5.064 1 30 KKEFRN COc1c2c(c3c(c1OC)O[C@@H](c1ccccc1)C[C@@H]3OC)O[C@]13O[C@@H](c4ccccc4)CC=C1C(=O)C(OC)=C(OC)[C@@]23OC ZINC000029250623 562011120 /nfs/dbraw/zinc/01/11/20/562011120.db2.gz AOIFTQSYQCTSIR-COISEEMESA-N 0 0 628.674 6.021 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011506 /nfs/dbraw/zinc/01/15/06/562011506.db2.gz XFIFPGHLVSWUEW-IGFOHUBHSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(C)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000029307036 562011805 /nfs/dbraw/zinc/01/18/05/562011805.db2.gz WMYUAGCJKWNWEA-ODJWIEMJSA-N 0 0 651.888 8.131 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/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 ZINC000029313984 562012300 /nfs/dbraw/zinc/01/23/00/562012300.db2.gz IGMTZHUGGKANCI-KSEGJGFGSA-N 0 0 708.984 8.457 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029315478 562012307 /nfs/dbraw/zinc/01/23/07/562012307.db2.gz AGUNBRWLTGHKPD-QCZFSXBCSA-N 0 0 666.903 7.241 1 30 KKEFRN COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OCC2CC2)c(OC)c1 ZINC000029315875 562012428 /nfs/dbraw/zinc/01/24/28/562012428.db2.gz UALYWCPVCVVTDL-VAWYXSNFSA-N 0 0 530.642 7.288 1 30 KKEFRN Cn1cncc1[C@@H](OCc1nc(N2CCC(O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029338088 562014653 /nfs/dbraw/zinc/01/46/53/562014653.db2.gz GIJSSZXEWXNRRC-LJAQVGFWSA-N 0 0 539.039 5.146 1 30 KKEFRN CSC(CCCCCCCCCC(=O)C=C(C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)(SC)SC ZINC000029342413 562015465 /nfs/dbraw/zinc/01/54/65/562015465.db2.gz IIDAUMFWDDMNJW-GXGKPXFUSA-N 0 0 606.957 6.057 1 30 KKEFRN COc1ccc(Oc2cccc([C@@H](CC(=O)NO)S(=O)(=O)c3ccc(OC)c(OC4CCCC4)c3)c2)cc1 ZINC000029393111 562017954 /nfs/dbraw/zinc/01/79/54/562017954.db2.gz OHZWWRAGTGIQOP-HHHXNRCGSA-N 0 0 541.622 5.228 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464791 562023978 /nfs/dbraw/zinc/02/39/78/562023978.db2.gz YXKBOKPOXNALDG-GDLZYMKVSA-N 0 0 731.901 6.167 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccc(C#N)cc1 ZINC000029487511 562028583 /nfs/dbraw/zinc/02/85/83/562028583.db2.gz WDBXXMWBEZOZQO-UIOOFZCWSA-N 0 0 659.779 5.222 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCC[S@@](=O)c1ccc(C#N)cc1 ZINC000029487519 562028724 /nfs/dbraw/zinc/02/87/24/562028724.db2.gz DZXNLBCSKWMDEI-AOBAZRGESA-N 0 0 643.780 5.556 1 30 KKEFRN Cc1cccc(N(CCC#N)CCO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000035064374 562044607 /nfs/dbraw/zinc/04/46/07/562044607.db2.gz BMFNJPLJJZVMPS-XIFFEERXSA-N 0 0 501.630 6.289 1 30 KKEFRN NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1 ZINC000034718141 562040414 /nfs/dbraw/zinc/04/04/14/562040414.db2.gz POCJXXHQXGILLN-UHFFFAOYSA-N 0 0 636.255 6.071 1 30 KKEFRN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000034842869 562043746 /nfs/dbraw/zinc/04/37/46/562043746.db2.gz PGDBFMGSALCIOV-GDLZYMKVSA-N 0 0 501.026 7.082 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176020 562049225 /nfs/dbraw/zinc/04/92/25/562049225.db2.gz XEPCODNIKBFELQ-UHFFFAOYSA-N 0 0 568.847 7.753 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)CC(C)C ZINC000036176677 562049382 /nfs/dbraw/zinc/04/93/82/562049382.db2.gz VRBRGHOCXOVDKR-SANMLTNESA-O 0 0 521.744 6.838 1 30 KKEFRN CCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@@](=O)([O-])O)cc1Br ZINC000036178232 562049673 /nfs/dbraw/zinc/04/96/73/562049673.db2.gz GCTZIVJBMHYJOP-UHFFFAOYSA-N 0 0 515.223 5.608 1 30 KKEFRN C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1OCC)O2 ZINC000035904323 562045623 /nfs/dbraw/zinc/04/56/23/562045623.db2.gz SEQJPQCNWROLIZ-MAWQOVBNSA-N 0 0 523.651 6.062 1 30 KKEFRN CCCCCCCCCCCCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc(O)c(O)c1 ZINC000036222872 562051879 /nfs/dbraw/zinc/05/18/79/562051879.db2.gz OASBFCKSVPCTMN-UHFFFAOYSA-N 0 0 568.751 8.921 1 30 KKEFRN CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000036241700 562051951 /nfs/dbraw/zinc/05/19/51/562051951.db2.gz ZESXZIMXXRDRDY-UHFFFAOYSA-N 0 0 582.690 7.628 1 30 KKEFRN CCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000036241712 562051986 /nfs/dbraw/zinc/05/19/86/562051986.db2.gz OKIOGKDDPUEBEU-UHFFFAOYSA-N 0 0 526.582 6.067 1 30 KKEFRN CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000036241691 562052035 /nfs/dbraw/zinc/05/20/35/562052035.db2.gz LOXZEOGUUUPXNH-UHFFFAOYSA-N 0 0 512.643 7.665 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000036331371 562056460 /nfs/dbraw/zinc/05/64/60/562056460.db2.gz KBSKRYCLJXOXCZ-VWLOTQADSA-N 0 0 515.624 7.132 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330793 562055925 /nfs/dbraw/zinc/05/59/25/562055925.db2.gz IIRMDIGDIOIQOB-UHFFFAOYSA-N 0 0 602.842 9.912 1 30 KKEFRN CCCCCCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331023 562056142 /nfs/dbraw/zinc/05/61/42/562056142.db2.gz MXOAEMDJHMGOOE-WJOKGBTCSA-N 0 0 593.813 7.951 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccn2)n1 ZINC000036331067 562056253 /nfs/dbraw/zinc/05/62/53/562056253.db2.gz JUERWJJIWDLXSH-AREMUKBSSA-N 0 0 538.693 5.785 1 30 KKEFRN COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3-c3ccccc3)c2c1 ZINC000036338671 562057137 /nfs/dbraw/zinc/05/71/37/562057137.db2.gz VBWCMILVHANAGG-YTTGMZPUSA-N 0 0 623.754 5.475 1 30 KKEFRN CCCCCCCCCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349644 562057921 /nfs/dbraw/zinc/05/79/21/562057921.db2.gz MDIKNWQEXUPUOA-UHFFFAOYSA-N 0 0 500.856 10.953 1 30 KKEFRN C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1(C#N)C#N ZINC000036382951 562060008 /nfs/dbraw/zinc/06/00/08/562060008.db2.gz ZGSQIFMWXDIXOM-ILBGXUMGSA-N 0 0 507.537 6.267 3 30 KKEFRN CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000036774723 562061632 /nfs/dbraw/zinc/06/16/32/562061632.db2.gz FGLRBWJRHKMZBP-WURIUILESA-N 0 0 720.952 5.333 1 30 KKEFRN C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](CCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@@H]1CCC ZINC000037865450 562062098 /nfs/dbraw/zinc/06/20/98/562062098.db2.gz DFRNCUZGNQUXJF-YWVODCHBSA-N 0 0 526.758 6.050 1 30 KKEFRN CCCCCCCCCCCCc1nc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1 ZINC000036331501 562056653 /nfs/dbraw/zinc/05/66/53/562056653.db2.gz UIHATLSFOSTZFV-NDEPHWFRSA-N 0 0 537.701 7.329 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1 ZINC000036331561 562056655 /nfs/dbraw/zinc/05/66/55/562056655.db2.gz RASQSGBKORIMHQ-YTTGMZPUSA-N 0 0 550.828 9.638 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1 ZINC000038140357 562062864 /nfs/dbraw/zinc/06/28/64/562062864.db2.gz NAVBPHJDJCBYGG-AREMUKBSSA-N 0 0 524.105 6.232 3 30 KKEFRN CCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143141 562063804 /nfs/dbraw/zinc/06/38/04/562063804.db2.gz BXWFBXZXSGLVPU-SANMLTNESA-O 0 0 526.785 7.446 1 30 KKEFRN CCCCCCCCCCC[C@H](C)CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148629 562065755 /nfs/dbraw/zinc/06/57/55/562065755.db2.gz FYIGNEKYKBVZFA-WUFINQPMSA-O 0 0 538.771 7.365 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000038151126 562066757 /nfs/dbraw/zinc/06/67/57/562066757.db2.gz HGRQEVDRHKOKSP-QHCPKHFHSA-N 0 0 564.565 6.436 3 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(Br)cc2)N1 ZINC000038153110 562067536 /nfs/dbraw/zinc/06/75/36/562067536.db2.gz PKVLGGQPFGGQOM-IAPPQJPRSA-N 0 0 539.668 8.530 1 30 KKEFRN CC(C)S(=O)(=O)N1CCC2(C[C@@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157822 562069376 /nfs/dbraw/zinc/06/93/76/562069376.db2.gz HKIMHHCVNCTDQD-PMERELPUSA-N 0 0 596.650 6.770 1 30 KKEFRN CN(C)C(=O)N1CCC2(C[C@@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157826 562069462 /nfs/dbraw/zinc/06/94/62/562069462.db2.gz RDLMPEHXGRIGLG-PMERELPUSA-N 0 0 561.583 6.713 1 30 KKEFRN CCOC(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157886 562069792 /nfs/dbraw/zinc/06/97/92/562069792.db2.gz DKWJUJXHOLOFIS-UHFFFAOYSA-N 0 0 517.576 6.412 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F ZINC000038157979 562069887 /nfs/dbraw/zinc/06/98/87/562069887.db2.gz ZHUQKYBEVUVRAV-NRFANRHFSA-N 0 0 521.404 6.785 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F ZINC000038157980 562069897 /nfs/dbraw/zinc/06/98/97/562069897.db2.gz ZHUQKYBEVUVRAV-OAQYLSRUSA-N 0 0 521.404 6.785 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F ZINC000038157993 562070019 /nfs/dbraw/zinc/07/00/19/562070019.db2.gz ZMHUYPVJYHUOHI-QFIPXVFZSA-N 0 0 601.437 7.331 1 30 KKEFRN O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)C[C@H](O)C(F)(F)F)c1 ZINC000038157999 562070034 /nfs/dbraw/zinc/07/00/34/562070034.db2.gz XWNQFZQZCQGEMG-FQEVSTJZSA-N 0 0 566.401 6.693 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1 ZINC000038361368 562071031 /nfs/dbraw/zinc/07/10/31/562071031.db2.gz YFDPNMWFLAILNE-UHFFFAOYSA-O 0 0 574.744 9.030 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(Cl)c1 ZINC000038361377 562071033 /nfs/dbraw/zinc/07/10/33/562071033.db2.gz ZUBLMVFFUINQNW-UHFFFAOYSA-O 0 0 609.189 9.684 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)cc1 ZINC000038361372 562071041 /nfs/dbraw/zinc/07/10/41/562071041.db2.gz QPDYJPHKFBUDNG-UUWRZZSWSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C(C)=O ZINC000038361400 562071152 /nfs/dbraw/zinc/07/11/52/562071152.db2.gz AFZSPJCVVPLWIP-UHFFFAOYSA-O 0 0 602.754 8.925 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1 ZINC000038361409 562071182 /nfs/dbraw/zinc/07/11/82/562071182.db2.gz BDMQKAMNSQGYIN-UHFFFAOYSA-O 0 0 588.771 9.502 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)cc1 ZINC000038361394 562071187 /nfs/dbraw/zinc/07/11/87/562071187.db2.gz LTULGMVAJZKKPE-UHFFFAOYSA-O 0 0 588.771 9.502 1 30 KKEFRN CCCCCCCCCCOCCOCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361420 562071253 /nfs/dbraw/zinc/07/12/53/562071253.db2.gz CCQNGJXDNJXCIZ-MUUNZHRXSA-O 0 0 588.724 5.785 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO[P@@](=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC ZINC000038361424 562071264 /nfs/dbraw/zinc/07/12/64/562071264.db2.gz NSORBJAASIBHCL-WJOKGBTCSA-O 0 0 655.859 8.582 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361421 562071276 /nfs/dbraw/zinc/07/12/76/562071276.db2.gz RBBURYPBTBHNBB-YTTGMZPUSA-O 0 0 655.859 8.582 1 30 KKEFRN CC(=O)OC[C@]12CCC(C)(C)C[C@H]1[C@]1(C)CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H](C)C(OC(C)=O)=CC(=O)[C@H]43)[C@@]1(C)CC2 ZINC000039146997 562072787 /nfs/dbraw/zinc/07/27/87/562072787.db2.gz AHRUBWAFVSNUTP-OZWIWILBSA-N 0 0 540.785 7.667 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F ZINC000040392751 562073802 /nfs/dbraw/zinc/07/38/02/562073802.db2.gz COHOAFADROTZOV-PNODBXBWSA-N 0 0 504.776 7.127 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)N1N=C(C)C[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000040394428 562074158 /nfs/dbraw/zinc/07/41/58/562074158.db2.gz AUXJWOCTNOCGTE-APTYXWLQSA-N 0 0 514.384 7.025 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1cccnc1)NC(=O)C(C)(C)C ZINC000038156701 562068446 /nfs/dbraw/zinc/06/84/46/562068446.db2.gz ZKURPKLWOWWVHK-OJVAVJBQSA-N 0 0 517.755 6.457 1 30 KKEFRN N#CC(CCSC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000040565342 562077895 /nfs/dbraw/zinc/07/78/95/562077895.db2.gz KPKUYANLWTWGOD-UHFFFAOYSA-N 0 0 502.665 5.635 1 30 KKEFRN O=C1/C(=C/c2cn(Cc3ccccc3Br)c3ccc(Br)cc23)N2CCC1CC2 ZINC000040602727 562078415 /nfs/dbraw/zinc/07/84/15/562078415.db2.gz KIXICBKUDIAPIZ-JJFYIABZSA-N 0 0 500.234 5.850 1 30 KKEFRN CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865482 562081326 /nfs/dbraw/zinc/08/13/26/562081326.db2.gz GNVYTDPQYLDLJV-UHFFFAOYSA-N 0 0 501.483 6.498 1 30 KKEFRN CC(=O)N1c2cccc(Br)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000040880505 562082581 /nfs/dbraw/zinc/08/25/81/562082581.db2.gz VVIUAAZLFIQDEI-JOCHJYFZSA-N 0 0 508.243 6.919 1 30 KKEFRN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc([C@]3(CC)CCC(=O)NC3=O)cc2)c(Cl)c1Cl ZINC000040934082 562084764 /nfs/dbraw/zinc/08/47/64/562084764.db2.gz PXVFFXHXWYUFDA-SANMLTNESA-N 0 0 517.409 5.244 1 30 KKEFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1 ZINC000040956413 562086751 /nfs/dbraw/zinc/08/67/51/562086751.db2.gz YQBGGIBQNAEWKM-UHFFFAOYSA-N 0 0 515.510 6.744 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000042764888 562087602 /nfs/dbraw/zinc/08/76/02/562087602.db2.gz SQOGMTMLAASAAA-MUUNZHRXSA-N 0 0 526.714 8.153 1 30 KKEFRN COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000042802857 562087883 /nfs/dbraw/zinc/08/78/83/562087883.db2.gz NFPKLGKUZSGXBR-BHYWQNONSA-N 0 0 587.761 5.531 1 30 KKEFRN Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)n1 ZINC000042803519 562088206 /nfs/dbraw/zinc/08/82/06/562088206.db2.gz QIRFXOXAHTWAEQ-XIFFEERXSA-N 0 0 577.656 7.271 1 30 KKEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103551232 560051727 /nfs/dbraw/zinc/05/17/27/560051727.db2.gz SPBNCKZHVSNTMW-ARASHVSRSA-N 0 0 550.692 5.575 1 30 biogenic,in-vitro KKEFRN C=CC(C)(C)c1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@]3(OC)C[C@@H]4C(C)(C)O[C@](CC=C(C)C)(C3=O)[C@]14O2 ZINC000095915109 560055259 /nfs/dbraw/zinc/05/52/59/560055259.db2.gz CFXYMNKKRFZLOP-LLQDSTQGSA-N 0 0 562.703 6.202 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4nccc(c43)C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631518 560067963 /nfs/dbraw/zinc/06/79/63/560067963.db2.gz PVPFGEYUBVRBIH-JUKUECOXSA-N 0 0 595.740 6.402 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H]([C@@]34CCC[C@@H]3C=Cc3cc(O)c(O)cc34)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626110 560069284 /nfs/dbraw/zinc/06/92/84/560069284.db2.gz LUAYSOHKIHZBMV-QCUUYGRLSA-N 0 0 578.705 6.253 1 30 biogenic,in-vitro KKEFRN CCCCCC[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@]4(C)CC[C@@]3([C@@H](O)C[C@]21C)[C@H](O)C#CCC4 ZINC000085546076 560070722 /nfs/dbraw/zinc/07/07/22/560070722.db2.gz OHZIQESAJXZTJB-CHRULXKBSA-N 0 0 594.877 6.360 1 30 biogenic,in-vitro KKEFRN CC(C)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542145 560071332 /nfs/dbraw/zinc/07/13/32/560071332.db2.gz LXKOTEUAELTEIJ-NPRZSFFGSA-N 0 0 584.794 5.241 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000085508124 560074261 /nfs/dbraw/zinc/07/42/61/560074261.db2.gz DSTCZBGJCUOFLM-SXNKARFESA-N 0 0 586.854 6.847 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@@H](CCc1ccccc1)CC[C@H](CC[NH3+])[C@H](CC(=O)[O-])CC1(c2ccccc2)CCCC1 ZINC000085505851 560074590 /nfs/dbraw/zinc/07/45/90/560074590.db2.gz JWUVCFITZPLPRI-QTRFOSDJSA-N 0 0 559.879 9.890 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@@H](CCc1ccccc1)CC[C@H](CC[NH3+])[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085505856 560074609 /nfs/dbraw/zinc/07/46/09/560074609.db2.gz XVWWOWUPMGTXSM-LWXFFPQLSA-N 0 0 505.787 8.621 1 30 biogenic,in-vitro KKEFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085504709 560074785 /nfs/dbraw/zinc/07/47/85/560074785.db2.gz QXNWZXMBUKUYMD-FZJJXLMSSA-N 0 0 550.871 11.785 1 30 biogenic,in-vitro KKEFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C(=O)CCC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085504702 560074880 /nfs/dbraw/zinc/07/48/80/560074880.db2.gz QXNWZXMBUKUYMD-LMCHLCCASA-N 0 0 550.871 11.785 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@H](CC=C(C)C)C[C@@]1(CC=C(C)C)C(=O)C([C@H](CCC)CC(=O)OC)C(=O)C2=C1O[C@H](C)[C@@H](C)C2=O ZINC000014555276 560222399 /nfs/dbraw/zinc/22/23/99/560222399.db2.gz QDPQKBRQKKSJRJ-KASUZMMPSA-N 0 0 540.741 7.520 1 30 biogenic,in-vitro KKEFRN C[C@H]([NH2+]CCc1ccc(-c2ccc(C(=O)[N-]S(C)(=O)=O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1 ZINC000043060051 562645170 /nfs/dbraw/zinc/64/51/70/562645170.db2.gz PDNUKEKZGRGQLD-JRPXNJEYSA-N 0 0 566.720 5.289 1 30 KKEFRN CCOc1cc([C@@H](Nc2ccc3c(N)[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(O)c2)ccc1OC(C)C ZINC000043063146 562645246 /nfs/dbraw/zinc/64/52/46/562645246.db2.gz NSKJHJNUMAJGCP-AREMUKBSSA-N 0 0 550.637 5.207 1 30 KKEFRN CC(C)(O)Cc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(OCCCC(F)(F)F)cc3c2c1 ZINC000043153506 562646423 /nfs/dbraw/zinc/64/64/23/562646423.db2.gz OGFOTZYMNNEYTA-UHFFFAOYSA-N 0 0 542.561 7.314 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000043207706 562647140 /nfs/dbraw/zinc/64/71/40/562647140.db2.gz KELRBTWVTDHIHS-KGTFJIFRSA-N 0 0 500.701 5.178 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[n+]2ccccc2)O1 ZINC000043365921 562648086 /nfs/dbraw/zinc/64/80/86/562648086.db2.gz LKIIAVGQMSUWGZ-WUFINQPMSA-O 0 0 528.691 7.111 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000043379895 562648112 /nfs/dbraw/zinc/64/81/12/562648112.db2.gz LYZQGXNLZAKZLL-LHEWISCISA-N 0 0 630.826 8.247 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000043381907 562648144 /nfs/dbraw/zinc/64/81/44/562648144.db2.gz JKOCNVAFCLBCPM-UHFFFAOYSA-N 0 0 599.882 8.373 1 30 KKEFRN CCCCCCCCCCCCCCCCc1ccccc1OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409159 562648206 /nfs/dbraw/zinc/64/82/06/562648206.db2.gz UEJXKVMQVOPDAV-HKBQPEDESA-O 0 0 600.798 7.861 1 30 KKEFRN CCCCCCCCCCCCN(CC(F)(F)F)C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000043411368 562648319 /nfs/dbraw/zinc/64/83/19/562648319.db2.gz YBKNDKMQNKWJTH-GDLZYMKVSA-N 0 0 605.742 6.952 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H]2COC(C)(C)O2)cc1 ZINC000043422584 562648379 /nfs/dbraw/zinc/64/83/79/562648379.db2.gz BTJDXVRYGHYBCQ-LDNOLTMASA-N 0 0 516.763 8.645 1 30 KKEFRN O=C(Nc1cccc2ncccc21)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443166 562648535 /nfs/dbraw/zinc/64/85/35/562648535.db2.gz WVLNCNVEHVNZHR-UHFFFAOYSA-N 0 0 540.226 6.547 1 30 KKEFRN CCCCN(Cc1ccccc1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450399 562648545 /nfs/dbraw/zinc/64/85/45/562648545.db2.gz WIHJPZKIDYRHRU-UHFFFAOYSA-N 0 0 559.313 7.189 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OCC)cc2)N1 ZINC000043470097 562648641 /nfs/dbraw/zinc/64/86/41/562648641.db2.gz QIOGSICRGGLWNF-MFMCTBQISA-N 0 0 504.825 8.167 1 30 KKEFRN CCCCCCCCC(=O)NCc1cc(OC)c(O)c(-c2cc(CNC(=O)CCCCCCCC)cc(OC)c2O)c1 ZINC000043481773 562648688 /nfs/dbraw/zinc/64/86/88/562648688.db2.gz UPHWRBUJFNEXQS-UHFFFAOYSA-N 0 0 584.798 7.516 1 30 KKEFRN CCCCCCCN(CCCCC[S@](=O)c1cc(-c2ccccc2)cnn1)C(=O)Nc1ccc(F)cc1F ZINC000043490841 562648699 /nfs/dbraw/zinc/64/86/99/562648699.db2.gz IRDUFNIRPDAASV-KXQOOQHDSA-N 0 0 542.696 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CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)COC(=O)NCCCCCCCC ZINC000044069911 562652178 /nfs/dbraw/zinc/65/21/78/562652178.db2.gz SDYOKWZNSHKHPI-NDEPHWFRSA-N 0 0 524.831 8.408 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCOC(=O)COc1ccc(Cl)cc1Cl ZINC000044086776 562652232 /nfs/dbraw/zinc/65/22/32/562652232.db2.gz BZHQOZGOIFGSBN-UHFFFAOYSA-N 0 0 502.523 7.513 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCCC[N+](C)(C)C)OC(C)=O ZINC000044280480 562652842 /nfs/dbraw/zinc/65/28/42/562652842.db2.gz IDQJOCIVBCCEKL-MHZLTWQESA-O 0 0 538.727 6.646 1 30 KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000044305182 562653365 /nfs/dbraw/zinc/65/33/65/562653365.db2.gz CNOIXMULOQWVGR-ABUIXNMTSA-N 0 0 598.868 8.609 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(=O)CCC)C[C@@H]1C ZINC000044305962 562653566 /nfs/dbraw/zinc/65/35/66/562653566.db2.gz AELPJSZDZHHLQC-MDIFQEMOSA-N 0 0 588.738 5.966 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](C[C@@H](OC(=O)c4ccc(O)cc4)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 ZINC000044306662 562653799 /nfs/dbraw/zinc/65/37/99/562653799.db2.gz CPDJEYUROFSDBM-VWCLZRSYSA-N 0 0 578.834 7.537 1 30 KKEFRN C=C(CC[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000044307716 562654083 /nfs/dbraw/zinc/65/40/83/562654083.db2.gz CLWQVULZKKQARP-CSAJRJIWSA-N 0 0 600.837 5.896 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1ccccn1)[C@H]2c1ccc(OCc2ccccc2)cc1F ZINC000044350832 562654391 /nfs/dbraw/zinc/65/43/91/562654391.db2.gz NAKITUDSMWGHOD-YTTGMZPUSA-N 0 0 563.629 6.962 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5-c5ccc(C)c(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044351046 562654437 /nfs/dbraw/zinc/65/44/37/562654437.db2.gz OSUNOHFMXVRUIU-CREGGQQTSA-N 0 0 621.910 9.202 1 30 KKEFRN 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ZINC000049626592 562667268 /nfs/dbraw/zinc/66/72/68/562667268.db2.gz YWRLARMNKLRQRF-OGLMXYFKSA-N 0 0 522.525 5.982 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049637826 562667620 /nfs/dbraw/zinc/66/76/20/562667620.db2.gz DUHOKWVVFWFBHC-TWWXJUEVSA-N 0 0 706.968 8.187 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)N4CCCC4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049649378 562667869 /nfs/dbraw/zinc/66/78/69/562667869.db2.gz CLRQFDSUTNVRFJ-OQLILGEQSA-N 0 0 718.979 8.331 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)NC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049654792 562668162 /nfs/dbraw/zinc/66/81/62/562668162.db2.gz JYBJTKGGNRJEOZ-MPFXSCHOSA-N 0 0 692.941 7.845 1 30 KKEFRN 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C=C(C)[C@@H]1CC[C@]2(C(=O)N3C[C@@H](O)[C@@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049694767 562669728 /nfs/dbraw/zinc/66/97/28/562669728.db2.gz PFFJVATZLQMLND-ZMULHWIXSA-N 0 0 527.790 5.526 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCOCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049695137 562670231 /nfs/dbraw/zinc/67/02/31/562670231.db2.gz IPNQVIIFHGRGNR-SBIVBMLESA-N 0 0 558.848 6.065 1 30 KKEFRN N#Cc1c(N)nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1-c1ccco1 ZINC000049695202 562670265 /nfs/dbraw/zinc/67/02/65/562670265.db2.gz JHAFGUCOCADFAF-UHFFFAOYSA-N 0 0 537.587 6.878 1 30 KKEFRN CCCCCCCCCCCCCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C ZINC000049722936 562672713 /nfs/dbraw/zinc/67/27/13/562672713.db2.gz SVZJBMDNFFATLU-UHFFFAOYSA-N 0 0 561.855 10.543 1 30 KKEFRN N#Cc1ccc(N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc12 ZINC000049723229 562673091 /nfs/dbraw/zinc/67/30/91/562673091.db2.gz KWNDVNOEUFACEN-OCZFFWILSA-N 0 0 565.717 7.214 1 30 KKEFRN CCCCCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)CC)CC1 ZINC000049745320 562673813 /nfs/dbraw/zinc/67/38/13/562673813.db2.gz VUGUHXBSSUDPRL-JPYJTQIMSA-N 0 0 513.510 5.561 1 30 KKEFRN CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@@H](C)CC)CC1 ZINC000049745314 562673828 /nfs/dbraw/zinc/67/38/28/562673828.db2.gz VUGUHXBSSUDPRL-FDDCHVKYSA-N 0 0 513.510 5.561 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCCNC(=O)OC(C)(C)C)nn3)c(OC)c2)cc(OC)c1OC ZINC000049757387 562675936 /nfs/dbraw/zinc/67/59/36/562675936.db2.gz GJCKOHDBNYQGOF-XPWSMXQVSA-N 0 0 736.907 7.841 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000049762976 562676787 /nfs/dbraw/zinc/67/67/87/562676787.db2.gz HFLMLMQGYJQWFT-RTWAWAEBSA-N 0 0 551.405 6.732 1 30 KKEFRN 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CCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049780481 562681756 /nfs/dbraw/zinc/68/17/56/562681756.db2.gz WPMFGQMFMQCEOY-YLLCFIMHSA-N 0 0 720.856 8.044 1 30 KKEFRN CCCCCCCN(C(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049780491 562681804 /nfs/dbraw/zinc/68/18/04/562681804.db2.gz MHCMKCQCTGEOGN-QPBKRSJUSA-N 0 0 506.775 7.331 1 30 KKEFRN N#Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000049781273 562682866 /nfs/dbraw/zinc/68/28/66/562682866.db2.gz GFTZCWCOIRFUFE-UHFFFAOYSA-N 0 0 528.975 5.193 1 30 KKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C/C=C\C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]12)CC1=CC(=O)CC[C@@]13C ZINC000049781287 562682885 /nfs/dbraw/zinc/68/28/85/562682885.db2.gz FKJMMUCCAVJSJW-GIOIYGPOSA-N 0 0 628.938 8.561 1 30 KKEFRN COC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccc(OC)cc4)N(c4ccc(OC)cc4)C3=O)o2)c1 ZINC000049784377 562683594 /nfs/dbraw/zinc/68/35/94/562683594.db2.gz INIRBAKBIKSCGE-VFJLWKDKSA-N 0 0 540.597 6.559 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1 ZINC000049784690 562683712 /nfs/dbraw/zinc/68/37/12/562683712.db2.gz ZCIXFIIYSSRFSY-UHFFFAOYSA-N 0 0 534.737 9.636 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC(C)=O)ccc(C(=O)CCCCC)c2OC(C)=O)C1=O ZINC000049784731 562683730 /nfs/dbraw/zinc/68/37/30/562683730.db2.gz LVLNDHWWQRIMPB-IHFYCNSXSA-N 0 0 708.801 7.279 1 30 KKEFRN CC1(C)Cc2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)cc5C(=O)C=Cc1cc(O)cc(O)c1)CC4(C)C)cc3C(=O)C=Cc1cc(O)cc(O)c1 ZINC000049785945 562684209 /nfs/dbraw/zinc/68/42/09/562684209.db2.gz HVVMSIDZVJYXDV-XFXGMUJDSA-N 0 0 694.788 7.970 1 30 KKEFRN Cc1cccc(C)c1CN[C@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049803472 562686121 /nfs/dbraw/zinc/68/61/21/562686121.db2.gz RGLQGAGMCKRGQY-MGBGTMOVSA-N 0 0 650.823 5.551 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1 ZINC000049804032 562686333 /nfs/dbraw/zinc/68/63/33/562686333.db2.gz NKXMQZOQRKUODW-DHUJRADRSA-O 0 0 662.850 9.062 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1-c1ccccc1 ZINC000049804012 562686343 /nfs/dbraw/zinc/68/63/43/562686343.db2.gz HVHKXZBITAROHG-UHFFFAOYSA-O 0 0 650.842 10.697 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049820518 562686931 /nfs/dbraw/zinc/68/69/31/562686931.db2.gz PQBVJRYWJREGLM-KEGSXLOTSA-N 0 0 678.914 7.584 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049820328 562686944 /nfs/dbraw/zinc/68/69/44/562686944.db2.gz SEVLGBTUYFSOPS-HAKKYHFDSA-N 0 0 723.951 7.634 1 30 KKEFRN 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/nfs/dbraw/zinc/70/71/49/562707149.db2.gz SXTAMSLYNVBOOV-IREBYWSLSA-N 0 0 541.773 6.576 1 30 KKEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br ZINC000064538998 562707471 /nfs/dbraw/zinc/70/74/71/562707471.db2.gz MVQIKLMBJRWJAW-UHFFFAOYSA-N 0 0 556.486 5.004 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccc(F)cc2F)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc32)nn1 ZINC000064539854 562707595 /nfs/dbraw/zinc/70/75/95/562707595.db2.gz KMFHMMRIPWFTAP-VHXCRECUSA-N 0 0 558.972 6.630 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1ccccc1OC ZINC000064549634 562708097 /nfs/dbraw/zinc/70/80/97/562708097.db2.gz PEFJZVHDLAHYLA-UHFFFAOYSA-N 0 0 565.432 8.187 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)ccc1-c1cc(C(C)C)ccc1OC ZINC000064549983 562708185 /nfs/dbraw/zinc/70/81/85/562708185.db2.gz PVWNUSSXDXOYPF-UHFFFAOYSA-N 0 0 557.506 8.431 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc32)nn1 ZINC000064559578 562708459 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562709629 /nfs/dbraw/zinc/70/96/29/562709629.db2.gz KYABFOTZZRQAMR-GDLZYMKVSA-N 0 0 501.026 7.082 1 30 KKEFRN O=C(Nc1ccc([C@H]2SC(=Nc3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000066076761 562710174 /nfs/dbraw/zinc/71/01/74/562710174.db2.gz AZJAWPAXSMFOJB-JGIWYWAVSA-N 0 0 515.566 6.672 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076755 562710180 /nfs/dbraw/zinc/71/01/80/562710180.db2.gz DMEGNLHGQOTMBB-AEJPBBMLSA-N 0 0 586.645 6.177 1 30 KKEFRN C[C@@H](OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078938 562710493 /nfs/dbraw/zinc/71/04/93/562710493.db2.gz NGYJMTHZTWZBBY-KSJPMKFTSA-N 0 0 543.620 6.467 1 30 KKEFRN O=C(CCc1ccccc1)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078946 562710535 /nfs/dbraw/zinc/71/05/35/562710535.db2.gz FYJAQQRWORNBHT-ZIXXGRHBSA-N 0 0 513.594 6.494 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1 ZINC000066080540 562710751 /nfs/dbraw/zinc/71/07/51/562710751.db2.gz UWGFVFJXJVGVSC-SHSOPIRRSA-N 0 0 619.703 6.586 1 30 KKEFRN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097372 562710794 /nfs/dbraw/zinc/71/07/94/562710794.db2.gz VBIWNEWXJJXTHW-GOQAJJCZSA-N 0 0 596.684 6.095 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1 ZINC000066113276 562712174 /nfs/dbraw/zinc/71/21/74/562712174.db2.gz XXMPJCWBUFAROG-LVEJSCQISA-N 0 0 598.660 5.374 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1 ZINC000066113286 562712214 /nfs/dbraw/zinc/71/22/14/562712214.db2.gz JBASSPJAUARRMB-AECXEXDASA-N 0 0 597.672 5.979 1 30 KKEFRN C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C ZINC000066123241 562712471 /nfs/dbraw/zinc/71/24/71/562712471.db2.gz CPALITNZHZADQZ-TWLDFKIOSA-N 0 0 580.741 5.238 3 30 KKEFRN COc1cc(C#Cc2c3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3n(C)c2-c2cncn2C)cc(OC)c1 ZINC000066156417 562713774 /nfs/dbraw/zinc/71/37/74/562713774.db2.gz XKCBJPHVQIYFJZ-UHFFFAOYSA-N 0 0 537.616 5.689 3 30 KKEFRN C=C(C)[C@H](COc1c2occc2cc2ccc(=O)oc21)OC(C)(C)[C@@H](O)COc1c2occc2cc2ccc(=O)oc21 ZINC000066166817 562714143 /nfs/dbraw/zinc/71/41/43/562714143.db2.gz AVODUFXCUYKMAY-GOTSBHOMSA-N 0 0 572.566 5.950 3 30 KKEFRN CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)c1cccc(C#N)c1)[C@@H](OC(=O)c1cccc(C#N)c1)C(C)(C)O3 ZINC000066252509 562714746 /nfs/dbraw/zinc/71/47/46/562714746.db2.gz GVYVZZYLDGPFGP-FQLXRVMXSA-N 0 0 548.551 5.393 1 30 KKEFRN O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO ZINC000066262639 562715516 /nfs/dbraw/zinc/71/55/16/562715516.db2.gz HRIQVCCRXNQUAH-KPKJPENVSA-N 0 0 540.982 6.931 1 30 KKEFRN CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1Cl ZINC000068208195 562716035 /nfs/dbraw/zinc/71/60/35/562716035.db2.gz GXLAKHKBZJXGHF-UHFFFAOYSA-N 0 0 556.047 7.016 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000071281519 562716722 /nfs/dbraw/zinc/71/67/22/562716722.db2.gz NHHDHCAGNYEQQA-FGTYGHLOSA-N 0 0 532.721 9.254 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000071294280 562716886 /nfs/dbraw/zinc/71/68/86/562716886.db2.gz LJKHQOYSXPCBMD-IADYIPOJSA-N 0 0 555.553 9.452 1 30 KKEFRN CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000071295004 562717081 /nfs/dbraw/zinc/71/70/81/562717081.db2.gz AQVQOPVAKAIOAJ-PUUCLSOBSA-N 0 0 545.676 8.930 1 30 KKEFRN CCCCCCCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1 ZINC000071295369 562717186 /nfs/dbraw/zinc/71/71/86/562717186.db2.gz UKUWMCDJZBBMPC-VQCLQPKNSA-N 0 0 577.678 5.460 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1Br ZINC000071315881 562717761 /nfs/dbraw/zinc/71/77/61/562717761.db2.gz QNHXHNUJDISJDG-UHFFFAOYSA-N 0 0 548.481 5.875 1 30 KKEFRN C[C@@H]1C(=NNC(N)=S)[C@@H](C)[C@@H](c2ccc(Br)cc2)O[C@H]1c1ccc(Br)cc1 ZINC000071316349 562717887 /nfs/dbraw/zinc/71/78/87/562717887.db2.gz RNGRMUUCWDRLEY-NEYQJUBMSA-N 0 0 511.283 5.486 1 30 KKEFRN CCCCOC(=O)[C@@]1(C)C(O)=C(C=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000071318915 562718607 /nfs/dbraw/zinc/71/86/07/562718607.db2.gz RYBKHULVCUVLCA-NTWFUHJVSA-N 0 0 538.813 8.608 1 30 KKEFRN C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000071319399 562718770 /nfs/dbraw/zinc/71/87/70/562718770.db2.gz IZSBTQUUESEKPV-MHQUORGDSA-N 0 0 522.594 5.135 1 30 in-vitro KKEFRN Cc1ccc(OC(C)C)c(-c2ccc(N3C[C@@H](CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)OC3=O)nc2)c1 ZINC000071341511 562719961 /nfs/dbraw/zinc/71/99/61/562719961.db2.gz VIVUSGQIOHHEHH-MUUNZHRXSA-N 0 0 629.717 7.403 1 30 KKEFRN C=C(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1 ZINC000071341685 562720007 /nfs/dbraw/zinc/72/00/07/562720007.db2.gz PCIIXMIUYFKJJX-QHCPKHFHSA-N 0 0 521.577 5.673 1 30 KKEFRN COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2ccccc32)cc1O ZINC000072106615 562721090 /nfs/dbraw/zinc/72/10/90/562721090.db2.gz UNUKGNIOSNSLNB-XSEIIIHRSA-N 0 0 574.611 5.152 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000072107900 562721367 /nfs/dbraw/zinc/72/13/67/562721367.db2.gz TZPCSNJNGSVPEP-NRFANRHFSA-N 0 0 631.663 5.546 1 30 KKEFRN COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000072108510 562721453 /nfs/dbraw/zinc/72/14/53/562721453.db2.gz ZLMDMGVNLQHTAU-QMTYFTJSSA-N 0 0 619.524 9.624 1 30 KKEFRN COc1ccc(/C=C/C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000072110187 562721709 /nfs/dbraw/zinc/72/17/09/562721709.db2.gz GLOGDNCJYRWQKG-QHKWOANTSA-N 0 0 574.626 5.695 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@](C)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000072110079 562721726 /nfs/dbraw/zinc/72/17/26/562721726.db2.gz YPGVIISCGVRFAR-OLRZCDJHSA-N 0 0 651.541 9.937 1 30 KKEFRN CC(=O)C1=C(C)N(c2ccccc2C)C(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000072116307 562723066 /nfs/dbraw/zinc/72/30/66/562723066.db2.gz DBSONLBUTZDTGT-UHFFFAOYSA-N 0 0 501.630 7.178 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc43)nc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F ZINC000072116935 562723318 /nfs/dbraw/zinc/72/33/18/562723318.db2.gz VMXXTKKQADBDCX-XIFFEERXSA-N 0 0 693.133 8.411 1 30 KKEFRN C[C@H]1C[C@H](C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)C1 ZINC000072118218 562723435 /nfs/dbraw/zinc/72/34/35/562723435.db2.gz IXOKSCWXWGNSQB-IRXDYDNUSA-N 0 0 519.531 6.328 1 30 KKEFRN COc1ccc(CN2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4ccnc5ccccc54)n3)CC2)c(OC)c1OC ZINC000072118875 562723700 /nfs/dbraw/zinc/72/37/00/562723700.db2.gz PACCULHFMIQHHD-UHFFFAOYSA-N 0 0 672.668 6.194 1 30 KKEFRN N#Cc1cccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c1 ZINC000072120348 562723997 /nfs/dbraw/zinc/72/39/97/562723997.db2.gz RVXPXQMRVDSRJN-UHFFFAOYSA-N 0 0 601.632 7.699 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000072121229 562724187 /nfs/dbraw/zinc/72/41/87/562724187.db2.gz XWLSKCIPGLJLDY-UNLMAVKKSA-N 0 0 653.761 5.874 1 30 KKEFRN O=C(Nc1ccc([C@@H]2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121227 562724195 /nfs/dbraw/zinc/72/41/95/562724195.db2.gz RIHAMLUTADYJPG-LZSLGAFISA-N 0 0 645.741 7.072 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCc6ccc(F)cc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000072122881 562724620 /nfs/dbraw/zinc/72/46/20/562724620.db2.gz JSXSWUJKHPVJAZ-XALYGZPNSA-N 0 0 591.852 7.826 1 30 KKEFRN C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000072127625 562725727 /nfs/dbraw/zinc/72/57/27/562725727.db2.gz MLBVZRDRDGIHKH-ILJQZKEFSA-N 0 0 659.824 5.266 3 30 KKEFRN C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12 ZINC000072127667 562725758 /nfs/dbraw/zinc/72/57/58/562725758.db2.gz KZQNZIZSVKOIMQ-FIYDMCFWSA-N 0 0 653.795 5.615 3 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072128660 562726193 /nfs/dbraw/zinc/72/61/93/562726193.db2.gz IZVDUKUHLOCJOO-CICQSKRKSA-N 0 0 623.919 8.131 1 30 KKEFRN C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12 ZINC000072128784 562726335 /nfs/dbraw/zinc/72/63/35/562726335.db2.gz MLBVZRDRDGIHKH-ATNBEAFSSA-N 0 0 659.824 5.266 3 30 KKEFRN COc1ccc([C@](C#N)(CCC[N@H+](C)CCc2cc(I)c([O-])c(I)c2)C(C)C)cc1OC ZINC000072129321 562726423 /nfs/dbraw/zinc/72/64/23/562726423.db2.gz XCZSSXHURZNHDW-VWLOTQADSA-N 0 0 662.350 5.991 1 30 KKEFRN CC(C)Oc1ccc(F)cc1-c1ccc(N2C[C@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1 ZINC000072132796 562726884 /nfs/dbraw/zinc/72/68/84/562726884.db2.gz SSTIZZITTNMWGI-MHZLTWQESA-N 0 0 633.680 7.233 1 30 KKEFRN CC(C)Oc1ccc(F)cc1-c1ccc(N2C[C@@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1 ZINC000072132856 562726962 /nfs/dbraw/zinc/72/69/62/562726962.db2.gz SSTIZZITTNMWGI-HHHXNRCGSA-N 0 0 633.680 7.233 1 30 KKEFRN C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000072134139 562727192 /nfs/dbraw/zinc/72/71/92/562727192.db2.gz PVEHXQZUOGFZJL-ZGJMHZNISA-N 0 0 667.822 6.306 3 30 KKEFRN COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc4c3[C@@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000072135730 562727548 /nfs/dbraw/zinc/72/75/48/562727548.db2.gz IDNUSEYPSRLLLR-GGWLKILTSA-N 0 0 729.899 7.589 3 30 KKEFRN C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1 ZINC000072141095 562729315 /nfs/dbraw/zinc/72/93/15/562729315.db2.gz BRZBNIJEQRSZEH-VMOSJODRSA-N 0 0 614.758 5.133 3 30 KKEFRN COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@@]32C)cc1 ZINC000072141502 562729438 /nfs/dbraw/zinc/72/94/38/562729438.db2.gz MRLLFZQXHLILBP-QGDQQKSDSA-N 0 0 620.742 7.133 3 30 KKEFRN Cc1ccccc1-c1cc([C@H](OCc2nc(-c3ccc(Cl)cc3)cs2)c2cncn2C)ccc1C#N ZINC000072175329 562731328 /nfs/dbraw/zinc/73/13/28/562731328.db2.gz AKTABEVBBOJUOZ-LJAQVGFWSA-N 0 0 511.050 7.350 1 30 KKEFRN Cc1c(=O)n(-c2ccccc2)n(C)c1-n1c2ncnc(N=NCc3ccccc3)c2c(-c2ccccc2)c1-c1ccccc1 ZINC000072175899 562731446 /nfs/dbraw/zinc/73/14/46/562731446.db2.gz ZRSWQXYZHGVNPA-JRZNSJKLSA-N 0 0 575.676 6.998 1 30 KKEFRN Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(F)cc1Oc1ccc2cc(C#N)ccc2c1Cl ZINC000072176797 562731665 /nfs/dbraw/zinc/73/16/65/562731665.db2.gz UKIYGLPNSHZNSX-UHFFFAOYSA-N 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512.562 5.027 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1 ZINC000084632454 562745526 /nfs/dbraw/zinc/74/55/26/562745526.db2.gz DIWMQADDZAHWMS-UHFFFAOYSA-N 0 0 636.705 7.795 1 30 KKEFRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1 ZINC000084633079 562745685 /nfs/dbraw/zinc/74/56/85/562745685.db2.gz FMAZXBBAPVPECM-UHFFFAOYSA-N 0 0 550.272 5.845 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O ZINC000084633609 562745758 /nfs/dbraw/zinc/74/57/58/562745758.db2.gz LHXPRHLTWHEVTB-RXATWSHQSA-N 0 0 521.522 5.058 1 30 KKEFRN Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(C#N)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000084652171 562746458 /nfs/dbraw/zinc/74/64/58/562746458.db2.gz NPONGQMCELRJLW-UHFFFAOYSA-N 0 0 684.027 8.633 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1 ZINC000084671448 562748586 /nfs/dbraw/zinc/74/85/86/562748586.db2.gz KHVBJWFVUVEBMF-CZIZESTLSA-N 0 0 540.663 8.036 1 30 KKEFRN O[C@@H]1[C@@H]2C[C@@H]2[C@@H](n2cnc3c2nc(C#Cc2ccccc2Cl)nc3NCC(c2ccccc2)c2ccccc2)[C@@H]1O ZINC000084687375 562748877 /nfs/dbraw/zinc/74/88/77/562748877.db2.gz ANSDMAXSXDGSEJ-MZYFYRIISA-N 0 0 562.073 5.036 1 30 KKEFRN Clc1cccc(Cn2cc(CN=Nc3nc4ccsc4c(N4CCOCC4)n3)c3ccccc32)c1 ZINC000084687627 562748933 /nfs/dbraw/zinc/74/89/33/562748933.db2.gz JVDTYHMYONBVAU-RWPZCVJISA-N 0 0 503.031 5.630 1 30 KKEFRN CC(C)CN(c1ccc([C@@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084687787 562748995 /nfs/dbraw/zinc/74/89/95/562748995.db2.gz UPBQKZKPZNVPRI-SANMLTNESA-N 0 0 512.553 5.211 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccc(Br)cc32)[C@H](c2ccc(Cl)cc2Cl)c2c(ccc3ccccc32)O1 ZINC000084688225 562749129 /nfs/dbraw/zinc/74/91/29/562749129.db2.gz NVMFGYVLUWSSRS-RUZDIDTESA-N 0 0 564.266 7.968 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccc(Br)cc32)[C@@H](c2ccc(Cl)cc2)c2c(ccc3ccccc32)O1 ZINC000084688222 562749130 /nfs/dbraw/zinc/74/91/30/562749130.db2.gz AUPBAZSMKQBLTP-DEOSSOPVSA-N 0 0 529.821 7.315 1 30 KKEFRN CCOc1ccc(C#C[C@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084689289 562749313 /nfs/dbraw/zinc/74/93/13/562749313.db2.gz GUGYXTSGMDPJSE-MHZLTWQESA-N 0 0 531.596 5.738 1 30 KKEFRN C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000084689610 562749389 /nfs/dbraw/zinc/74/93/89/562749389.db2.gz RPXLWBSMDMQNLN-HKWOZDMRSA-N 0 0 618.811 7.560 1 30 KKEFRN CC(C)CN(c1ccc([C@](O)(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084690738 562749734 /nfs/dbraw/zinc/74/97/34/562749734.db2.gz FAEPYFWSINNSSR-RUZDIDTESA-N 0 0 555.540 6.358 1 30 KKEFRN COc1ccc(C=C(Oc2ccc(C=NNc3ccnc4cc(Cl)ccc43)cc2)C(=O)c2ccc(Cl)cc2)c(OC)c1OC ZINC000084709148 562750267 /nfs/dbraw/zinc/75/02/67/562750267.db2.gz ULJPESVIHYWAEH-OJXCAAOISA-N 0 0 628.512 8.316 1 30 KKEFRN N#Cc1c(Nc2ccc(O)cc2)nc(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(O)cc1 ZINC000084709458 562750302 /nfs/dbraw/zinc/75/03/02/562750302.db2.gz VKDVBSKVSAQCTK-UHFFFAOYSA-N 0 0 712.575 6.628 1 30 KKEFRN CC(C)CN(c1ccc([C@@](O)(C#Cc2ccc(S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084709668 562750369 /nfs/dbraw/zinc/75/03/69/562750369.db2.gz WFJUHKZIXXAQEK-YTTGMZPUSA-N 0 0 652.716 6.044 1 30 KKEFRN CCCCCCC#Cc1ccc(-n2c(-c3ccccc3)cc(C(=O)OCC)c2C(=O)c2ccccc2)cc1 ZINC000084710076 562750471 /nfs/dbraw/zinc/75/04/71/562750471.db2.gz LMOBOVUOZWXXJE-UHFFFAOYSA-N 0 0 503.642 7.874 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccc2ncsc2c1 ZINC000084713391 562750911 /nfs/dbraw/zinc/75/09/11/562750911.db2.gz YHTBNEFOURPFAT-WEVVVXLNSA-N 0 0 534.590 5.244 1 30 KKEFRN N#Cc1c(Nc2ccccc2)nc(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(O)cc1 ZINC000084713466 562750912 /nfs/dbraw/zinc/75/09/12/562750912.db2.gz CRTWIWYTGRXBRV-UHFFFAOYSA-N 0 0 696.576 6.923 1 30 KKEFRN C=CCn1c2cc(Cl)ccc2cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC=C)c1=O ZINC000084713592 562750932 /nfs/dbraw/zinc/75/09/32/562750932.db2.gz GPYVQHQSCFURJS-NDEPHWFRSA-N 0 0 500.042 6.643 1 30 KKEFRN Fc1ccc(-c2csc(N=NC(Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000084729944 562751530 /nfs/dbraw/zinc/75/15/30/562751530.db2.gz ILBDFOBIVLGFBT-KYHGBAKBSA-N 0 0 514.430 6.095 1 30 KKEFRN FC(F)(F)c1cc(C(Cn2cncn2)N=Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1 ZINC000084729951 562751611 /nfs/dbraw/zinc/75/16/11/562751611.db2.gz SIKCTZHXDNGVLN-KYHGBAKBSA-N 0 0 575.336 6.718 1 30 KKEFRN CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)c(C)s2)c1 ZINC000084730705 562751648 /nfs/dbraw/zinc/75/16/48/562751648.db2.gz PHLXPJLRQJSYPW-SAPNQHFASA-N 0 0 502.658 5.735 1 30 KKEFRN Clc1ccc(Cn2cc(CN=Nc3nc4ccsc4c(N4CCOCC4)n3)c3ccccc32)c(Cl)c1 ZINC000084739638 562752011 /nfs/dbraw/zinc/75/20/11/562752011.db2.gz BCCAEBZYXDRSSF-IPPBACCNSA-N 0 0 537.476 6.284 1 30 KKEFRN CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccc4ccccc43)cs2)cc1 ZINC000084742254 562752244 /nfs/dbraw/zinc/75/22/44/562752244.db2.gz LDGUATDYSCMYRI-KNTRCKAVSA-N 0 0 508.665 6.571 1 30 KKEFRN O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1)NO ZINC000084759334 562752867 /nfs/dbraw/zinc/75/28/67/562752867.db2.gz XNOIFDCPFCQXAN-UHFFFAOYSA-N 0 0 543.979 5.410 1 30 KKEFRN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@@H](NC(=O)[C@@H](O)C(F)(F)F)CC(C)(C)O2 ZINC000089821321 562753671 /nfs/dbraw/zinc/75/36/71/562753671.db2.gz CHLLVQZFMABVHW-RBBKRZOGSA-N 0 0 539.381 7.513 1 30 KKEFRN NC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 ZINC000095536712 562754064 /nfs/dbraw/zinc/75/40/64/562754064.db2.gz VGRLEPWQGNZFQH-NUBCJMQKSA-N 0 0 773.820 5.491 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1nncc1COc1nc(-c2ccccc2)nc2ccccc21 ZINC000095536822 562754190 /nfs/dbraw/zinc/75/41/90/562754190.db2.gz ODOJBXMDSSOKTK-UHFFFAOYSA-N 0 0 749.425 8.867 1 30 KKEFRN COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095541324 562756018 /nfs/dbraw/zinc/75/60/18/562756018.db2.gz YTDTWJFCCHKDOW-WJOKGBTCSA-N 0 0 761.967 7.050 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@]3(C)[C@H](C[C@@H](OC(=O)c4ccc(O)c(OC)c4)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 ZINC000095541353 562756037 /nfs/dbraw/zinc/75/60/37/562756037.db2.gz BRUCUXTUEIVGBU-RWUMXVMBSA-N 0 0 728.967 9.116 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCC(=O)CCCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000095544574 562757700 /nfs/dbraw/zinc/75/77/00/562757700.db2.gz IOOKPCWMGAZGLU-TTZVLMHKSA-N 0 0 794.024 6.327 1 30 KKEFRN 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)CC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544591 562757709 /nfs/dbraw/zinc/75/77/09/562757709.db2.gz AUTMMQQRXOKOHO-JARSFTMFSA-N 0 0 789.004 7.395 1 30 KKEFRN CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2N1C ZINC000095548263 562759209 /nfs/dbraw/zinc/75/92/09/562759209.db2.gz WMVMCHNZXLTRSZ-QXYWINFFSA-N 0 0 777.622 8.141 1 30 KKEFRN CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)OC ZINC000095548647 562759371 /nfs/dbraw/zinc/75/93/71/562759371.db2.gz WULXFHPMIRUZPZ-IGMOWHQGSA-N 0 0 760.973 6.007 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2ccc(OCCCCCC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c(OC)c2)cc1 ZINC000095548787 562759504 /nfs/dbraw/zinc/75/95/04/562759504.db2.gz WWSGJQSDPULGDA-MFGGKMQESA-N 0 0 793.866 7.086 1 30 KKEFRN C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@@H](C)N1Cc1ccccc1C(F)(F)F ZINC000095549121 562759737 /nfs/dbraw/zinc/75/97/37/562759737.db2.gz OSVKWGISTRDGRF-QIBDARBMSA-N 0 0 798.954 7.931 1 30 KKEFRN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1 ZINC000095553836 562761121 /nfs/dbraw/zinc/76/11/21/562761121.db2.gz YTOWKFZPTZEKKF-AREMUKBSSA-N 0 0 609.708 5.088 1 30 KKEFRN O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000095554454 562761323 /nfs/dbraw/zinc/76/13/23/562761323.db2.gz LKFICSFQSQYFJF-UHFFFAOYSA-N 0 0 546.904 5.257 1 30 KKEFRN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1 ZINC000095556247 562761726 /nfs/dbraw/zinc/76/17/26/562761726.db2.gz UNJUKEICOWKRIH-MGBGTMOVSA-N 0 0 742.858 6.671 1 30 KKEFRN C[C@H](C(=O)[O-])c1ccc([C@@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095558701 562762509 /nfs/dbraw/zinc/76/25/09/562762509.db2.gz DAXUHCFVRMWEHX-MRDQGFSESA-N 0 0 553.518 8.063 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccc(O)cc2)ccc1O ZINC000095561985 562763568 /nfs/dbraw/zinc/76/35/68/562763568.db2.gz VIQMWOHHYFZTDL-WOMJCMNKSA-N 0 0 604.684 7.094 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc1OC)[nH+]c(NC)cc3O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095563338 562763953 /nfs/dbraw/zinc/76/39/53/562763953.db2.gz BFISNJFWJKNEHA-AZBSGOJNSA-N 0 0 808.999 5.181 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2ccccc2)ccc1O ZINC000095563639 562764031 /nfs/dbraw/zinc/76/40/31/562764031.db2.gz GEEOASFOZSXRJB-KHDWAXDRSA-N 0 0 588.685 7.388 1 30 KKEFRN COc1cc(OC)cc(C2=Cc3ccccc3[C@@H](CC(C)=O)N2c2ccc(C#CC3(O)CCCCC3)cc2)c1 ZINC000095565746 562764666 /nfs/dbraw/zinc/76/46/66/562764666.db2.gz BCDUPVXXLWCODP-MGBGTMOVSA-N 0 0 521.657 6.789 3 30 KKEFRN COc1ccc(NC(=O)[C@@H](c2ccc(C#N)cc2)n2c3ccccc3nc(-c3cc4ccccc4[nH]3)c2=O)cc1 ZINC000095568191 562766369 /nfs/dbraw/zinc/76/63/69/562766369.db2.gz HENTYAGZHWZOEQ-SSEXGKCCSA-N 0 0 525.568 5.653 3 30 KKEFRN C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000095568526 562766656 /nfs/dbraw/zinc/76/66/56/562766656.db2.gz GSAFGDNTJRMXSC-GVBYMILNSA-N 0 0 789.993 5.960 3 30 KKEFRN O=C(N[C@H]1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095573572 562769724 /nfs/dbraw/zinc/76/97/24/562769724.db2.gz XJUOPIKMFWLXFK-REWPJTCUSA-N 0 0 561.885 6.304 1 30 KKEFRN Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2 ZINC000095576881 562770764 /nfs/dbraw/zinc/77/07/64/562770764.db2.gz PCFYUZVQRMZFEB-UHFFFAOYSA-N 0 0 500.546 5.971 1 30 KKEFRN CC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)NCCOCCOCCNC(=O)CO/N=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000095577228 562770896 /nfs/dbraw/zinc/77/08/96/562770896.db2.gz HHQQUNXJSQJGEQ-NPLHQOCXSA-N 0 0 732.963 5.440 1 30 KKEFRN CCOc1ccc(N=C2C(=O)N(CCCn3ccnc3)[C@@H](c3ccc(Br)cc3)C2C(=O)c2ccccc2)cc1 ZINC000095579865 562771698 /nfs/dbraw/zinc/77/16/98/562771698.db2.gz MWROHNWNIMEKPP-LJAQVGFWSA-N 0 0 585.502 6.267 1 30 KKEFRN N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(I)cc1-c1cccc(C[NH+]2CCC2)c1 ZINC000095580831 562771979 /nfs/dbraw/zinc/77/19/79/562771979.db2.gz KOJJTAQTXUALOC-UHFFFAOYSA-N 0 0 629.505 5.480 1 30 KKEFRN CC(C)(C)OC(=O)N1CCN(c2ccc(C#CCCCC[C@@H]3Cc4cc(O)ccc4[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@H]34)cc2)CC1 ZINC000095583027 562772774 /nfs/dbraw/zinc/77/27/74/562772774.db2.gz ASVAJAKZUJMJRU-IKFDYBCKSA-N 0 0 612.855 7.505 1 30 KKEFRN Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000095584651 562773296 /nfs/dbraw/zinc/77/32/96/562773296.db2.gz RQFGSMJAYHTSOT-UHFFFAOYSA-N 0 0 504.638 5.733 1 30 KKEFRN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2cc(C(=O)/C=C/c3ccccn3)c(O)cc2O1 ZINC000095585899 562773763 /nfs/dbraw/zinc/77/37/63/562773763.db2.gz ICNSOCZBSLZGMY-QEZIHLTASA-N 0 0 519.770 9.206 1 30 KKEFRN C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)C(=O)C=C[C@@]4(C)CO[C@H]([C@@H]43)[C@@H](O)[C@@]2(C)C2=CC[C@@H](c3ccoc3)[C@@]21C ZINC000095588320 562774630 /nfs/dbraw/zinc/77/46/30/562774630.db2.gz WFXNVXGYMFFBCW-CUYLWLSHSA-N 0 0 506.639 5.145 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)[C@H]2OC(=O)[C@@]1(C)O ZINC000095588892 562774800 /nfs/dbraw/zinc/77/48/00/562774800.db2.gz ARWTVHVQANENHV-OEPDNIQBSA-N 0 0 720.853 5.279 1 30 in-vitro KKEFRN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 ZINC000095589224 562774877 /nfs/dbraw/zinc/77/48/77/562774877.db2.gz ZGNYWDUENAFLJX-SYYPJRJYSA-N 0 0 643.787 7.593 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 ZINC000095590320 562775194 /nfs/dbraw/zinc/77/51/94/562775194.db2.gz WMMQYAIKLBJPFA-UHFFFAOYSA-N 0 0 596.465 7.090 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCCCCC#CCCCCCCCCCCC[C@H](O)C#CC#CCO ZINC000095592150 562775852 /nfs/dbraw/zinc/77/58/52/562775852.db2.gz YTRIODLENJFESA-HEMCKFMRSA-N 0 0 522.814 7.482 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2ccc(OCCCCCOc3ccc(/C=C/C(=O)c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC ZINC000095594598 562776519 /nfs/dbraw/zinc/77/65/19/562776519.db2.gz YKAIKJRUMBFXOV-ZIOPAAQOSA-N 0 0 636.741 8.141 1 30 KKEFRN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I ZINC000095595930 562776824 /nfs/dbraw/zinc/77/68/24/562776824.db2.gz UXYKFRJFVHXYJI-UHFFFAOYSA-N 0 0 545.793 5.510 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCCCn1ccnc1C ZINC000095596775 562777062 /nfs/dbraw/zinc/77/70/62/562777062.db2.gz WCLBSNKMISCCEK-QBRCKEFASA-N 0 0 624.782 7.262 1 30 KKEFRN CCOC(=O)c1cc2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc(C(C)(C)C)c2oc1=O ZINC000095596720 562777099 /nfs/dbraw/zinc/77/70/99/562777099.db2.gz QNPVRNGVCVENGN-QHCPKHFHSA-N 0 0 521.610 5.044 1 30 KKEFRN Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(-c3ccccc3)c2c1 ZINC000095597554 562777259 /nfs/dbraw/zinc/77/72/59/562777259.db2.gz ZCVSFAMUZKLEDA-UHFFFAOYSA-N 0 0 608.668 6.352 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O ZINC000095597579 562777296 /nfs/dbraw/zinc/77/72/96/562777296.db2.gz VOPUILLVARXVAT-LUXASXKVSA-N 0 0 614.776 7.565 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccccc1)=C[C@@H]3c1c2ccccc2[nH]c1-c1ccccc1 ZINC000095603877 562780770 /nfs/dbraw/zinc/78/07/70/562780770.db2.gz JORJOAYOBOAELX-HXUWFJFHSA-N 0 0 523.552 5.938 1 30 KKEFRN COC(=O)CCCCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000095606983 562782580 /nfs/dbraw/zinc/78/25/80/562782580.db2.gz SRUKHZJJQCUVKU-ANFMRNGASA-N 0 0 774.995 9.671 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000095607886 562783231 /nfs/dbraw/zinc/78/32/31/562783231.db2.gz SBRVLQPYUQUNHC-PDKZMQAHSA-N 0 0 773.002 9.876 1 30 KKEFRN COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N\NC(=N)N/N=C\c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12 ZINC000095608151 562783402 /nfs/dbraw/zinc/78/34/02/562783402.db2.gz RFDSTFAKPLBCAT-JLYCLWKFSA-N 0 0 788.612 6.079 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CP(=O)(OCC)OCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095609860 562784037 /nfs/dbraw/zinc/78/40/37/562784037.db2.gz LAOARKRBJRGTEY-QNBHSCSWSA-N 0 0 757.949 9.932 1 30 KKEFRN N#CN=C1N(Cc2ccc(OCc3ccccc3)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(OCc2ccccc2)cc1 ZINC000095611906 562785141 /nfs/dbraw/zinc/78/51/41/562785141.db2.gz VHBHLMJCLFXUOE-XEOVLGQKSA-N 0 0 742.920 7.944 1 30 KKEFRN C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccc(-c6ccccc6)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000095612634 562785680 /nfs/dbraw/zinc/78/56/80/562785680.db2.gz OWOSGPPKOVHAAQ-DIPNUNPCSA-N 0 0 738.595 5.618 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000095613130 562786094 /nfs/dbraw/zinc/78/60/94/562786094.db2.gz LWDVTPDLOWXPSM-SYWUXAQXSA-N 0 0 811.970 6.236 1 30 KKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000095614983 562786980 /nfs/dbraw/zinc/78/69/80/562786980.db2.gz SACGGTIRNSKYBF-QVWDHFDZSA-N 0 0 517.576 7.922 1 30 KKEFRN CC1(C)OC2=C(C(=O)C3=C(C2=O)[C@H]2c4cc(Br)cc(Br)c4OC[C@H]2C(C)(C)O3)[C@H]2c3cc(Br)cc(Br)c3CO[C@H]21 ZINC000095614999 562787006 /nfs/dbraw/zinc/78/70/06/562787006.db2.gz IJWMZDYBFAUURF-CWHPDUKHSA-N 0 0 800.132 7.789 1 30 KKEFRN O=C(/C(=C/c1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1)c1ccc(I)cc1 ZINC000095615584 562787391 /nfs/dbraw/zinc/78/73/91/562787391.db2.gz OIAFBSUERSGNKE-BKUYFWCQSA-N 0 0 740.138 6.339 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095616118 562787781 /nfs/dbraw/zinc/78/77/81/562787781.db2.gz BCYPDISTSZAMOQ-KBBUFFPQSA-N 0 0 755.996 9.452 1 30 KKEFRN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO ZINC000095868133 562789877 /nfs/dbraw/zinc/78/98/77/562789877.db2.gz YRTSLLAKGCVTPD-HAGNPHBSSA-N 0 0 627.807 6.040 1 30 KKEFRN CCO/N=C(\C)c1ccc2c(c1)n(Cc1ccccc1)c(C(C)C)c2C(=O)NCc1ccc(F)c(F)c1 ZINC000096172240 562791305 /nfs/dbraw/zinc/79/13/05/562791305.db2.gz GXDBVZGLGDPSNX-QXUDOOCXSA-N 0 0 503.593 6.782 1 30 KKEFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1 ZINC000096258623 562792930 /nfs/dbraw/zinc/79/29/30/562792930.db2.gz IONKULCWHLTXDF-XPZAPRPFSA-N 0 0 732.786 6.215 1 30 KKEFRN O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1cc(Cl)ccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 ZINC000096269749 562793015 /nfs/dbraw/zinc/79/30/15/562793015.db2.gz NVCJOKMKSQXMIZ-PASBQLHESA-N 0 0 701.865 8.164 1 30 KKEFRN O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1cc(Cl)ccc12)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000096269755 562793025 /nfs/dbraw/zinc/79/30/25/562793025.db2.gz ZUPYZAOBFKGYOS-KQARPPIHSA-N 0 0 564.085 5.550 1 30 KKEFRN O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1cc(Cl)ccc12)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 ZINC000096269752 562793030 /nfs/dbraw/zinc/79/30/30/562793030.db2.gz IEZUYXINOLBVPZ-WFUNVFJHSA-N 0 0 632.975 6.857 1 30 KKEFRN O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1cc(Cl)ccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 ZINC000096269746 562793044 /nfs/dbraw/zinc/79/30/44/562793044.db2.gz LYOMGBOTTCNJOL-CALHOEHWSA-N 0 0 600.065 5.828 1 30 KKEFRN O=C(c1ccco1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096285078 562795428 /nfs/dbraw/zinc/79/54/28/562795428.db2.gz VLUOMZIZEPXQGU-UHFFFAOYSA-N 0 0 572.458 6.550 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CC/C=C(\C)CO)C=C6)C2=O ZINC000096888360 562796655 /nfs/dbraw/zinc/79/66/55/562796655.db2.gz GJFGYTWPUIBTJN-UOCUBHIGSA-N 0 0 672.815 6.603 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(OC)c6c(c(C[C@@H]7OC7(C)C)c5O[C@]431)O[C@](C)(CC[C@H]1OC1(C)C)C=C6)C2=O ZINC000096900321 562796770 /nfs/dbraw/zinc/79/67/70/562796770.db2.gz LPYYTLGGSMEQMH-QMUOWXNTSA-N 0 0 688.814 6.053 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCC[NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096900443 562796887 /nfs/dbraw/zinc/79/68/87/562796887.db2.gz LXNNMPFNYZNALH-IWKJULESSA-N 0 0 570.859 6.707 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc7ccccc7n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096901640 562797109 /nfs/dbraw/zinc/79/71/09/562797109.db2.gz KNEMQWJBRARIMP-XQVDVJGVSA-N 0 0 581.885 10.438 1 30 KKEFRN COc1cc(/C=C/C(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO)ccc1O ZINC000096902565 562797482 /nfs/dbraw/zinc/79/74/82/562797482.db2.gz ZVGREMLOMIBGBX-DECOTZTJSA-N 0 0 590.842 8.072 1 30 KKEFRN CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCOC(=O)c2ccnn2C)O1 ZINC000096906601 562798780 /nfs/dbraw/zinc/79/87/80/562798780.db2.gz KVUGIJKYNFSUJW-SEVDZJIVSA-N 0 0 564.852 7.668 1 30 KKEFRN CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000096906730 562798846 /nfs/dbraw/zinc/79/88/46/562798846.db2.gz CGIAVWQACWXTJM-FFYHKUAESA-N 0 0 717.690 6.641 1 30 KKEFRN COc1ccc(/C=C/c2onc(C)c2N2CC3=C(C(=O)c4ccccc4C3=O)[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000096907399 562799108 /nfs/dbraw/zinc/79/91/08/562799108.db2.gz WZODUSGFFAMVLL-JJPKUHKXSA-N 0 0 529.552 5.205 1 30 KKEFRN COc1ccc(/C=C/c2onc(C)c2N2CC3=C(C(=O)c4ccccc4C3=O)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000096907398 562799109 /nfs/dbraw/zinc/79/91/09/562799109.db2.gz WZODUSGFFAMVLL-SYHMHQOJSA-N 0 0 529.552 5.205 1 30 KKEFRN Cc1noc(/C=C/c2ccccc2)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccc(C)cc12 ZINC000096907413 562799111 /nfs/dbraw/zinc/79/91/11/562799111.db2.gz PDLBOKLOXXIOFD-XIPLCYGWSA-N 0 0 513.553 5.505 1 30 KKEFRN COc1ccc2c(c1)[C@@]1(C(=O)N2)C2=C(CN1c1c(C)noc1/C=C/c1ccccc1)C(=O)c1ccccc1C2=O ZINC000096907411 562799128 /nfs/dbraw/zinc/79/91/28/562799128.db2.gz ANLYYENCRKLUOS-GSXVWIKYSA-N 0 0 529.552 5.205 1 30 KKEFRN COc1cc(/C=C/C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096907931 562799302 /nfs/dbraw/zinc/79/93/02/562799302.db2.gz MFDYSRKOLWXHTG-GONBZBRSSA-N 0 0 643.652 6.824 1 30 KKEFRN 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)NCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000096909296 562799565 /nfs/dbraw/zinc/79/95/65/562799565.db2.gz CRTUOWVHFUZSPX-HMPDDEAPSA-N 0 0 601.872 8.215 1 30 KKEFRN CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@@H](C(C)C)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O ZINC000096910845 562800067 /nfs/dbraw/zinc/80/00/67/562800067.db2.gz YHHGNIYHQAAXRC-QZZPBPMGSA-N 0 0 570.814 9.178 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 ZINC000096910920 562800136 /nfs/dbraw/zinc/80/01/36/562800136.db2.gz VMJCHDSHNPFCBJ-UHFFFAOYSA-N 0 0 641.765 6.616 1 30 KKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000096914596 562800807 /nfs/dbraw/zinc/80/08/07/562800807.db2.gz FXYJALGDYRHCBJ-UHFFFAOYSA-O 0 0 519.127 8.531 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C ZINC000096914655 562800829 /nfs/dbraw/zinc/80/08/29/562800829.db2.gz PRXYABXGJNKXKE-ROLLCEJFSA-N 0 0 532.674 5.269 1 30 KKEFRN CCCCN(CCCC)c1cccc2c1cccc2S(=O)(=O)n1c2ccccc2c(/C=N/N2CCN(C)CC2)c1-c1ccccc1 ZINC000096921211 562801347 /nfs/dbraw/zinc/80/13/47/562801347.db2.gz WZXQAXXQMNFCOD-YWIBTEMISA-N 0 0 635.878 7.686 1 30 KKEFRN CN(C)c1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(N(C)C)cc4)C(=O)/C(=C/c4ccc(N(C)C)cc4)C3)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000096922163 562801744 /nfs/dbraw/zinc/80/17/44/562801744.db2.gz IDJZLBFOQGCELX-NISPWTRESA-N 0 0 776.982 6.407 1 30 KKEFRN CO[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000096922404 562801812 /nfs/dbraw/zinc/80/18/12/562801812.db2.gz PPZXDUFPMKSAJC-KJNPHQBGSA-N 0 0 500.720 5.542 1 30 KKEFRN COc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922444 562801818 /nfs/dbraw/zinc/80/18/18/562801818.db2.gz YLBOUPSYDMFMRL-KVSWJAHQSA-N 0 0 535.377 5.102 1 30 KKEFRN CN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)N(C)C)cc2)cc1)c1ccccc1 ZINC000096926986 562802470 /nfs/dbraw/zinc/80/24/70/562802470.db2.gz SAWODNJDQZCNTR-YKKXUYLKSA-N 0 0 724.906 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C=CCn1c2ccc(Cl)cc2cc([C@@H]2c3c(=O)oc4ccccc4c3OC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000103183994 562815304 /nfs/dbraw/zinc/81/53/04/562815304.db2.gz ZKBHKQMZKMHHFV-DEOSSOPVSA-N 0 0 513.977 6.115 1 30 KKEFRN Brc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(Br)cc3)n2)cc1 ZINC000103189872 562815668 /nfs/dbraw/zinc/81/56/68/562815668.db2.gz JWDAIJWTKWJNOI-WSZOXSBHSA-N 0 0 539.227 6.426 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c(OC)c1Br ZINC000103204775 562816359 /nfs/dbraw/zinc/81/63/59/562816359.db2.gz RIGHAQJNSSBJOI-ZHACJKMWSA-N 0 0 564.354 6.642 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103212149 562816759 /nfs/dbraw/zinc/81/67/59/562816759.db2.gz KITGQDACUOFYQX-SANMLTNESA-N 0 0 519.620 7.151 1 30 KKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103212141 562816767 /nfs/dbraw/zinc/81/67/67/562816767.db2.gz BEWVGHWKKKIDRB-SANMLTNESA-N 0 0 535.619 6.851 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000103212156 562816777 /nfs/dbraw/zinc/81/67/77/562816777.db2.gz HGPOJJYLSRCONW-VWLOTQADSA-N 0 0 550.590 6.750 1 30 KKEFRN C[C@@H]1C[C@@H](C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)C1 ZINC000103214653 562816981 /nfs/dbraw/zinc/81/69/81/562816981.db2.gz HZBTYIAZQDNTLZ-HZPDHXFCSA-N 0 0 520.519 5.723 1 30 KKEFRN C[C@@H]1C[C@H](C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)C1 ZINC000103214645 562816993 /nfs/dbraw/zinc/81/69/93/562816993.db2.gz HZBTYIAZQDNTLZ-IYBDPMFKSA-N 0 0 520.519 5.723 1 30 KKEFRN C[C@H]1C[C@H](C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)C1 ZINC000103214648 562816997 /nfs/dbraw/zinc/81/69/97/562816997.db2.gz HZBTYIAZQDNTLZ-HOTGVXAUSA-N 0 0 520.519 5.723 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1 ZINC000103216333 562817146 /nfs/dbraw/zinc/81/71/46/562817146.db2.gz YXUOPOFKPBOORM-UHFFFAOYSA-N 0 0 622.802 8.487 1 30 KKEFRN C[S@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@H](OCCF)C(Cl)(Cl)Cl ZINC000103217625 562817217 /nfs/dbraw/zinc/81/72/17/562817217.db2.gz YXLSWDKUFBIRPK-ORCIVFGKSA-N 0 0 576.614 5.901 1 30 KKEFRN C[S@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@@H](OCCF)C(Cl)(Cl)Cl ZINC000103217632 562817220 /nfs/dbraw/zinc/81/72/20/562817220.db2.gz YXLSWDKUFBIRPK-BAJJSZBSSA-N 0 0 576.614 5.901 1 30 KKEFRN C=CCc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc32)c(OC)c1 ZINC000103220443 562817438 /nfs/dbraw/zinc/81/74/38/562817438.db2.gz BYMQVRPNPVAVEL-UHFFFAOYSA-N 0 0 503.982 6.185 1 30 KKEFRN COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000103228688 562818044 /nfs/dbraw/zinc/81/80/44/562818044.db2.gz MZJLETJONIHOIL-KEIPNQJHSA-N 0 0 578.666 5.241 1 30 KKEFRN Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCOCCOCCNc3ccnc4cc(Cl)ccc43)cc2)o1 ZINC000103237620 562819017 /nfs/dbraw/zinc/81/90/17/562819017.db2.gz SBLAHBYMBVEFDT-BJMVGYQFSA-N 0 0 548.039 5.561 1 30 KKEFRN Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc(Nc2ccc(C#N)cc2)n1 ZINC000103252380 562820432 /nfs/dbraw/zinc/82/04/32/562820432.db2.gz JNJQRCCRXKKZCA-UHFFFAOYSA-N 0 0 608.728 5.097 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C(=O)C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@]23C)C1(C)C ZINC000103257622 562820940 /nfs/dbraw/zinc/82/09/40/562820940.db2.gz RSDLQUXYEQVGPH-CUCKERDRSA-N 0 0 618.855 8.528 1 30 KKEFRN N#Cc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1 ZINC000103260853 562821262 /nfs/dbraw/zinc/82/12/62/562821262.db2.gz NDDDEPJKVOFKNS-QHCPKHFHSA-N 0 0 549.357 6.029 1 30 KKEFRN Fc1cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)nc2c(F)c1 ZINC000103261149 562821327 /nfs/dbraw/zinc/82/13/27/562821327.db2.gz GQXQRBDIIIITDT-HHHXNRCGSA-N 0 0 594.918 7.864 1 30 KKEFRN Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F ZINC000103261156 562821341 /nfs/dbraw/zinc/82/13/41/562821341.db2.gz VXVXUOCSXHINSV-XMMPIXPASA-N 0 0 607.954 8.493 1 30 KKEFRN C(=N/c1ccc(Oc2ccc(/N=C/c3cc4ccccc4c4ccccc34)cc2)cc1)\c1cc2ccccc2c2ccccc12 ZINC000103263300 562821704 /nfs/dbraw/zinc/82/17/04/562821704.db2.gz LBDNTNPTKMXKNN-GCQSSKKOSA-N 0 0 576.699 11.593 1 30 KKEFRN C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4CC4)cc3n2-c2ccccn2)nc1)C(F)(F)F ZINC000103268863 562822710 /nfs/dbraw/zinc/82/27/10/562822710.db2.gz UDVOEPAGIUIZAQ-AWEZNQCLSA-N 0 0 529.519 5.205 1 30 KKEFRN CCCCCCCCC[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccc(OC)cc1 ZINC000103270708 562822947 /nfs/dbraw/zinc/82/29/47/562822947.db2.gz KAOBUUUHPOWSFJ-WNCULLNHSA-N 0 0 525.690 5.252 1 30 KKEFRN CCCCCCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccc(OC)cc1 ZINC000103270706 562822960 /nfs/dbraw/zinc/82/29/60/562822960.db2.gz KAOBUUUHPOWSFJ-HOFKKMOUSA-N 0 0 525.690 5.252 1 30 KKEFRN CCCCCCCCOC(=O)N(C)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC ZINC000103271781 562823020 /nfs/dbraw/zinc/82/30/20/562823020.db2.gz UQHXICJFFVWIRA-UHFFFAOYSA-N 0 0 518.676 7.308 1 30 KKEFRN Cc1c2c(nn1-c1ccc(/C=C/C(=O)c3ccc(Br)cc3)cc1)-c1ccccc1S(=O)(=O)N2C ZINC000103272862 562823088 /nfs/dbraw/zinc/82/30/88/562823088.db2.gz UZTURZOSCQZJOQ-CXUHLZMHSA-N 0 0 534.435 5.645 1 30 KKEFRN CCCCCCCCCCCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000103274999 562823153 /nfs/dbraw/zinc/82/31/53/562823153.db2.gz MUGXXISSAKECAV-ROMHNNFLSA-N 0 0 585.785 8.543 1 30 KKEFRN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n2C)cc1 ZINC000103295798 562824525 /nfs/dbraw/zinc/82/45/25/562824525.db2.gz RAEAJKDYOKIRNH-VWLOTQADSA-N 0 0 530.415 5.990 1 30 KKEFRN C=CCN1Cc2c(NC(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@@H]1c1ccc(OC)cc1 ZINC000103297860 562824642 /nfs/dbraw/zinc/82/46/42/562824642.db2.gz XHBLLDKBLZYTKW-SANMLTNESA-N 0 0 584.454 7.666 1 30 KKEFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)Nc1cccc(C#N)c1)CC2 ZINC000103300678 562824972 /nfs/dbraw/zinc/82/49/72/562824972.db2.gz VQPZFCYUGKHBST-FQEVSTJZSA-N 0 0 552.052 5.247 1 30 KKEFRN CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2C1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(N)=O)C4=O)C3=O ZINC000103303180 562825015 /nfs/dbraw/zinc/82/50/15/562825015.db2.gz WNQJCSUJMQRMEE-KWXZSCLYSA-N 0 0 625.806 7.051 1 30 KKEFRN CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(C(F)(F)F)cc2)C1=O ZINC000114058348 562827447 /nfs/dbraw/zinc/82/74/47/562827447.db2.gz JAPREEGNPQOVJF-HSZRJFAPSA-N 0 0 614.505 6.596 1 30 KKEFRN O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F ZINC000115421558 562828884 /nfs/dbraw/zinc/82/88/84/562828884.db2.gz RAWCQYTUDGQHNY-RTWAWAEBSA-N 0 0 506.849 5.892 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F ZINC000116683505 562829496 /nfs/dbraw/zinc/82/94/96/562829496.db2.gz DPVVEVXZYYKSOL-JTHBVZDNSA-N 0 0 597.449 7.906 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000117393331 562829790 /nfs/dbraw/zinc/82/97/90/562829790.db2.gz QOOXCQFWUYVSGU-JWQCQUIFSA-N 0 0 613.574 6.106 1 30 KKEFRN CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1 ZINC000118362968 562830231 /nfs/dbraw/zinc/83/02/31/562830231.db2.gz FUZRYYGVCHLUJX-UHFFFAOYSA-N 0 0 532.534 5.055 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\N=C4/SCC(=O)N4C4CCCCC4)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921300 562830928 /nfs/dbraw/zinc/83/09/28/562830928.db2.gz PGVVVUZYUIYSGT-HPXABCKXSA-N 0 0 581.955 9.728 1 30 KKEFRN C#CCO/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921414 562830954 /nfs/dbraw/zinc/83/09/54/562830954.db2.gz HXYQLOJDXOPXPA-ANXPWMFBSA-N 0 0 581.750 5.752 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(OCCCn3ccnc3)c1)C2=O ZINC000118921526 562831014 /nfs/dbraw/zinc/83/10/14/562831014.db2.gz OJNHHIHBTHPWFG-CSQSKVLJSA-N 0 0 500.683 6.238 1 30 KKEFRN C=c1c(=C([O-])CC(=NOCCCc2ccccc2)C(=O)Nc2cc(Cl)ccc2Cl)[n+](=O)c2cc(C)c(C)cc2n1O ZINC000136796525 562831238 /nfs/dbraw/zinc/83/12/38/562831238.db2.gz HSLLZTUCNLROAW-NQUVTRGKSA-O 0 0 596.491 6.242 1 30 KKEFRN N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1 ZINC000141656287 562833625 /nfs/dbraw/zinc/83/36/25/562833625.db2.gz UCTQRRUEQFDAMT-MUUNZHRXSA-N 0 0 562.699 6.194 1 30 KKEFRN COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1 ZINC000147510011 562839451 /nfs/dbraw/zinc/83/94/51/562839451.db2.gz YJEIYMYBIKBHEC-FQEVSTJZSA-N 0 0 568.453 5.380 1 30 KKEFRN Cc1cc(Cl)cnc1N[C@H](c1ccc2cccnc2c1O)c1c(F)c(F)c(OCC(F)(F)F)c(F)c1F ZINC000149365276 562842640 /nfs/dbraw/zinc/84/26/40/562842640.db2.gz DJRVQLYQYXYHOA-HXUWFJFHSA-N 0 0 545.842 6.996 1 30 KKEFRN N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCCNC(=O)c1ccc(C(=O)[O-])c([C@@H]2c3ccc(O)cc3OC3=CC(=O)C=C[C@H]32)c1 ZINC000150543809 562844315 /nfs/dbraw/zinc/84/43/15/562844315.db2.gz ICDBVIXDELRYJO-BYHBGFKFSA-N 0 0 746.865 5.235 1 30 KKEFRN CC(=O)O[C@@H](C=O)[C@]1(C)CC[C@H](C(C)C)[C@@H]1c1cc(C(=O)Cc2cc(O)c(=O)c(C)c3c2[C@@H](O)[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H]32)cc(O)c(=O)c1C ZINC000150545871 562844413 /nfs/dbraw/zinc/84/44/13/562844413.db2.gz FLYKZSCSEAHSJD-WUQBFVGZSA-N 0 0 718.884 6.341 1 30 KKEFRN Cc1ccc(Nc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4ccc(C)cc4Br)n3)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 ZINC000150558978 562844823 /nfs/dbraw/zinc/84/48/23/562844823.db2.gz LBQOHQSKRCLDKJ-UHFFFAOYSA-N 0 0 832.569 8.830 1 30 KKEFRN Cc1cc(Br)cc(C)c1Nc1nc(NCCCCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(Br)cc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000150559111 562844828 /nfs/dbraw/zinc/84/48/28/562844828.db2.gz LMLCNATYHUNKDI-UHFFFAOYSA-N 0 0 888.677 10.227 1 30 KKEFRN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1ccc(NC(=O)CNC(=S)N=C2C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)cc1 ZINC000150562692 562844936 /nfs/dbraw/zinc/84/49/36/562844936.db2.gz JHAYHSVFRYEWCU-OUCJSPFXSA-N 0 0 852.797 8.097 1 30 KKEFRN Cc1cc(Br)c(Nc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(Br)cc(C)cc4Br)n3)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 ZINC000150565438 562844975 /nfs/dbraw/zinc/84/49/75/562844975.db2.gz BPHIDTJWFZXDFM-UHFFFAOYSA-N 0 0 990.361 10.355 1 30 KKEFRN C=C(CC)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl ZINC000150575696 562845295 /nfs/dbraw/zinc/84/52/95/562845295.db2.gz FGDHVUMZJFNQIL-UHFFFAOYSA-N 0 0 863.579 5.320 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C(F)(F)F ZINC000150587553 562845932 /nfs/dbraw/zinc/84/59/32/562845932.db2.gz VEPQKZLCTQGCCB-UHFFFAOYSA-N 0 0 637.548 6.587 1 30 KKEFRN O=c1c2cc(Br)ccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1ccc(/N=C/c2ccccc2O)cc1 ZINC000150588606 562846004 /nfs/dbraw/zinc/84/60/04/562846004.db2.gz YEYFYSHCQVRACB-CHSHITCJSA-N 0 0 670.394 9.246 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CC(=O)OC)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000163941888 562849494 /nfs/dbraw/zinc/84/94/94/562849494.db2.gz CBQZOESWWHQNTJ-PGRDOPGGSA-N 0 0 668.517 6.254 1 30 KKEFRN CCCCCO/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169297753 562852576 /nfs/dbraw/zinc/85/25/76/562852576.db2.gz DXBDSPLWAKPLSY-QNZXVIBCSA-N 0 0 613.836 7.309 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OC6CCCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297750 562852580 /nfs/dbraw/zinc/85/25/80/562852580.db2.gz QHMCPZRAXJKNDT-SIKKMAEJSA-N 0 0 625.847 7.452 1 30 KKEFRN N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)ccc1F ZINC000169301279 562852924 /nfs/dbraw/zinc/85/29/24/562852924.db2.gz MWIIDEOQBAQTQT-DSPMFFIESA-N 0 0 533.647 6.109 1 30 KKEFRN CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O ZINC000169302259 562853022 /nfs/dbraw/zinc/85/30/22/562853022.db2.gz ICWIQFOOSKBSPB-RYFXHTSQSA-N 0 0 538.681 5.283 1 30 KKEFRN CC(=O)[C@@]1(OC(=O)Nc2ccc(Br)cc2)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169302573 562853100 /nfs/dbraw/zinc/85/31/00/562853100.db2.gz DYMJOPMUJOPCEJ-BDPSOKNUSA-N 0 0 526.471 6.633 1 30 KKEFRN CC(C)Cc1ccc([C@H](C)C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1 ZINC000169306993 562853722 /nfs/dbraw/zinc/85/37/22/562853722.db2.gz HRJWWFKNSOYHCW-NTIMGOLOSA-N 0 0 539.676 5.795 1 30 KKEFRN COC1=C(OC)C(=O)C(CCCCCCCCCCn2cc(C[C@H](O)COCCOC[C@@H](O)Cc3ccc(-c4ccccc4)cc3)nn2)=C(C)C1=O ZINC000169308011 562853987 /nfs/dbraw/zinc/85/39/87/562853987.db2.gz SOEDDVJYEWMOJG-ZPGRZCPFSA-N 0 0 717.904 5.969 1 30 KKEFRN Clc1ccc(NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309940 562854521 /nfs/dbraw/zinc/85/45/21/562854521.db2.gz GMKDRTVEMGRQES-UHFFFAOYSA-N 0 0 611.360 9.442 1 30 KKEFRN Clc1cccc(NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309936 562854529 /nfs/dbraw/zinc/85/45/29/562854529.db2.gz ISCYITCYBWZWRK-UHFFFAOYSA-N 0 0 611.360 9.442 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309961 562854563 /nfs/dbraw/zinc/85/45/63/562854563.db2.gz WUNXYSXELBNFID-BSYVCWPDSA-N 0 0 640.571 8.712 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310117 562854708 /nfs/dbraw/zinc/85/47/08/562854708.db2.gz MFWNOEOPCOPTBK-GDLZYMKVSA-N 0 0 592.700 5.355 1 30 KKEFRN O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(-c3ccccc3)cc2)cc1)NO ZINC000169311350 562855143 /nfs/dbraw/zinc/85/51/43/562855143.db2.gz PNPGZQFDUMJRFT-CEMUZMSYSA-N 0 0 531.612 5.774 1 30 KKEFRN COc1ccc2cc([C@H](C)C(=O)N[C@H](COc3ccc(/C=C/C(=O)NO)cc3)Cc3c[nH]c4ccccc34)ccc2c1 ZINC000169311357 562855161 /nfs/dbraw/zinc/85/51/61/562855161.db2.gz GQIMSCGNGAUGKJ-XWSUDEMFSA-N 0 0 563.654 5.758 1 30 KKEFRN CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312883 562855520 /nfs/dbraw/zinc/85/55/20/562855520.db2.gz DBDHOULMSSSSHN-PAKXDEMRSA-N 0 0 618.844 6.199 1 30 KKEFRN N#Cc1cc(NC(=O)C(=O)OC23CC4CC(CC(C4)C2)C3)c(Cl)c(NC(=O)C(=O)OC23CC4CC(CC(C4)C2)C3)c1 ZINC000169319928 562856331 /nfs/dbraw/zinc/85/63/31/562856331.db2.gz KSJDDIIIFURZAQ-UHFFFAOYSA-N 0 0 580.081 5.113 1 30 KKEFRN COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccc(C(C)(C)C)cc3)cc2C)cc(OC)c1OC ZINC000169321509 562856662 /nfs/dbraw/zinc/85/66/62/562856662.db2.gz MJCJCNYRNPPUBB-HEHNFIMWSA-N 0 0 584.716 7.588 1 30 KKEFRN O=C1/C(=C/c2c(Cl)cccc2Cl)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1c(Cl)cccc1Cl ZINC000169322736 562856840 /nfs/dbraw/zinc/85/68/40/562856840.db2.gz LFUKWTUVHALAKA-UNZYHPAISA-N 0 0 553.294 7.041 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(C=CC=C(C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1C3=O ZINC000169324369 562857312 /nfs/dbraw/zinc/85/73/12/562857312.db2.gz CBPBTFNJTCKICY-KFUFHDMVSA-N 0 0 689.937 8.561 1 30 KKEFRN N#CCCSC1=N[C@H](c2cc3cc(Cl)ccc3nc2Cl)C=C(c2cccc(Br)c2)N1 ZINC000169325566 562857609 /nfs/dbraw/zinc/85/76/09/562857609.db2.gz SROBMDCEORNGMR-FQEVSTJZSA-N 0 0 518.267 6.992 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H]2[C@H]1Oc1nc(=N)ccn12 ZINC000169328603 562858378 /nfs/dbraw/zinc/85/83/78/562858378.db2.gz FGDNDWSTCSMAKA-VFKOLLTISA-N 0 0 547.781 6.747 1 30 KKEFRN CCCCCCCCN1C(=O)C(OCc2ccccc2)=C(OCc2ccccc2)[C@]1(O)CCn1cc(-c2ccccn2)nn1 ZINC000169328872 562858418 /nfs/dbraw/zinc/85/84/18/562858418.db2.gz NOIBQZMUAXQCDJ-PGUFJCEWSA-N 0 0 595.744 6.267 1 30 KKEFRN CCCCCCC[N+]([O-])(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000169339390 562860390 /nfs/dbraw/zinc/86/03/90/562860390.db2.gz OXJHXJUOYVLKOK-SSEXGKCCSA-N 0 0 528.575 9.044 1 30 KKEFRN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342490 562861004 /nfs/dbraw/zinc/86/10/04/562861004.db2.gz PYSZHWWEKGUFSS-SUUDBTLLSA-N 0 0 534.052 5.471 1 30 KKEFRN COc1cc(/C=C2\CC[C@H](C)/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000169346371 562861752 /nfs/dbraw/zinc/86/17/52/562861752.db2.gz JOZGOFPPXPTZCC-GNUHNWGXSA-N 0 0 560.690 8.328 1 30 KKEFRN COc1cc(/C=C2\CC[C@@H](C)/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000169346374 562861767 /nfs/dbraw/zinc/86/17/67/562861767.db2.gz LPKSLKYAIDXSKD-RYVGMDILSA-N 0 0 620.742 8.345 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)c1ccc2c(c1)ccc1ccccc1c2=O ZINC000169347071 562861895 /nfs/dbraw/zinc/86/18/95/562861895.db2.gz JCWWWCRZZLTDQX-HKBQPEDESA-N 0 0 558.847 11.042 1 30 KKEFRN CC[C@]1(c2ccccc2)CC(=O)C([C@H]2C[C@@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169348068 562862134 /nfs/dbraw/zinc/86/21/34/562862134.db2.gz SWKKJUWOBCVYMI-YTSZRUNRSA-N 0 0 598.661 9.163 1 30 KKEFRN COc1cc(C#Cc2cc3c(OS(=O)(=O)c4ccc(C)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c(C)c2OC)cc(OC)c1OC ZINC000169349091 562862451 /nfs/dbraw/zinc/86/24/51/562862451.db2.gz AZODRNAECIMLGD-UHFFFAOYSA-N 0 0 753.826 6.968 1 30 KKEFRN CC[C@H](C)[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000169349369 562862490 /nfs/dbraw/zinc/86/24/90/562862490.db2.gz GLXYRBGVNZFLRG-JRLFNNBASA-N 0 0 597.881 7.425 1 30 KKEFRN N#Cc1ccccc1N1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 ZINC000169352522 562863134 /nfs/dbraw/zinc/86/31/34/562863134.db2.gz OVAHOTPTGMFMEV-UHFFFAOYSA-N 0 0 511.589 5.677 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353319 562863463 /nfs/dbraw/zinc/86/34/63/562863463.db2.gz XXKXQWPYQJVHOF-SGLKGKARSA-N 0 0 632.248 6.442 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353315 562863474 /nfs/dbraw/zinc/86/34/74/562863474.db2.gz KKWSXWAMYICQBP-SGLKGKARSA-N 0 0 632.248 6.442 1 30 KKEFRN C/C(=N\n1c(/N=C/c2cccc(C)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000169353782 562863574 /nfs/dbraw/zinc/86/35/74/562863574.db2.gz KFZFRZLCTIRGPV-NPEHXISMSA-N 0 0 540.543 5.374 1 30 KKEFRN C[C@]1(c2ccccc2)CC(=O)C([C@H]2C[C@@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169359360 562864059 /nfs/dbraw/zinc/86/40/59/562864059.db2.gz BOKGXPIFERMENI-UBJFJLHQSA-N 0 0 565.507 8.604 1 30 KKEFRN CCCC[C@H](CC)COC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000169363116 562864306 /nfs/dbraw/zinc/86/43/06/562864306.db2.gz CRNVZYOYJVNJSA-QFMFQJCFSA-N 0 0 694.643 8.814 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H](O)[C@@H]2C4=CC(C)(C)OC2(C)C)C2=C([C@H]31)[C@@]1(C)[C@H](C2)CC[C@H]2[C@](C)(CC/C=C(\C)C(=O)NC)[C@@H](O)CC[C@@]21C ZINC000169366349 562864486 /nfs/dbraw/zinc/86/44/86/562864486.db2.gz DRIFOMQTURXPKD-ZJWKWADKSA-N 0 0 693.969 8.636 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3OC(C)=O ZINC000169370445 562864769 /nfs/dbraw/zinc/86/47/69/562864769.db2.gz BXBVLCILHFPNHL-IRZURHGDSA-N 0 0 733.990 8.983 1 30 KKEFRN COCCOCCOCCNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c(O)c21 ZINC000169651725 562864961 /nfs/dbraw/zinc/86/49/61/562864961.db2.gz UDLRHUAKNQCCME-PUHRYQSPSA-N 0 0 808.966 5.617 1 30 KKEFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCCC/N=C/O[C@H]2CCCCO2)s1 ZINC000169685395 562865047 /nfs/dbraw/zinc/86/50/47/562865047.db2.gz IMTUOFVITGCQSJ-FFTHSLBYSA-N 0 0 597.700 6.126 1 30 KKEFRN CC(C)(C)CO/C=N/CCCOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1 ZINC000169685396 562865083 /nfs/dbraw/zinc/86/50/83/562865083.db2.gz FTHOLFZXSNPYBN-ISLUTVAWSA-N 0 0 583.717 6.646 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)F)c1Cl ZINC000169701076 562867970 /nfs/dbraw/zinc/86/79/70/562867970.db2.gz UPXZGTSYONDSLH-UHFFFAOYSA-N 0 0 699.499 7.449 1 30 KKEFRN COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705514 562869433 /nfs/dbraw/zinc/86/94/33/562869433.db2.gz GWDRXXNKBIDONN-VWLOTQADSA-N 0 0 500.961 6.554 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705559 562869443 /nfs/dbraw/zinc/86/94/43/562869443.db2.gz NNDLFSFQMZALLB-MHZLTWQESA-N 0 0 560.485 7.274 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705618 562869519 /nfs/dbraw/zinc/86/95/19/562869519.db2.gz ZKMWZPFDSPCJMI-VWLOTQADSA-N 0 0 550.421 6.796 1 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562872077 /nfs/dbraw/zinc/87/20/77/562872077.db2.gz TVISPYCTOPGGTB-BEOAHJAOSA-N 0 0 548.683 6.472 1 30 KKEFRN COc1cccc(-c2cc(N[C@@H](C)c3cccc(S(=O)(=O)N(CC#N)C(=O)OC(C)(C)C)c3)nc(C)n2)c1 ZINC000205343660 562875141 /nfs/dbraw/zinc/87/51/41/562875141.db2.gz MCWORKDRJZDHEW-SFHVURJKSA-N 0 0 537.642 5.083 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)[C@H](C)c4ccc(CC(C)C)cc4)c(OCCOC)cc32)c1 ZINC000205433252 562875340 /nfs/dbraw/zinc/87/53/40/562875340.db2.gz AALSIMHTWOFTTB-XMMPIXPASA-N 0 0 567.686 6.304 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc32)c1 ZINC000205433338 562875357 /nfs/dbraw/zinc/87/53/57/562875357.db2.gz JBAKNRRHHNECIM-QHCPKHFHSA-N 0 0 591.664 6.267 1 30 KKEFRN COc1cc(-c2nc(SCc3cn(Cc4ccccc4Cl)nn3)nc(Nc3ccc(C)cc3)c2C#N)cc(OC)c1OC ZINC000212156429 562877152 /nfs/dbraw/zinc/87/71/52/562877152.db2.gz FRCIWTGQGZNQAG-UHFFFAOYSA-N 0 0 614.131 6.679 1 30 KKEFRN CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000213422668 562877227 /nfs/dbraw/zinc/87/72/27/562877227.db2.gz YWZDVYPIFZUSBG-HJIQQCSTSA-N 0 0 605.779 6.625 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000213423094 562877232 /nfs/dbraw/zinc/87/72/32/562877232.db2.gz ZFQPFNFJKNLTIW-VFXRXZKFSA-N 0 0 547.671 5.345 1 30 KKEFRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)C[C@@H]12 ZINC000220111242 562878330 /nfs/dbraw/zinc/87/83/30/562878330.db2.gz ZHMQQYPYNLWKTR-SPFWDDOMSA-N 0 0 504.423 5.635 1 30 KKEFRN CC(C)c1ccc(Nc2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(-c3ccc(Br)cc3)c2C#N)cc1 ZINC000222143601 562879735 /nfs/dbraw/zinc/87/97/35/562879735.db2.gz DATWZCRPNPUFQC-UHFFFAOYSA-N 0 0 683.596 6.272 1 30 KKEFRN Cc1ccc(Nc2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000222149557 562879750 /nfs/dbraw/zinc/87/97/50/562879750.db2.gz QQVPDGDAFKNRLC-UHFFFAOYSA-N 0 0 611.091 5.348 1 30 KKEFRN 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562886215 /nfs/dbraw/zinc/88/62/15/562886215.db2.gz IADMNKNLHKANPO-RQZFFVEVSA-N 0 0 636.745 7.387 1 30 KKEFRN CC[C@]1(OC(=O)[C@@H](CC(C)C)NC(Cc2ccccc2)=NS(=O)(=O)c2ccc(C)cc2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000299833902 562886289 /nfs/dbraw/zinc/88/62/89/562886289.db2.gz OFPSJGOOGDOCKS-HQIVZWIISA-N 0 0 732.859 5.973 1 30 KKEFRN N/C(=N/O)c1ccc(C2=C(S(=O)(=O)c3ccc(F)cc3)CC(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000299835237 562886823 /nfs/dbraw/zinc/88/68/23/562886823.db2.gz LBMBHOIQTSWWCR-UHFFFAOYSA-N 0 0 514.578 5.427 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)[C@@H](C)CC)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000299836296 562887053 /nfs/dbraw/zinc/88/70/53/562887053.db2.gz MVCWMFXWYJCOSR-TXWMNFITSA-N 0 0 560.728 6.049 1 30 KKEFRN COc1c2c(c(C(=O)/C=C/c3ccccc3)c(O)c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)C[C@@]3(CO3)[C@]21C ZINC000299836497 562887206 /nfs/dbraw/zinc/88/72/06/562887206.db2.gz NKRUCYUFZVGAEF-UYKRXUSGSA-N 0 0 546.623 6.116 1 30 KKEFRN Cc1ncc([N+](=O)[O-])n1CCOc1ccc(CN=Nc2nc(-c3ccccc3Br)cs2)cc1 ZINC000299838307 562887750 /nfs/dbraw/zinc/88/77/50/562887750.db2.gz QBKNEXQROSPNSW-BRJLIKDPSA-N 0 0 527.404 5.511 1 30 KKEFRN C[C@@]1(c2ccc(-c3ccccc3C#N)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1 ZINC000299838281 562887781 /nfs/dbraw/zinc/88/77/81/562887781.db2.gz UJROSGGUBLVXJZ-HKBQPEDESA-N 0 0 553.615 5.937 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299840041 562888415 /nfs/dbraw/zinc/88/84/15/562888415.db2.gz VALZBAJIFGBQFR-KGBGALGJSA-N 0 0 527.790 6.451 1 30 KKEFRN C=C(C)[C@H]1CC=C(COC(=O)[C@@H]2[C@H](c3ccc(O)cc3)[C@@H](C(=O)OCC3=CC[C@@H](C(=C)C)CC3)[C@H]2c2ccc(O)cc2)CC1 ZINC000299845234 562889430 /nfs/dbraw/zinc/88/94/30/562889430.db2.gz FDARBDCQWBMXKK-CXIZLBPNSA-N 0 0 596.764 7.903 1 30 KKEFRN 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C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)Cc5ccccc5)[C@@H]4[C@H]1OC(=O)Cc1ccccc1)C(=O)[C@@H]3C)C2(C)C ZINC000299852749 562890972 /nfs/dbraw/zinc/89/09/72/562890972.db2.gz WZCLNLLXUVGLBQ-DFNZRSSHSA-N 0 0 570.726 5.916 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299852892 562890997 /nfs/dbraw/zinc/89/09/97/562890997.db2.gz YXRKEKZVKCUECN-CZKGRQBLSA-N 0 0 592.821 6.227 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCCCCCCNc3ccnc4cc(Cl)ccc43)cc2)cc1 ZINC000299856676 562891990 /nfs/dbraw/zinc/89/19/90/562891990.db2.gz DDOHGXDNDNDVHC-CAOOACKPSA-N 0 0 572.105 6.960 1 30 KKEFRN C#CCOCC(=C)[C@@H]1CC[C@]2(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 ZINC000299858469 562892452 /nfs/dbraw/zinc/89/24/52/562892452.db2.gz SCNVEPKEYDCALS-XMRNJAKKSA-N 0 0 522.814 8.226 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)[C@@H]6CCC[NH2+]C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299861115 562893150 /nfs/dbraw/zinc/89/31/50/562893150.db2.gz KKJIMRSQNWSBEO-LQLXVKBSSA-N 0 0 566.871 7.213 1 30 KKEFRN COc1cccc(N2C(=O)CS/C2=N\c2csc([C@H]3CC=Cc4ccccc43)c2[C@H]2CC=Cc3ccccc32)c1 ZINC000299861865 562893468 /nfs/dbraw/zinc/89/34/68/562893468.db2.gz MAYMQDXUILLKRF-CBQVOLIASA-N 0 0 560.744 8.622 1 30 KKEFRN O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1[O-] ZINC000299862584 562893599 /nfs/dbraw/zinc/89/35/99/562893599.db2.gz JVFHLKVMCHMMIU-BPWQWNPRSA-N 0 0 635.687 5.514 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CCC[NH2+]C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299863002 562893742 /nfs/dbraw/zinc/89/37/42/562893742.db2.gz OIIJBJQGGYEMPY-LQLXVKBSSA-N 0 0 567.855 7.640 1 30 KKEFRN O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Br)nn12)c1cccs1 ZINC000299863744 562893928 /nfs/dbraw/zinc/89/39/28/562893928.db2.gz PUZKSNVXZRCMCY-VAWYXSNFSA-N 0 0 571.319 7.607 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1 ZINC000299864192 562894018 /nfs/dbraw/zinc/89/40/18/562894018.db2.gz QSWJJXYDETUEEN-NLLYGJECSA-N 0 0 521.742 9.012 1 30 KKEFRN Clc1cccc(CO/N=C2\c3cc(Br)ccc3N=C2c2c[nH]c3ccc(Br)cc32)c1 ZINC000299864936 562894276 /nfs/dbraw/zinc/89/42/76/562894276.db2.gz SFPYFODWHISBOV-BYNJWEBRSA-N 0 0 543.646 7.402 1 30 KKEFRN CCOC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1 ZINC000299865137 562894360 /nfs/dbraw/zinc/89/43/60/562894360.db2.gz NIYZRKBUYQUHIE-OVXWJCGASA-N 0 0 503.587 5.944 1 30 KKEFRN Brc1ccc(-c2nc3sc(-c4ccccc4Br)nn3c2/C=N/C2CC2)cc1 ZINC000299866543 562894694 /nfs/dbraw/zinc/89/46/94/562894694.db2.gz WDRODTIZOGGJBU-FOKLQQMPSA-N 0 0 502.235 6.231 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1 ZINC000299868241 562895045 /nfs/dbraw/zinc/89/50/45/562895045.db2.gz ZKDBERGOXJYNKV-NLLYGJECSA-N 0 0 515.742 7.836 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CN(CC)Cc2cccc(Cl)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000299869063 562895220 /nfs/dbraw/zinc/89/52/20/562895220.db2.gz TXQBULGAZVEWPS-DTXCDWDASA-N 0 0 530.149 6.068 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)Cc3ccc(Cl)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000473081805 562896637 /nfs/dbraw/zinc/89/66/37/562896637.db2.gz DZVDQKYFQOCEKS-BCOHOQHLSA-N 0 0 595.308 9.444 1 30 KKEFRN C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)[C@H]3[C@@H](OC(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C ZINC000473084523 562896879 /nfs/dbraw/zinc/89/68/79/562896879.db2.gz RFBWKECFAPLMGW-JASWSAIKSA-N 0 0 694.665 7.213 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(OC)c2)ccc1OC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000473089074 562897399 /nfs/dbraw/zinc/89/73/99/562897399.db2.gz QSMSLLCPSDKBFA-DBVFGIHHSA-N 0 0 744.925 9.774 1 30 KKEFRN CC(=O)Cn1cc(COC2=C[C@@]3(C)C(=CC2=O)C=C[C@H]2[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]23)nn1 ZINC000473089755 562897411 /nfs/dbraw/zinc/89/74/11/562897411.db2.gz LUGONORRJVZSHB-REBGPQEFSA-N 0 0 561.723 5.199 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000473089616 562897412 /nfs/dbraw/zinc/89/74/12/562897412.db2.gz SGECKCLGAWNGLV-QKMBNCDZSA-N 0 0 670.665 6.755 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)c3ccccc3Nc3cccc(C)c3C)c(OC)c2)ccc1O ZINC000473089711 562897415 /nfs/dbraw/zinc/89/74/15/562897415.db2.gz SQESBYPQTUKYOM-UNZYHPAISA-N 0 0 591.660 7.244 1 30 KKEFRN COc1ccc(-c2csc(/N=C/c3cc(/C=C/C(=O)c4ccc(C)cc4)cc(C(C)(C)C)c3O)n2)cc1OC ZINC000473090565 562897542 /nfs/dbraw/zinc/89/75/42/562897542.db2.gz WDYWCBXTJHPOLI-RYYJRZFTSA-N 0 0 540.685 7.786 1 30 KKEFRN Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1 ZINC000473092263 562897731 /nfs/dbraw/zinc/89/77/31/562897731.db2.gz RYRJMKWBLGRMAT-UHFFFAOYSA-N 0 0 530.554 5.550 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1cc2c(cc1Br)OCO2 ZINC000473099606 562898025 /nfs/dbraw/zinc/89/80/25/562898025.db2.gz GXJVDZSNNGFMBV-KRZMJVFPSA-N 0 0 554.393 5.859 1 30 KKEFRN COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@H]3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(Br)(Br)C[C@@]43C)[C@]1(C)CC2 ZINC000473111522 562898582 /nfs/dbraw/zinc/89/85/82/562898582.db2.gz BKAYYHLALYRYPH-LPBQYKLRSA-N 0 0 640.497 7.661 1 30 KKEFRN CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12 ZINC000473121164 562899373 /nfs/dbraw/zinc/89/93/73/562899373.db2.gz FTVNKVXRXIRGTC-UUWRZZSWSA-N 0 0 635.725 5.681 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5ccc(C(=O)/C=C/c6cccc(F)c6)cc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000473120725 562899403 /nfs/dbraw/zinc/89/94/03/562899403.db2.gz PHQVKHSJMPXSHX-GRXWMKEYSA-N 0 0 719.722 6.171 1 30 KKEFRN CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473127009 562899783 /nfs/dbraw/zinc/89/97/83/562899783.db2.gz ABBIAAXTUNVDCU-UIOOFZCWSA-N 0 0 612.804 8.448 1 30 KKEFRN CC(C)[C@@H](c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473131781 562900195 /nfs/dbraw/zinc/90/01/95/562900195.db2.gz OYSRHFRJMUNYNG-OCBJUFRSSA-N 0 0 708.933 9.626 1 30 KKEFRN C=CC(C)(C)c1[nH]c2c(c1/C=C1\NC(=O)[C@H](C)NC1=O)c(CC=C(C)C)c(CC=C(C)C)cc2CC=C(C)C ZINC000473136929 562901125 /nfs/dbraw/zinc/90/11/25/562901125.db2.gz VFKFPZJHUBATFI-QYSZHFNSSA-N 0 0 527.753 7.133 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1 ZINC000473145136 562901286 /nfs/dbraw/zinc/90/12/86/562901286.db2.gz BFNTUTFNFILCTF-MKICQXMISA-N 0 0 569.017 5.044 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1 ZINC000473149179 562901503 /nfs/dbraw/zinc/90/15/03/562901503.db2.gz IQHOWMRYGKYROW-NUXDXBQRSA-N 0 0 575.046 5.106 1 30 KKEFRN CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473152721 562901895 /nfs/dbraw/zinc/90/18/95/562901895.db2.gz VSPIRBJJCHNPFL-QUKJYEMCSA-N 0 0 608.868 5.673 1 30 KKEFRN C#CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000473153084 562901927 /nfs/dbraw/zinc/90/19/27/562901927.db2.gz YKLSTZWRVBALCY-ZTCCBMIJSA-N 0 0 510.759 6.298 1 30 KKEFRN C=CCN(c1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)cc2)c2ccccc21)S(=O)(=O)c1ccc(OC)cc1 ZINC000473154352 562902112 /nfs/dbraw/zinc/90/21/12/562902112.db2.gz GMWFIGFARNATOW-UHFFFAOYSA-N 0 0 578.712 5.620 1 30 KKEFRN CCCCCCCCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473154774 562902259 /nfs/dbraw/zinc/90/22/59/562902259.db2.gz LQQVMLKOSKRHKV-UEUPOVSVSA-N 0 0 602.820 5.266 1 30 KKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000473156041 562902430 /nfs/dbraw/zinc/90/24/30/562902430.db2.gz SHTVNKXYTNHCRR-QVWDHFDZSA-N 0 0 523.624 8.050 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1 ZINC000473157229 562902520 /nfs/dbraw/zinc/90/25/20/562902520.db2.gz UGHHLBUVFOCLSH-ZVSIBQGLSA-N 0 0 692.364 5.916 1 30 KKEFRN CN1CCN(S(=O)(=O)c2ccc(-c3ccc4ncc(C#N)c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1 ZINC000474603517 562905242 /nfs/dbraw/zinc/90/52/42/562905242.db2.gz CKKUHZQVPYCVKX-UHFFFAOYSA-N 0 0 642.156 6.247 1 30 KKEFRN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CC/C=C(\C)CC/C=C(\C)Cc1cccc2ccccc21 ZINC000474607074 562905391 /nfs/dbraw/zinc/90/53/91/562905391.db2.gz IVYIVNAWUWHGEY-OXXVBBSTSA-N 0 0 502.698 9.567 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(/C=C/c4ccccc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653686879 562906508 /nfs/dbraw/zinc/90/65/08/562906508.db2.gz AEEQZZUEMSQLME-VGJFXXEESA-N 0 0 639.925 8.968 1 30 KKEFRN O=C(C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1 ZINC000653691241 562906737 /nfs/dbraw/zinc/90/67/37/562906737.db2.gz OKKXVIOMDRYNPN-FACPPWRESA-N 0 0 560.543 7.656 1 30 KKEFRN CC[NH+](CC)CC#Cc1ccnc2ccc(-c3cnc(OC)c([N-]S(=O)(=O)c4ccc(F)cc4F)c3)cc12 ZINC000653697105 562907100 /nfs/dbraw/zinc/90/71/00/562907100.db2.gz OBOTVRVJQHCNJH-UHFFFAOYSA-N 0 0 536.604 5.078 1 30 KKEFRN C=CCSc1nnc(COc2ccccc2C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 ZINC000653698654 562907167 /nfs/dbraw/zinc/90/71/67/562907167.db2.gz VUNXKBNXTDGOMA-VWLOTQADSA-N 0 0 580.497 6.692 1 30 KKEFRN C=CCSc1nnc(COc2ccccc2C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)n1NC(C)=O ZINC000653698646 562907168 /nfs/dbraw/zinc/90/71/68/562907168.db2.gz ULDPFLYEQKXKQH-NRFANRHFSA-N 0 0 518.426 5.398 1 30 KKEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(-c2ccc(/C=C3\Oc4cc(O)cc(O)c4C3=O)cc2)cc1 ZINC000653699393 562907267 /nfs/dbraw/zinc/90/72/67/562907267.db2.gz GPLFJKNOAPGUKO-UMOSFCNPSA-N 0 0 506.466 5.408 1 30 KKEFRN Cc1nc2c(c(Br)c(Br)c(Br)c2Br)n1CCC#N ZINC000653699621 562907274 /nfs/dbraw/zinc/90/72/74/562907274.db2.gz RKSIYIFBACVYDR-UHFFFAOYSA-N 0 0 500.814 5.308 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(C#N)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653707431 562907886 /nfs/dbraw/zinc/90/78/86/562907886.db2.gz PZTSGHYPWRFOEO-BJMSDPACSA-N 0 0 638.897 8.201 1 30 KKEFRN C=CCc1ccc(OC(=O)c2ccccc2O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2O)c1 ZINC000653708058 562907952 /nfs/dbraw/zinc/90/79/52/562907952.db2.gz ULEKHSDBQPCKKW-UHFFFAOYSA-N 0 0 506.554 6.660 1 30 KKEFRN C=CCc1ccc(OC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c(-c2cc(CC=C)ccc2OC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1 ZINC000653713143 562908229 /nfs/dbraw/zinc/90/82/29/562908229.db2.gz GUWGOTBHNVLWJW-KYJUHHDHSA-N 0 0 690.836 10.552 1 30 KKEFRN CCOC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653714736 562908432 /nfs/dbraw/zinc/90/84/32/562908432.db2.gz IGMVWRILYKDKTP-UHFFFAOYSA-N 0 0 501.999 5.845 1 30 KKEFRN C=CCc1ccc(OC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)c(-c2cc(CC=C)ccc2OC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 ZINC000653716249 562908515 /nfs/dbraw/zinc/90/85/15/562908515.db2.gz FXLMRQPIADQLLH-HEVIKAOCSA-N 0 0 738.880 10.691 1 30 KKEFRN O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 ZINC000653720638 562908740 /nfs/dbraw/zinc/90/87/40/562908740.db2.gz NRSCHVVRJWUHOM-JQAMDZJQSA-N 0 0 549.947 6.608 1 30 KKEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(OCCCOc2ccc(/C=C3\Oc4cc(O)cc(O)c4C3=O)cc2)cc1 ZINC000653722452 562908811 /nfs/dbraw/zinc/90/88/11/562908811.db2.gz KIFVOMLSWPKPAI-RWRYHAECSA-N 0 0 580.545 5.589 1 30 KKEFRN COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCOCC1)C2(C)C ZINC000653722892 562908867 /nfs/dbraw/zinc/90/88/67/562908867.db2.gz PFSMCDKQRZABAK-KJFHWCLQSA-N 0 0 613.184 5.720 1 30 KKEFRN CC(C)(C#N)c1ccc(Nc2c3cc(-c4cnc5ccccc5c4)ccc3ncc2N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000653735648 562909647 /nfs/dbraw/zinc/90/96/47/562909647.db2.gz DNSMTDDBKVTCLE-UHFFFAOYSA-N 0 0 585.711 5.142 1 30 KKEFRN Cc1ccc(S(=O)(=O)NC(CCNC2=CC(=O)c3ccccc3C2=O)=Nc2ccc(Cl)cc2Cl)cc1 ZINC000653739205 562910008 /nfs/dbraw/zinc/91/00/08/562910008.db2.gz ZMHZSDNRBLCIKJ-UHFFFAOYSA-N 0 0 542.444 5.253 1 30 KKEFRN COc1nn2cc(-c3cc4c(cc(C#N)cc4OCc4cccc(OCc5ccccc5)c4)o3)nc2s1 ZINC000653752900 562910751 /nfs/dbraw/zinc/91/07/51/562910751.db2.gz KNURGPAACDSHAC-UHFFFAOYSA-N 0 0 508.559 6.242 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NO)CC[C@]23C)C1(C)C ZINC000653755991 562911000 /nfs/dbraw/zinc/91/10/00/562911000.db2.gz RZJFLGUYQJCKGZ-OTMOLZNZSA-N 0 0 513.763 7.081 1 30 KKEFRN CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)C=C(O)C(=O)OC(C)C)cc2)nc1-c1ccc(F)cc1 ZINC000653758645 562911172 /nfs/dbraw/zinc/91/11/72/562911172.db2.gz LXFFJLLFQVYGTC-IWIPYMOSSA-N 0 0 552.624 5.890 1 30 KKEFRN COc1ccc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CCOCC4)c(OC)c3)C2=O)cc1OC ZINC000653760100 562911252 /nfs/dbraw/zinc/91/12/52/562911252.db2.gz NWEMZJQSWCRZNW-SIHVKLMXSA-N 0 0 507.627 5.034 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S@@](C)=O)cc5)c5ccc(F)cc54)cc32)c1 ZINC000653790234 562912576 /nfs/dbraw/zinc/91/25/76/562912576.db2.gz ZLRMAKGIDGHCAK-IUACFTFJSA-N 0 0 717.819 7.596 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)NCC)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 ZINC000653790986 562912631 /nfs/dbraw/zinc/91/26/31/562912631.db2.gz YGWUNMXMEOFDRB-HJTUWXLRSA-N 0 0 555.844 8.322 1 30 KKEFRN C=CC(=O)Nc1cccc(Nc2nc(N=NCc3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1 ZINC000653790978 562912634 /nfs/dbraw/zinc/91/26/34/562912634.db2.gz VTDQKPAJGJRQCC-KPGMTVGESA-N 0 0 522.012 6.447 1 30 KKEFRN CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 ZINC000653799647 562913303 /nfs/dbraw/zinc/91/33/03/562913303.db2.gz CTLHKPXBIYJSSE-UHFFFAOYSA-N 0 0 518.702 6.186 1 30 KKEFRN O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(F)cc1F ZINC000653806057 562913695 /nfs/dbraw/zinc/91/36/95/562913695.db2.gz KGBIVKPNDIRBBC-UHFFFAOYSA-N 0 0 620.460 7.608 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc(C)cc2)ccc1O ZINC000653810051 562913811 /nfs/dbraw/zinc/91/38/11/562913811.db2.gz QVUBBCLXRYBTAL-LKPBTAKUSA-N 0 0 601.724 8.224 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@H]2c2ccc(C)cc2)ccc1O ZINC000653810054 562913824 /nfs/dbraw/zinc/91/38/24/562913824.db2.gz QVUBBCLXRYBTAL-RMZSYINSSA-N 0 0 601.724 8.224 1 30 KKEFRN CC1(C)C(=O)N(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653816450 562913972 /nfs/dbraw/zinc/91/39/72/562913972.db2.gz QSLCDMVCLKGDME-UHFFFAOYSA-N 0 0 545.383 6.568 1 30 KKEFRN C[C@@](O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F ZINC000653825407 562914398 /nfs/dbraw/zinc/91/43/98/562914398.db2.gz OAQHPGPYCRQMDN-QGZVFWFLSA-N 0 0 500.317 5.383 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653827684 562914466 /nfs/dbraw/zinc/91/44/66/562914466.db2.gz LOAUOKWVGGODSI-WCUBMSFQSA-N 0 0 578.153 6.250 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653835857 562914730 /nfs/dbraw/zinc/91/47/30/562914730.db2.gz MDHGHVZOCBQJRL-ODTCIBSJSA-N 0 0 611.705 6.615 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653842829 562914959 /nfs/dbraw/zinc/91/49/59/562914959.db2.gz HOFIIBNPGBXVOM-RZBFYTONSA-N 0 0 627.697 7.280 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)cc1 ZINC000653842778 562914984 /nfs/dbraw/zinc/91/49/84/562914984.db2.gz PLVXNASUOAXJAJ-UJVYDMDKSA-N 0 0 512.602 6.511 1 30 KKEFRN COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1 ZINC000653845409 562915143 /nfs/dbraw/zinc/91/51/43/562915143.db2.gz RVBJPZKYCZHNBT-DISAMGIASA-N 0 0 621.690 6.526 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccco2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653849862 562915418 /nfs/dbraw/zinc/91/54/18/562915418.db2.gz BSLGOWILKPGTDV-GNDASISDSA-N 0 0 553.571 5.330 1 30 KKEFRN COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 ZINC000653849916 562915453 /nfs/dbraw/zinc/91/54/53/562915453.db2.gz WIABFKIGVVUBRV-BVRWQAIYSA-N 0 0 542.628 6.520 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653850681 562915499 /nfs/dbraw/zinc/91/54/99/562915499.db2.gz JUBCFNAHMWLGTB-WSGPNKEYSA-N 0 0 563.610 5.737 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC ZINC000653850683 562915512 /nfs/dbraw/zinc/91/55/12/562915512.db2.gz KDVSCDPELICBPB-UTLPMFLDSA-N 0 0 623.662 5.754 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1 ZINC000653861917 562916055 /nfs/dbraw/zinc/91/60/55/562916055.db2.gz ZWYIKHUMFJYWPA-UHFFFAOYSA-N 0 0 656.790 5.200 1 30 KKEFRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653873407 562916491 /nfs/dbraw/zinc/91/64/91/562916491.db2.gz MKGZZMTWWUOBFZ-VVYIRJGBSA-N 0 0 509.654 5.329 1 30 KKEFRN CCCCCCCCCCn1c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)c(Cl)nc1CCCC ZINC000653873767 562916500 /nfs/dbraw/zinc/91/65/00/562916500.db2.gz ANYPTWLBUBVMBZ-XBQJKBNESA-N 0 0 606.211 7.640 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1 ZINC000653878750 562916710 /nfs/dbraw/zinc/91/67/10/562916710.db2.gz DZBVDRPPHDRLKJ-VKVKMMGJSA-N 0 0 621.075 5.655 1 30 KKEFRN Cc1cccc2c1[C@@](Cc1cccc(OC(F)(F)F)c1)(c1cccc(OC(F)(F)F)c1)CN2C[C@@H](O)C(F)(F)F ZINC000653878510 562916729 /nfs/dbraw/zinc/91/67/29/562916729.db2.gz RZWNFTREWQNFDQ-ISKFKSNPSA-N 0 0 579.459 7.064 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl ZINC000653882115 562916764 /nfs/dbraw/zinc/91/67/64/562916764.db2.gz FBDNCCJHCMPTIK-UHFFFAOYSA-N 0 0 700.670 6.635 1 30 KKEFRN COc1ccc2cc([C@@H]3c4c(N)c5c(nc4OC4=C3C(=O)CC(C)(C)C4)CCCCC5)c(Cl)nc2c1 ZINC000653882160 562916798 /nfs/dbraw/zinc/91/67/98/562916798.db2.gz RQCFRYUBXHXUOP-QHCPKHFHSA-N 0 0 504.030 6.310 1 30 KKEFRN Cc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CCC(=O)[C@@]7(C)CC[C@@H]65)C4)nn3)cc2)cc1 ZINC000653891152 562917212 /nfs/dbraw/zinc/91/72/12/562917212.db2.gz MQKUUNWSUIQCDP-IDCCEMGASA-N 0 0 647.816 7.505 1 30 KKEFRN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000653913866 562917748 /nfs/dbraw/zinc/91/77/48/562917748.db2.gz IPGJCTOGVVZWNB-UHFFFAOYSA-N 0 0 661.806 5.337 1 30 KKEFRN COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@H]1[C@H]2C[C@H](CCc2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 ZINC000049888990 565114472 /nfs/dbraw/zinc/11/44/72/565114472.db2.gz UJEBJUQQVRWYAG-VACWHKBWSA-N 0 0 686.757 8.116 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)C[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000070450834 565118346 /nfs/dbraw/zinc/11/83/46/565118346.db2.gz TUIXIWSZFWDKQR-YQDGDYDPSA-N 0 0 600.881 7.238 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)C[C@@H](C[NH2+]C)[C@@]1(O)CCC[C@H]1Cc1ccc(-c2cccc(O)c2)[nH]1 ZINC000085492752 565127768 /nfs/dbraw/zinc/12/77/68/565127768.db2.gz REDUDOFECIWZMS-UUBWFTCDSA-N 0 0 627.887 6.596 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@]4(CC[C@@H](O)C4)[C@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C)[C@]2(O)OC ZINC000085546111 565140983 /nfs/dbraw/zinc/14/09/83/565140983.db2.gz CRSQNTRQYCUOOG-QPPNQIRISA-N 0 0 620.786 5.378 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc2c(c1)O[C@@H]1CCCC[C@@H]1CC#CO2)O3 ZINC000085568577 565143437 /nfs/dbraw/zinc/14/34/37/565143437.db2.gz QNCFVNQHYRFSRB-ZQSAZRDUSA-N 0 0 650.856 9.204 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CC1(c2cc(N)nc(-c4ccnc(N)c4)c2)CCCC1)C3 ZINC000085594017 565150491 /nfs/dbraw/zinc/15/04/91/565150491.db2.gz FCSVOUPYRXFWDB-TVMHKENRSA-N 0 0 626.710 5.113 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc2c1CCCc1c(N)nccc1-2 ZINC000085593980 565150931 /nfs/dbraw/zinc/15/09/31/565150931.db2.gz ZEBPXUFBXNQBRC-GCGZPEEJSA-N 0 0 652.748 5.428 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(ccc(O)c3CC#CO[C@@H](CC3(CCCCCc4ccccc4)CCCC3)CC(=O)CC2)c1 ZINC000085596095 565154732 /nfs/dbraw/zinc/15/47/32/565154732.db2.gz KZQZIXBOWKOALO-DIPNUNPCSA-N 0 0 644.852 9.681 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(ccc(O)c3CC#COC3(CC(=O)CC2)CCC(CCCCc2ccccc2)CC3)c1 ZINC000085596081 565154758 /nfs/dbraw/zinc/15/47/58/565154758.db2.gz IQFCIILDXUHUGX-UHFFFAOYSA-N 0 0 616.798 8.900 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H]([C@]34c5cc(O)c(O)cc5C=C[C@H]3CCC[C@@H]4O)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626048 565159514 /nfs/dbraw/zinc/15/95/14/565159514.db2.gz VZRHNALEDVXZRF-AEUXISSZSA-N 0 0 608.731 5.614 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1 ZINC000085629818 565162096 /nfs/dbraw/zinc/16/20/96/565162096.db2.gz XKFGPDJLKVRFNV-ACUMPTPPSA-N 0 0 692.921 8.599 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C(=O)c3cc[nH]c3)[C@H](N)NCC5)c2)c1 ZINC000085629766 565162212 /nfs/dbraw/zinc/16/22/12/565162212.db2.gz IHXBBBMBVRRIGN-VZEASQTRSA-N 0 0 674.862 7.152 1 30 biogenic,in-vitro KKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)c(Cc2cnc(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630667 565163615 /nfs/dbraw/zinc/16/36/15/565163615.db2.gz LJDIIYKDIQGIJW-ISLYRVAYSA-N 0 0 632.845 8.691 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)[C@H](C)CC)C2(C)C ZINC000085645941 565168841 /nfs/dbraw/zinc/16/88/41/565168841.db2.gz HNUDFMQYCDPTHE-YFTUMPAPSA-N 0 0 630.863 5.999 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)[C@@H](C)C(C)C)[C@@]3(O)[C@H](O)C(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C ZINC000085645990 565168851 /nfs/dbraw/zinc/16/88/51/565168851.db2.gz HAZRIGCVIAWJTI-TYCCJXCFSA-N 0 0 644.890 6.245 1 30 biogenic,in-vitro KKEFRN CCOC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345630 571459997 /nfs/dbraw/zinc/45/99/97/571459997.db2.gz VADLDXMTZVOQGZ-HJUPKNEGSA-N 0 0 774.392 6.473 2 30 KKEFRN C/C(=C\[C@@H]1CC(C)=CC(=O)O1)CCC[C@H]1CC[C@](CCC/C(C)=C/[C@@H]2CC(C)=CC(=O)O2)(C2=CC(=O)C(C)(C)O2)C2=C1OC(C)(C)C2=O ZINC000208937906 571575202 /nfs/dbraw/zinc/57/52/02/571575202.db2.gz ZFQFRRMVMSIOAK-DZSKZOOYSA-N 0 0 660.848 8.033 1 30 KKEFRN C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000015269983 571739190 /nfs/dbraw/zinc/73/91/90/571739190.db2.gz BFPKTKVUPNVZLI-MPCBZVDVSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(/C)C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C ZINC000085922567 571791981 /nfs/dbraw/zinc/79/19/81/571791981.db2.gz BZQRJBLJDFPOBX-LBKQDDOASA-N 0 0 594.836 8.353 1 30 endogenous,in-man KKEFRN CCCCCCCCCC/C=C/CC/C=C/CC/C=C\CCCCCCCCCCC1=C[C@@H](C)OC1=O ZINC000086052436 571794893 /nfs/dbraw/zinc/79/48/93/571794893.db2.gz BALJQQWVUSFUJC-RQMYXVQESA-N 0 0 512.863 11.519 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@]12C=C[C@H]3CC(C)(C)C[C@@H]3[C@@]1(C)C[C@@H]2OC(=O)c1c(C)cc(O)cc1O ZINC000100782689 571838130 /nfs/dbraw/zinc/83/81/30/571838130.db2.gz SFZLJVNEGHGCDQ-MRWUQZEJSA-N 0 0 610.876 9.727 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@]12C=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]1(C)C[C@@H]2OC(=O)c1c(C)cc(O)cc1O ZINC000100782688 571838232 /nfs/dbraw/zinc/83/82/32/571838232.db2.gz SFZLJVNEGHGCDQ-WRLSAIPDSA-N 0 0 610.876 9.727 1 30 endogenous,in-man KKEFRN C=C(C)[C@H]1O[C@@H]2CC[C@@]3(C)[C@]4(C)c5[nH]c6cc7c(cc6c5C[C@H]4CC[C@@]3(O)C2=C[C@@H]1O)C[C@@H]1C7=CC(C)(C)OC1(C)C ZINC000100783898 571840968 /nfs/dbraw/zinc/84/09/68/571840968.db2.gz HVLXXQDJGPKVMK-WWOSGAGLSA-N 0 0 569.786 6.697 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351613 571851068 /nfs/dbraw/zinc/85/10/68/571851068.db2.gz YDFMRHVTUVJMHS-JBRBJSMBSA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN C=CC(C)(C)Oc1c2cc(C(C)(C)C=C)c(=O)oc2c(Oc2c3cc(C(C)(C)C=C)c(=O)oc3c(C(C)(C)C=C)c3c2C=CC(C)(C)O3)c2c1C=CC(C)(C)O2 ZINC000095618129 574048983 /nfs/dbraw/zinc/04/89/83/574048983.db2.gz NBUQNPBZWAGFSQ-UHFFFAOYSA-N 0 0 758.952 11.794 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000040164346 574410933 /nfs/dbraw/zinc/41/09/33/574410933.db2.gz OTHWKRBAHPOBSP-FDYQWYAWSA-N 0 0 566.870 10.467 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CC(=O)CC1(C)C ZINC000040164366 574410946 /nfs/dbraw/zinc/41/09/46/574410946.db2.gz IMFOMPZKWQBDLQ-MOCYHFFHSA-N 0 0 564.854 10.676 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)\C=C/C=C(/C)C#CC1=C(C)C[C@H](O)CC1(C)C)C(=O)C[C@]1(O)[C@H](C)CC(=O)CC1(C)C ZINC000085570403 574411153 /nfs/dbraw/zinc/41/11/53/574411153.db2.gz BNDHJHDWBOVXQE-HBTYIVGVSA-N 0 0 598.868 8.657 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C ZINC000085741582 574411290 /nfs/dbraw/zinc/41/12/90/574411290.db2.gz MQZIGYBFDRPAKN-BTECDXBASA-N 0 0 596.852 8.905 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000100359654 574411860 /nfs/dbraw/zinc/41/18/60/574411860.db2.gz IMFOMPZKWQBDLQ-XYHHPYHPSA-N 0 0 564.854 10.676 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[C@@]1(C)C[C@H](O)CC1(C)C ZINC000100781515 574412303 /nfs/dbraw/zinc/41/23/03/574412303.db2.gz PLVBBQBJTBWTDY-VWVYWWCXSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CCCCCCC[C@@H](O)[C@@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781646 574412358 /nfs/dbraw/zinc/41/23/58/574412358.db2.gz WYLPUBYVBIPLKH-MLHHGAHBSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN C=C1C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000100781886 574412405 /nfs/dbraw/zinc/41/24/05/574412405.db2.gz DARXCJZXRPHHRN-OLFBZYDZSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H](CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937044 574412627 /nfs/dbraw/zinc/41/26/27/574412627.db2.gz FKZKAGYCKXYXKP-GBIGABCJSA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257416396 574412953 /nfs/dbraw/zinc/41/29/53/574412953.db2.gz FKZKAGYCKXYXKP-OTZSOURFSA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCO[C@@H](C)[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409286 717128842 /nfs/dbraw/zinc/12/88/42/717128842.db2.gz KBJYPTKKKLPORU-AHKZPQOWSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366033 717128844 /nfs/dbraw/zinc/12/88/44/717128844.db2.gz DQVVTLBQEYIFRI-UIOOFZCWSA-O 0 0 508.701 6.829 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)[C@@H](C)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043409229 717128855 /nfs/dbraw/zinc/12/88/55/717128855.db2.gz BSTRQKNRIZOUEG-XNMGPUDCSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCC[C@@H](CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1 ZINC000043409527 717128938 /nfs/dbraw/zinc/12/89/38/717128938.db2.gz HQZCYPBTPAMAAJ-JDXGNMNLSA-O 0 0 558.761 7.343 1 30 KKEFRN C=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188364 717145465 /nfs/dbraw/zinc/14/54/65/717145465.db2.gz ABBJFAPTMAEFAL-RUZDIDTESA-O 0 0 550.694 5.949 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188563 717145546 /nfs/dbraw/zinc/14/55/46/717145546.db2.gz DQPAVTRNLJKBCW-MUUNZHRXSA-O 0 0 594.791 7.343 1 30 KKEFRN CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000169627582 717156742 /nfs/dbraw/zinc/15/67/42/717156742.db2.gz DNYZTHZOYQPAPM-BMAUTABQSA-O 0 0 578.792 7.328 1 30 KKEFRN C/C=C1/C[C@@H](c2cc(CO)c(CCCCC)c(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O ZINC000085571713 291886892 /nfs/dbraw/zinc/88/68/92/291886892.db2.gz DPJSOIUVMXEFNW-QPRLTFRKSA-N 0 0 715.884 5.904 1 30 biogenic,in-vitro KKEFRN C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=C)CCC)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000084154286 291891927 /nfs/dbraw/zinc/89/19/27/291891927.db2.gz NDGHDRDUIVPAPM-NSRINRCZSA-N 0 0 602.765 6.332 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@H]4C=C[C@@H]5Cc6cc7ccc(cc7cc6[C@H]4[C@H]5O)C[C@]13C)[C@@]2(O)OC ZINC000085546154 291896569 /nfs/dbraw/zinc/89/65/69/291896569.db2.gz OMSXGZUNEWBNNK-NQWYVWNWSA-N 0 0 576.733 5.394 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000044430305 291896870 /nfs/dbraw/zinc/89/68/70/291896870.db2.gz TZJHOPZZDGIPGM-FIYCZJNASA-N 0 0 546.701 5.395 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O)CCC1(C)C ZINC000085510692 291915978 /nfs/dbraw/zinc/91/59/78/291915978.db2.gz RONAGRFBGGXGHB-FBUADQFUSA-N 0 0 566.870 10.756 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000044386413 291926674 /nfs/dbraw/zinc/92/66/74/291926674.db2.gz WYLPUBYVBIPLKH-WLIMWUMPSA-N 0 0 568.836 6.281 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OCC[C@H](Cc2ccc[nH]2)c2ccnc(N)c2)c1)OCCO ZINC000085632081 291926679 /nfs/dbraw/zinc/92/66/79/291926679.db2.gz WZEBTNPPBORITN-NNFJYWIMSA-N 0 0 566.763 5.700 1 30 biogenic,in-vitro KKEFRN CCCCC[C@@H]1C(=O)C[C@H](c2ccc(O)c(OC)c2)[C@@H](Cc2ccccc2)C#CC[C@@H](C2(c3ccc(O)c(O)c3)CCCCC2)[C@H]1O ZINC000085626157 291929495 /nfs/dbraw/zinc/92/94/95/291929495.db2.gz MOZKVGHZIXGLOL-VLFSZGOOSA-N 0 0 638.845 8.197 1 30 biogenic,in-vitro KKEFRN COC1CC(=O)C(=O)C(=CCCCCCC/C=C\CCCCCCC=C2C(=O)C(=O)CC(OC)C2=O)C1=O ZINC000070461157 291959678 /nfs/dbraw/zinc/95/96/78/291959678.db2.gz RSYDDJMZYDRCOF-ARJAWSKDSA-N 0 0 528.642 5.992 1 30 biogenic,in-vitro KKEFRN COCCc1c(=O)oc2c(ccc3c2[C@@H](OC(C)=O)[C@@H]2OC(=O)C(=C(C)C)CCc4cccc(c4)CC#CC[C@@]2(C)O3)c1CO ZINC000085531433 291960792 /nfs/dbraw/zinc/96/07/92/291960792.db2.gz WXQJPFPZLYIKJP-RWTOGVPBSA-N 0 0 614.691 5.060 1 30 biogenic,in-vitro KKEFRN COc1cc2c(cc1O)CC#Cc1nc(N)ccc1C[C@H]1CC[C@@]3(C1)Cc1cc(O)cc(OC)c1-c1ccc4c(c13)O[C@H]2[C@H]4COC(C)=O ZINC000085568344 291976470 /nfs/dbraw/zinc/97/64/70/291976470.db2.gz GWORUJHXEHUUSH-PTVSVFGDSA-N 0 0 658.751 6.284 1 30 biogenic,in-vitro KKEFRN C[C@]12C#CCCC(=O)O[C@H](C1)[C@H]1[C@](C)(C3CCC4(CCCC4)CC3)CCC[C@]1(C)[C@@]2(O)CCC1=CC(=O)OC1 ZINC000085542495 291984459 /nfs/dbraw/zinc/98/44/59/291984459.db2.gz PWHUUEYDZUMZGP-OBELIRKGSA-N 0 0 536.753 6.663 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CCC[C@]12CCC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542328 291985222 /nfs/dbraw/zinc/98/52/22/291985222.db2.gz LTQVJANBMBRSJO-PUBBUYKSSA-N 0 0 656.948 9.302 1 30 biogenic,in-vitro KKEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2 ZINC000001550950 561677492 /nfs/dbraw/zinc/67/74/92/561677492.db2.gz ULEXNLGTXZPMKB-UHFFFAOYSA-N 0 0 520.017 5.807 1 30 KKEFRN CN(C)c1cccc2c1C(=O)C=C[C@@]21c2ccc(N(C)C)c3c2c(ccc3N(C)C)[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000001856439 561679605 /nfs/dbraw/zinc/67/96/05/561679605.db2.gz GUVWPRTVRQTUFV-HHTYSFQGSA-N 0 0 577.772 8.006 1 30 KKEFRN Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1 ZINC000003979292 561692225 /nfs/dbraw/zinc/69/22/25/561692225.db2.gz LDEQSIYHAXUIBH-UHFFFAOYSA-N 0 0 540.107 5.949 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000003992369 561693578 /nfs/dbraw/zinc/69/35/78/561693578.db2.gz GSSUDQZKNLRYQT-VPEUQDJVSA-N 0 0 736.298 7.299 1 30 KKEFRN Brc1ccc(N=CC=C(Nc2ccc(Br)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005596464 561697411 /nfs/dbraw/zinc/69/74/11/561697411.db2.gz LZMBPWYXXRORCE-CWRAOGBXSA-N 0 0 514.305 8.126 1 30 KKEFRN C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)C1=O)C2=O ZINC000005724402 561697790 /nfs/dbraw/zinc/69/77/90/561697790.db2.gz VJXOJGNMGGVHLA-IWCJZZINSA-N 0 0 588.829 9.274 1 30 KKEFRN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)\C=C\C=C(/C)c4ccc(C)c(=O)o4)[C@@]3(C)CC[C@H]2C1(C)C ZINC000005847952 561699479 /nfs/dbraw/zinc/69/94/79/561699479.db2.gz FXUTZQWZMMBKRZ-FMVWLMIFSA-N 0 0 506.683 6.988 1 30 KKEFRN C/C(=N/NC(=S)Nc1ccc(Cl)cc1)c1cccc(/C(C)=N\NC(=S)Nc2ccc(Cl)cc2)n1 ZINC000005957319 561700599 /nfs/dbraw/zinc/70/05/99/561700599.db2.gz GPWDYWVEELAISV-QKPCRAOOSA-N 0 0 530.510 5.810 1 30 KKEFRN COc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(Br)cc23)cc(C(F)(F)F)c1C#N ZINC000006041447 561702346 /nfs/dbraw/zinc/70/23/46/561702346.db2.gz KNGWNCLXUJBWKC-UHFFFAOYSA-N 0 0 550.356 5.910 1 30 KKEFRN CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccccc3)[C@@H]12 ZINC000008021686 561703976 /nfs/dbraw/zinc/70/39/76/561703976.db2.gz NFPVHTLSSCPGSZ-CPBHLAHYSA-N 0 0 502.614 5.478 1 30 KKEFRN CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccc(C(F)(F)F)cc3)[C@H]21 ZINC000008021633 561704021 /nfs/dbraw/zinc/70/40/21/561704021.db2.gz OADPUPVZTDDIPL-CPBHLAHYSA-N 0 0 570.611 6.496 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1 ZINC000008035631 561704483 /nfs/dbraw/zinc/70/44/83/561704483.db2.gz MEYKUISUMFVVRJ-AQZCUSQRSA-N 0 0 654.764 5.984 1 30 KKEFRN CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1OC(C)=O ZINC000008035641 561704526 /nfs/dbraw/zinc/70/45/26/561704526.db2.gz VASUPCKMVCFTTK-KKBMKLACSA-N 0 0 673.759 5.042 1 30 KKEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035665 561704637 /nfs/dbraw/zinc/70/46/37/561704637.db2.gz CORBIBGSYVZINP-IYZUJMMTSA-N 0 0 608.780 5.930 1 30 KKEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035739 561704735 /nfs/dbraw/zinc/70/47/35/561704735.db2.gz SRCCUAUFCFBBMK-REKHPNNJSA-N 0 0 582.738 6.172 1 30 KKEFRN CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@@]3(Cc3ccc(C(F)(F)F)cc3)C=C21 ZINC000008607805 561706406 /nfs/dbraw/zinc/70/64/06/561706406.db2.gz RRIQBGFIDIBUCN-MGBGTMOVSA-N 0 0 570.611 6.496 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679883 561706755 /nfs/dbraw/zinc/70/67/55/561706755.db2.gz PZGFRTMUKSIBPL-ZINHCKIUSA-N 0 0 677.802 6.224 3 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1 ZINC000008801846 561708373 /nfs/dbraw/zinc/70/83/73/561708373.db2.gz MEYKUISUMFVVRJ-OQGSZNGCSA-N 0 0 654.764 5.984 3 30 KKEFRN N#CNC(=NCc1ccccn1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524246 561709632 /nfs/dbraw/zinc/70/96/32/561709632.db2.gz PMQORWKGWDLDEI-UHFFFAOYSA-N 0 0 547.888 5.516 1 30 KKEFRN C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c21)CN1CCc2cc(OC)ccc2[C@@H]1O3 ZINC000013474830 561714608 /nfs/dbraw/zinc/71/46/08/561714608.db2.gz RAVGDLZWTLVAPH-HKBQPEDESA-N 0 0 524.617 5.807 1 30 KKEFRN O[C@@H](CN(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F ZINC000013490896 561716128 /nfs/dbraw/zinc/71/61/28/561716128.db2.gz BVVGUOYIIURDIP-NRFANRHFSA-N 0 0 517.397 6.366 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587354 561720605 /nfs/dbraw/zinc/72/06/05/561720605.db2.gz HSMBIOOZBSGLTB-RUZDIDTESA-N 0 0 504.377 5.142 1 30 KKEFRN C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)n1 ZINC000013650718 561722953 /nfs/dbraw/zinc/72/29/53/561722953.db2.gz LFXUWYAQBNJFDA-UHFFFAOYSA-N 0 0 510.473 5.286 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC(C)C ZINC000013687662 561724864 /nfs/dbraw/zinc/72/48/64/561724864.db2.gz GPDJHKCBUGJUDA-SSEXGKCCSA-N 0 0 503.595 5.739 3 30 KKEFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCC[C@@H]1C#N ZINC000013776530 561728548 /nfs/dbraw/zinc/72/85/48/561728548.db2.gz UEDJDHSUPQGEBR-MNPFRSLWSA-N 0 0 502.659 5.219 1 30 KKEFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCC[C@H]1C#N ZINC000013776533 561728504 /nfs/dbraw/zinc/72/85/04/561728504.db2.gz UEDJDHSUPQGEBR-UVLQASQASA-N 0 0 502.659 5.219 1 30 KKEFRN CCCC[C@H]1CN(Oc2cccc(C(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000013800812 561730543 /nfs/dbraw/zinc/73/05/43/561730543.db2.gz RYQUTFHCUCTHFO-QHCPKHFHSA-N 0 0 511.548 5.019 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCC1 ZINC000013817843 561732212 /nfs/dbraw/zinc/73/22/12/561732212.db2.gz CDSRIJKQNZUERF-HKBQPEDESA-N 0 0 515.606 6.026 3 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)ccc32)c(Cl)cc1Cl ZINC000013819360 561732482 /nfs/dbraw/zinc/73/24/82/561732482.db2.gz QHESHAOBGKRAPW-UHFFFAOYSA-N 0 0 519.432 6.665 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C(N)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000013834873 561734170 /nfs/dbraw/zinc/73/41/70/561734170.db2.gz WUVWGSIEOCHFSJ-NGSXFODUSA-N 0 0 523.714 5.341 1 30 KKEFRN CCCCCCCCCCCCCCS(=O)(=O)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263801 561738812 /nfs/dbraw/zinc/73/88/12/561738812.db2.gz CGYLODLUAPJLDK-UHFFFAOYSA-N 0 0 570.884 9.998 1 30 KKEFRN CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)C2CCCCC2)n1 ZINC000014286010 561739156 /nfs/dbraw/zinc/73/91/56/561739156.db2.gz NFXCUXBTYNKDAL-UHFFFAOYSA-N 0 0 544.741 6.991 1 30 KKEFRN CCCCCCCCCCCC[C@@H](C)OC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014286946 561739241 /nfs/dbraw/zinc/73/92/41/561739241.db2.gz DHWGXBWBAOFDKI-NSJVFKKDSA-N 0 0 535.813 9.898 1 30 KKEFRN CCCCCCCCCC[C@@H](C)OC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014286958 561739276 /nfs/dbraw/zinc/73/92/76/561739276.db2.gz DZJXEACNNORFQU-VIZCGCQYSA-N 0 0 507.759 9.118 1 30 KKEFRN CCCCCCCCCCCCC(C)(C)OC(=O)[C@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000014287007 561739344 /nfs/dbraw/zinc/73/93/44/561739344.db2.gz VISIFPOFEDDRCC-LJAQVGFWSA-N 0 0 555.756 8.068 1 30 KKEFRN CCCCCCCCCCCCc1cc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1 ZINC000014299600 561739510 /nfs/dbraw/zinc/73/95/10/561739510.db2.gz POUYTKVLGZKQOZ-SSEXGKCCSA-N 0 0 536.713 7.934 1 30 KKEFRN CC(C)=CCC1C(=O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C2=O ZINC000014660235 561739835 /nfs/dbraw/zinc/73/98/35/561739835.db2.gz SYKFHCWMZKYPEA-RFQWPUQQSA-N 0 0 502.695 7.921 1 30 KKEFRN COc1cc(Nc2c3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945294 561743022 /nfs/dbraw/zinc/74/30/22/561743022.db2.gz LTHBPBZNTKBYTC-UHFFFAOYSA-N 0 0 552.487 6.282 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(-c5ccccc5)cc4)ccc32)c(Cl)cc1Cl ZINC000014945505 561743173 /nfs/dbraw/zinc/74/31/73/561743173.db2.gz YINCMULVJXZHRA-UHFFFAOYSA-N 0 0 520.419 8.232 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc32)c(Cl)cc1C ZINC000014945441 561743175 /nfs/dbraw/zinc/74/31/75/561743175.db2.gz OJWZDVSAGBWGLF-UHFFFAOYSA-N 0 0 533.028 5.693 1 30 KKEFRN CC(=O)O[C@H](c1cncn1Cc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1 ZINC000014955792 561747519 /nfs/dbraw/zinc/74/75/19/561747519.db2.gz AEABDQQUYLQDMM-PMERELPUSA-N 0 0 522.992 5.628 1 30 KKEFRN Cc1nc(=O)[nH]c(NN=Cc2c3ccccc3c(Cl)c3ccccc23)c1C(=O)Nc1ccc(Cl)cc1 ZINC000017256200 561754478 /nfs/dbraw/zinc/75/44/78/561754478.db2.gz XKKVLZGPWYBJQD-AMVVHIIESA-N 0 0 516.388 6.390 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000017259223 561754486 /nfs/dbraw/zinc/75/44/86/561754486.db2.gz WWYZAZKNHAVKOS-KRWDZBQOSA-N 0 0 516.350 6.845 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C ZINC000015156010 561752898 /nfs/dbraw/zinc/75/28/98/561752898.db2.gz PRXYABXGJNKXKE-PGSWZXGESA-N 0 0 532.674 5.269 1 30 KKEFRN C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O ZINC000017596111 561756791 /nfs/dbraw/zinc/75/67/91/561756791.db2.gz FKNJTNCWRDAWHQ-BHVANESWSA-N 0 0 567.645 5.836 3 30 KKEFRN C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O ZINC000017596108 561756800 /nfs/dbraw/zinc/75/68/00/561756800.db2.gz FKNJTNCWRDAWHQ-PSXMRANNSA-N 0 0 567.645 5.836 3 30 KKEFRN C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O ZINC000017596097 561756802 /nfs/dbraw/zinc/75/68/02/561756802.db2.gz UJMAUFIQSDZHDZ-UUWRZZSWSA-N 0 0 558.590 5.040 3 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 ZINC000017596177 561756911 /nfs/dbraw/zinc/75/69/11/561756911.db2.gz PUHNGMVFMDMHFI-XIFFEERXSA-N 0 0 537.612 6.283 3 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 ZINC000017596179 561756928 /nfs/dbraw/zinc/75/69/28/561756928.db2.gz PUHNGMVFMDMHFI-MGBGTMOVSA-N 0 0 537.612 6.283 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12 ZINC000017596152 561756959 /nfs/dbraw/zinc/75/69/59/561756959.db2.gz RUIGHYROBQVHSE-DIPNUNPCSA-N 0 0 606.719 6.235 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1c1ccc(OC)cc1 ZINC000017596163 561756989 /nfs/dbraw/zinc/75/69/89/561756989.db2.gz JJRRWFMLOAUKKK-UUWRZZSWSA-N 0 0 569.654 5.724 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCOC(C)C ZINC000017654261 561757184 /nfs/dbraw/zinc/75/71/84/561757184.db2.gz IDDABSGBFRCPHU-MGBGTMOVSA-N 0 0 563.691 5.326 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3ccc(-c4coc(CN5CCN(C)CC5)c4)cc32)c(Cl)cc1Cl ZINC000023358260 561761934 /nfs/dbraw/zinc/76/19/34/561761934.db2.gz VSCIYMHHGNMWPE-UHFFFAOYSA-N 0 0 522.436 6.173 1 30 KKEFRN CC1=C[C@@H]2[C@](O)(CC(CO)=C(C)[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)CCCCCCC[C@H]4C[C@@H]4C)C[C@@H](C)[C@]23O)C1=O ZINC000025968570 561763295 /nfs/dbraw/zinc/76/32/95/561763295.db2.gz HYMYZKAGLLSVMV-MWTKJIFLSA-N 0 0 542.757 5.287 1 30 KKEFRN Cc1cncc(C)c1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC2CCC2)c1 ZINC000026249136 561773723 /nfs/dbraw/zinc/77/37/23/561773723.db2.gz SHTXAVNQIHCYSE-DEOSSOPVSA-N 0 0 571.533 7.622 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2Cl)c1)C(F)(F)F ZINC000026257449 561774954 /nfs/dbraw/zinc/77/49/54/561774954.db2.gz KEYWFGQIWUCOPC-NRFANRHFSA-N 0 0 537.859 7.299 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(F)(F)F ZINC000026268957 561776878 /nfs/dbraw/zinc/77/68/78/561776878.db2.gz LPKJXADKMWYYEC-HHHXNRCGSA-N 0 0 579.512 8.312 1 30 KKEFRN CCc1cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)ccc1Cl ZINC000026269982 561776964 /nfs/dbraw/zinc/77/69/64/561776964.db2.gz OJYCCPSKEIPFQE-HSZRJFAPSA-N 0 0 535.887 7.782 1 30 KKEFRN Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1C ZINC000026276096 561778301 /nfs/dbraw/zinc/77/83/01/561778301.db2.gz JOOVAPAEQVWZMH-HSZRJFAPSA-N 0 0 531.468 7.262 1 30 KKEFRN Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)cc1C ZINC000026276103 561778334 /nfs/dbraw/zinc/77/83/34/561778334.db2.gz JOOVAPAEQVWZMH-QHCPKHFHSA-N 0 0 531.468 7.262 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccsc3)cc2)cc1 ZINC000026282329 561779280 /nfs/dbraw/zinc/77/92/80/561779280.db2.gz MLRVULAXCZJAAN-UHFFFAOYSA-N 0 0 587.517 6.009 1 30 KKEFRN CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)cc1 ZINC000026283640 561779453 /nfs/dbraw/zinc/77/94/53/561779453.db2.gz JGULPENQLDMDPJ-DEOSSOPVSA-N 0 0 561.494 7.434 1 30 KKEFRN C=CCCCCCCC[C@H](OC(=O)N(CC=C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)c1ccccc1 ZINC000026155878 561768270 /nfs/dbraw/zinc/76/82/70/561768270.db2.gz PJIFMUQUMPZNDO-JABDCJIOSA-N 0 0 634.814 6.729 1 30 KKEFRN CCOC(=O)C1=C([C@@H](C)S(=O)(=O)c2ccccc2)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F ZINC000026378192 561782709 /nfs/dbraw/zinc/78/27/09/561782709.db2.gz ZSMPWRAXDVKYLJ-ZSMBFWJWSA-N 0 0 533.568 5.919 1 30 KKEFRN C=C[C@H](c1ccc(F)c(F)c1)[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)c1ccc(F)cc1 ZINC000026387338 561784809 /nfs/dbraw/zinc/78/48/09/561784809.db2.gz NFBNZYBJQBPIFN-QGXKGNFASA-N 0 0 553.584 6.114 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@H]1C1=C4C[C@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)C1=C3 ZINC000026469160 561790109 /nfs/dbraw/zinc/79/01/09/561790109.db2.gz IXZKTPFMPNKMRC-IXLONCJCSA-N 0 0 673.938 9.146 1 30 KKEFRN Cc1ccc(S(=O)(=O)NN=C(CC[NH+]2CCCC2)C[C@@H](c2ccccc2)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000026495527 561794216 /nfs/dbraw/zinc/79/42/16/561794216.db2.gz IBWUZPIRGVUGCQ-LLQFBVCYSA-N 0 0 559.688 5.149 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2cccc(I)c2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576892 561800748 /nfs/dbraw/zinc/80/07/48/561800748.db2.gz DRFFKZSHHHRKIZ-MMZFVREHSA-N 0 0 603.456 6.694 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026578128 561802776 /nfs/dbraw/zinc/80/27/76/561802776.db2.gz WNSVGJIMOQXDAQ-YBEUTXPYSA-N 0 0 528.537 6.578 1 30 KKEFRN CC1=C2NC[C@@H]3[C@H]4CC[C@H](C(=O)Nc5c(C(F)(F)F)cccc5C(F)(F)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026578363 561803126 /nfs/dbraw/zinc/80/31/26/561803126.db2.gz NHMZOHFSSLVUJN-BBGXADJYSA-N 0 0 542.564 6.968 1 30 KKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OCc3ccc(-c4cccc(Cl)c4)o3)c21 ZINC000026579111 561804169 /nfs/dbraw/zinc/80/41/69/561804169.db2.gz MACVOVMPRFCRRF-UHFFFAOYSA-N 0 0 506.941 7.709 1 30 KKEFRN CC[C@H](C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026716846 561814297 /nfs/dbraw/zinc/81/42/97/561814297.db2.gz BAHYQLXNOCVJNL-QHCPKHFHSA-N 0 0 532.641 5.078 1 30 KKEFRN O=C(NO)[C@H]1CCCCOc2ccc(cc2)C[C@@H](C(=O)c2ccccc2)NC(=O)[C@@H]1CCCc1cc(Br)cc(Br)c1 ZINC000026740784 561818053 /nfs/dbraw/zinc/81/80/53/561818053.db2.gz IGKZHEJCICMYIH-ULNSLHSMSA-N 0 0 686.441 6.445 1 30 KKEFRN Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1 ZINC000026742808 561818368 /nfs/dbraw/zinc/81/83/68/561818368.db2.gz GIGQELYOVAVUIF-NGDRWEMDSA-N 0 0 542.676 5.229 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C4SCCCS4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026747761 561819188 /nfs/dbraw/zinc/81/91/88/561819188.db2.gz WMTJERFRFVNCRY-JMGYQRAPSA-N 0 0 551.690 5.193 1 30 KKEFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082229 561835264 /nfs/dbraw/zinc/83/52/64/561835264.db2.gz RHJRWDUJIKPFRW-SKCOFGHQSA-N 0 0 664.851 5.236 1 30 KKEFRN CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000026972593 561830545 /nfs/dbraw/zinc/83/05/45/561830545.db2.gz ZQGAWSIJIWWSSR-DZSYBYDYSA-N 0 0 555.844 6.607 1 30 KKEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)c1C3 ZINC000026978351 561831048 /nfs/dbraw/zinc/83/10/48/561831048.db2.gz ZZTZCOCAYSOWBE-NIMWSWJQSA-N 0 0 633.704 6.422 1 30 KKEFRN COC(=O)C1=C[C@]2(C)C3=CC(=O)[C@H]4[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O ZINC000027082858 561835426 /nfs/dbraw/zinc/83/54/26/561835426.db2.gz LJBCYYQGDLROFE-DSDYBHFHSA-N 0 0 538.725 6.028 1 30 KKEFRN CC(=O)/C(=C\[C@@H]1O[C@H](c2ccccc2)O[C@H](CC(=O)Oc2ccccc2)[C@H]1C(=O)Oc1ccccc1)C(=O)c1ccccc1 ZINC000027084417 561835982 /nfs/dbraw/zinc/83/59/82/561835982.db2.gz CSBBWMBEHKEGEO-PWXBSOETSA-N 0 0 590.628 6.085 1 30 KKEFRN O=C(Nc1ccccc1)/C(=C/[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)c1ccccc1 ZINC000027087072 561836492 /nfs/dbraw/zinc/83/64/92/561836492.db2.gz OCDSFXDNFVJLFI-AHOHXWGGSA-N 0 0 547.607 6.031 1 30 KKEFRN C[C@@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107005 561840460 /nfs/dbraw/zinc/84/04/60/561840460.db2.gz MTBNWESUUQCKDF-IYBDPMFKSA-N 0 0 500.694 5.831 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027110001 561841421 /nfs/dbraw/zinc/84/14/21/561841421.db2.gz MEGVWTLKRYCWEG-OFSOJUDTSA-N 0 0 619.784 6.610 1 30 KKEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000027207181 561846051 /nfs/dbraw/zinc/84/60/51/561846051.db2.gz XVAFSAZVQOMCJD-RACKDBBVSA-N 0 0 656.909 5.188 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2cccc(Cl)c2)c1 ZINC000027323157 561853028 /nfs/dbraw/zinc/85/30/28/561853028.db2.gz QFVRKKGXFGGVET-HKBQPEDESA-N 0 0 580.475 6.809 1 30 KKEFRN COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2cccc(C#N)c2)cc1-c1ccccc1 ZINC000027518111 561861976 /nfs/dbraw/zinc/86/19/76/561861976.db2.gz MPWNTLAGLMZGRW-LJAQVGFWSA-N 0 0 553.688 5.107 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)OC1CCCCC1 ZINC000027728578 561881140 /nfs/dbraw/zinc/88/11/40/561881140.db2.gz RZSXHPSYQLZDAN-KSKFVOFCSA-N 0 0 546.751 8.847 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC2=CCCCC2)O1 ZINC000027766699 561884624 /nfs/dbraw/zinc/88/46/24/561884624.db2.gz AJPWSRHOVBNOHE-BCRRAQMASA-N 0 0 532.765 8.791 1 30 KKEFRN Fc1cccc(CN(CCC(F)(F)F)Cc2sc(Nc3c(Cl)cc(Cl)cc3Cl)nc2C(F)(F)F)c1 ZINC000028133626 561906225 /nfs/dbraw/zinc/90/62/25/561906225.db2.gz YGVHROBOHHHZLP-UHFFFAOYSA-N 0 0 580.784 8.959 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCc3ccc4c(OC(C)=O)ccc(OC(C)=O)c4c3)[C@H](C=O)CC[C@@H]21 ZINC000028257533 561911740 /nfs/dbraw/zinc/91/17/40/561911740.db2.gz YOXUJBLUDZPVHM-WLZHIVKYSA-N 0 0 522.638 5.834 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c(=O)c4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2 ZINC000028236692 561909826 /nfs/dbraw/zinc/90/98/26/561909826.db2.gz YNOKRTBTNJUUOA-UHFFFAOYSA-N 0 0 574.065 5.522 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CCC[C@@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028347567 561914990 /nfs/dbraw/zinc/91/49/90/561914990.db2.gz AAWKUFHCCMHBMW-GIGWZHCTSA-N 0 0 572.591 5.512 1 30 KKEFRN Cc1ccccc1-c1cc([C@@H](OCc2ccc(I)cc2)c2cncn2C)ccc1C#N ZINC000028348991 561915282 /nfs/dbraw/zinc/91/52/82/561915282.db2.gz OGNVFCQJIFXILQ-AREMUKBSSA-N 0 0 519.386 6.178 1 30 KKEFRN CC(=O)N1CCN(c2nc(CO[C@@H](c3cncn3C)c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)ccc2C#N)CC1 ZINC000028353100 561915817 /nfs/dbraw/zinc/91/58/17/561915817.db2.gz WRKNSZOZSIBSSM-SSEXGKCCSA-N 0 0 599.617 5.219 1 30 KKEFRN O=C(C=NNc1c(Cl)cc(C(F)(F)F)cc1Cl)NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028366403 561917621 /nfs/dbraw/zinc/91/76/21/561917621.db2.gz SYYLJRDXVXGMAB-PTEHHBOZSA-N 0 0 574.862 7.790 1 30 KKEFRN Cn1cncc1[C@@H](OCc1cn(Cc2ccc(C#N)cc2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028382052 561920404 /nfs/dbraw/zinc/92/04/04/561920404.db2.gz ARZZQBHVZBOAQB-YTTGMZPUSA-N 0 0 546.030 6.000 1 30 KKEFRN O=C(/C=N/OCc1c(F)c(F)c(F)c(F)c1F)NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028377096 561919384 /nfs/dbraw/zinc/91/93/84/561919384.db2.gz PNMWUHUUHFTYNN-JAVXJAORSA-N 0 0 542.936 6.265 1 30 KKEFRN COC(=O)c1sccc1NN=CC(=O)NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028378415 561919670 /nfs/dbraw/zinc/91/96/70/561919670.db2.gz NNCNJRZELIRKFZ-MUFRIFMGSA-N 0 0 502.040 5.313 1 30 KKEFRN Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(=O)c(C#N)cn(-c3cccc(Cl)c3)c2c1 ZINC000028391488 561922319 /nfs/dbraw/zinc/92/23/19/561922319.db2.gz MXGFTUCSUMGSGO-MHZLTWQESA-N 0 0 501.373 5.187 1 30 KKEFRN COc1ccc(C[C@@H]2[C@H](OC(=O)NCc3ccc(F)cc3)[C@@H](O)CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000028459190 561924679 /nfs/dbraw/zinc/92/46/79/561924679.db2.gz MYEHTMCANIZGIG-DSITVLBTSA-N 0 0 614.514 5.595 1 30 KKEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028478189 561928819 /nfs/dbraw/zinc/92/88/19/561928819.db2.gz BFHSSSJPOOPPJC-AREMUKBSSA-N 0 0 627.568 5.425 1 30 KKEFRN N#Cc1cnc2cnc(N[C@H](CN3CCOCC3)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028529818 561934321 /nfs/dbraw/zinc/93/43/21/561934321.db2.gz BOMGEFCTGNMKPY-RUZDIDTESA-N 0 0 502.981 5.523 1 30 KKEFRN C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccc(Cl)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530640 561934884 /nfs/dbraw/zinc/93/48/84/561934884.db2.gz QJOTVWJRSGVGRP-HKBQPEDESA-N 0 0 713.010 5.073 1 30 KKEFRN CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(C#N)c2)CC1 ZINC000028564756 561935741 /nfs/dbraw/zinc/93/57/41/561935741.db2.gz NSABCIRYOONEOM-UHFFFAOYSA-N 0 0 607.542 5.331 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1cccc(Cl)c1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028571743 561939556 /nfs/dbraw/zinc/93/95/56/561939556.db2.gz LBMGUJMKWNEPAN-QFQWMCLKSA-N 0 0 604.103 5.003 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572538 561940181 /nfs/dbraw/zinc/94/01/81/561940181.db2.gz JOEKJFCNQQZWMQ-CJNPLTTQSA-N 0 0 561.807 6.138 1 30 KKEFRN Cc1ncn(CCN2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000028604181 561940600 /nfs/dbraw/zinc/94/06/00/561940600.db2.gz LAIZZARYEKDANP-UHFFFAOYSA-N 0 0 520.012 5.092 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028637201 561941522 /nfs/dbraw/zinc/94/15/22/561941522.db2.gz GSPHMJSQVWJUND-FCZZHCJTSA-N 0 0 562.795 7.212 1 30 KKEFRN COc1c(C)c(OC)c(OC)c2c1C=C1[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H]([C@H](C#N)N1[C@H]2CN1[C@@H](C#N)c2ccccc2[C@@H]1C#N)N3C ZINC000028637313 561941584 /nfs/dbraw/zinc/94/15/84/561941584.db2.gz CRDGBALMUNHMTO-HLMVIKOSSA-N 0 0 702.812 5.701 1 30 KKEFRN COc1cccc(NC2=C3C(=O)c4ccccc4[C@@H]4ON=C(C(N5CCN(Cc6cc(Cl)ccc6OC)CC5)=C2)[C@H]34)c1 ZINC000028640430 561942839 /nfs/dbraw/zinc/94/28/39/561942839.db2.gz YGHHTXYMKKFYGD-DITALETJSA-N 0 0 583.088 5.679 1 30 KKEFRN COc1cccc(NC2=C3C(=O)c4ccccc4[C@@H]4ON=C(C(N5CCN(Cc6cc(Cl)ccc6OC)CC5)=C2)[C@@H]34)c1 ZINC000028640433 561942864 /nfs/dbraw/zinc/94/28/64/561942864.db2.gz YGHHTXYMKKFYGD-NDKRRWIDSA-N 0 0 583.088 5.679 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028642843 561943861 /nfs/dbraw/zinc/94/38/61/561943861.db2.gz AXWNIXVOKBMNRB-OUTRGMDGSA-N 0 0 545.742 5.201 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(C)nc(C)c2)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028643671 561944084 /nfs/dbraw/zinc/94/40/84/561944084.db2.gz ZSNIKHPLUXNEGI-KICGJNBOSA-N 0 0 586.839 5.936 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(N=Nc1nc3nc4ccccc4nc3s1)C[C@@]1(C)[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]21 ZINC000028644078 561944250 /nfs/dbraw/zinc/94/42/50/561944250.db2.gz LUWZZJKSPWRPIX-DDRCGGPISA-N 0 0 657.969 10.060 1 30 KKEFRN CC1(C)O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7cc8c(cc7c6C[C@@H]5CC[C@@]4(O)C2=CC(=O)[C@@H]1O3)[C@@H](O)[C@H]1C8=CC(C)(C)OC1(C)C ZINC000028645880 561944644 /nfs/dbraw/zinc/94/46/44/561944644.db2.gz DFVYLDHDFLHIAA-UWMNKGBPSA-N 0 0 599.768 5.956 1 30 KKEFRN CC[C@@H](C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O ZINC000028709484 561950610 /nfs/dbraw/zinc/95/06/10/561950610.db2.gz DHPDSOCOUJHGHE-NHOFJDTKSA-N 0 0 550.824 9.380 1 30 KKEFRN CC(=O)Oc1ccc2c([C@@H](C/C=C/C#CC(C)(C)C)S(=O)(=O)c3ccccc3)cc(=O)oc2c1OC(C)=O ZINC000028709395 561950671 /nfs/dbraw/zinc/95/06/71/561950671.db2.gz AKVQXMMYCFXDPT-CZNRWDAFSA-N 0 0 536.602 5.154 1 30 KKEFRN C#CCCCc1cc2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)c(=O)nc2o1 ZINC000028711165 561951711 /nfs/dbraw/zinc/95/17/11/561951711.db2.gz HGKWILCCPABSRP-QQXSKIMKSA-N 0 0 522.557 5.031 1 30 KKEFRN CCOC(=O)c1ccc2[nH]c3c(cc4c5cc(C(=O)OCC)ccc5[nH]c4c3C(F)(F)C(F)(F)C(F)(F)F)c2c1 ZINC000028710100 561951004 /nfs/dbraw/zinc/95/10/04/561951004.db2.gz NGMAEWVLSQYZNG-UHFFFAOYSA-N 0 0 568.445 7.598 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Oc1cncc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704881 561948947 /nfs/dbraw/zinc/94/89/47/561948947.db2.gz HJKVSLYDZAVULX-BXKMTCNYSA-N 0 0 515.963 6.314 1 30 KKEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712553 561953218 /nfs/dbraw/zinc/95/32/18/561953218.db2.gz HFPZMTGGTUSOEX-NZCLOCIUSA-N 0 0 643.138 6.249 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@]2(CCCC(C)(C)O)C[C@H]2CCC(C)(C)O)C[C@@H](O)C[C@H]1F ZINC000028817338 561964804 /nfs/dbraw/zinc/96/48/04/561964804.db2.gz YJVHMCVRCCPIPU-YKJVQREHSA-N 0 0 516.782 7.603 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Cl)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818001 561965055 /nfs/dbraw/zinc/96/50/55/561965055.db2.gz RDPCMUPFQBNYHG-TUNFDJIRSA-N 0 0 528.092 6.077 1 30 KKEFRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000028824571 561969751 /nfs/dbraw/zinc/96/97/51/561969751.db2.gz UJBWRGSHGTTWGX-XMMPIXPASA-N 0 0 522.395 5.287 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1 ZINC000028824701 561969849 /nfs/dbraw/zinc/96/98/49/561969849.db2.gz QXYXAFHTANBIQX-SXOMAYOGSA-N 0 0 643.644 6.366 1 30 KKEFRN CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2C=C([O-])NC(=[NH2+])NCCCO)cc1C ZINC000028826086 561971121 /nfs/dbraw/zinc/97/11/21/561971121.db2.gz YECNYEDWHUCAOP-UHFFFAOYSA-N 0 0 500.064 5.189 1 30 KKEFRN COc1cccc(/C=C/C(=O)c2ccccc2)c1OC(=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 ZINC000028863115 561972119 /nfs/dbraw/zinc/97/21/19/561972119.db2.gz FNSBELBCIVQLQA-PONIQHFSSA-N 0 0 706.964 9.838 1 30 KKEFRN CCCO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000028863334 561972218 /nfs/dbraw/zinc/97/22/18/561972218.db2.gz ZEHYWBGWBZRVRE-LQQDEPIHSA-N 0 0 539.801 7.923 1 30 KKEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000028865330 561973336 /nfs/dbraw/zinc/97/33/36/561973336.db2.gz SANMHIQQNHMNEH-QPPCKOGXSA-N 0 0 607.406 5.883 1 30 KKEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000028866497 561973453 /nfs/dbraw/zinc/97/34/53/561973453.db2.gz DVWHGZGUMABXGF-HNNXBMFYSA-N 0 0 528.149 5.196 1 30 KKEFRN O=c1c2cc(Br)ccc2nc(CN/N=C/c2ccccc2Cl)n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000028873450 561974706 /nfs/dbraw/zinc/97/47/06/561974706.db2.gz KHGUNKLEMOSHQY-XKJRVUDJSA-N 0 0 585.314 6.702 1 30 KKEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(Br)cc3)C2)cc1 ZINC000028953777 561982515 /nfs/dbraw/zinc/98/25/15/561982515.db2.gz VIPAADHRVFBIGS-SANMLTNESA-N 0 0 516.501 5.659 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900066 561979620 /nfs/dbraw/zinc/97/96/20/561979620.db2.gz UYALLPANJXFKAK-RKOMINLVSA-N 0 0 592.729 6.146 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)CCC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900030 561979651 /nfs/dbraw/zinc/97/96/51/561979651.db2.gz JJMFYIHMJKEQEQ-MIFHXMCSSA-N 0 0 532.674 5.232 1 30 KKEFRN CC(C)(C)OC(=O)n1c2ccccc2cc1-c1ccc2c(c1)C[C@H](NS(=O)(=O)c1ccccc1C#N)C2 ZINC000028949615 561980737 /nfs/dbraw/zinc/98/07/37/561980737.db2.gz GWRYATMHUPAHEK-XMMPIXPASA-N 0 0 513.619 5.409 1 30 KKEFRN CC(C)(C)OC(=O)n1c2ccccc2cc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccccc1C#N)C2 ZINC000028949617 561980743 /nfs/dbraw/zinc/98/07/43/561980743.db2.gz GWRYATMHUPAHEK-DEOSSOPVSA-N 0 0 513.619 5.409 1 30 KKEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc2c(=O)cc(-c3ccccc3)oc12 ZINC000028949924 561981167 /nfs/dbraw/zinc/98/11/67/561981167.db2.gz WZEMDLKZTPOYPH-CGNCVNRMSA-N 0 0 516.637 6.805 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000028951351 561981568 /nfs/dbraw/zinc/98/15/68/561981568.db2.gz LLEYFYXOCVQUBI-MYKRZTLLSA-N 0 0 571.665 5.616 1 30 KKEFRN CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F ZINC000028951349 561981589 /nfs/dbraw/zinc/98/15/89/561981589.db2.gz MFZUDZZZBBKNSL-XWGVYQGASA-N 0 0 555.688 5.126 1 30 KKEFRN Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=NC(=O)OC(C)C)N2CC[C@H](c3ccncc3)C2)c1 ZINC000028961315 561984212 /nfs/dbraw/zinc/98/42/12/561984212.db2.gz HBEOQECBELMPFM-NRCHWYHASA-N 0 0 708.973 8.423 1 30 KKEFRN CC1=C(N2C[C@@H](c3ccc(F)cc3)[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CCC1=O ZINC000028961773 561984456 /nfs/dbraw/zinc/98/44/56/561984456.db2.gz BVHJWOSUNVNWPB-OECQAKIHSA-N 0 0 515.469 7.046 1 30 KKEFRN C[C@H](NC(=O)c1sc(-c2ccccc2F)nc1C(F)(F)F)c1cccc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000029041566 561991133 /nfs/dbraw/zinc/99/11/33/561991133.db2.gz XILFNMMCEYFBKD-AWEZNQCLSA-N 0 0 554.487 8.025 1 30 KKEFRN 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(=O)C(P(=O)(OC)OC)=C[C@@]34C)[C@@H]2C1 ZINC000029050758 561994209 /nfs/dbraw/zinc/99/42/09/561994209.db2.gz VWVUJJXTRBDAOF-VRDHBDTKSA-N 0 0 588.722 7.299 1 30 KKEFRN C=Cc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1 ZINC000029129162 562001673 /nfs/dbraw/zinc/00/16/73/562001673.db2.gz ILZREDWBHPKCJY-LJQANCHMSA-N 0 0 602.654 5.989 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(O[C@@H]4CCCCO4)c(OC)c3)C2=O)ccc1O[C@@H]1CCCCO1 ZINC000029127847 562000325 /nfs/dbraw/zinc/00/03/25/562000325.db2.gz NNOHQRYKMMXDKC-DCWFDTHKSA-N 0 0 520.622 6.345 1 30 KKEFRN N#Cc1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)c(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1C(F)(F)F ZINC000029129840 562002154 /nfs/dbraw/zinc/00/21/54/562002154.db2.gz ZJTGTVQCOSINSI-UHFFFAOYSA-N 0 0 601.387 8.140 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029227487 562008636 /nfs/dbraw/zinc/00/86/36/562008636.db2.gz XPYGGHVSFMUHLH-BWMZMNOPSA-N 0 0 524.586 6.790 1 30 KKEFRN N#CN=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 ZINC000029228806 562008836 /nfs/dbraw/zinc/00/88/36/562008836.db2.gz BLKCGOPIIGJFKX-BHTPUMDESA-N 0 0 630.792 7.092 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010458 /nfs/dbraw/zinc/01/04/58/562010458.db2.gz FSSQBHZRZQBXOF-XTMUTMJRSA-N 0 0 680.930 7.631 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011476 /nfs/dbraw/zinc/01/14/76/562011476.db2.gz YUNKJWXZMRWJLD-OUEPPIFMSA-N 0 0 637.861 7.741 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012381 /nfs/dbraw/zinc/01/23/81/562012381.db2.gz NPUBJTQGZQWMRB-RZXUUCPQSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319103 562012798 /nfs/dbraw/zinc/01/27/98/562012798.db2.gz KHDRUYNKMGWMPD-UWIUKRFYSA-N 0 0 732.962 8.452 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464839 562023971 /nfs/dbraw/zinc/02/39/71/562023971.db2.gz APUJKYQKFDVLIU-PMERELPUSA-N 0 0 717.889 7.636 1 30 KKEFRN 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@@H](C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029470502 562025367 /nfs/dbraw/zinc/02/53/67/562025367.db2.gz ZRGQUTKIGUGVHA-IOIKSAPNSA-N 0 0 621.862 8.338 1 30 KKEFRN CCC(=O)Oc1c2c(C#N)c(O)c(O)c(C(C)C)c2cc(C)c1-c1c(C)cc2c(c(C#N)c(O)c(O)c2C(C)C)c1OC(=O)CC ZINC000029483002 562027773 /nfs/dbraw/zinc/02/77/73/562027773.db2.gz AAVOEDYCRXZYKX-UHFFFAOYSA-N 0 0 624.690 7.720 1 30 KKEFRN CCCC(=O)Oc1c2c(C#N)c(O)c(O)c(C(C)C)c2cc(C)c1-c1c(C)cc2c(c(C#N)c(O)c(O)c2C(C)C)c1OC(=O)CCC ZINC000029483389 562027859 /nfs/dbraw/zinc/02/78/59/562027859.db2.gz MJGLZUQZRBWJLM-UHFFFAOYSA-N 0 0 652.744 8.500 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCC[S@@](=O)c1ccc(C#N)cc1 ZINC000029487516 562028588 /nfs/dbraw/zinc/02/85/88/562028588.db2.gz DZXNLBCSKWMDEI-SCDSGYJQSA-N 0 0 643.780 5.556 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(C#N)cc1 ZINC000029487528 562028730 /nfs/dbraw/zinc/02/87/30/562028730.db2.gz MSLQRUPGSIHLCT-IZZNHLLZSA-N 0 0 627.781 6.540 1 30 KKEFRN CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@@]21C ZINC000029545093 562029496 /nfs/dbraw/zinc/02/94/96/562029496.db2.gz GTMAHVHCPUOYON-NLAFEBBTSA-N 0 0 685.608 5.078 1 30 KKEFRN C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)[O-])cc2)c(Cl)c1 ZINC000029558418 562032532 /nfs/dbraw/zinc/03/25/32/562032532.db2.gz NFLKOACGNNGCMZ-FIPFOOKPSA-O 0 0 689.425 5.116 1 30 KKEFRN COc1cc(/C=C2\CC[C@H](C)c3c2nc(N)c(C#N)c3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000031894706 562036600 /nfs/dbraw/zinc/03/66/00/562036600.db2.gz HRDIXVDXJQRULA-HKJBKDEOSA-N 0 0 531.609 5.692 1 30 KKEFRN CC(=O)OCC(C)=C1C(OC(C)=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](OC(C)=O)[C@@H](C)CC[C@@H]12 ZINC000033917170 562037844 /nfs/dbraw/zinc/03/78/44/562037844.db2.gz IPTSNIQDTMWNTA-ICPFNNKMSA-N 0 0 530.702 6.413 1 30 KKEFRN CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C ZINC000033974936 562037963 /nfs/dbraw/zinc/03/79/63/562037963.db2.gz YRDNBEPFVBMTNP-CLJLJLNGSA-N 0 0 522.730 6.677 1 30 KKEFRN C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1OC)O2 ZINC000034644078 562039537 /nfs/dbraw/zinc/03/95/37/562039537.db2.gz XDMGZVFTNUJGRX-JOKIHGTQSA-N 0 0 509.624 5.672 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799702 562040584 /nfs/dbraw/zinc/04/05/84/562040584.db2.gz YHOPZJHJUCQYMX-MDZDMXLPSA-N 0 0 635.894 8.209 1 30 KKEFRN CS(=O)(=O)CCN(CC#N)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000034800083 562040796 /nfs/dbraw/zinc/04/07/96/562040796.db2.gz JGUKCUUOQNQOBB-UHFFFAOYSA-N 0 0 620.106 6.375 1 30 KKEFRN CCCCCCCCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000036179225 562049945 /nfs/dbraw/zinc/04/99/45/562049945.db2.gz NVAWZZQDFKVKHY-AJQTZOPKSA-N 0 0 589.821 7.284 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C ZINC000035835883 562045536 /nfs/dbraw/zinc/04/55/36/562045536.db2.gz MAEMKXZOQHJAPG-MKICQXMISA-N 0 0 504.623 6.649 1 30 KKEFRN CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000036189066 562050999 /nfs/dbraw/zinc/05/09/99/562050999.db2.gz SAJDFWWOBZTXQE-PUOVGHIGSA-N 0 0 592.746 8.523 1 30 KKEFRN CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000036241723 562052023 /nfs/dbraw/zinc/05/20/23/562052023.db2.gz SCYDFYZUCUYZBE-UHFFFAOYSA-N 0 0 610.744 8.408 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC ZINC000036241727 562052053 /nfs/dbraw/zinc/05/20/53/562052053.db2.gz CTLIFEAJGYNOGD-UHFFFAOYSA-N 0 0 638.798 9.188 1 30 KKEFRN Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)no1 ZINC000036268795 562052760 /nfs/dbraw/zinc/05/27/60/562052760.db2.gz PXYPUNRFIKKXFX-UHFFFAOYSA-N 0 0 564.667 6.250 1 30 KKEFRN CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc32)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000036268824 562052761 /nfs/dbraw/zinc/05/27/61/562052761.db2.gz QGELAKDHJSCTHV-UHFFFAOYSA-N 0 0 541.673 6.658 1 30 KKEFRN C[C@@H](O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268732 562052788 /nfs/dbraw/zinc/05/27/88/562052788.db2.gz YYRKCTWXRHKWET-ACJLOTCBSA-N 0 0 617.436 6.263 1 30 KKEFRN Cc1c[n+]([O-])cc(C)c1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268744 562052795 /nfs/dbraw/zinc/05/27/95/562052795.db2.gz TXQHCNQOCZKODH-LJQANCHMSA-N 0 0 601.437 6.826 1 30 KKEFRN Cc1cc(C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc[n+]1[O-] ZINC000036268747 562052811 /nfs/dbraw/zinc/05/28/11/562052811.db2.gz MOHJWHDAZYJUDJ-SFHVURJKSA-N 0 0 587.410 6.518 1 30 KKEFRN CCCCCCCCCCCCc1cnn([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)c1 ZINC000036331497 562056638 /nfs/dbraw/zinc/05/66/38/562056638.db2.gz LIMAZAKIEPWZBG-WJOKGBTCSA-N 0 0 535.729 7.600 1 30 KKEFRN CCCCCCCN(CCCCCCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331395 562056462 /nfs/dbraw/zinc/05/64/62/562056462.db2.gz XWEJWZFEURMNJW-UHFFFAOYSA-N 0 0 572.744 9.629 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1 ZINC000036331343 562056472 /nfs/dbraw/zinc/05/64/72/562056472.db2.gz HHVOCSMHQKWERV-HKBQPEDESA-N 0 0 531.789 8.360 1 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(C)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286534 562054679 /nfs/dbraw/zinc/05/46/79/562054679.db2.gz RXKGKIOBZCSYKJ-UHFFFAOYSA-N 0 0 597.801 5.739 1 30 KKEFRN CCCCCCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1 ZINC000036294659 562054801 /nfs/dbraw/zinc/05/48/01/562054801.db2.gz FNLDKDKBFWCHLX-UHFFFAOYSA-N 0 0 517.892 7.822 1 30 KKEFRN CCCCCCCCCCCCc1cn([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)cn1 ZINC000036331518 562056644 /nfs/dbraw/zinc/05/66/44/562056644.db2.gz HVJJIHHEOAANCE-WJOKGBTCSA-N 0 0 535.729 7.600 1 30 KKEFRN C[C@@H](O[C@H]1CC[C@@H](N(C)C(=O)Cc2cnc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324423 562055330 /nfs/dbraw/zinc/05/53/30/562055330.db2.gz XIRJXRDKXDGDJL-SBEIQJPNSA-N 0 0 557.510 6.680 1 30 KKEFRN CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Cc1ccccc1 ZINC000036331427 562056535 /nfs/dbraw/zinc/05/65/35/562056535.db2.gz CARPDOJXORCHLG-UHFFFAOYSA-N 0 0 582.858 9.578 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000036331464 562056547 /nfs/dbraw/zinc/05/65/47/562056547.db2.gz GULNXCGIOOZKLR-UHFFFAOYSA-N 0 0 630.902 11.178 1 30 KKEFRN CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F ZINC000036330903 562056041 /nfs/dbraw/zinc/05/60/41/562056041.db2.gz HVSPDDMQOSPCCO-UHFFFAOYSA-N 0 0 603.783 9.251 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(-c3ccccc3)cc2)n1 ZINC000036331095 562056198 /nfs/dbraw/zinc/05/61/98/562056198.db2.gz PLKISPZAORQQIW-MGBGTMOVSA-N 0 0 613.803 8.057 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccn1 ZINC000036331530 562056690 /nfs/dbraw/zinc/05/66/90/562056690.db2.gz FLVBUNDCSNJSKV-LJAQVGFWSA-N 0 0 508.747 8.515 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccn1 ZINC000036331532 562056700 /nfs/dbraw/zinc/05/67/00/562056700.db2.gz FLVBUNDCSNJSKV-GDLZYMKVSA-N 0 0 508.747 8.515 1 30 KKEFRN CCCCCCCCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349875 562057924 /nfs/dbraw/zinc/05/79/24/562057924.db2.gz YWOBUHFECKJZDY-UHFFFAOYSA-N 0 0 519.800 7.563 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1 ZINC000036350274 562058098 /nfs/dbraw/zinc/05/80/98/562058098.db2.gz GRPSBKQCPJSNPG-HOBUXHOXSA-N 0 0 555.844 8.188 1 30 KKEFRN C=C[C@@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N ZINC000036382880 562060004 /nfs/dbraw/zinc/06/00/04/562060004.db2.gz NCNZMZLYMSCKOK-ATIYNZHBSA-N 0 0 515.566 5.174 3 30 KKEFRN CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000036774721 562061637 /nfs/dbraw/zinc/06/16/37/562061637.db2.gz FGLRBWJRHKMZBP-FHWYALJWSA-N 0 0 720.952 5.333 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2CCCc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000037865355 562062119 /nfs/dbraw/zinc/06/21/19/562062119.db2.gz JOEKJFCNQQZWMQ-VKEKJUHYSA-N 0 0 561.807 6.138 1 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000038143025 562063709 /nfs/dbraw/zinc/06/37/09/562063709.db2.gz BTXZRPCLZHSJEQ-AFEGNUHBSA-N 0 0 568.720 6.260 3 30 KKEFRN CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O ZINC000038143024 562063716 /nfs/dbraw/zinc/06/37/16/562063716.db2.gz FJRRKSWXPJAURX-LVZFUZTISA-N 0 0 503.627 6.577 3 30 KKEFRN CCCCCCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(OC)=CC2=O ZINC000038152117 562067138 /nfs/dbraw/zinc/06/71/38/562067138.db2.gz DPHMTFCHJINIHM-UHFFFAOYSA-N 0 0 517.626 5.329 1 30 KKEFRN CCCCCCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 ZINC000038152178 562067158 /nfs/dbraw/zinc/06/71/58/562067158.db2.gz REBPIDHVMDNQHP-UHFFFAOYSA-N 0 0 537.660 6.466 1 30 KKEFRN CCCCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1 ZINC000038152975 562067522 /nfs/dbraw/zinc/06/75/22/562067522.db2.gz IVDKAAFMRVBVQS-UUWRZZSWSA-N 0 0 546.711 8.198 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000038153112 562067572 /nfs/dbraw/zinc/06/75/72/562067572.db2.gz KDSTUYFZFNXEGN-IXCJQBJRSA-N 0 0 505.769 7.676 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N=c2ccn(CC)cc2)C1 ZINC000038157347 562068810 /nfs/dbraw/zinc/06/88/10/562068810.db2.gz HJGMLIHBBWUCJL-BVRKHOPBSA-N 0 0 532.810 8.229 1 30 KKEFRN Fc1cc(CNc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc32)cc(F)c1F ZINC000038157633 562069205 /nfs/dbraw/zinc/06/92/05/562069205.db2.gz RBGVGWQVZFVNHY-UHFFFAOYSA-N 0 0 574.451 6.352 1 30 KKEFRN FC(F)(F)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc32)cc1 ZINC000038157647 562069384 /nfs/dbraw/zinc/06/93/84/562069384.db2.gz HNUQQTOMGPCNBP-UHFFFAOYSA-N 0 0 559.436 7.008 1 30 KKEFRN CN(C)C(=O)N1CCC2(C[C@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157825 562069387 /nfs/dbraw/zinc/06/93/87/562069387.db2.gz RDLMPEHXGRIGLG-SSEXGKCCSA-N 0 0 561.583 6.713 1 30 KKEFRN FC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc32)c1 ZINC000038157645 562069403 /nfs/dbraw/zinc/06/94/03/562069403.db2.gz XYBUBAWPEKATEM-UHFFFAOYSA-N 0 0 575.435 6.888 1 30 KKEFRN N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1 ZINC000038157824 562069439 /nfs/dbraw/zinc/06/94/39/562069439.db2.gz RTXJBKDZSRSMLJ-JGCGQSQUSA-N 0 0 587.621 7.247 1 30 KKEFRN Cn1cccc1C(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157842 562069563 /nfs/dbraw/zinc/06/95/63/562069563.db2.gz AIHZWBYMNAHLJI-UHFFFAOYSA-N 0 0 583.589 7.336 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2F)c1)C(F)(F)F ZINC000038157986 562070023 /nfs/dbraw/zinc/07/00/23/562070023.db2.gz KXSXYCSOMCYPSO-HXUWFJFHSA-N 0 0 539.394 6.924 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3cscc3C)c2)c1OC ZINC000038361380 562071040 /nfs/dbraw/zinc/07/10/40/562071040.db2.gz HDVCPCSWBHZAIY-UHFFFAOYSA-O 0 0 604.770 9.039 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(CC)c1 ZINC000038361363 562071059 /nfs/dbraw/zinc/07/10/59/562071059.db2.gz UOZZWWRBMARDSI-UHFFFAOYSA-O 0 0 586.799 9.757 1 30 KKEFRN CCCCCCCCCCCCCCOc1c(C)cc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C)c1C ZINC000038361399 562071157 /nfs/dbraw/zinc/07/11/57/562071157.db2.gz BSAHPTUEYOUIHM-UHFFFAOYSA-O 0 0 616.825 9.956 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1Cl ZINC000038361410 562071161 /nfs/dbraw/zinc/07/11/61/562071161.db2.gz RAJOMRXTZRLLHQ-UHFFFAOYSA-O 0 0 609.189 9.684 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1 ZINC000038361431 562071271 /nfs/dbraw/zinc/07/12/71/562071271.db2.gz LNHLDBMLADOKPB-MGBGTMOVSA-O 0 0 632.824 8.917 1 30 KKEFRN COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=N\O)cc(OC)c1OC ZINC000038579275 562072166 /nfs/dbraw/zinc/07/21/66/562072166.db2.gz DHMSZZBPGVEVKA-MMOVUQPMSA-N 0 0 523.670 6.430 1 30 KKEFRN S=C(N/N=C(C(=N/NC(=S)Nc1ccccc1)/c1ccccc1)\c1ccccc1)Nc1ccccc1 ZINC000038796562 562072283 /nfs/dbraw/zinc/07/22/83/562072283.db2.gz PPNUJBYQXJIQMK-YESHOFFLSA-N 0 0 508.676 5.768 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1F ZINC000040392752 562073858 /nfs/dbraw/zinc/07/38/58/562073858.db2.gz COHOAFADROTZOV-XLBBBYAWSA-N 0 0 504.776 7.127 1 30 KKEFRN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1 ZINC000040395129 562074343 /nfs/dbraw/zinc/07/43/43/562074343.db2.gz KYABFOTZZRQAMR-LJAQVGFWSA-N 0 0 501.026 7.082 1 30 in-vitro KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040429267 562076759 /nfs/dbraw/zinc/07/67/59/562076759.db2.gz INWIVGQRMMWWQD-UHFFFAOYSA-N 0 0 514.522 7.820 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccc(Cl)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000040650886 562078698 /nfs/dbraw/zinc/07/86/98/562078698.db2.gz MUOATLFUJHRSDH-NLBJRWGNSA-N 0 0 535.946 6.669 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(C)C[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000040880140 562082574 /nfs/dbraw/zinc/08/25/74/562082574.db2.gz KEJKQOCFAGEGJE-YZBCQSPHSA-N 0 0 513.491 6.737 1 30 KKEFRN O=C(CCCCCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1)NO ZINC000042805733 562089276 /nfs/dbraw/zinc/08/92/76/562089276.db2.gz LDVBJYSPVMJGPJ-PGUFJCEWSA-N 0 0 605.779 6.498 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000042806066 562089405 /nfs/dbraw/zinc/08/94/05/562089405.db2.gz FKPQGZKVKUXBGD-YZIMXUOZSA-N 0 0 602.900 10.003 1 30 KKEFRN COc1cc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)ccc1O ZINC000042806348 562089550 /nfs/dbraw/zinc/08/95/50/562089550.db2.gz KMXJENAJTXOUOJ-OAKZDBKWSA-N 0 0 616.839 8.892 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5CC)C[C@]4(C)[C@H]3CC[C@]12C ZINC000042802802 562087837 /nfs/dbraw/zinc/08/78/37/562087837.db2.gz PWNMMZYLDQFXCG-PJJXOIPMSA-N 0 0 545.812 7.616 1 30 KKEFRN CCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3cc(OC)cc(OC)c3)cc2)c1 ZINC000042803499 562088220 /nfs/dbraw/zinc/08/82/20/562088220.db2.gz LWUKLHHMWWYIOX-UHFFFAOYSA-N 0 0 591.774 7.687 1 30 KKEFRN CC(C)CC[C@H](C)CC[C@H](O)[C@]12[C@@H](O)CCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000103573645 560051987 /nfs/dbraw/zinc/05/19/87/560051987.db2.gz LRKBYAYREMHWEN-MMJCJKKTSA-N 0 0 572.783 5.097 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)CC[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000103539012 560052128 /nfs/dbraw/zinc/05/21/28/560052128.db2.gz RGJQZECPSYEPSD-OQXPXOCRSA-N 0 0 550.824 9.380 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C/C=C(\C)CO)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042399 560053645 /nfs/dbraw/zinc/05/36/45/560053645.db2.gz RVQVTDFIZLGSPU-VIODULMBSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@@]1(C)[C@H](C/C=C(\C)CO)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042387 560053660 /nfs/dbraw/zinc/05/36/60/560053660.db2.gz WAWNJTSHFZXFBV-PMHPTOEESA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@H](CC=C(C)C)C[C@@]1(CC=C(C)C)C(=O)C([C@H](CC(=O)OC)c2ccccc2)C(=O)C2=C1O[C@H](C)[C@@H](C)C2=O ZINC000095912341 560057278 /nfs/dbraw/zinc/05/72/78/560057278.db2.gz SRLGPZSINVALNG-VQKNZIRASA-N 0 0 574.758 7.888 1 30 biogenic,in-vitro KKEFRN COc1cc(O)c2c(c1C(=O)/C=C\c1ccc(O)cc1)O[C@@H](c1ccc(O)cc1)C[C@H]2C[C@@H](O)CCc1ccc(O)cc1 ZINC000095909998 560059264 /nfs/dbraw/zinc/05/92/64/560059264.db2.gz WVMXLWIYDSSCRW-MWCGTHQVSA-N 0 0 582.649 6.405 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CC1(c2ccnc(N)c2)CCCC1 ZINC000085594048 560064819 /nfs/dbraw/zinc/06/48/19/560064819.db2.gz HUYGDQFSCQWBDU-LCVIWTTQSA-N 0 0 574.674 5.564 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000085936996 560066228 /nfs/dbraw/zinc/06/62/28/560066228.db2.gz PASFAROVHZSTNQ-UHFFFAOYSA-N 0 0 578.834 10.382 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(OC)c3-c3cc4ccc(O)cc4cc3CO)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631962 560067704 /nfs/dbraw/zinc/06/77/04/560067704.db2.gz FBWAXVBNWHCSNE-GVXHDNQSSA-N 0 0 556.699 6.020 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2ccccc2)c1 ZINC000085630694 560068252 /nfs/dbraw/zinc/06/82/52/560068252.db2.gz SDMSEYWGLRPPMD-CCEZHUSRSA-N 0 0 514.666 6.462 1 30 biogenic,in-vitro KKEFRN CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)cc3-c3ccc(O)cc3)c2)CCCC1 ZINC000085629929 560068433 /nfs/dbraw/zinc/06/84/33/560068433.db2.gz LEWVERUKPVPTTO-LTGZKZEYSA-N 0 0 528.689 7.900 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085613205 560069628 /nfs/dbraw/zinc/06/96/28/560069628.db2.gz VJDKLMJTJDOWEK-ORIPQNMZSA-N 0 0 544.861 11.037 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)C[C@@H](C[NH2+]C)[C@@]1(O)CCC[C@H]1Cc1ccc[nH]1 ZINC000085492913 560075004 /nfs/dbraw/zinc/07/50/04/560075004.db2.gz DFLYUQVAHNUUQI-IAVYBDNKSA-N 0 0 535.790 5.224 1 30 biogenic,in-vitro KKEFRN Cc1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3c1ccccc1)O[C@H](c1ccccc1)CC2=O ZINC000014859625 560227301 /nfs/dbraw/zinc/22/73/01/560227301.db2.gz XFYRJHANHCHCTK-VXKWHMMOSA-N 0 0 522.597 6.390 1 30 in-vitro KKEFRN CSc1ncc([C@H]2C(C(=O)Cc3cccnc3)=C(C)NC(C)=C2C(O)=Cc2ccccn2)n1Cc1ccccc1 ZINC000043078478 562645727 /nfs/dbraw/zinc/64/57/27/562645727.db2.gz FXOMOSJNUXSTSU-HKBQPEDESA-N 0 0 549.700 5.302 1 30 KKEFRN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000043121628 562646159 /nfs/dbraw/zinc/64/61/59/562646159.db2.gz RXKYRNTUVZHZDB-WYMPLXKRSA-N 0 0 528.160 5.379 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000043128336 562646290 /nfs/dbraw/zinc/64/62/90/562646290.db2.gz LCHQXHIDQDEBPD-XLIONFOSSA-N 0 0 610.481 6.618 1 30 KKEFRN CCCCCCCCCCCCCO[C@H](CNC(=O)CCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043307557 562647547 /nfs/dbraw/zinc/64/75/47/562647547.db2.gz SKLPMACMKCGAMO-XMMPIXPASA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000043307895 562647615 /nfs/dbraw/zinc/64/76/15/562647615.db2.gz IGNBUHFDTGWPPZ-UHFFFAOYSA-N 0 0 567.946 10.196 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCCCC[N+](C)(C)C)OC(C)=O ZINC000043352544 562647930 /nfs/dbraw/zinc/64/79/30/562647930.db2.gz QQZWVMDXUXONSZ-MUUNZHRXSA-O 0 0 552.754 7.036 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(-c2coc3cc(OCCCCCCCCCCCC)ccc3c2=O)cc1 ZINC000043352776 562647982 /nfs/dbraw/zinc/64/79/82/562647982.db2.gz XDZWNLHDIIIMHM-UHFFFAOYSA-N 0 0 590.889 12.059 1 30 KKEFRN CCCCCCCCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1OCCCCCCCCCC ZINC000043356699 562648005 /nfs/dbraw/zinc/64/80/05/562648005.db2.gz UXXHAXCREXGNQE-UHFFFAOYSA-N 0 0 618.928 11.401 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]56C[C@@]35[C@@H](C[C@]12C)O[C@H]6C[C@H](OC(C)=O)[C@@]4(C)C(=O)OC)C(C)C ZINC000043356675 562648006 /nfs/dbraw/zinc/64/80/06/562648006.db2.gz JISKPKRVVHQSMV-ISIDXMIOSA-N 0 0 540.785 7.126 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OC[C@H](C)[N+](C)(C)C)OC ZINC000043379862 562648114 /nfs/dbraw/zinc/64/81/14/562648114.db2.gz WEUZVLQFQLYWEW-WUFINQPMSA-O 0 0 538.771 7.508 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000043381909 562648130 /nfs/dbraw/zinc/64/81/30/562648130.db2.gz REJNPBWSTWIVAM-UHFFFAOYSA-N 0 0 585.855 8.030 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000043381915 562648143 /nfs/dbraw/zinc/64/81/43/562648143.db2.gz SJAIJFRMSWEAQF-UHFFFAOYSA-N 0 0 624.892 7.615 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC ZINC000043379955 562648157 /nfs/dbraw/zinc/64/81/57/562648157.db2.gz WEUZVLQFQLYWEW-VSGBNLITSA-O 0 0 538.771 7.508 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H]2CCCC=C2C)C=C[C@@]12CO2 ZINC000043381913 562648162 /nfs/dbraw/zinc/64/81/62/562648162.db2.gz SQAFAAHXHPYBLA-HGNBRQRYSA-N 0 0 500.764 8.406 1 30 KKEFRN CCCCCCCc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000043397156 562648230 /nfs/dbraw/zinc/64/82/30/562648230.db2.gz KXXJWHCSEFZDDB-LJQANCHMSA-N 0 0 623.269 5.861 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043409350 562648281 /nfs/dbraw/zinc/64/82/81/562648281.db2.gz OSQYAMHUVCLTTL-KGOIIUCWSA-N 0 0 599.853 6.226 1 30 KKEFRN C=C(C)C(=O)OCCOC(=O)/C(C)=C/c1ccc(OCCCCCCCCCCCCCCCC)cc1 ZINC000043411864 562648354 /nfs/dbraw/zinc/64/83/54/562648354.db2.gz KJJZTRQUURHQFJ-BYCLXTJYSA-N 0 0 514.747 8.613 1 30 KKEFRN C=C(C)C(=O)OCCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCCCCCC)cc1 ZINC000043411796 562648362 /nfs/dbraw/zinc/64/83/62/562648362.db2.gz PRJMWYKPPADMHM-DARPEHSRSA-N 0 0 514.747 8.613 1 30 KKEFRN O=C(Nc1ccc(CCCCc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443117 562648497 /nfs/dbraw/zinc/64/84/97/562648497.db2.gz NNAHCNPNLZJICV-UHFFFAOYSA-N 0 0 613.325 6.078 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439584 562648504 /nfs/dbraw/zinc/64/85/04/562648504.db2.gz ILLILTKBYHPOIA-HHHXNRCGSA-O 0 0 566.737 6.563 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000043469898 562648635 /nfs/dbraw/zinc/64/86/35/562648635.db2.gz JUPYHOBMLKIBKI-PGUFJCEWSA-N 0 0 564.880 9.305 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000043469893 562648643 /nfs/dbraw/zinc/64/86/43/562648643.db2.gz JUPYHOBMLKIBKI-DHUJRADRSA-N 0 0 564.880 9.305 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000043469973 562648649 /nfs/dbraw/zinc/64/86/49/562648649.db2.gz FGYDANFBUIXEML-XRKRLSELSA-N 0 0 500.632 6.798 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1N[C@@H](c2ccc(N(C)C)cc2)SC1(C)C ZINC000043470089 562648656 /nfs/dbraw/zinc/64/86/56/562648656.db2.gz VTBCKHCSCWRIRR-BVRKHOPBSA-N 0 0 531.895 8.613 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccc(OC)cc2)C[C@@H](O)C[C@@H]1O ZINC000043511524 562648751 /nfs/dbraw/zinc/64/87/51/562648751.db2.gz NZSDGHQQGJIFKV-NBZAMNJISA-N 0 0 563.779 5.714 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000043523657 562648863 /nfs/dbraw/zinc/64/88/63/562648863.db2.gz NZGHXKMUEBZPLG-MSCDWDARSA-N 0 0 533.753 5.706 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2Cc2ccc(OC)cc2)C[C@@H](O)C[C@@H]1O ZINC000043523989 562648887 /nfs/dbraw/zinc/64/88/87/562648887.db2.gz NZSDGHQQGJIFKV-JMKGMVRFSA-N 0 0 563.779 5.714 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)cc3)c2)C1=O ZINC000043524044 562648900 /nfs/dbraw/zinc/64/89/00/562648900.db2.gz KQIJGAJKYSAURK-VJGNERBWSA-N 0 0 525.665 5.074 1 30 KKEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N[C@@H](C)c3ccccc3)C=CC(=O)[C@@]21C ZINC000043531795 562649172 /nfs/dbraw/zinc/64/91/72/562649172.db2.gz PKBUOHOLMVTLKL-DJZNJWATSA-N 0 0 587.713 5.056 1 30 KKEFRN CCOC(=O)CC=C(C(=O)C=Cc1ccc(O[C@@H]2CCCCO2)c(OC)c1)C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1 ZINC000043531971 562649205 /nfs/dbraw/zinc/64/92/05/562649205.db2.gz SLQOHESBGLRUMR-IKENNULUSA-N 0 0 634.722 6.742 1 30 KKEFRN C=C1CCCC(C)(C)[C@@H]1C[C@H](OC(=O)c1ccccc1)/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000043552609 562649652 /nfs/dbraw/zinc/64/96/52/562649652.db2.gz PUPSZAFUUHIATB-OIUFFDPKSA-N 0 0 548.852 9.705 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OCCn1c(=O)c(F)cn([C@H]2CCCO2)c1=O ZINC000043569766 562649885 /nfs/dbraw/zinc/64/98/85/562649885.db2.gz HWKIXWZGWMMOMT-HAAQQRBASA-N 0 0 508.675 6.039 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000043569779 562649906 /nfs/dbraw/zinc/64/99/06/562649906.db2.gz JSIMJZDWYKAZQS-PWUYWRBVSA-N 0 0 522.796 7.014 1 30 KKEFRN CCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000043574748 562649944 /nfs/dbraw/zinc/64/99/44/562649944.db2.gz PMOSKGLLDFIAMN-OJQICJQXSA-N 0 0 538.699 10.534 1 30 KKEFRN CCCCCCCCCCCCCCc1sc2nc(SC)n(-c3ccc(OC)cc3)c(=O)c2c1C ZINC000043587530 562650084 /nfs/dbraw/zinc/65/00/84/562650084.db2.gz CEIDZUALISDQLN-UHFFFAOYSA-N 0 0 514.801 8.730 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000043620391 562650270 /nfs/dbraw/zinc/65/02/70/562650270.db2.gz IQHFHNJIULBGBL-CQTOTRCISA-N 0 0 594.789 7.942 1 30 KKEFRN CCCCCCCCCCCCCCCCOC(C)(C)[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043649707 562650642 /nfs/dbraw/zinc/65/06/42/562650642.db2.gz VWNCYSBSUWHVEY-HHHXNRCGSA-O 0 0 552.754 7.034 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)OC[C@H](O)COC(C)=O)cc1 ZINC000043664435 562650711 /nfs/dbraw/zinc/65/07/11/562650711.db2.gz BEJVCWGDQUUNLL-GDLZYMKVSA-N 0 0 519.723 6.602 1 30 KKEFRN CCCCCCCCOC(=O)[C@@]1(C(=O)[O-])Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000043683186 562650776 /nfs/dbraw/zinc/65/07/76/562650776.db2.gz OIHBOICIEOABQU-LEBAXDHQSA-N 0 0 534.049 5.050 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(CC(P(=O)(OC)OC)P(=O)(OC)OC)cc1 ZINC000043706418 562650842 /nfs/dbraw/zinc/65/08/42/562650842.db2.gz QFBBYFJOZWUZDU-UHFFFAOYSA-N 0 0 534.611 8.607 1 30 KKEFRN CCCCCCCCc1ccc(CC[C@H](C[C@@H](O)P(=O)(OCC)OCC)NC(=O)OC(C)(C)C)cc1 ZINC000043845639 562650987 /nfs/dbraw/zinc/65/09/87/562650987.db2.gz ULTLBZMFMUNJHQ-FTJBHMTQSA-N 0 0 527.683 7.390 1 30 KKEFRN 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562654560 /nfs/dbraw/zinc/65/45/60/562654560.db2.gz FHZKLFIPDDMQDJ-PBTGMSJYSA-N 0 0 637.865 9.394 1 30 in-vitro KKEFRN COc1ccc(/N=N/C(=N\c2nc(-c3c4ccccc4[nH]c3-c3ccc(Cl)cc3)cs2)c2c(C)[nH]c3ccccc32)cc1 ZINC000044351593 562654738 /nfs/dbraw/zinc/65/47/38/562654738.db2.gz AMRUVBDOBLWXJL-FLMDYGGYSA-N 0 0 601.135 10.272 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 ZINC000044358933 562655397 /nfs/dbraw/zinc/65/53/97/562655397.db2.gz MQDLWAZVZNQKMP-UHFFFAOYSA-N 0 0 556.622 10.057 1 30 KKEFRN C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@H]12 ZINC000044359904 562655529 /nfs/dbraw/zinc/65/55/29/562655529.db2.gz JBJFRKWRIKWVNW-JEOQILFISA-N 0 0 527.665 6.141 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000044360793 562655646 /nfs/dbraw/zinc/65/56/46/562655646.db2.gz DXOTYJGJWCYFMN-RXKIXCGOSA-N 0 0 554.783 8.007 1 30 KKEFRN 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O=C(/C(=C\c1c[nH]c2ccccc12)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064516857 562706565 /nfs/dbraw/zinc/70/65/65/562706565.db2.gz UBKUYLXNAPVHPP-LPYMAVHISA-N 0 0 513.254 7.709 1 30 KKEFRN Cc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064527590 562707044 /nfs/dbraw/zinc/70/70/44/562707044.db2.gz JGRQJJSAVBZHLI-WYMPLXKRSA-N 0 0 528.855 6.731 1 30 KKEFRN O=C(/C(=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000064527729 562707159 /nfs/dbraw/zinc/70/71/59/562707159.db2.gz DBOHNMUHJVAMET-MTDXEUNCSA-N 0 0 537.464 7.411 1 30 KKEFRN CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12 ZINC000064539057 562707482 /nfs/dbraw/zinc/70/74/82/562707482.db2.gz XJCSIGHRPMXCCH-UHFFFAOYSA-N 0 0 558.638 7.056 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC ZINC000064549659 562708085 /nfs/dbraw/zinc/70/80/85/562708085.db2.gz FLZUSMRJISRMKG-UHFFFAOYSA-N 0 0 607.513 9.311 1 30 KKEFRN Cc1ccc(COc2ccc(/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc3cccc4cccnc43)cc2)cc1 ZINC000064549602 562708114 /nfs/dbraw/zinc/70/81/14/562708114.db2.gz XAAMUBXLVPUKQS-SCMVIPGPSA-N 0 0 580.685 5.715 1 30 KKEFRN CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](Cc3ccccc3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1 ZINC000064549564 562708117 /nfs/dbraw/zinc/70/81/17/562708117.db2.gz SDBNYBMBPYRBSJ-ASVWTAOFSA-N 0 0 605.682 5.812 1 30 KKEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064553374 562708241 /nfs/dbraw/zinc/70/82/41/562708241.db2.gz USELJCTZJYSJEC-UDWIEESQSA-N 0 0 569.202 5.957 1 30 KKEFRN COc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1O ZINC000064553063 562708221 /nfs/dbraw/zinc/70/82/21/562708221.db2.gz XZTAOWJBEYPTLG-FYJGNVAPSA-N 0 0 507.789 5.514 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C)ccc1OC ZINC000064559401 562708398 /nfs/dbraw/zinc/70/83/98/562708398.db2.gz UAWNEPYRVGRNHS-UHFFFAOYSA-N 0 0 579.459 8.496 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H](O)/C=C\CO)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 ZINC000064585883 562708797 /nfs/dbraw/zinc/70/87/97/562708797.db2.gz XMBKFEBZBCBAQH-IGVNNEMVSA-N 0 0 540.829 7.485 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc4c3OCCO4)N(Cc3ccco3)C2=O)cc1 ZINC000066079927 562710669 /nfs/dbraw/zinc/71/06/69/562710669.db2.gz HQJYLQGMUAYPBU-LRLYEXDGSA-N 0 0 626.691 5.809 1 30 KKEFRN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097375 562710818 /nfs/dbraw/zinc/71/08/18/562710818.db2.gz VBIWNEWXJJXTHW-CCRVALSPSA-N 0 0 596.684 6.095 1 30 KKEFRN CCCCCCCCC1=NC(=O)N=C1CCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 ZINC000066105154 562711804 /nfs/dbraw/zinc/71/18/04/562711804.db2.gz JWUSXWSAPMYHNB-MHZLTWQESA-N 0 0 547.165 7.442 1 30 KKEFRN CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)NC3(C)C)[C@@H]2C1 ZINC000066112765 562712090 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ZINC000095559292 562762707 /nfs/dbraw/zinc/76/27/07/562762707.db2.gz DDPAJAXJVXTQAL-ZKIPWHRESA-N 0 0 561.767 6.308 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000095559824 562762909 /nfs/dbraw/zinc/76/29/09/562762909.db2.gz IKTZTTNODAQYEE-SHJVOTKUSA-N 0 0 569.787 6.895 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccc(C)cc2)ccc1O ZINC000095561831 562763520 /nfs/dbraw/zinc/76/35/20/562763520.db2.gz QIAAQRLRAIHEHI-KCZUZJKOSA-N 0 0 602.712 7.696 1 30 KKEFRN CCCCCCCCN(CCCCCCCC)c1c(-c2c3ccccc3cc3ccccc32)nc2ccccn21 ZINC000095562450 562763741 /nfs/dbraw/zinc/76/37/41/562763741.db2.gz BMTUGOHKWINPAQ-UHFFFAOYSA-N 0 0 533.804 10.835 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccc(Cl)cc2)ccc1O ZINC000095563746 562764062 /nfs/dbraw/zinc/76/40/62/562764062.db2.gz KAXMLGIEUUZAMD-WOMJCMNKSA-N 0 0 623.130 8.041 1 30 KKEFRN 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/nfs/dbraw/zinc/76/82/69/562768269.db2.gz PAJOKDKZPCDJOY-NLGDKJDOSA-N 0 0 540.745 5.816 3 30 KKEFRN COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1C#Cc1ccnc(C)c1 ZINC000095572529 562769431 /nfs/dbraw/zinc/76/94/31/562769431.db2.gz UCAYRAAMCFXQNB-SANMLTNESA-N 0 0 549.528 5.279 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccccc1)[C@H]2c1ccccc1 ZINC000095573975 562769827 /nfs/dbraw/zinc/76/98/27/562769827.db2.gz ZZOKRSQSLSCEAE-ZAQUEYBZSA-N 0 0 690.844 8.673 1 30 KKEFRN 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)c5nccnc5C[C@@]34C)[C@@H]2C1 ZINC000095574707 562770043 /nfs/dbraw/zinc/77/00/43/562770043.db2.gz WHKLRIULUAHXON-VRDHBDTKSA-N 0 0 518.742 6.644 1 30 KKEFRN O=C(NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)[C@](O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F ZINC000095575495 562770339 /nfs/dbraw/zinc/77/03/39/562770339.db2.gz IFYAGVZPYUZBML-GDLZYMKVSA-N 0 0 599.506 7.188 1 30 KKEFRN O=C(C1=C(OCc2ccccc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095575866 562770475 /nfs/dbraw/zinc/77/04/75/562770475.db2.gz SKJHKJWPPNWDHP-HHHXNRCGSA-N 0 0 556.460 5.973 1 30 KKEFRN O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000095576523 562770679 /nfs/dbraw/zinc/77/06/79/562770679.db2.gz RNXGTSBASNJDAB-UHFFFAOYSA-N 0 0 562.432 6.459 1 30 KKEFRN O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC(F)(F)C(F)(F)C1 ZINC000095577157 562770898 /nfs/dbraw/zinc/77/08/98/562770898.db2.gz YDKKQJIIYDKIGB-QHCPKHFHSA-N 0 0 611.892 6.893 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(Br)cc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095577551 562771035 /nfs/dbraw/zinc/77/10/35/562771035.db2.gz WOBXABBIVDFJLX-MHZLTWQESA-N 0 0 620.345 6.631 1 30 KKEFRN CC(C)(C)[C@H](NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095578877 562771390 /nfs/dbraw/zinc/77/13/90/562771390.db2.gz BGYCQUQQDAZQFJ-UKILVPOCSA-N 0 0 586.545 5.031 1 30 KKEFRN COc1ccc(CNC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(-c3ccccc3)cc2)cc1 ZINC000095579798 562771638 /nfs/dbraw/zinc/77/16/38/562771638.db2.gz HUHDFBZXNDROSZ-SSEXGKCCSA-N 0 0 506.646 6.283 1 30 KKEFRN COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccc(C(=O)Nc4ccccc4)cc3nc2N2CCCCCC2)c1 ZINC000095585253 562773532 /nfs/dbraw/zinc/77/35/32/562773532.db2.gz TWKTZRQIKMITTE-AREMUKBSSA-N 0 0 548.647 5.195 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C/c1ccc(Cl)s1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000095587820 562774452 /nfs/dbraw/zinc/77/44/52/562774452.db2.gz FOPNAFPHTNCECC-FGNFEZKTSA-N 0 0 635.186 5.037 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095590815 562775381 /nfs/dbraw/zinc/77/53/81/562775381.db2.gz IDVSJILUJYQXRX-PSXMRANNSA-N 0 0 518.760 7.977 1 30 KKEFRN CCOC(=O)c1cc2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc([C@@H](C)CC)c2oc1=O ZINC000095593207 562776114 /nfs/dbraw/zinc/77/61/14/562776114.db2.gz LKWQXDPQOKDNEU-IZHWHUGBSA-N 0 0 521.610 5.260 1 30 KKEFRN Cc1nccn1CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCn4ccnc4C)cc3)C2=O)cc1 ZINC000095595376 562776718 /nfs/dbraw/zinc/77/67/18/562776718.db2.gz QAXVCLYTOWKDSA-GPAWKIAZSA-N 0 0 508.622 5.684 1 30 KKEFRN N#Cc1c(N)nc2sc(C(=O)c3ccccc3Cl)c(N)c2c1-c1ccccc1I ZINC000095595931 562776828 /nfs/dbraw/zinc/77/68/28/562776828.db2.gz MCKVTRYPYWLNDP-UHFFFAOYSA-N 0 0 530.778 5.488 1 30 KKEFRN CCCCCCCCN1C[C@H](Cc2cc3ccccc3c3ccccc23)N(c2ccccc2)c2ccccc2C1=O ZINC000095600375 562778840 /nfs/dbraw/zinc/77/88/40/562778840.db2.gz AKMYTGXRWLDQEZ-YTTGMZPUSA-N 0 0 540.751 9.559 3 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C ZINC000095604737 562781141 /nfs/dbraw/zinc/78/11/41/562781141.db2.gz GCIPPHRALACBPJ-KHPPLWFESA-N 0 0 527.797 9.615 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccccc1)=C[C@@H]3c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000095605828 562781768 /nfs/dbraw/zinc/78/17/68/562781768.db2.gz AZOYGBCAAHWOHO-HXUWFJFHSA-N 0 0 557.997 6.591 1 30 KKEFRN CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(c2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccc2cnccc21 ZINC000095608795 562783738 /nfs/dbraw/zinc/78/37/38/562783738.db2.gz SUBAQDYJDLEIEN-BHVANESWSA-N 0 0 746.871 5.003 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000095609827 562783996 /nfs/dbraw/zinc/78/39/96/562783996.db2.gz IZJMSRJODPZDOK-KBBUFFPQSA-N 0 0 755.012 9.025 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CP(=O)(OCC)OCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095609862 562784045 /nfs/dbraw/zinc/78/40/45/562784045.db2.gz LAOARKRBJRGTEY-JAJYFRJFSA-N 0 0 757.949 9.932 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=CP(=O)(OCC)OCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095609861 562784052 /nfs/dbraw/zinc/78/40/52/562784052.db2.gz LAOARKRBJRGTEY-APEQKLLCSA-N 0 0 757.949 9.932 1 30 KKEFRN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl ZINC000095611468 562785072 /nfs/dbraw/zinc/78/50/72/562785072.db2.gz GEYYELXISHWILS-UHFFFAOYSA-N 0 0 731.790 5.232 1 30 KKEFRN C=C(C)[C@H]1C(=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 562785191 /nfs/dbraw/zinc/78/51/91/562785191.db2.gz WEKRCGPVRZAJPE-WFKXUUPUSA-N 0 0 785.042 7.896 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(COCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000095612039 562785216 /nfs/dbraw/zinc/78/52/16/562785216.db2.gz ZEBAPLYBEXTAPK-GIFVKMEKSA-N 0 0 780.351 7.202 1 30 KKEFRN C=C(C)[C@H]1C(=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 562785223 /nfs/dbraw/zinc/78/52/23/562785223.db2.gz WEKRCGPVRZAJPE-SKMPHOSFSA-N 0 0 785.042 7.896 1 30 KKEFRN C=C(C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3C=CCOC[C@]3([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]21)c1ccccc1[S@](C)=O ZINC000095612673 562785725 /nfs/dbraw/zinc/78/57/25/562785725.db2.gz SNKOOUUORPXFPJ-FAGWPYRBSA-N 0 0 754.939 5.506 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC4(CC(Cc5ccccc5)=NO4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095612906 562785899 /nfs/dbraw/zinc/78/58/99/562785899.db2.gz WPDFQZLKJJZIJX-WJOKGBTCSA-N 0 0 756.951 7.171 1 30 KKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000095615558 562787349 /nfs/dbraw/zinc/78/73/49/562787349.db2.gz BDDWBUPMEFMPPN-BUWRXKIYSA-N 0 0 509.597 7.660 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O ZINC000095615607 562787396 /nfs/dbraw/zinc/78/73/96/562787396.db2.gz BALKAFKOOJUWBH-ITTWOECOSA-N 0 0 788.931 6.889 1 30 KKEFRN CCCCCCc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095616250 562787839 /nfs/dbraw/zinc/78/78/39/562787839.db2.gz VENXMVWXHGPEGO-UHFFFAOYSA-N 0 0 802.558 9.369 1 30 KKEFRN CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1 ZINC000096085772 562790363 /nfs/dbraw/zinc/79/03/63/562790363.db2.gz GHNAMLOEGLSFMB-ZHMMVFJOSA-N 0 0 528.771 5.094 1 30 in-vitro KKEFRN CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/C=N/OC(C)(C)C)cc2n1Cc1ccccc1 ZINC000096172239 562791314 /nfs/dbraw/zinc/79/13/14/562791314.db2.gz JEGKZPVHAYTSHK-MWBNBJEGSA-N 0 0 517.620 7.170 1 30 KKEFRN CCOC(=O)Nc1nc2n(n1)[C@@H](c1ccc(C#N)cc1)C(C(=O)OCC)=C(C)N2c1cccc(C(F)(F)F)c1 ZINC000096175705 562791852 /nfs/dbraw/zinc/79/18/52/562791852.db2.gz QBVDWPXCZXFHSV-NRFANRHFSA-N 0 0 540.502 5.315 1 30 KKEFRN CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O ZINC000096258632 562792905 /nfs/dbraw/zinc/79/29/05/562792905.db2.gz AFLCDYWHGOSLJQ-LXGHJNSBSA-N 0 0 684.742 5.311 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C ZINC000096258628 562792910 /nfs/dbraw/zinc/79/29/10/562792910.db2.gz KCVZIKOQIUERQO-UQGXDOBHSA-N 0 0 698.769 5.557 1 30 KKEFRN C[C@@]12CO[C@@H](c3cccc4ccccc43)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000096272257 562794033 /nfs/dbraw/zinc/79/40/33/562794033.db2.gz ABAFUEDZNZDZEN-RMUOXLJFSA-N 0 0 724.810 7.693 1 30 KKEFRN CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc31)[C@@H]1CSCN1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272729 562794149 /nfs/dbraw/zinc/79/41/49/562794149.db2.gz NYHXERAQTBJURR-BROUMEEFSA-N 0 0 642.824 8.295 1 30 KKEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284559 562795174 /nfs/dbraw/zinc/79/51/74/562795174.db2.gz SYQCWEBXGKFEOO-MHZLTWQESA-N 0 0 519.623 5.919 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286407 562796162 /nfs/dbraw/zinc/79/61/62/562796162.db2.gz YJEHDWIPGKAQHO-SRWWWFMASA-N 0 0 648.709 5.451 1 30 KKEFRN COc1cc(/C=C/C(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O ZINC000096902564 562797496 /nfs/dbraw/zinc/79/74/96/562797496.db2.gz ZVGREMLOMIBGBX-RRBIZOHDSA-N 0 0 590.842 8.072 1 30 KKEFRN C[C@@H]([C@H]1CC[C@@H]2[C@H]3C(=CC[C@]12C)[C@@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@@H]13)[C@H]1C[C@@]2(C)O[C@](c3cccnc3)(OC2(C)C)O1 ZINC000096904611 562798392 /nfs/dbraw/zinc/79/83/92/562798392.db2.gz BJKGLGPBYJCOBX-NEFLCHBGSA-N 0 0 549.708 5.673 1 30 KKEFRN C[C@@H]([C@H]1CC[C@H]2[C@H]3C(=CC[C@]12C)[C@@H](C)[C@]1(CCC(=O)O1)[C@@H]1O[C@@H]13)[C@H]1C[C@@]2(C)O[C@](c3cccnc3)(OC2(C)C)O1 ZINC000096904612 562798405 /nfs/dbraw/zinc/79/84/05/562798405.db2.gz BJKGLGPBYJCOBX-RJJQOIBISA-N 0 0 549.708 5.673 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@]4(C[C@@H](c5cc(Cl)ccc5Cl)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906669 562798820 /nfs/dbraw/zinc/79/88/20/562798820.db2.gz ZUSJKJWRGDYPIV-OXFPBINNSA-N 0 0 510.417 6.412 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@@]4(C[C@@H](c5cc(Cl)ccc5Cl)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906670 562798836 /nfs/dbraw/zinc/79/88/36/562798836.db2.gz ZUSJKJWRGDYPIV-MXAPZDLESA-N 0 0 510.417 6.412 1 30 KKEFRN COc1ccc([C@@H]2C[C@@]3(ON2c2ccccc2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1Br ZINC000096906681 562798842 /nfs/dbraw/zinc/79/88/42/562798842.db2.gz WUQVYYITCVOYDQ-GCXBGTGBSA-N 0 0 550.449 5.877 1 30 KKEFRN O=C(Nc1cccc(Oc2nccc(C(F)(F)F)c2Cl)c1)[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000096907606 562799141 /nfs/dbraw/zinc/79/91/41/562799141.db2.gz HDWQAFMWZBIDIW-AWEZNQCLSA-N 0 0 639.902 8.075 1 30 KKEFRN C[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(CC#N)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000096922120 562801684 /nfs/dbraw/zinc/80/16/84/562801684.db2.gz YVPFEMBOFBBRDQ-BZGBWEBFSA-N 0 0 650.908 8.603 1 30 KKEFRN C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000096922391 562801800 /nfs/dbraw/zinc/80/18/00/562801800.db2.gz DONYQPIDLOHRDV-LMFJRXFRSA-N 0 0 596.717 5.337 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1[C@@H]2c1cccs1 ZINC000096926818 562802324 /nfs/dbraw/zinc/80/23/24/562802324.db2.gz KLFCAUZOAGBXDM-GOSISDBHSA-N 0 0 530.383 6.140 1 30 KKEFRN C[C@@](O)(c1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3[C@](C)(O)c3ccccc3)cc2)cc1 ZINC000096926981 562802533 /nfs/dbraw/zinc/80/25/33/562802533.db2.gz MYRICNIFBATRIX-JEGXQRANSA-N 0 0 642.800 5.623 1 30 KKEFRN COc1ccc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1OC ZINC000096931324 562803251 /nfs/dbraw/zinc/80/32/51/562803251.db2.gz GJMSKFAYFHJDNZ-SDQBBNPISA-N 0 0 546.561 5.289 1 30 KKEFRN CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=C(Cl)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000096932661 562803447 /nfs/dbraw/zinc/80/34/47/562803447.db2.gz NNXSGTMTWHSRNL-FBZZRPADSA-N 0 0 536.072 6.735 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1ccccc1F ZINC000096932712 562803514 /nfs/dbraw/zinc/80/35/14/562803514.db2.gz FTBARIGNSACWMH-SSXXBGJTSA-N 0 0 631.751 7.551 1 30 KKEFRN CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)[C@]12c1ccccc1N(CN1CCOCC1)C2=O ZINC000096934429 562803894 /nfs/dbraw/zinc/80/38/94/562803894.db2.gz GYXQQMOQMQBUFV-YOPYRGCGSA-N 0 0 685.479 7.684 1 30 KKEFRN O=S(=O)(NCc1c(-c2ccccc2F)ccnc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096935331 562804067 /nfs/dbraw/zinc/80/40/67/562804067.db2.gz AXLREWOYOXGTNE-UHFFFAOYSA-N 0 0 554.487 7.071 1 30 KKEFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2ccc(F)cc2)n1 ZINC000098082448 562805237 /nfs/dbraw/zinc/80/52/37/562805237.db2.gz OYCQBQKUVUCARI-NSKAYECMSA-N 0 0 566.453 5.422 1 30 KKEFRN Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccccc4nc3Sc3ccc(Cl)cc3)c2C#N)cc1 ZINC000098082531 562805285 /nfs/dbraw/zinc/80/52/85/562805285.db2.gz YNNBFWYEHXHJED-UHFFFAOYSA-N 0 0 536.085 7.887 1 30 KKEFRN N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](CCc3ccccc3)[C@@H](O)[C@@H]2Cc2ccccc2)ccc1F ZINC000098083696 562805495 /nfs/dbraw/zinc/80/54/95/562805495.db2.gz DGXSQEWJDPUAGM-XKKJXBDVSA-N 0 0 533.647 6.109 1 30 KKEFRN Cc1ccc(C2=N/C(=N/N=C(/C[n+]3c4ccccc4c(C(=O)[O-])cc3-c3ccccc3)c3ccccc3)SC2)cc1 ZINC000098083888 562805514 /nfs/dbraw/zinc/80/55/14/562805514.db2.gz BFGADEXBHKXGBD-VMEISOJASA-O 0 0 555.683 6.797 1 30 KKEFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)n2/N=C/c2ccc(F)cc2)n1 ZINC000098084410 562805659 /nfs/dbraw/zinc/80/56/59/562805659.db2.gz PHVKCSXNQXVRPI-OPEKNORGSA-N 0 0 504.012 5.174 1 30 KKEFRN CCCCCCCCCCCCN1C(=O)N(Cc2ccccc2)C(=O)C[C@@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000098085321 562805860 /nfs/dbraw/zinc/80/58/60/562805860.db2.gz VZRWNPJHXVDDHQ-KRZJEZTLSA-N 0 0 544.733 6.022 1 30 KKEFRN CC[C@H](C)C[C@H](C)C=C(C)C=CC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C=CC[C@@H]4C)OC=C3[C@@H]12 ZINC000100070679 562806642 /nfs/dbraw/zinc/80/66/42/562806642.db2.gz HOGGEAXXACLKBX-YEWKYRRUSA-N 0 0 518.650 5.767 1 30 in-vitro KKEFRN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885188 562808422 /nfs/dbraw/zinc/80/84/22/562808422.db2.gz JNITXAZPXYQJBC-DLFZDVPBSA-N 0 0 533.690 6.912 1 30 KKEFRN CCCCCCc1cc2c(cc1O)CC(=O)C([C@@H](c1ccccc1)[C@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001478 562808639 /nfs/dbraw/zinc/80/86/39/562808639.db2.gz HHOIKYGTSZDCLN-URNDWHGUSA-N 0 0 598.780 8.478 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H]2C[C@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000101017284 562808709 /nfs/dbraw/zinc/80/87/09/562808709.db2.gz HLCMPDUQSNESOJ-FXBIWHFXSA-N 0 0 621.615 9.860 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279059 562810207 /nfs/dbraw/zinc/81/02/07/562810207.db2.gz ZBHMRNYMELLCAK-JOMNFKBKSA-N 0 0 551.680 7.051 1 30 KKEFRN O=C1C=C(NCCCCCC[NH2+]Cc2nc3ccccc3s2)C(=O)C=C1NCCCCCC[NH2+]Cc1nc2ccccc2s1 ZINC000101412771 562810601 /nfs/dbraw/zinc/81/06/01/562810601.db2.gz PHMOEVJESDPKQG-UHFFFAOYSA-N 0 0 630.884 6.005 1 30 KKEFRN CCCCn1c(N)c2c(nc1=S)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000101876536 562812302 /nfs/dbraw/zinc/81/23/02/562812302.db2.gz BNMUIMLBNSIGHY-QFIPXVFZSA-N 0 0 604.585 6.070 1 30 KKEFRN CC[C@H](C)C=CC=CC=CC(=O)CC(=O)C1=C2C=C3C=CN(Cc4ccccc4)C=C3C(=O)[C@]2(C)OC1=O ZINC000102150438 562812718 /nfs/dbraw/zinc/81/27/18/562812718.db2.gz QVHBUTWFXAVRBR-HHLJOIEKSA-N 0 0 509.602 5.747 1 30 KKEFRN C=C1[C@@H](OC(=O)CCC2CCCCC2)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000102152965 562812734 /nfs/dbraw/zinc/81/27/34/562812734.db2.gz YCUAVCBPVMUJHL-AODUCNMMSA-N 0 0 542.757 7.251 1 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@@H]2CC(C)(C)N(O)C2(C)C)O1 ZINC000102928212 562813553 /nfs/dbraw/zinc/81/35/53/562813553.db2.gz ZRXCGXNBDAONDT-YGLRDAQASA-N 0 0 564.655 5.330 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@]1(C#N)[C@@H](c1ccccc1)NC1=C2CCC1 ZINC000102953620 562813703 /nfs/dbraw/zinc/81/37/03/562813703.db2.gz XDIUBHDVWYUOJM-KPXLRXGRSA-N 0 0 510.601 5.030 1 30 KKEFRN CC1=CC(C=CC(=O)c2ccc(F)cc2)=CC(=CNc2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)C1=O ZINC000102973494 562813792 /nfs/dbraw/zinc/81/37/92/562813792.db2.gz KPZCSOHDAQWNTM-ZKGYAUNSSA-N 0 0 536.006 7.961 1 30 KKEFRN CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974495 562813824 /nfs/dbraw/zinc/81/38/24/562813824.db2.gz NLWBLKZDFXPVRE-HFTPVNFESA-N 0 0 542.079 6.703 1 30 KKEFRN CC[C@@H](C)C1=CC(C=CC(=O)c2ccco2)=CC(=CNc2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)C1=O ZINC000102973497 562813842 /nfs/dbraw/zinc/81/38/42/562813842.db2.gz FCYLYOVRRUZQBV-HEGWXYAASA-N 0 0 550.058 8.441 1 30 KKEFRN N#Cc1c(N)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)c(C#N)c1-c1ccccc1C(F)(F)F ZINC000103134040 562814413 /nfs/dbraw/zinc/81/44/13/562814413.db2.gz TUJPHVWPJFYBIM-YSYOEVFLSA-N 0 0 549.516 5.595 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000103170015 562814738 /nfs/dbraw/zinc/81/47/38/562814738.db2.gz FLGDTKFXGLLODL-JTHBVZDNSA-N 0 0 570.915 5.362 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(Cl)cc1C(F)(F)F ZINC000103171296 562814838 /nfs/dbraw/zinc/81/48/38/562814838.db2.gz UGFLDWBKGWEKNA-JTHBVZDNSA-N 0 0 589.361 6.136 1 30 KKEFRN N#Cc1c(N)nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1-c1ccccc1Br ZINC000103177033 562815082 /nfs/dbraw/zinc/81/50/82/562815082.db2.gz GIEWFQIZOJJLQV-UHFFFAOYSA-N 0 0 509.363 6.482 1 30 KKEFRN Cc1cc(/N=C2/c3cc(OC(F)(F)F)ccc3N(Cc3ccccc3)C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000103184265 562815310 /nfs/dbraw/zinc/81/53/10/562815310.db2.gz BJVNQQXZMVDSDW-RLANJUCJSA-N 0 0 589.957 7.015 1 30 KKEFRN Fc1ccc(Br)cc1/C=N/[C@H]1Oc2ccccc2C[C@H]1c1noc(-c2cc(Br)ccc2F)n1 ZINC000103188123 562815531 /nfs/dbraw/zinc/81/55/31/562815531.db2.gz VWWYETWAMCZVJJ-XPMQAEEGSA-N 0 0 575.207 6.704 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(C)ccc2nc1Cl ZINC000103189775 562815637 /nfs/dbraw/zinc/81/56/37/562815637.db2.gz MXQXNRAKJFEGHV-XMMPIXPASA-N 0 0 565.501 6.653 1 30 KKEFRN Fc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(F)c(Oc4ccccc4)c3)n2)cc1Oc1ccccc1 ZINC000103189893 562815660 /nfs/dbraw/zinc/81/56/60/562815660.db2.gz RCONROPKVOUJPP-DSDYNTJNSA-N 0 0 601.609 8.763 1 30 KKEFRN Fc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(F)c(Oc4ccccc4)c3)n2)cc1Oc1ccccc1 ZINC000103189896 562815673 /nfs/dbraw/zinc/81/56/73/562815673.db2.gz RCONROPKVOUJPP-RTNNPKOWSA-N 0 0 601.609 8.763 1 30 KKEFRN Fc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(F)c(Oc4ccccc4)c3)n2)cc1Oc1ccccc1 ZINC000103189891 562815690 /nfs/dbraw/zinc/81/56/90/562815690.db2.gz RCONROPKVOUJPP-IBXMFGHOSA-N 0 0 601.609 8.763 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2nc1Cl ZINC000103191604 562815710 /nfs/dbraw/zinc/81/57/10/562815710.db2.gz UCGFIPQIADEYRJ-QHCPKHFHSA-N 0 0 517.029 5.691 1 30 KKEFRN Cc1nn(-c2ccc(C)cc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000103205005 562816358 /nfs/dbraw/zinc/81/63/58/562816358.db2.gz SKDROTNDQHBURL-ATZGPIRCSA-N 0 0 560.098 7.786 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1 ZINC000103205029 562816389 /nfs/dbraw/zinc/81/63/89/562816389.db2.gz IVNYNJYUFKTXFD-UHFFFAOYSA-N 0 0 528.668 6.184 1 30 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HGPOJJYLSRCONW-RUZDIDTESA-N 0 0 550.590 6.750 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103212153 562816784 /nfs/dbraw/zinc/81/67/84/562816784.db2.gz KITGQDACUOFYQX-AREMUKBSSA-N 0 0 519.620 7.151 1 30 KKEFRN Cc1ccccc1NC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103214071 562816935 /nfs/dbraw/zinc/81/69/35/562816935.db2.gz FQSQFZGLPQTJQI-UHFFFAOYSA-N 0 0 540.723 5.909 1 30 KKEFRN O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1 ZINC000103214933 562816994 /nfs/dbraw/zinc/81/69/94/562816994.db2.gz CNKCPJRLQWYZFE-DEOSSOPVSA-N 0 0 511.984 6.859 1 30 KKEFRN COc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3c(OC)cc(OC)c(Br)c3OC)c2)cc1 ZINC000103216497 562817107 /nfs/dbraw/zinc/81/71/07/562817107.db2.gz IZPCLEUANGPMAP-OUKQBFOZSA-N 0 0 526.383 5.632 1 30 KKEFRN CCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@@H](OC)C(Cl)(Cl)Cl ZINC000103216331 562817130 /nfs/dbraw/zinc/81/71/30/562817130.db2.gz IQHZDDWNKYHVMU-AWEZNQCLSA-N 0 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/nfs/dbraw/zinc/84/38/88/562843888.db2.gz QRFWEWMRVKHBEB-FDZLDYQISA-N 0 0 646.058 7.918 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C\c3cc(OC)c(OC)c(OC)c3)N=C3SC=C(C)N3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000150534545 562843889 /nfs/dbraw/zinc/84/38/89/562843889.db2.gz XLGIXWGFYGOHGL-KGAKUPMNSA-N 0 0 730.836 7.335 1 30 KKEFRN CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000150553391 562844656 /nfs/dbraw/zinc/84/46/56/562844656.db2.gz LQEXHUUSBGSPPT-FGZHOGPDSA-N 0 0 696.878 8.078 1 30 KKEFRN Cc1ccc(Nc2nc(NCCCCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4ccc(C)cc4Br)n3)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 ZINC000150564944 562844955 /nfs/dbraw/zinc/84/49/55/562844955.db2.gz UZXWAARGGYIOHY-UHFFFAOYSA-N 0 0 860.623 9.611 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC[C@](C)(O)C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150569363 562845053 /nfs/dbraw/zinc/84/50/53/562845053.db2.gz BUUZXEBXORAROU-LMUUZMSDSA-N 0 0 672.609 6.146 1 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/nfs/dbraw/zinc/84/74/13/562847413.db2.gz RHECWQRGGQWZMZ-UHFFFAOYSA-N 0 0 805.415 8.739 1 30 KKEFRN Cc1c2c(c(C)c(S(=O)(=O)N=C(N)NCCC[C@H]3C(=O)N(Cc4ccccc4)C[C@H](CCc4ccccc4)N3Cc3ccccc3)c1C)CC(C)(C)O2 ZINC000150610099 562848326 /nfs/dbraw/zinc/84/83/26/562848326.db2.gz UWYSHGYCBOHTAU-BAEGBANDSA-N 0 0 735.995 6.613 1 30 KKEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(Cl)cc3)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150611405 562848427 /nfs/dbraw/zinc/84/84/27/562848427.db2.gz ILXNNUYOHQCYAD-IFUPALDISA-N 0 0 668.197 5.572 1 30 KKEFRN 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 ZINC000150612127 562848535 /nfs/dbraw/zinc/84/85/35/562848535.db2.gz AXEZVMSTOOLNED-HGDLCUPASA-N 0 0 767.228 5.559 1 30 KKEFRN CC(C)(C)C1=CC(C=CC(=O)c2ccc(Br)cc2)=CC(=CNc2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)C1=O ZINC000150628203 562848958 /nfs/dbraw/zinc/84/89/58/562848958.db2.gz ANALGNBLKXLRNS-SMIZXTIDSA-N 0 0 638.993 9.611 1 30 KKEFRN COc1c(Br)cc(C/C(=N\[O-])C(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000162813941 562849319 /nfs/dbraw/zinc/84/93/19/562849319.db2.gz HXWPTNCBCMHDQJ-SDOZPZOWSA-N 0 0 928.356 5.856 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc32)c1 ZINC000166778699 562850515 /nfs/dbraw/zinc/85/05/15/562850515.db2.gz ZOSHHOIGUVHIJR-UHFFFAOYSA-N 0 0 504.575 5.503 1 30 KKEFRN C/C(=N/Oc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)C(F)(F)F ZINC000168368190 562851321 /nfs/dbraw/zinc/85/13/21/562851321.db2.gz OCZFODREOLRGKE-DJEDBHLMSA-N 0 0 537.526 6.103 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCO)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000169221587 562851676 /nfs/dbraw/zinc/85/16/76/562851676.db2.gz INPCWJVUNLFIIO-GHTZIAJQSA-N 0 0 640.507 6.073 1 30 KKEFRN CC[C@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)C ZINC000169265620 562851709 /nfs/dbraw/zinc/85/17/09/562851709.db2.gz WQCBLXKFVZCHJJ-SIKLNZKXSA-N 0 0 638.535 7.254 1 30 KKEFRN CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CCC[C@@H]3C(C)(C)O[C@@]4(CC=C(C)C(=O)C4)[C@]13O2 ZINC000169295542 562852355 /nfs/dbraw/zinc/85/23/55/562852355.db2.gz BASBNFFOTUXIJJ-QMJSRKIBSA-N 0 0 600.796 8.205 1 30 KKEFRN CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297771 562852560 /nfs/dbraw/zinc/85/25/60/562852560.db2.gz VCPWWHYVXQMYDH-QNZXVIBCSA-N 0 0 613.836 7.165 1 30 KKEFRN CC1=C(COC(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(COC(=O)c5ccc(Cl)cc5)[C@H]4CC[C@]23C)C1 ZINC000169297800 562852594 /nfs/dbraw/zinc/85/25/94/562852594.db2.gz UMKOFTDMVBCXNY-GSWROJNRSA-N 0 0 763.711 7.362 1 30 KKEFRN C[C@@H]1CC[C@@H](C(C)(C)SC2=C(SC(C)(C)[C@H]3CC[C@@H](C)CC3=O)C(=O)c3ccccc3C2=O)C(=O)C1 ZINC000169300460 562852813 /nfs/dbraw/zinc/85/28/13/562852813.db2.gz UBMCTVIJIPOPHM-YHBROIRLSA-N 0 0 526.764 7.311 1 30 KKEFRN CC(=O)[C@@]1(OC(=O)c2ccc(I)cc2)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169302565 562853122 /nfs/dbraw/zinc/85/31/22/562853122.db2.gz UZYYWOXIXMQYAX-BDPSOKNUSA-N 0 0 558.456 6.084 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169307013 562853688 /nfs/dbraw/zinc/85/36/88/562853688.db2.gz MMCKQPFCJBSWCF-WJTDDFOZSA-N 0 0 668.625 9.492 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Cl)cc2)cc1 ZINC000169309619 562854365 /nfs/dbraw/zinc/85/43/65/562854365.db2.gz CADDBDQESVENFG-WJTDDFOZSA-N 0 0 668.625 9.492 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169309754 562854485 /nfs/dbraw/zinc/85/44/85/562854485.db2.gz KTEINXJMIGCHQB-GDLZYMKVSA-N 0 0 576.701 5.655 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3ccccc3)cc2)cc1 ZINC000169309950 562854497 /nfs/dbraw/zinc/85/44/97/562854497.db2.gz VVRHOAGIMCJDQV-UHFFFAOYSA-N 0 0 566.105 8.271 1 30 KKEFRN Clc1ccc(NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309943 562854540 /nfs/dbraw/zinc/85/45/40/562854540.db2.gz NIZDFZZVIRKLFJ-UHFFFAOYSA-N 0 0 625.387 9.832 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309966 562854596 /nfs/dbraw/zinc/85/45/96/562854596.db2.gz ZAFZTITXVWJBEB-XTQSDGFTSA-N 0 0 640.571 8.712 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311532 562855215 /nfs/dbraw/zinc/85/52/15/562855215.db2.gz DDTRRIBPIFQHCW-WVROVYNTSA-N 0 0 655.667 5.446 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@]2(C1)[C@H](c1ccccc1OC)[C@@H](c1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000169311520 562855219 /nfs/dbraw/zinc/85/52/19/562855219.db2.gz ZEHIRYNFPGYZQO-PVJJOTOGSA-N 0 0 625.725 5.647 1 30 KKEFRN COc1cccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc4c(ccn4C)c3)c3c2C=CC(C)(C)O3)c1 ZINC000169311877 562855238 /nfs/dbraw/zinc/85/52/38/562855238.db2.gz XEAVZFRCYRTUQY-FMIVXFBMSA-N 0 0 529.614 6.035 1 30 KKEFRN Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312871 562855463 /nfs/dbraw/zinc/85/54/63/562855463.db2.gz UNSGBMWVRCCEJL-XWBFJZKFSA-N 0 0 590.790 5.384 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Br)c7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O ZINC000169315079 562855785 /nfs/dbraw/zinc/85/57/85/562855785.db2.gz ZZWQUPXJSYFQBQ-WALDKAMLSA-N 0 0 678.664 5.771 1 30 KKEFRN Cc1ccc(S(=O)(=O)N2C/C(=C\c3c(Cl)cccc3Cl)C(=O)/C(=C/c3c(Cl)cccc3Cl)C2)cc1 ZINC000169322738 562856835 /nfs/dbraw/zinc/85/68/35/562856835.db2.gz FQRXGEDUPLFNBS-PWDIZTEBSA-N 0 0 567.321 7.349 1 30 KKEFRN COC(=O)/C=C1/S/C(=N\C(=O)c2ccccc2Br)N(c2cccc(Cl)c2Cl)C1=O ZINC000169324801 562857530 /nfs/dbraw/zinc/85/75/30/562857530.db2.gz AIUFASYNRMNGSV-CCMYLTJXSA-N 0 0 514.184 5.089 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H]2[C@H]1Oc1nc(=N)ccn12 ZINC000169330790 562858786 /nfs/dbraw/zinc/85/87/86/562858786.db2.gz WUGARRAZDXCASV-NNTQFHGGSA-N 0 0 519.727 5.967 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000169332426 562859161 /nfs/dbraw/zinc/85/91/61/562859161.db2.gz GQIAGAQLUXRYJH-STGMVKKESA-N 0 0 560.819 8.071 1 30 KKEFRN C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(I)cc1 ZINC000169334464 562859504 /nfs/dbraw/zinc/85/95/04/562859504.db2.gz OKCAMUJQLRMDQA-SFTDATJTSA-N 0 0 573.294 5.194 1 30 KKEFRN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3)c3ccccc3n2)cc1C ZINC000169341545 562860837 /nfs/dbraw/zinc/86/08/37/562860837.db2.gz ALPNKCXYUONXDR-UHFFFAOYSA-N 0 0 532.625 6.443 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342502 562861023 /nfs/dbraw/zinc/86/10/23/562861023.db2.gz ACJVXNYZOOFAEB-SUUDBTLLSA-N 0 0 534.052 5.471 1 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ZINC000169349434 562862525 /nfs/dbraw/zinc/86/25/25/562862525.db2.gz GFVBMLCFPUXLPM-UKPGIYTDSA-N 0 0 649.507 8.048 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O)c1ccccc1 ZINC000169349436 562862530 /nfs/dbraw/zinc/86/25/30/562862530.db2.gz UIDYYYMYPYUWNE-PRAQEBQASA-N 0 0 637.471 8.178 1 30 KKEFRN COC(=O)CC[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000169350667 562862873 /nfs/dbraw/zinc/86/28/73/562862873.db2.gz FJNWVUGJSVZBKS-BVQSBFBPSA-N 0 0 627.863 6.332 1 30 KKEFRN CN(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 ZINC000169352060 562863046 /nfs/dbraw/zinc/86/30/46/562863046.db2.gz RFESRTOEUQLFML-WJVNUPORSA-N 0 0 541.608 5.187 1 30 KKEFRN O=C1N/C(=N/c2nc(-c3ccccc3Cl)cc(-c3ccc(Cl)cc3Cl)n2)S/C1=C/c1ccc(Cl)cc1 ZINC000169352586 562863114 /nfs/dbraw/zinc/86/31/14/562863114.db2.gz QCJGALBXJHCJNH-FOKLQQMPSA-N 0 0 572.304 8.316 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/OCC)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353229 562863374 /nfs/dbraw/zinc/86/33/74/562863374.db2.gz KPGQPCJIPWMNSX-BHRDBQQASA-N 0 0 542.742 5.451 1 30 KKEFRN C/C(=N\n1c(/N=C/c2cccc(F)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000169353774 562863555 /nfs/dbraw/zinc/86/35/55/562863555.db2.gz QYXOQGOYLRNOTO-ZTYKHXBDSA-N 0 0 544.506 5.205 1 30 KKEFRN C=CC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CC=C)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698007 562866818 /nfs/dbraw/zinc/86/68/18/562866818.db2.gz KUOHXMVNUZZSJA-PSWAGMNNSA-N 0 0 572.760 6.552 1 30 KKEFRN CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@]1(C)c1ccc(Cl)cc1 ZINC000169698939 562867495 /nfs/dbraw/zinc/86/74/95/562867495.db2.gz GKKGIUTUVDJKOQ-PPTMTGTBSA-N 0 0 575.084 5.867 1 30 KKEFRN Cn1c2cc(N3CCC[C@H](C(F)(F)F)C3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)F)c1Cl ZINC000169701030 562867911 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ZINC000653914338 562917781 /nfs/dbraw/zinc/91/77/81/562917781.db2.gz BYEKZQCBOZQONS-XJECJHNESA-N 0 0 624.956 6.854 1 30 KKEFRN COC[C@@H](CCO)c1cc2ccc3c(c2oc1=O)[C@H]1OC(=O)CCCc2ccc4cc2CC#CC[C@@](C)(O3)[C@H]1OC(=O)C(=C(C)C)CC4 ZINC000085531388 565136730 /nfs/dbraw/zinc/13/67/30/565136730.db2.gz NYHTXDUTOANXIU-HWXRZRHQSA-N 0 0 654.756 5.808 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CCC[C@@]12[C@@H](O)CC[C@@]3(C)[C@@H]4CCC[C@@H]4NN[C@@]4(C[C@](C)(C#CCCC(=O)O4)[C@]1(O)CCC1=CC(=O)OC1)[C@H]23 ZINC000085542001 565140084 /nfs/dbraw/zinc/14/00/84/565140084.db2.gz QMZAFLYGNBHSGW-NKVCRFLRSA-N 0 0 686.934 6.297 1 30 biogenic,in-vitro KKEFRN COc1c(O)ccc(CC[C@@H](O)[C@H]2CC#C[C@@H]([C@H](C)Cc3ccccc3)CCCC[C@@H]2O)c1-c1cc2ccc(O)cc2cc1CO ZINC000085632006 565165880 /nfs/dbraw/zinc/16/58/80/565165880.db2.gz QEPQWJJXHCLFPC-KFKAJRIESA-N 0 0 622.802 7.152 1 30 biogenic,in-vitro KKEFRN 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RCXWJYCVGDEYIH-YBUPKWQUSA-N 0 0 690.789 5.480 1 30 biogenic,in-vitro KKEFRN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165288 571759900 /nfs/dbraw/zinc/75/99/00/571759900.db2.gz YHGXYYIGHBPDMX-BUTFDPNWSA-O 0 0 546.706 6.100 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165343 571760281 /nfs/dbraw/zinc/76/02/81/571760281.db2.gz FJDVENKXPUIXRG-WMTBOZPISA-N 0 0 503.617 5.353 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C#CC1=C(C)C[C@H](O)CC1(C)C ZINC000070454723 571780503 /nfs/dbraw/zinc/78/05/03/571780503.db2.gz DVICWXUADSCSLL-XHDZWOEKSA-N 0 0 564.854 9.442 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C/C=C(C)/C=C1/C=C(/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(=O)O1 ZINC000085814478 571789014 /nfs/dbraw/zinc/78/90/14/571789014.db2.gz JPHOIGCQEIPBBI-JXFICRTASA-N 0 0 570.770 7.124 1 30 endogenous,in-man KKEFRN CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@@](C)(CC(=O)C=C(C)C)CC2 ZINC000085835834 571789395 /nfs/dbraw/zinc/78/93/95/571789395.db2.gz WQODVCURNLADTH-XEEKWTCTSA-N 0 0 594.833 9.374 1 30 endogenous,in-man KKEFRN C=C[C@H](C#CC#CC[C@@H]1O[C@@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000086035327 571793757 /nfs/dbraw/zinc/79/37/57/571793757.db2.gz MGQITZGZKLABCX-PGCGJKMJSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@]4(C)c5[nH]c6cc7c(cc6c5C[C@H]4CC[C@@]3(O)C2=C[C@@H]1O)[C@@H](O)[C@@H]1C7=CC(C)(C)OC1(C)C ZINC000100773697 571818358 /nfs/dbraw/zinc/81/83/58/571818358.db2.gz FYYNBFCZCKFSKS-CIZBZMJVSA-N 0 0 585.785 6.188 1 30 endogenous,in-man KKEFRN C=C[C@@H](C#CC#CC[C@@H]1O[C@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000100783972 571840909 /nfs/dbraw/zinc/84/09/09/571840909.db2.gz MGQITZGZKLABCX-ATTGQMEMSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C ZINC000085881713 574411454 /nfs/dbraw/zinc/41/14/54/574411454.db2.gz YOYRSOYUXNJBMN-GMDUNRCCSA-N 0 0 596.852 9.482 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000085881674 574411455 /nfs/dbraw/zinc/41/14/55/574411455.db2.gz PLVBBQBJTBWTDY-DTYFPFKWSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCC/C=C\CCCCCCCC ZINC000095625589 574411808 /nfs/dbraw/zinc/41/18/08/574411808.db2.gz WFSPRUOXILQGMQ-KWXKUROASA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C ZINC000100781512 574412307 /nfs/dbraw/zinc/41/23/07/574412307.db2.gz PLVBBQBJTBWTDY-AVQJGEMLSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937043 574412631 /nfs/dbraw/zinc/41/26/31/574412631.db2.gz FKZKAGYCKXYXKP-SZBDKOMISA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000032822185 717120955 /nfs/dbraw/zinc/12/09/55/717120955.db2.gz PZRFVAHZNWPPAC-CFQHJMILSA-O 0 0 522.684 5.768 1 30 in-vitro,metabolite KKEFRN CCCCCCCCCCC[C@@H](C)CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148626 717125651 /nfs/dbraw/zinc/12/56/51/717125651.db2.gz FYIGNEKYKBVZFA-IZLXSDGUSA-O 0 0 538.771 7.365 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[C@H](COCn1nnc2ccccc21)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000042808270 717127882 /nfs/dbraw/zinc/12/78/82/717127882.db2.gz YTMLQTBVUREBOY-WJOKGBTCSA-O 0 0 641.855 7.892 1 30 KKEFRN CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)C(F)(F)C(=O)CCCCCCC ZINC000089469726 717137821 /nfs/dbraw/zinc/13/78/21/717137821.db2.gz WCDXHVORDMEIKM-QHCPKHFHSA-O 0 0 530.654 6.384 1 30 KKEFRN CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189880 717145491 /nfs/dbraw/zinc/14/54/91/717145491.db2.gz CLDXAAPENVNFAW-JRMAHNDFSA-O 0 0 520.668 5.544 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189954 717145579 /nfs/dbraw/zinc/14/55/79/717145579.db2.gz XZZSYDYWLNENCT-MUUNZHRXSA-O 0 0 566.781 7.162 1 30 KKEFRN C/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@](O)(CCC)C2CCC(=O)CC2)OC1=O ZINC000085571707 291887044 /nfs/dbraw/zinc/88/70/44/291887044.db2.gz FEWBJWXWAXAGIQ-IMAVYKIXSA-N 0 0 600.708 5.159 1 30 biogenic,in-vitro KKEFRN C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919279 291892377 /nfs/dbraw/zinc/89/23/77/291892377.db2.gz NCVYEYGQXPQYTC-UGKJNQDKSA-N 0 0 538.637 5.100 1 30 biogenic,in-vitro KKEFRN C=C1[C@H](OC(=O)/C=C\c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000085540581 291895489 /nfs/dbraw/zinc/89/54/89/291895489.db2.gz MWIQLLBFLJOMOS-DEDWNTSVSA-N 0 0 728.835 6.096 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C[C@@H]4c5cc6cc(ccc6cc5C=C[C@H]4O)C[C@]13C)[C@]2(O)OC ZINC000085546157 291896582 /nfs/dbraw/zinc/89/65/82/291896582.db2.gz AMIXVHJBQXNBNM-QPPAWFHZSA-N 0 0 550.695 5.138 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H]([C@H]2CC#C[C@@H]3[C@@H](CO)CCC[C@@H]3Oc3cc(ccc3O)C2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1 ZINC000085597223 291906508 /nfs/dbraw/zinc/90/65/08/291906508.db2.gz NMLDOYJGBBXFNT-MSBRJROSSA-N 0 0 657.760 5.394 1 30 biogenic,in-vitro KKEFRN CC(C)CCC[C@]12CCC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542523 291912483 /nfs/dbraw/zinc/91/24/83/291912483.db2.gz POEZVZHXPVKPDB-SXWFZVDWSA-N 0 0 552.796 7.299 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C=CCC1(C)C ZINC000095910517 291916418 /nfs/dbraw/zinc/91/64/18/291916418.db2.gz ZFQAIKNKCQDPPB-JDRZIIBMSA-N 0 0 550.871 11.641 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@H](CCC(C)C)C[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)[O-])[C@H](C)O)[C@H]1CC[NH3+] ZINC000085505757 291923343 /nfs/dbraw/zinc/92/33/43/291923343.db2.gz RIFPXELOBHKSFQ-JNBSFAITSA-N 0 0 541.861 8.277 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000095918964 291925577 /nfs/dbraw/zinc/92/55/77/291925577.db2.gz VMRFEDBTCSVDGN-RFBIWTDZSA-N 0 0 516.807 10.256 1 30 biogenic,in-vitro KKEFRN COc1ccc([C@@H]2COc3cc4c(cc3C2)C(c2ccccc2)=CC(=C2CC(=O)C(=O)C=C2OC)O4)c(O)c1 ZINC000095913829 291959680 /nfs/dbraw/zinc/95/96/80/291959680.db2.gz KVROCRIOSIBEDH-TZNXYDMDSA-N 0 0 522.553 5.753 1 30 biogenic,in-vitro KKEFRN 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6.001 1 30 KKEFRN CC(C)(C)c1ccc2c(c1)C#Cc1cc3c(cc1OCCCO2)C#Cc1cc(C(C)(C)C)ccc1OCCCO3 ZINC000001656711 561678829 /nfs/dbraw/zinc/67/88/29/561678829.db2.gz DHNCNEKWFCVUOX-UHFFFAOYSA-N 0 0 534.696 7.404 1 30 KKEFRN CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000003916111 561684878 /nfs/dbraw/zinc/68/48/78/561684878.db2.gz YBUBNNZIJZMUDV-VLPUBXFQSA-N 0 0 516.648 6.856 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000003924688 561686429 /nfs/dbraw/zinc/68/64/29/561686429.db2.gz VCOKSAAKIDFNQE-PGHPLGCHSA-N 0 0 514.747 5.738 1 30 KKEFRN CCc1cccc([C@H](C)CC)c1/N=C(\NC(=O)c1ccccc1C(=O)N/C(=N\c1c(CC)cccc1[C@@H](C)CC)SC)SC ZINC000005808768 561698275 /nfs/dbraw/zinc/69/82/75/561698275.db2.gz NLDRKHAPZJVLRD-PSWAGMNNSA-N 0 0 630.924 9.399 1 30 KKEFRN CCCCCCC(=O)CC(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005890960 561699928 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CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2OC(C)(C)CC[C@]2(CC=C(C)C)C1=O ZINC000008019384 561703682 /nfs/dbraw/zinc/70/36/82/561703682.db2.gz IQUYVNLEYZKQPD-XIFFEERXSA-N 0 0 502.695 7.906 1 30 KKEFRN CC#C[C@H](C)[C@H](OCOC)[C@@H](C[C@@H](C)Cc1cc(Br)cc(OCc2ccccc2)c1OC)OC ZINC000008019917 561703695 /nfs/dbraw/zinc/70/36/95/561703695.db2.gz RHDDSBKTGZHITE-YABFEGCQSA-N 0 0 533.503 6.269 1 30 KKEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035701 561704739 /nfs/dbraw/zinc/70/47/39/561704739.db2.gz SRWAHIKTCGWLCB-AEXZJUAMSA-N 0 0 558.741 5.277 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008679862 561706730 /nfs/dbraw/zinc/70/67/30/561706730.db2.gz GOYZXDDBIQWBPX-ODFCZCQHSA-N 0 0 721.811 5.377 3 30 KKEFRN CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\Cc3ccccc3)OC(=O)N2C1=O ZINC000008679891 561706757 /nfs/dbraw/zinc/70/67/57/561706757.db2.gz VFVMSRVXWAYLPJ-IUSMVQDWSA-N 0 0 573.649 5.481 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CNc2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1 ZINC000013489397 561715740 /nfs/dbraw/zinc/71/57/40/561715740.db2.gz ZFDLOBWFRTYYFH-UHFFFAOYSA-N 0 0 517.058 5.092 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccn2)c1)C(F)(F)F ZINC000013519953 561716901 /nfs/dbraw/zinc/71/69/01/561716901.db2.gz ADNBIDICHGIEEC-IBGZPJMESA-N 0 0 504.402 6.040 1 30 KKEFRN Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1 ZINC000013519920 561716966 /nfs/dbraw/zinc/71/69/66/561716966.db2.gz CLPUWZXVKKDOLP-QFIPXVFZSA-N 0 0 517.441 6.954 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 ZINC000013554076 561718557 /nfs/dbraw/zinc/71/85/57/561718557.db2.gz CBDOEMKELXJEST-UMSFTDKQSA-N 0 0 504.593 6.536 1 30 KKEFRN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000013555541 561718567 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ZINC000017596203 561757057 /nfs/dbraw/zinc/75/70/57/561757057.db2.gz SVRRWFHFTWOPKQ-MGBGTMOVSA-N 0 0 552.627 5.721 3 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000017653683 561757069 /nfs/dbraw/zinc/75/70/69/561757069.db2.gz PHEDXBVPIONUQT-NRFPQBTNSA-N 0 0 616.836 5.753 1 30 KKEFRN COCCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N\c1ccccc1 ZINC000017918870 561758027 /nfs/dbraw/zinc/75/80/27/561758027.db2.gz GEXUSHKJKWUALU-ZXQIJLNISA-N 0 0 506.540 5.041 1 30 KKEFRN C=CCCCCCCCCOC(=O)N(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@H](C)CC=C ZINC000026151646 561767693 /nfs/dbraw/zinc/76/76/93/561767693.db2.gz KATHEDNFAJDXKF-XKJQCMRKSA-N 0 0 586.770 5.766 1 30 KKEFRN CCC/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(CCC)=N\O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000026162491 561768703 /nfs/dbraw/zinc/76/87/03/561768703.db2.gz YQUDOQCPVJYANE-BEHAZYGSSA-N 0 0 676.858 7.026 1 30 KKEFRN COc1cc(-c2ccc(-c3ccc(NC(=N)c4ccccn4)c(OC)c3)o2)ccc1N=C(N)c1ccccn1 ZINC000026174814 561770614 /nfs/dbraw/zinc/77/06/14/561770614.db2.gz UCQQUPLOYWLEMQ-UHFFFAOYSA-N 0 0 518.577 5.495 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)C(F)(F)F ZINC000026271948 561777285 /nfs/dbraw/zinc/77/72/85/561777285.db2.gz IHIYFJDDNDBOQX-MUUNZHRXSA-N 0 0 593.539 8.236 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCOc3ccc(C(=O)/C=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC ZINC000026272501 561777430 /nfs/dbraw/zinc/77/74/30/561777430.db2.gz HDQLOGATFLBKIJ-QJZPKIEXSA-N 0 0 580.633 6.929 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 ZINC000026276192 561778344 /nfs/dbraw/zinc/77/83/44/561778344.db2.gz FJRQWHSKVHCEKG-UHFFFAOYSA-N 0 0 581.488 5.948 1 30 KKEFRN O=[N+]([O-])c1ccccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)C[C@@H](O)C(F)(F)F)c1 ZINC000026276857 561778495 /nfs/dbraw/zinc/77/84/95/561778495.db2.gz IBGWYQVCWCVNRF-OAQYLSRUSA-N 0 0 548.411 6.554 1 30 KKEFRN CCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)cc1 ZINC000026278020 561778605 /nfs/dbraw/zinc/77/86/05/561778605.db2.gz JOFBQRKQTBTBFH-DEOSSOPVSA-N 0 0 545.495 7.598 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3nccs3)cc2)cc1 ZINC000026288691 561780218 /nfs/dbraw/zinc/78/02/18/561780218.db2.gz PYSVMZGECWVLOT-UHFFFAOYSA-N 0 0 588.505 5.404 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026398874 561787751 /nfs/dbraw/zinc/78/77/51/561787751.db2.gz WDWHBFUASPPEKR-HIFXJWLPSA-N 0 0 518.648 6.085 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000026404220 561789316 /nfs/dbraw/zinc/78/93/16/561789316.db2.gz SNZZHLUSKUISQL-KUPDFEOWSA-N 0 0 597.796 6.795 1 30 KKEFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCCCOc1ccc(C#N)cc1 ZINC000026566789 561797218 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ZINC000026645218 561807437 /nfs/dbraw/zinc/80/74/37/561807437.db2.gz OXRHJJOCEPDDMN-QGZVFWFLSA-N 0 0 544.098 5.534 1 30 KKEFRN O=C(OCC#CCCCCCC#CCS(=O)(=O)c1ccccc1)c1cccc2cc3ccccc3cc21 ZINC000026669741 561812053 /nfs/dbraw/zinc/81/20/53/561812053.db2.gz KWLKJCXBBUIZJK-UHFFFAOYSA-N 0 0 508.639 6.581 1 30 KKEFRN O=C(OCC#CCCCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000026670871 561812404 /nfs/dbraw/zinc/81/24/04/561812404.db2.gz TUIADVYLNATFMS-UHFFFAOYSA-N 0 0 560.627 5.423 1 30 KKEFRN O=C(CN(CC1CCCCC1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO ZINC000026672428 561812760 /nfs/dbraw/zinc/81/27/60/561812760.db2.gz UTLBTKPJHMYSDB-UHFFFAOYSA-N 0 0 572.706 5.860 1 30 KKEFRN CCCCN(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026721932 561815297 /nfs/dbraw/zinc/81/52/97/561815297.db2.gz TVPDWLZUMDRQKU-UHFFFAOYSA-N 0 0 532.641 5.080 1 30 KKEFRN C/C(=N/OC1CCOCC1)C1(O)CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)CC1 ZINC000026820053 561820911 /nfs/dbraw/zinc/82/09/11/561820911.db2.gz JUNUHWKGXFMYIZ-KOKCXWAISA-N 0 0 618.536 5.001 1 30 KKEFRN COc1ccc(S(=O)(=O)N(CC(=O)NC(C2CCCCC2)C2CCCCC2)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000026837773 561824934 /nfs/dbraw/zinc/82/49/34/561824934.db2.gz FCHACJJPJSMUHO-PMERELPUSA-N 0 0 645.888 5.529 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN6CCOCC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026971411 561830444 /nfs/dbraw/zinc/83/04/44/561830444.db2.gz XFRTZQVQSDWZBI-KNPCULJYSA-N 0 0 582.870 5.776 1 30 KKEFRN CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NN6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000026975320 561830823 /nfs/dbraw/zinc/83/08/23/561830823.db2.gz JAMUYUQSXOUERI-IDXXOXCRSA-N 0 0 554.816 5.691 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NN6CCOCC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026975306 561830853 /nfs/dbraw/zinc/83/08/53/561830853.db2.gz JAMUYUQSXOUERI-APEYNRMHSA-N 0 0 554.816 5.691 1 30 KKEFRN C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccccc2)[C@H](C)COC1=O ZINC000026993336 561832776 /nfs/dbraw/zinc/83/27/76/561832776.db2.gz YBGJRVBWSWZLOW-BALPWGACSA-N 0 0 623.787 5.408 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109542 561841116 /nfs/dbraw/zinc/84/11/16/561841116.db2.gz VADVJYSBKIRQSJ-LXANVCGNSA-N 0 0 633.811 7.000 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@H](CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000027109540 561841170 /nfs/dbraw/zinc/84/11/70/561841170.db2.gz VADVJYSBKIRQSJ-NDKRRWIDSA-N 0 0 633.811 7.000 1 30 KKEFRN CC1(C)Oc2ccc(S(=O)(=O)N3CCC[C@@H](Cc4ccccc4)C3)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000027198286 561844676 /nfs/dbraw/zinc/84/46/76/561844676.db2.gz QPLIWZBPQNAMNX-GJDOKZOISA-N 0 0 608.164 5.095 1 30 KKEFRN COc1cc(CNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@@H]4CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3C2)ccc1O ZINC000027202245 561845312 /nfs/dbraw/zinc/84/53/12/561845312.db2.gz RUZGRHYMZMZUEN-PJQGHSMXSA-N 0 0 591.833 6.969 1 30 KKEFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@H]([C@H]2CCCC=C2C)C=C[C@@]12CO2 ZINC000027426839 561858515 /nfs/dbraw/zinc/85/85/15/561858515.db2.gz JIPAYPCWVNEXAX-IAKNDMNKSA-N 0 0 522.770 8.514 1 30 KKEFRN COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 ZINC000027518113 561861953 /nfs/dbraw/zinc/86/19/53/561861953.db2.gz CUSBLRWSKDFNRC-LJAQVGFWSA-N 0 0 553.688 5.107 1 30 KKEFRN N=C(NCc1cccs1)NN=Cc1c2ccccc2c(C=NNC(=N)NCc2cccs2)c2ccccc12 ZINC000027559184 561870228 /nfs/dbraw/zinc/87/02/28/561870228.db2.gz VZMVWBUJXIYJBE-WMFSDKRHSA-N 0 0 538.706 5.412 1 30 KKEFRN CN(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000027629611 561873724 /nfs/dbraw/zinc/87/37/24/561873724.db2.gz NAMNFWDQVDRZFL-UHFFFAOYSA-N 0 0 592.700 5.196 1 30 KKEFRN N#CNC(=NCc1ccc[n+]([O-])c1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1 ZINC000027708674 561879333 /nfs/dbraw/zinc/87/93/33/561879333.db2.gz SCQNETOOVNYIJP-RUZDIDTESA-N 0 0 644.799 5.463 1 30 KKEFRN CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000027732142 561881471 /nfs/dbraw/zinc/88/14/71/561881471.db2.gz SXSUPFNIHPBGBJ-UVBGLCJASA-N 0 0 538.016 6.270 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H]1O[C@H](CC2=CCCCC2)C=CC1=O ZINC000027764758 561884535 /nfs/dbraw/zinc/88/45/35/561884535.db2.gz KZPOCIFPRGNTIJ-BCRRAQMASA-N 0 0 532.765 8.791 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1ccccc1C(=O)N1CCc2c(sc3c2C(c2ccccc2Cl)=N[C@@H](C)c2nnc(C)n2-3)C1 ZINC000027868901 561888102 /nfs/dbraw/zinc/88/81/02/561888102.db2.gz WXHMQEDCNMZURV-VWEJHCKQSA-N 0 0 736.298 7.299 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CC[C@@]34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2 ZINC000028229001 561908672 /nfs/dbraw/zinc/90/86/72/561908672.db2.gz 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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@@H](C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029306289 562011698 /nfs/dbraw/zinc/01/16/98/562011698.db2.gz QWCQAPGYSYHHQM-XFMLQOQGSA-N 0 0 692.941 7.797 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319097 562012753 /nfs/dbraw/zinc/01/27/53/562012753.db2.gz KHDRUYNKMGWMPD-AYMMPPMGSA-N 0 0 732.962 8.452 1 30 KKEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(F)c(Cl)c1 ZINC000029464033 562023651 /nfs/dbraw/zinc/02/36/51/562023651.db2.gz QVZQLMBUZUVZCE-UTKZUKDTSA-N 0 0 535.091 5.369 1 30 KKEFRN Cc1cc(NC(=N)c2ccccn2)cc(C)c1-c1ccc(-c2c(C)cc(NC(=N)c3ccccn3)cc2C)o1 ZINC000029464194 562023729 /nfs/dbraw/zinc/02/37/29/562023729.db2.gz NMAQOHQDSSKQCH-UHFFFAOYSA-N 0 0 514.633 6.711 1 30 KKEFRN COC1(CC(C)C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464799 562023996 /nfs/dbraw/zinc/02/39/96/562023996.db2.gz AGGPTAKEWABCFB-MUUNZHRXSA-N 0 0 697.924 6.844 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464892 562024087 /nfs/dbraw/zinc/02/40/87/562024087.db2.gz YWPKBEPJHDRETK-SSEXGKCCSA-N 0 0 700.887 6.892 1 30 KKEFRN Cc1ccc(C(=N)Nc2ccc(-c3ccc(-c4ccc(NC(=N)c5ccc(C)cn5)cc4C)o3)c(C)c2)nc1 ZINC000029465469 562024305 /nfs/dbraw/zinc/02/43/05/562024305.db2.gz IOARWKOQYQWSGY-UHFFFAOYSA-N 0 0 514.633 6.711 1 30 KKEFRN Cc1cc(NC(=N)c2ccc3ccccc3n2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccc4ccccc4n3)cc2C)o1 ZINC000029466300 562024380 /nfs/dbraw/zinc/02/43/80/562024380.db2.gz FBXNLNQKDUEGFT-UHFFFAOYSA-N 0 0 586.699 8.401 1 30 KKEFRN CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000029467740 562024863 /nfs/dbraw/zinc/02/48/63/562024863.db2.gz UNVBWOKBSBOLIZ-BFYITVNDSA-N 0 0 522.615 6.084 1 30 KKEFRN CC(=O)OC[C@]12CCC(C)(C)C[C@@H]1C(=O)[C@](C)([C@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]1CC=O)CC2 ZINC000029553231 562031579 /nfs/dbraw/zinc/03/15/79/562031579.db2.gz WVESUJUPKGRSRM-GMOBHVSGSA-N 0 0 558.800 7.111 1 30 KKEFRN COc1c(I)cc(I)cc1C(=O)Nc1cc(C)c([C@@H](C#N)c2ccc(Cl)cc2)cc1Cl ZINC000029564170 562034055 /nfs/dbraw/zinc/03/40/55/562034055.db2.gz CPNSPZQMLFBXQY-SFHVURJKSA-N 0 0 677.107 7.427 1 30 KKEFRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C\c2ccccc2)N(c2ccc(Cl)cc2)C1=O ZINC000031841165 562036337 /nfs/dbraw/zinc/03/63/37/562036337.db2.gz ZQAPNHCQDCNCNE-YKLJQQLISA-N 0 0 520.036 6.782 1 30 KKEFRN CC(=O)OCC(C)=C1C(OC(C)=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](OC(C)=O)[C@@H](C)CC[C@H]12 ZINC000033917169 562037865 /nfs/dbraw/zinc/03/78/65/562037865.db2.gz IPTSNIQDTMWNTA-OUMZFEMNSA-N 0 0 530.702 6.413 1 30 KKEFRN C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1OC)O2 ZINC000034644079 562039547 /nfs/dbraw/zinc/03/95/47/562039547.db2.gz XDMGZVFTNUJGRX-YPAMIWDWSA-N 0 0 509.624 5.672 1 30 KKEFRN NS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000034718086 562040332 /nfs/dbraw/zinc/04/03/32/562040332.db2.gz IJQUBJNCAXIFSK-UHFFFAOYSA-N 0 0 618.265 5.282 1 30 KKEFRN NS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034718037 562040345 /nfs/dbraw/zinc/04/03/45/562040345.db2.gz FGDACTBUXYCUEM-UHFFFAOYSA-N 0 0 633.276 5.387 1 30 KKEFRN CCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799699 562040527 /nfs/dbraw/zinc/04/05/27/562040527.db2.gz LQSMOUKZKROBQM-UHFFFAOYSA-N 0 0 553.748 6.093 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799691 562040549 /nfs/dbraw/zinc/04/05/49/562040549.db2.gz ARBTYRHFRLXXMK-UHFFFAOYSA-N 0 0 665.964 9.213 1 30 KKEFRN CSc1ccc(CN2C(=O)N(CCCn3ccnc3)C(=O)[C@]2(C)c2cccc3ccccc32)cc1C#N ZINC000034790977 562040551 /nfs/dbraw/zinc/04/05/51/562040551.db2.gz OMQYMCBJBYJVGL-LJAQVGFWSA-N 0 0 509.635 5.400 1 30 KKEFRN CCCCCCCCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034803043 562042486 /nfs/dbraw/zinc/04/24/86/562042486.db2.gz XWOZOGJBOODUJU-DQEYMECFSA-N 0 0 517.711 5.048 1 30 KKEFRN C=CCn1c(Br)nc2c1c(Br)c(Br)c(Br)c2Br ZINC000036144196 562048268 /nfs/dbraw/zinc/04/82/68/562048268.db2.gz XVDZCNRRNDWVCH-UHFFFAOYSA-N 0 0 552.684 6.035 1 30 KKEFRN CCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176030 562049169 /nfs/dbraw/zinc/04/91/69/562049169.db2.gz OPZCQWPYINXWCE-UHFFFAOYSA-N 0 0 512.739 6.605 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176026 562049211 /nfs/dbraw/zinc/04/92/11/562049211.db2.gz KCTPIHXVLNNXIG-UHFFFAOYSA-N 0 0 540.793 7.385 1 30 KKEFRN CCCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036178870 562049793 /nfs/dbraw/zinc/04/97/93/562049793.db2.gz GGQDFJNNPVHTIK-UHFFFAOYSA-N 0 0 525.877 6.937 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000035967361 562045904 /nfs/dbraw/zinc/04/59/04/562045904.db2.gz KEMVYVHXUKAHGL-LXTSQJRISA-N 0 0 732.833 11.590 1 30 KKEFRN CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@@H]3[C@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c(C(C)C)c1 ZINC000036188834 562050952 /nfs/dbraw/zinc/05/09/52/562050952.db2.gz UKYYVYAVVDHSBL-AFDVQJJTSA-N 0 0 503.771 8.155 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000036241681 562051954 /nfs/dbraw/zinc/05/19/54/562051954.db2.gz MNLYMKCSPADTAF-UHFFFAOYSA-N 0 0 540.697 8.446 1 30 KKEFRN Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1[C@@H](Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268707 562052683 /nfs/dbraw/zinc/05/26/83/562052683.db2.gz NSHNYBPSXRQLAS-SFHVURJKSA-N 0 0 587.410 6.518 1 30 KKEFRN Cc1c[n+]([O-])cc(C)c1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268740 562052749 /nfs/dbraw/zinc/05/27/49/562052749.db2.gz TXQHCNQOCZKODH-IBGZPJMESA-N 0 0 601.437 6.826 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)n1 ZINC000036331281 562056440 /nfs/dbraw/zinc/05/64/40/562056440.db2.gz OQHPHVFCRHNDAY-RUZDIDTESA-N 0 0 515.624 7.132 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1 ZINC000036331264 562056446 /nfs/dbraw/zinc/05/64/46/562056446.db2.gz IALQOANZLGCWAY-VWLOTQADSA-N 0 0 516.517 7.420 1 30 KKEFRN CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286560 562054637 /nfs/dbraw/zinc/05/46/37/562054637.db2.gz LPFVTHQVZUGCCO-UHFFFAOYSA-N 0 0 583.774 5.728 1 30 KKEFRN CCCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000036311259 562055097 /nfs/dbraw/zinc/05/50/97/562055097.db2.gz QGSSOBWAUWLWGY-QPQHGXMVSA-N 0 0 551.772 6.107 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)c1ccccc1 ZINC000036331458 562056529 /nfs/dbraw/zinc/05/65/29/562056529.db2.gz BQWOVNMVDFFVBS-UHFFFAOYSA-N 0 0 539.789 9.119 1 30 KKEFRN CCCCCCCN(Cc1ccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1)C(=O)Nc1ccc(F)cc1F ZINC000036331443 562056559 /nfs/dbraw/zinc/05/65/59/562056559.db2.gz ZHCWSCWZXQGWOY-UHFFFAOYSA-N 0 0 624.801 10.319 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CC[C@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000036330502 562055926 /nfs/dbraw/zinc/05/59/26/562055926.db2.gz CLEXPFRKZBZIKK-NEKDWFFYSA-N 0 0 558.564 5.121 1 30 KKEFRN CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F ZINC000036331598 562056650 /nfs/dbraw/zinc/05/66/50/562056650.db2.gz VDTLUFGHUIYATP-UHFFFAOYSA-N 0 0 591.772 8.979 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1C)C(=O)Nc1ccc(F)cc1F ZINC000036330923 562056007 /nfs/dbraw/zinc/05/60/07/562056007.db2.gz JBOMVLKBIPTCLP-UHFFFAOYSA-N 0 0 604.811 9.799 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@H](COC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330966 562056130 /nfs/dbraw/zinc/05/61/30/562056130.db2.gz PENMEBVJBVEXIC-SSEXGKCCSA-N 0 0 522.774 9.260 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)ncnc2OC)c2ccccc2)n1 ZINC000036331007 562056136 /nfs/dbraw/zinc/05/61/36/562056136.db2.gz AFIHTRJHIVOCLA-JOCHJYFZSA-N 0 0 509.655 5.172 1 30 KKEFRN CCCCCCCCCCCCCSc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1C(C)=O ZINC000036349986 562057963 /nfs/dbraw/zinc/05/79/63/562057963.db2.gz SCZADDSZHZAKHC-UHFFFAOYSA-N 0 0 543.822 9.232 1 30 KKEFRN CCCCCCCN(CCCCCS[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)Nc1ccc(F)cc1F ZINC000036331582 562056657 /nfs/dbraw/zinc/05/66/57/562056657.db2.gz GNWIAIQULUJWFF-MGBGTMOVSA-N 0 0 606.783 8.488 1 30 KKEFRN CCCCCCCN(CCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000036331580 562056663 /nfs/dbraw/zinc/05/66/63/562056663.db2.gz NBZTUILXYUZCLY-UHFFFAOYSA-N 0 0 585.743 9.176 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2(C)CC2)CC1 ZINC000038140375 562062893 /nfs/dbraw/zinc/06/28/93/562062893.db2.gz SMMMKRBTISKMPA-HSZRJFAPSA-N 0 0 546.550 5.828 3 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143152 562063813 /nfs/dbraw/zinc/06/38/13/562063813.db2.gz FSHMOCOVNGAJTL-NDEPHWFRSA-O 0 0 538.771 7.509 1 30 KKEFRN CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12 ZINC000038149190 562065906 /nfs/dbraw/zinc/06/59/06/562065906.db2.gz IOKUDGNEANRFKV-UBDTYMALSA-N 0 0 572.702 5.802 1 30 KKEFRN O=C(Nc1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000038155952 562068269 /nfs/dbraw/zinc/06/82/69/562068269.db2.gz LRAPWJGDMPYFRU-UHFFFAOYSA-N 0 0 559.392 7.635 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000038153084 562067576 /nfs/dbraw/zinc/06/75/76/562067576.db2.gz IOXNBUNNEDDVHD-NEEKEDPPSA-N 0 0 550.850 7.794 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000038153122 562067743 /nfs/dbraw/zinc/06/77/43/562067743.db2.gz DFFAFLRZQUCJPN-IAPPQJPRSA-N 0 0 557.658 8.670 1 30 KKEFRN C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(cc(C(F)(F)F)cc2-c2cc(F)c(F)c(F)c2)[nH]1 ZINC000038157619 562069309 /nfs/dbraw/zinc/06/93/09/562069309.db2.gz HMULQEIBOXUZNN-GFCCVEGCSA-N 0 0 589.462 6.287 1 30 KKEFRN FC(F)(F)c1ccc(-c2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1 ZINC000038157653 562069361 /nfs/dbraw/zinc/06/93/61/562069361.db2.gz RPRXYBAWGKWROS-UHFFFAOYSA-N 0 0 559.436 7.008 1 30 KKEFRN N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(Cc4nccs4)CC3)cc2)c1 ZINC000038157846 562069570 /nfs/dbraw/zinc/06/95/70/562069570.db2.gz WJTIVJAGYAGNRP-UHFFFAOYSA-N 0 0 573.619 7.814 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157992 562070013 /nfs/dbraw/zinc/07/00/13/562070013.db2.gz SNRMXQQMSCCTPD-OAQYLSRUSA-N 0 0 587.410 7.544 1 30 KKEFRN CCCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O ZINC000038159198 562070443 /nfs/dbraw/zinc/07/04/43/562070443.db2.gz ZWFCTQZHNQAEPL-VWLOTQADSA-N 0 0 510.675 5.342 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(CC)c1 ZINC000038361362 562071051 /nfs/dbraw/zinc/07/10/51/562071051.db2.gz ZPUDUHCPMAVNNC-UHFFFAOYSA-O 0 0 602.798 9.593 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361416 562071141 /nfs/dbraw/zinc/07/11/41/562071141.db2.gz QRQWFVBUROQFSG-SSEXGKCCSA-O 0 0 584.780 8.093 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC ZINC000038361405 562071149 /nfs/dbraw/zinc/07/11/49/562071149.db2.gz GTCJOAAFTBRUQZ-GDLZYMKVSA-O 0 0 584.780 8.093 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC ZINC000038361418 562071196 /nfs/dbraw/zinc/07/11/96/562071196.db2.gz IWESUVBSCLQSSW-WJOKGBTCSA-O 0 0 598.807 8.401 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2C)c1)OC ZINC000038361436 562071286 /nfs/dbraw/zinc/07/12/86/562071286.db2.gz FZSSGWOJRFTTNN-YTTGMZPUSA-O 0 0 612.834 8.709 1 30 KKEFRN CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865353 562081335 /nfs/dbraw/zinc/08/13/35/562081335.db2.gz HTDODMSZAQARTM-RTBURBONSA-N 0 0 527.521 6.744 1 30 KKEFRN CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Oc2ccccc2)cc1Cl ZINC000040881275 562082661 /nfs/dbraw/zinc/08/26/61/562082661.db2.gz NUWZEYGRQJGLMU-MUUNZHRXSA-N 0 0 502.998 7.001 1 30 KKEFRN Cc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000040915920 562083929 /nfs/dbraw/zinc/08/39/29/562083929.db2.gz CQXRXQKTIQDXLH-UHFFFAOYSA-N 0 0 508.581 7.100 1 30 KKEFRN O=C(CSC1=C(SCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O)OCc1ccccc1 ZINC000040952043 562086155 /nfs/dbraw/zinc/08/61/55/562086155.db2.gz XFRKUIZHPLHNOL-UHFFFAOYSA-N 0 0 518.612 5.230 1 30 KKEFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1 ZINC000040972483 562086947 /nfs/dbraw/zinc/08/69/47/562086947.db2.gz KZZWGXVRXBWXJW-UHFFFAOYSA-N 0 0 527.521 6.888 1 30 KKEFRN Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OCc3ccccc3)cc2F)n1 ZINC000042803524 562088236 /nfs/dbraw/zinc/08/82/36/562088236.db2.gz QIRFXOXAHTWAEQ-MGBGTMOVSA-N 0 0 577.656 7.271 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N=Nc5nc6nc7ccccc7nc6s5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000042803599 562088406 /nfs/dbraw/zinc/08/84/06/562088406.db2.gz QCWORQRABIRCDF-OIEHKEQKSA-N 0 0 583.890 10.049 1 30 KKEFRN Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000042803949 562088602 /nfs/dbraw/zinc/08/86/02/562088602.db2.gz YCAQGIUZBOZZIT-FGGRXUJQSA-N 0 0 553.706 6.164 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCc3ccccc3)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000042806341 562089516 /nfs/dbraw/zinc/08/95/16/562089516.db2.gz OTZWIADNDFAKOU-RORDDROHSA-N 0 0 547.740 5.360 1 30 KKEFRN Cc1cc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OCc3ccccc3)cc2F)no1 ZINC000042806556 562089725 /nfs/dbraw/zinc/08/97/25/562089725.db2.gz WHWBKFIIXPWRLP-WJOKGBTCSA-N 0 0 567.617 6.864 1 30 KKEFRN COc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(CC(=O)C=Cc3ccc(O)c(O)c3)c(OC)c2)cc1OC ZINC000070455627 560047142 /nfs/dbraw/zinc/04/71/42/560047142.db2.gz PPWWRXXJAUFNNK-IAGMPIJMSA-N 0 0 532.589 5.024 1 30 biogenic,in-vitro KKEFRN CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=COC(=O)C5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](Oc3ccccc3)C[C@H]12 ZINC000100406235 560052514 /nfs/dbraw/zinc/05/25/14/560052514.db2.gz ONYWQVRJVKUVBJ-ZNQWYLDMSA-N 0 0 532.633 5.782 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@H](C/C=C(\C)CO)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042385 560053619 /nfs/dbraw/zinc/05/36/19/560053619.db2.gz WAWNJTSHFZXFBV-KCTJDVLHSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CC(C)=CCCc1c(C)c(CCC=C(C)C)c2cc3c(c(O)c2c1O)C(=O)CC(=O)[C@H]3CCC=C(C)C ZINC000100003276 560053896 /nfs/dbraw/zinc/05/38/96/560053896.db2.gz MOEAIDZYQVVRRP-VWLOTQADSA-N 0 0 502.695 8.825 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000095909677 560059493 /nfs/dbraw/zinc/05/94/93/560059493.db2.gz CGOREOGIIZSTET-BRBMIAPZSA-N 0 0 568.836 6.281 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OC)c2-c2cc3ccc(O)cc3cc2CO)[C@@H](O)CCCC1 ZINC000085632008 560067614 /nfs/dbraw/zinc/06/76/14/560067614.db2.gz CKIIIUQGGHBQEE-DEUJINQISA-N 0 0 532.677 5.683 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630629 560068171 /nfs/dbraw/zinc/06/81/71/560068171.db2.gz HTBFIIXAMRRHQF-ZHACJKMWSA-N 0 0 558.719 6.398 1 30 biogenic,in-vitro KKEFRN C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1)CCc1ccccc1 ZINC000085629958 560068307 /nfs/dbraw/zinc/06/83/07/560068307.db2.gz KBWLCWIOSNJMKQ-IJMNMRELSA-N 0 0 578.749 8.589 1 30 biogenic,in-vitro KKEFRN C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1 ZINC000085629921 560068315 /nfs/dbraw/zinc/06/83/15/560068315.db2.gz RSTHRKPZZZZBDS-DRGXBFSJSA-N 0 0 518.650 6.481 1 30 biogenic,in-vitro KKEFRN CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC2CCCCC2)CCC(C)=O)c1 ZINC000085625150 560069490 /nfs/dbraw/zinc/06/94/90/560069490.db2.gz GJYIYASJMGCNDE-KDZJVGDTSA-N 0 0 512.731 7.764 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 ZINC000085547158 560072399 /nfs/dbraw/zinc/07/23/99/560072399.db2.gz PASKFQTVSNUUOC-LFPOSMMQSA-N 0 0 510.803 7.730 1 30 biogenic,in-vitro KKEFRN 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](O)CC[C@@]34C)[C@@]2(O)C1 ZINC000085530446 560073524 /nfs/dbraw/zinc/07/35/24/560073524.db2.gz KLJIPVGWAKFUJT-UMJAWZGYSA-N 0 0 500.720 5.616 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](CCCO)[C@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085492705 560075092 /nfs/dbraw/zinc/07/50/92/560075092.db2.gz BMQVTYIVAGPHHY-VCUFMJLISA-N 0 0 578.835 5.640 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]1Cc1ccc[nH]1 ZINC000085492679 560075201 /nfs/dbraw/zinc/07/52/01/560075201.db2.gz MDSUSVPIMNFLSK-NMDSYSSDSA-N 0 0 598.849 6.224 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978333 560192523 /nfs/dbraw/zinc/19/25/23/560192523.db2.gz LCTHKUJMKQOYDY-OFFXKZHUSA-N 0 0 528.642 5.147 3 30 in-vitro KKEFRN CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C1=C(C=CC(C)(C)O1)C3=O ZINC000015267612 560229950 /nfs/dbraw/zinc/22/99/50/560229950.db2.gz KFXIGAOBONVSQG-UHFFFAOYSA-N 0 0 526.717 8.834 1 30 biogenic,in-vitro KKEFRN O=S(=O)(C=C=Cc1ccccc1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000043022389 562644970 /nfs/dbraw/zinc/64/49/70/562644970.db2.gz FYCPUPUMAUJEFH-UHFFFAOYSA-N 0 0 534.658 5.512 1 30 KKEFRN N#Cc1ccc(OCCCCCn2cc(C=C3NC(=S)NC3=O)c3cc(Br)ccc32)cc1 ZINC000043063457 562645263 /nfs/dbraw/zinc/64/52/63/562645263.db2.gz GTYPHPKAFMZQNI-MTJSOVHGSA-N 0 0 509.429 5.281 1 30 KKEFRN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1 ZINC000043065866 562645329 /nfs/dbraw/zinc/64/53/29/562645329.db2.gz WZQUDFSWOKVBNX-BRJLIKDPSA-N 0 0 517.608 6.124 1 30 KKEFRN O=C1c2ccccc2C2=Nc3[nH]nc(-c4ccsc4)c3[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C12 ZINC000043120162 562646033 /nfs/dbraw/zinc/64/60/33/562646033.db2.gz IJTYFWLXOVOKII-KRWDZBQOSA-N 0 0 517.454 7.341 1 30 KKEFRN Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c3cccc4C(F)(F)F)c2)c1 ZINC000043123232 562646255 /nfs/dbraw/zinc/64/62/55/562646255.db2.gz IKYMOODGQWULPF-UHFFFAOYSA-N 0 0 556.481 8.643 1 30 KKEFRN CN1C[C@H](c2ccc(Br)cc2)[C@]2(CN(C)C/C(=C\c3ccc(Br)cc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000043278606 562647293 /nfs/dbraw/zinc/64/72/93/562647293.db2.gz GZWXVZFJJCYRIN-DUNSEXALSA-N 0 0 621.373 5.673 1 30 KKEFRN CCCCCCCCCCCCO/N=C(\CCCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O ZINC000043273846 562647299 /nfs/dbraw/zinc/64/72/99/562647299.db2.gz DBZUVTPWHBCLKU-WGPBWIAQSA-N 0 0 513.719 8.251 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043278706 562647334 /nfs/dbraw/zinc/64/73/34/562647334.db2.gz JHQFITRKCSXTRP-HHHXNRCGSA-O 0 0 508.745 7.883 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 ZINC000043285185 562647382 /nfs/dbraw/zinc/64/73/82/562647382.db2.gz ZKORMRMSTKFKMV-WJOKGBTCSA-N 0 0 520.758 9.305 1 30 KKEFRN CCCCCC/C=C/CCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000043285516 562647383 /nfs/dbraw/zinc/64/73/83/562647383.db2.gz BKYGORFFNPTJBX-PIANWQSPSA-N 0 0 648.837 8.853 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043300230 562647409 /nfs/dbraw/zinc/64/74/09/562647409.db2.gz LVDKUXFHUPSGJC-LJAQVGFWSA-N 0 0 540.697 8.200 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300560 562647479 /nfs/dbraw/zinc/64/74/79/562647479.db2.gz KYYBWQLSBFSLQE-MUUNZHRXSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000043352268 562647933 /nfs/dbraw/zinc/64/79/33/562647933.db2.gz NHTWVSNNUSCLFN-RRPNLBNLSA-N 0 0 519.686 5.334 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCCCC[N+](C)(C)C)OC(C)=O ZINC000043352541 562647942 /nfs/dbraw/zinc/64/79/42/562647942.db2.gz QQZWVMDXUXONSZ-NDEPHWFRSA-O 0 0 552.754 7.036 1 30 KKEFRN CCCCCCCCOc1cc(OCCCCCCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1 ZINC000043352743 562647972 /nfs/dbraw/zinc/64/79/72/562647972.db2.gz GMPMYUWJNAUXEX-UHFFFAOYSA-N 0 0 546.670 9.957 1 30 KKEFRN C=C(C)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)[C@@H](O)C[C@H](O)[C@@]5(C)C(=O)OC)[C@@H](OC)O1 ZINC000043356678 562647993 /nfs/dbraw/zinc/64/79/93/562647993.db2.gz QPYCAQVRIHEGFV-TXMWYVDOSA-N 0 0 530.746 5.254 1 30 KKEFRN CCCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O ZINC000043365977 562648060 /nfs/dbraw/zinc/64/80/60/562648060.db2.gz CDYAYMBWUJDEBW-LJAQVGFWSA-N 0 0 524.698 8.581 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br ZINC000043382009 562648166 /nfs/dbraw/zinc/64/81/66/562648166.db2.gz QREHSGUEJWIGCR-JABRLBJMSA-N 0 0 588.588 7.142 1 30 KKEFRN CCCCCCCCCCCCCCCCc1ccccc1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409161 562648247 /nfs/dbraw/zinc/64/82/47/562648247.db2.gz UEJXKVMQVOPDAV-WJOKGBTCSA-O 0 0 600.798 7.861 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1c1ccc(OC)c(OC)c1 ZINC000043411614 562648350 /nfs/dbraw/zinc/64/83/50/562648350.db2.gz PAQIPTKEZVTAHG-KXSVIILXSA-N 0 0 593.849 9.385 1 30 KKEFRN CCCCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+]2(C)CCOCC2)CC1 ZINC000043439575 562648501 /nfs/dbraw/zinc/64/85/01/562648501.db2.gz TYWXZOOOXDBWIZ-UHFFFAOYSA-O 0 0 546.750 7.184 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439582 562648523 /nfs/dbraw/zinc/64/85/23/562648523.db2.gz ILLILTKBYHPOIA-MHZLTWQESA-O 0 0 566.737 6.563 1 30 KKEFRN CCCCCCCO[C@H]1[C@@H]2O[C@H](c3ccc(OC)cc3)OC[C@H]2O[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000043450361 562648542 /nfs/dbraw/zinc/64/85/42/562648542.db2.gz YQAPJHVEZXVWBD-RFQHCYMRSA-N 0 0 576.730 6.992 1 30 KKEFRN O=C(N1CCc2ccccc2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443398 562648576 /nfs/dbraw/zinc/64/85/76/562648576.db2.gz HSBXZSPWCOJWBZ-UHFFFAOYSA-N 0 0 529.243 5.945 1 30 KKEFRN CCCCCCCCCCCCCCCO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000043481699 562648647 /nfs/dbraw/zinc/64/86/47/562648647.db2.gz ZMYUATRBJLRDBF-HHHXNRCGSA-N 0 0 507.140 8.364 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)N1S(C)(=O)=O ZINC000043482025 562648674 /nfs/dbraw/zinc/64/86/74/562648674.db2.gz HQMFYKQQRJENLD-PXJZQJOASA-N 0 0 538.864 7.440 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1=O ZINC000043523704 562648854 /nfs/dbraw/zinc/64/88/54/562648854.db2.gz ZOIKTJXGOROGOY-VJGNERBWSA-N 0 0 575.672 5.954 1 30 KKEFRN C=C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O ZINC000043532080 562649244 /nfs/dbraw/zinc/64/92/44/562649244.db2.gz AWXVXGRPEATSKO-DXKYAHCESA-N 0 0 502.607 5.259 1 30 KKEFRN CS(=O)(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000043532565 562649423 /nfs/dbraw/zinc/64/94/23/562649423.db2.gz WCIGJVRKRMCCLY-UHFFFAOYSA-N 0 0 583.541 5.280 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)c1ccc(CCCCCCC)cc1 ZINC000043552989 562649712 /nfs/dbraw/zinc/64/97/12/562649712.db2.gz IPIXOGIRYTXKTH-IOWSJCHKSA-N 0 0 503.812 8.132 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCCCCCO[P@@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043574803 562649972 /nfs/dbraw/zinc/64/99/72/562649972.db2.gz YQQVKXOESGQGGK-RNKBMQNTSA-N 0 0 568.740 7.401 1 30 KKEFRN CCNC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000043587198 562650007 /nfs/dbraw/zinc/65/00/07/562650007.db2.gz SCAHBNPRCMQNNB-XLIONFOSSA-N 0 0 609.497 6.191 1 30 KKEFRN CCOC(=O)c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000043664424 562650698 /nfs/dbraw/zinc/65/06/98/562650698.db2.gz HNWGMYWQWPIEDU-UHFFFAOYSA-N 0 0 547.258 6.649 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](COC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043664074 562650703 /nfs/dbraw/zinc/65/07/03/562650703.db2.gz WDKVCIUTMJTUAM-SANMLTNESA-O 0 0 510.717 6.587 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[S@@](=O)c1ccc(C)cc1)NC(C)=O ZINC000043676797 562650731 /nfs/dbraw/zinc/65/07/31/562650731.db2.gz DMWNPZHTTLREEX-GERKYKROSA-N 0 0 521.852 8.276 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](O)COC(=O)c2cccnc2)cc1 ZINC000043705852 562650791 /nfs/dbraw/zinc/65/07/91/562650791.db2.gz UPAILVWKCRZELX-PMERELPUSA-N 0 0 540.745 7.350 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC(=O)NCc1ccncc1)NC(=O)C(C)(C)C ZINC000043860820 562651073 /nfs/dbraw/zinc/65/10/73/562651073.db2.gz QXMFWMCUUZHNTH-HXYYQIRISA-N 0 0 516.771 6.030 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])CC[N+](C)(C)C)OC(C)=O ZINC000043860767 562651085 /nfs/dbraw/zinc/65/10/85/562651085.db2.gz SWGOOUKBMALHER-MUUNZHRXSA-O 0 0 536.755 7.104 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@H](CC)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000043938704 562651242 /nfs/dbraw/zinc/65/12/42/562651242.db2.gz DAKDECDDNHHPAG-OAQYLSRUSA-N 0 0 579.685 8.583 1 30 KKEFRN CCCCCCCCCCOCc1ccc(OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)cc1 ZINC000043947639 562651327 /nfs/dbraw/zinc/65/13/27/562651327.db2.gz KFBSYXGBBNCZBJ-HHHXNRCGSA-O 0 0 546.662 5.494 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000044052837 562651853 /nfs/dbraw/zinc/65/18/53/562651853.db2.gz PBDXAWBWCWNTHY-XZBQGDEJSA-N 0 0 573.818 8.541 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccccc3-c3cccc4ccccc43)c2)C1=O ZINC000044052869 562651867 /nfs/dbraw/zinc/65/18/67/562651867.db2.gz HVPDQALJLMAIEW-QOEXFKEZSA-N 0 0 633.833 7.755 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccc(O)cc2)cc1 ZINC000044053401 562652005 /nfs/dbraw/zinc/65/20/05/562652005.db2.gz YZBBMDNOOZKYAV-KKUMVYOXSA-N 0 0 535.769 7.680 1 30 KKEFRN CCCCCCCCCC(=O)O[C@@]12CCO[C@@H]1N(C[C@]1(C)C(=O)C(C)=C(CCCC)C1=O)c1ccccc12 ZINC000044069219 562652071 /nfs/dbraw/zinc/65/20/71/562652071.db2.gz ZRGIYNOAMBISRA-DCMFLLSESA-N 0 0 523.714 6.797 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044093827 562652336 /nfs/dbraw/zinc/65/23/36/562652336.db2.gz RUXSBLVXVYARGL-VVFOMJQBSA-N 0 0 516.763 5.513 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CC[C@@H](OC(C)C)O2)C1=O ZINC000044117311 562652365 /nfs/dbraw/zinc/65/23/65/562652365.db2.gz SQSLSRAOGUBPKZ-YNNKJJCMSA-N 0 0 512.684 5.167 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1ccc(C[n+]2csc(C)c2)cc1)OC ZINC000044118586 562652384 /nfs/dbraw/zinc/65/23/84/562652384.db2.gz CIBITEMPFQUJGW-HKBQPEDESA-O 0 0 598.807 8.401 1 30 KKEFRN CCCCCCCSC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)NCC)[C@@H]2O[C@@H](/C=C/c3ccccc3)O[C@@H]21 ZINC000044138394 562652458 /nfs/dbraw/zinc/65/24/58/562652458.db2.gz RSANUNNIKGGPIN-FKQFGCENSA-N 0 0 566.728 5.392 1 30 KKEFRN 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)C[C@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044280943 562652999 /nfs/dbraw/zinc/65/29/99/562652999.db2.gz OSMQQGQBUWHWBS-VCQRJSLTSA-N 0 0 549.840 8.506 1 30 KKEFRN CCO/N=C1\C=C[C@@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C ZINC000044281594 562653198 /nfs/dbraw/zinc/65/31/98/562653198.db2.gz OSSWFERKABGYCG-IHZWXZMHSA-N 0 0 525.642 5.384 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(=S)NC3CCCCC3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000044305370 562653445 /nfs/dbraw/zinc/65/34/45/562653445.db2.gz NHQQWSHTWRDOPS-VKJJXFNQSA-N 0 0 597.954 8.722 1 30 KKEFRN CCCCCCCCCCCCCCO[P@@](=O)(OCCC#N)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000044308151 562654204 /nfs/dbraw/zinc/65/42/04/562654204.db2.gz NFWHSLUXMMEFOY-SJARJILFSA-N 0 0 635.697 7.516 1 30 KKEFRN CCCCCCCCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O ZINC000044324063 562654328 /nfs/dbraw/zinc/65/43/28/562654328.db2.gz GRBNSBCKJZIERT-UHFFFAOYSA-N 0 0 552.719 6.923 1 30 KKEFRN CC(C)=CC[C@H](OC(C)=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@]1(C)COC(C)=O ZINC000044351665 562654780 /nfs/dbraw/zinc/65/47/80/562654780.db2.gz BKYTUKQTWNSKPW-PSUFSJHHSA-N 0 0 596.805 7.400 1 30 KKEFRN CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c2nnnn2c2ccccc2c1-c1ccc(F)cc1 ZINC000044359149 562655411 /nfs/dbraw/zinc/65/54/11/562655411.db2.gz VOHODNOZJSLCHG-UHFFFAOYSA-N 0 0 547.434 6.393 1 30 KKEFRN C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1 ZINC000044361031 562655660 /nfs/dbraw/zinc/65/56/60/562655660.db2.gz GNTGLPIGDSGCGO-UHFFFAOYSA-N 0 0 526.014 5.386 1 30 KKEFRN Cc1cc(-n2ccc(-c3nccs3)n2)c2nc(C(F)(F)F)n(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1 ZINC000044386402 562655911 /nfs/dbraw/zinc/65/59/11/562655911.db2.gz ZZMMAXVKOMGZPB-UHFFFAOYSA-N 0 0 562.421 7.095 1 30 KKEFRN CN1C[C@H](c2ccccc2Cl)[C@]2(CN(C)C/C(=C\c3ccccc3Cl)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000044386572 562655925 /nfs/dbraw/zinc/65/59/25/562655925.db2.gz HYQVHLFXLIPSLC-RFZHLFMVSA-N 0 0 532.471 5.455 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000044386559 562655963 /nfs/dbraw/zinc/65/59/63/562655963.db2.gz OVCBVNXWJQGESU-PMACEKPBSA-N 0 0 541.548 7.134 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000044404225 562656369 /nfs/dbraw/zinc/65/63/69/562656369.db2.gz XPESREFDQRQDRB-HHHXNRCGSA-O 0 0 524.744 6.855 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCCO[P@]1(=O)CO[C@@H](CN2CCC(N)=NC2=O)CO1 ZINC000044430665 562657586 /nfs/dbraw/zinc/65/75/86/562657586.db2.gz ZTHWANCYYFTHOF-GELPCWRISA-N 0 0 545.702 6.850 1 30 KKEFRN CC(C)(O)Cc1ccc2c3[nH]c(-c4c(C#N)cc(F)cc4C#N)nc3c3ccc(OCCC4CC4)cc3c2c1 ZINC000045245781 562659768 /nfs/dbraw/zinc/65/97/68/562659768.db2.gz PYRKKGOKRMZEIT-UHFFFAOYSA-N 0 0 518.592 6.911 1 30 in-vivo KKEFRN Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2CSCc2cccc(C#N)c2)c1 ZINC000045253222 562659813 /nfs/dbraw/zinc/65/98/13/562659813.db2.gz BYQZBROEUGRBNQ-UHFFFAOYSA-N 0 0 516.404 6.002 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000045291430 562660328 /nfs/dbraw/zinc/66/03/28/562660328.db2.gz IQZXVPKSRQNNRH-QFIPXVFZSA-N 0 0 501.439 5.151 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cn4)ccc32)c(Cl)cc1Cl ZINC000045319101 562660930 /nfs/dbraw/zinc/66/09/30/562660930.db2.gz RSLHSUVMGKXAEL-UHFFFAOYSA-N 0 0 520.420 6.060 1 30 KKEFRN N#CCc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045351035 562661727 /nfs/dbraw/zinc/66/17/27/562661727.db2.gz MGHJGZDFKZPCBF-UHFFFAOYSA-N 0 0 517.420 5.722 1 30 KKEFRN N#CCc1c(C(=O)N2CCN(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045391569 562662545 /nfs/dbraw/zinc/66/25/45/562662545.db2.gz JJKVOVGHJDQLCO-UHFFFAOYSA-N 0 0 516.432 5.875 1 30 KKEFRN CCOP(=O)(CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC ZINC000045495575 562662615 /nfs/dbraw/zinc/66/26/15/562662615.db2.gz STABKZGQOREEIG-KVVJQUGZSA-N 0 0 515.459 5.078 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2cccc(OC)c2)c(-c2cccc(OC)c2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000049600077 562665032 /nfs/dbraw/zinc/66/50/32/562665032.db2.gz PFMVYRIXRRFDAS-UHFFFAOYSA-N 0 0 650.836 9.806 1 30 KKEFRN O=C(CN1CCCCC1)Nc1cc(COC(=O)CCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049616008 562666734 /nfs/dbraw/zinc/66/67/34/562666734.db2.gz XAQQYCYTOPEMRR-UHFFFAOYSA-N 0 0 637.136 6.885 1 30 KKEFRN Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21 ZINC000049626973 562667462 /nfs/dbraw/zinc/66/74/62/562667462.db2.gz JPDVKQVKDUTMTK-UHFFFAOYSA-N 0 0 626.537 5.595 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667551 /nfs/dbraw/zinc/66/75/51/562667551.db2.gz UDMWFIDLZCSCDM-RZEJIVMJSA-N 0 0 706.968 8.235 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667633 /nfs/dbraw/zinc/66/76/33/562667633.db2.gz PQSKVQKWZVFHTI-HTXMJLCWSA-N 0 0 718.979 8.377 1 30 KKEFRN CCCCCCCCCCCCCCOc1cc(Cl)c(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1Cl ZINC000049649312 562667811 /nfs/dbraw/zinc/66/78/11/562667811.db2.gz DVBVFTHSGNRRGL-UHFFFAOYSA-O 0 0 643.634 10.337 1 30 KKEFRN O=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000049639775 562667817 /nfs/dbraw/zinc/66/78/17/562667817.db2.gz SUCBBBZXDRGKHH-UHFFFAOYSA-N 0 0 679.217 8.056 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667936 /nfs/dbraw/zinc/66/79/36/562667936.db2.gz FFPLPROIEGQPQC-CCINNETLSA-N 0 0 721.979 9.050 1 30 KKEFRN CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 ZINC000049678101 562668445 /nfs/dbraw/zinc/66/84/45/562668445.db2.gz CEDSOEBPHFGRGL-SANMLTNESA-N 0 0 570.546 5.226 1 30 KKEFRN CN(C)CCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049694542 562669458 /nfs/dbraw/zinc/66/94/58/562669458.db2.gz YXKZMFYMKYMOIA-VWLOTQADSA-N 0 0 558.535 5.083 1 30 KKEFRN O=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000049694596 562669561 /nfs/dbraw/zinc/66/95/61/562669561.db2.gz BISOOQFLRNLBOQ-UHFFFAOYSA-N 0 0 649.411 6.832 1 30 KKEFRN O=c1c2ccccc2nc(C(F)(F)F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000049694685 562669646 /nfs/dbraw/zinc/66/96/46/562669646.db2.gz JJJIEERTIODMLN-UHFFFAOYSA-N 0 0 641.310 6.184 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ccc(I)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049694984 562670056 /nfs/dbraw/zinc/67/00/56/562670056.db2.gz UDLVDGAQLRGBLK-BYRIPPSCSA-N 0 0 655.705 9.456 1 30 KKEFRN O=C([C@@H]1CCCO1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695165 562670212 /nfs/dbraw/zinc/67/02/12/562670212.db2.gz RWXNTXGKTCBDLL-PMERELPUSA-N 0 0 593.555 5.043 1 30 KKEFRN O=C(c1ccccn1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695164 562670236 /nfs/dbraw/zinc/67/02/36/562670236.db2.gz HAYWXSYVXUUKEV-UHFFFAOYSA-N 0 0 600.550 5.573 1 30 KKEFRN O=C(c1ccco1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695229 562670297 /nfs/dbraw/zinc/67/02/97/562670297.db2.gz WXNIZSPNJPTXLY-UHFFFAOYSA-N 0 0 589.523 5.771 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049695498 562670658 /nfs/dbraw/zinc/67/06/58/562670658.db2.gz BBLSHACXYUMXAD-ZZJQNEBHSA-N 0 0 512.779 5.606 1 30 KKEFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000049708449 562670906 /nfs/dbraw/zinc/67/09/06/562670906.db2.gz SNQCHJQCLDPOQM-DEDYPNTBSA-N 0 0 529.560 6.907 1 30 KKEFRN O=C(NCC1=C[C@@H]2Oc3ccccc3C(=O)C2=CN1c1ncc(Br)cc1Br)c1ccc2ccccc2c1 ZINC000049708627 562670990 /nfs/dbraw/zinc/67/09/90/562670990.db2.gz OKJJPRLOOLIEHE-SANMLTNESA-N 0 0 617.297 6.422 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(OC)nccn2c1-c1ccc(C#N)cc1 ZINC000049722567 562672198 /nfs/dbraw/zinc/67/21/98/562672198.db2.gz QAVDKIXQNPYUJP-GOSISDBHSA-N 0 0 617.625 5.001 1 30 KKEFRN C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1 ZINC000049722621 562672278 /nfs/dbraw/zinc/67/22/78/562672278.db2.gz NQDZXGBUJMRXDE-HXUWFJFHSA-N 0 0 653.702 6.260 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(Cl)nccn2c1-c1ccc(C#N)cc1 ZINC000049722614 562672298 /nfs/dbraw/zinc/67/22/98/562672298.db2.gz WNDUVPYZKSJMGI-QGZVFWFLSA-N 0 0 622.044 5.646 1 30 KKEFRN COC(=O)c1ccccc1COc1ccc(CC2(NC(=O)[C@H](Nc3ccc(C#N)c4ccccc34)C(C)(C)C)CCCC2)cc1 ZINC000049723113 562672949 /nfs/dbraw/zinc/67/29/49/562672949.db2.gz WNMOGUGMAIXOCL-UMSFTDKQSA-N 0 0 603.763 7.575 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H](O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049746384 562674416 /nfs/dbraw/zinc/67/44/16/562674416.db2.gz BUWMLPJSOCXEFL-LOGMLYAOSA-N 0 0 542.845 7.973 1 30 KKEFRN N#CCc1c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049746553 562674514 /nfs/dbraw/zinc/67/45/14/562674514.db2.gz DOTRNDAQICTKOW-RUZDIDTESA-N 0 0 533.434 7.419 1 30 KKEFRN Oc1ccccc1C=Nc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(N=Cc7ccccc7O)cc6)nc5c4)ccc3[nH]2)cc1 ZINC000049746953 562674659 /nfs/dbraw/zinc/67/46/59/562674659.db2.gz GAZHIWSZFDXVDK-GVRDMIKJSA-N 0 0 624.704 9.353 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(/C=C3\CCOC3=O)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 ZINC000049746925 562674682 /nfs/dbraw/zinc/67/46/82/562674682.db2.gz NZFGWXPDGCTDFY-YUJITGAESA-N 0 0 550.824 8.449 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049756940 562675345 /nfs/dbraw/zinc/67/53/45/562675345.db2.gz GIBKNSMHWJEAQM-UHFFFAOYSA-N 0 0 592.817 10.129 1 30 KKEFRN CC(C)(C)C#C[C@@H](CCC(F)(F)F)[N@@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049757058 562675473 /nfs/dbraw/zinc/67/54/73/562675473.db2.gz IALNJMQIZBSHQV-NLWGTHIKSA-N 0 0 513.469 6.939 1 30 KKEFRN Cc1ccc2nc(/N=C3\C(=O)N(CN(c4ccccc4)c4ccccc4)c4cccc(Br)c43)sc2c1 ZINC000049757327 562675920 /nfs/dbraw/zinc/67/59/20/562675920.db2.gz HLORBFDFEZVDKO-MXNGAVTRSA-N 0 0 553.485 7.630 1 30 KKEFRN CCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049762292 562676430 /nfs/dbraw/zinc/67/64/30/562676430.db2.gz IBHLXNGSNVBLIQ-UHFFFAOYSA-N 0 0 508.655 7.789 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(/C=C/C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049762423 562676518 /nfs/dbraw/zinc/67/65/18/562676518.db2.gz MHEJWDKESYMKOP-JSKHETGFSA-N 0 0 552.840 8.695 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H](O)CC(=O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049762415 562676525 /nfs/dbraw/zinc/67/65/25/562676525.db2.gz OKBJFORKZMPELV-MPQXBMEOSA-N 0 0 612.892 7.849 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(SC(F)(F)F)c1)C(F)(F)F ZINC000049762613 562676619 /nfs/dbraw/zinc/67/66/19/562676619.db2.gz JZTMYKFJTDPAKC-SFTDATJTSA-N 0 0 583.472 7.727 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000049762813 562676700 /nfs/dbraw/zinc/67/67/00/562676700.db2.gz ARLTWJGSDDRZEW-SFTDATJTSA-N 0 0 551.405 7.134 1 30 KKEFRN OCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049766894 562677246 /nfs/dbraw/zinc/67/72/46/562677246.db2.gz LDGPJXAWFAIXMH-OAQYLSRUSA-N 0 0 531.424 6.421 1 30 KKEFRN Cc1c(C)c2c(c(C)c1OCCCC#N)CC[C@](C)(COc1ccc(C=C3SC(=O)NC3=O)cc1Br)O2 ZINC000049767024 562677329 /nfs/dbraw/zinc/67/73/29/562677329.db2.gz NNHISQOAXRMKEQ-JOKIHGTQSA-N 0 0 585.520 6.544 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C/C(=N/O)C[C@]43C)[C@@H]2C1 ZINC000049767926 562677736 /nfs/dbraw/zinc/67/77/36/562677736.db2.gz UMKNGDWNDBAAGT-LTNBORJFSA-N 0 0 559.835 9.362 1 30 in-vivo KKEFRN CC(C)(C)CC[C@@H](CCC(F)(F)F)[N@@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049767923 562677784 /nfs/dbraw/zinc/67/77/84/562677784.db2.gz MNZOWHRBLOXBBE-NLWGTHIKSA-N 0 0 517.501 7.716 1 30 KKEFRN CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C=O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000049769698 562677868 /nfs/dbraw/zinc/67/78/68/562677868.db2.gz TVCRERGFRIZKBQ-INHUJSMFSA-N 0 0 722.963 8.389 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)C1 ZINC000049775457 562679057 /nfs/dbraw/zinc/67/90/57/562679057.db2.gz KFUBUHJCBKCTEW-QFIPXVFZSA-N 0 0 555.409 6.326 1 30 KKEFRN O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000049776267 562679316 /nfs/dbraw/zinc/67/93/16/562679316.db2.gz QGXXRXNJLHZKQO-SSEXGKCCSA-N 0 0 535.644 5.077 1 30 KKEFRN C=C(C)[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2O[C@H]1C=C(C)C)C3=O ZINC000049777510 562680176 /nfs/dbraw/zinc/68/01/76/562680176.db2.gz AFHKVDYTQYGRHC-BLLUYHQZSA-N 0 0 600.796 8.365 1 30 KKEFRN O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CCC[C@@H](CN(C3CC3)S(=O)(=O)C(F)(F)F)[C@@H]1COc1c(F)ccc(F)c12 ZINC000049778072 562680856 /nfs/dbraw/zinc/68/08/56/562680856.db2.gz BVKMRLKSBITLNG-IGMHASDESA-N 0 0 633.579 5.776 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 ZINC000049780268 562681502 /nfs/dbraw/zinc/68/15/02/562681502.db2.gz KKZXIEYKPIMYPS-GOSISDBHSA-N 0 0 688.622 5.447 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000049780479 562681766 /nfs/dbraw/zinc/68/17/66/562681766.db2.gz WPMFGQMFMQCEOY-NGOLUSECSA-N 0 0 720.856 8.044 1 30 KKEFRN COc1cc(Cc2cnc(/N=C3/c4cc(F)ccc4N(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3=O)nc2N)cc(OC)c1OC ZINC000049780863 562682333 /nfs/dbraw/zinc/68/23/33/562682333.db2.gz FVANIRSOMCAPGU-VPSBLXEASA-N 0 0 679.675 5.080 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781029 562682555 /nfs/dbraw/zinc/68/25/55/562682555.db2.gz NHUPTTPACBOYNX-AVPCOQPQSA-N 0 0 581.503 7.931 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1c2c3c(cc1C(C)C)CC[C@@H]1[C@@]3(CCCC1(C)C)C(=O)O2 ZINC000049783792 562683216 /nfs/dbraw/zinc/68/32/16/562683216.db2.gz BXAXNGNGEYVGOO-RHBXAEEVSA-N 0 0 552.840 10.126 1 30 KKEFRN C=C(Br)C(=O)Nc1cccc(/C=C2\CCCC/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1 ZINC000049784069 562683451 /nfs/dbraw/zinc/68/34/51/562683451.db2.gz IHBHIFPYBJXVJE-JFMUQQRKSA-N 0 0 584.308 6.991 1 30 KKEFRN C=C1[C@H](C/C=C(\C)[C@@H]2Cc3c(O)ccc(O)c3-c3oc4ccccc4c(=O)c32)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049785606 562684035 /nfs/dbraw/zinc/68/40/35/562684035.db2.gz AHTDOSQUZMXRQZ-IJBJEVFYSA-N 0 0 540.700 7.617 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CC(=O)OC(C)(C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000049785987 562684199 /nfs/dbraw/zinc/68/41/99/562684199.db2.gz ACTQTDIAWFICDI-YKSBVNFPSA-N 0 0 710.598 7.422 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1ccc(N2CC[NH+](Cc3ccc(Cc4nc(=O)o[n-]4)cc3)CC2)cc1 ZINC000049792473 562684386 /nfs/dbraw/zinc/68/43/86/562684386.db2.gz MNTJYDDCSYGSSY-UHFFFAOYSA-N 0 0 618.907 9.329 1 30 KKEFRN CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 ZINC000049793553 562684950 /nfs/dbraw/zinc/68/49/50/562684950.db2.gz LNYMTXHURXCJML-HSZRJFAPSA-N 0 0 543.627 5.384 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[nH]c(=O)c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793695 562685099 /nfs/dbraw/zinc/68/50/99/562685099.db2.gz HTSQNJFEFBCXIY-OPHQDTEVSA-N 0 0 580.500 6.480 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049793728 562685116 /nfs/dbraw/zinc/68/51/16/562685116.db2.gz RCLRISWVJRNZAL-KVOWTBODSA-N 0 0 603.888 9.824 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CC(=O)OC)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 ZINC000049793898 562685290 /nfs/dbraw/zinc/68/52/90/562685290.db2.gz MXPYVKALUXWVPU-KBUIEBNHSA-N 0 0 566.823 7.113 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793965 562685314 /nfs/dbraw/zinc/68/53/14/562685314.db2.gz NJWUPRCNXYNBNF-AQRZNQQZSA-N 0 0 593.539 7.284 1 30 KKEFRN CCc1ccccc1/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)C(=O)N1c1ccccc1CC ZINC000049802219 562685566 /nfs/dbraw/zinc/68/55/66/562685566.db2.gz BUKLTWYCTBKDMJ-JCBSDACKSA-N 0 0 536.653 7.667 1 30 KKEFRN C=C(Br)C(=O)Nc1cccc(/C=C2\CCC/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1 ZINC000049802794 562685919 /nfs/dbraw/zinc/68/59/19/562685919.db2.gz IICQWNPUIOROKT-ZIOPAAQOSA-N 0 0 570.281 6.601 1 30 KKEFRN N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCN(C(=O)Cc2ccccc2)CC1 ZINC000049803361 562686135 /nfs/dbraw/zinc/68/61/35/562686135.db2.gz CRUPDBMKEMXYCJ-UHFFFAOYSA-N 0 0 545.672 5.075 1 30 KKEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/N=C/c4ccc(C(C)(C)C)cc4)c2c(C)c1C3 ZINC000049807525 562686400 /nfs/dbraw/zinc/68/64/00/562686400.db2.gz BSYOHXPXGAVOFM-TZWFLGGDSA-N 0 0 535.644 5.826 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@H]2CC[C@H]4[C@](C)(CC/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049807538 562686418 /nfs/dbraw/zinc/68/64/18/562686418.db2.gz DRIFOMQTURXPKD-CZBXBTGESA-N 0 0 693.969 8.636 1 30 KKEFRN C[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OS(C)(=O)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000049817470 562686845 /nfs/dbraw/zinc/68/68/45/562686845.db2.gz 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C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@H]3CCCCO3)cc2OC)ccc1O ZINC000071411220 562720202 /nfs/dbraw/zinc/72/02/02/562720202.db2.gz ZCPZTASRMQSNMO-IFXGPSPNSA-N 0 0 501.417 6.644 1 30 KKEFRN COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2ccccc32)cc1O ZINC000072106616 562721101 /nfs/dbraw/zinc/72/11/01/562721101.db2.gz UNUKGNIOSNSLNB-VKXNWWILSA-N 0 0 574.611 5.152 1 30 KKEFRN COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1=O ZINC000072107255 562721205 /nfs/dbraw/zinc/72/12/05/562721205.db2.gz BZUZYNFRONCFPJ-VWLOTQADSA-N 0 0 605.497 9.236 1 30 KKEFRN Cc1ccccc1CN1C/C(=C\c2ccc(O)c(Br)c2)C(=O)/C(=C/c2ccc(O)c(Br)c2)C1 ZINC000072107291 562721248 /nfs/dbraw/zinc/72/12/48/562721248.db2.gz ACMXKKCTUDISBF-OIEABDAFSA-N 0 0 569.293 6.483 1 30 KKEFRN CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072107507 562721296 /nfs/dbraw/zinc/72/12/96/562721296.db2.gz CGIAVWQACWXTJM-WWXJYELYSA-N 0 0 717.690 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ZINC000084740723 562752094 /nfs/dbraw/zinc/75/20/94/562752094.db2.gz RYIRVKKXDQRNGT-UHFFFAOYSA-N 0 0 733.874 6.498 1 30 KKEFRN COc1ccc(/C=C/C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 ZINC000084756955 562752337 /nfs/dbraw/zinc/75/23/37/562752337.db2.gz RBXSFGZXHWNHGH-AOEKMSOUSA-N 0 0 530.573 5.384 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000084759344 562752914 /nfs/dbraw/zinc/75/29/14/562752914.db2.gz VOMUDGMDAILALU-FJSWLJHHSA-N 0 0 573.218 6.764 1 30 KKEFRN COc1cccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2cccc(OC)c2OC)c1OC ZINC000084759570 562753036 /nfs/dbraw/zinc/75/30/36/562753036.db2.gz FFPLCIXTVWFMRT-HBKJEHTGSA-N 0 0 502.538 5.809 1 30 KKEFRN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)cc1 ZINC000095535730 562753776 /nfs/dbraw/zinc/75/37/76/562753776.db2.gz DEHZYGZYHJBCHG-BJKOEGOMSA-N 0 0 809.021 5.680 1 30 KKEFRN 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555.476 6.177 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O)c1ccccc1 ZINC000095575247 562770252 /nfs/dbraw/zinc/77/02/52/562770252.db2.gz VNRNRYHDZHHYIZ-MNNSJKJDSA-N 0 0 569.503 6.107 1 30 KKEFRN CCCOC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O ZINC000095575636 562770358 /nfs/dbraw/zinc/77/03/58/562770358.db2.gz URXXNFHQRLYEMK-HSZRJFAPSA-N 0 0 508.416 5.183 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccccc2Br)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095577084 562770837 /nfs/dbraw/zinc/77/08/37/562770837.db2.gz ZHHPEOXVARRUTR-HHHXNRCGSA-N 0 0 620.345 6.631 1 30 KKEFRN O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 ZINC000095578146 562771152 /nfs/dbraw/zinc/77/11/52/562771152.db2.gz BKTLFSATBVNVNP-UHFFFAOYSA-N 0 0 512.425 5.580 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O ZINC000095579308 562771503 /nfs/dbraw/zinc/77/15/03/562771503.db2.gz NRGBWBGUOGGUIL-HSZRJFAPSA-N 0 0 508.416 5.181 1 30 KKEFRN 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/nfs/dbraw/zinc/80/20/95/562802095.db2.gz VWOQQYKJKNGLOO-KACOCGAHSA-N 0 0 639.543 5.615 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)[C@H](OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924240 562802297 /nfs/dbraw/zinc/80/22/97/562802297.db2.gz ONNAPSPMKHVZHP-RSIMGATQSA-N 0 0 726.908 6.669 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)c5ccc(C)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O ZINC000096928030 562802712 /nfs/dbraw/zinc/80/27/12/562802712.db2.gz JJUCKFNJOUIXAU-OFRDQULVSA-N 0 0 640.927 8.014 1 30 KKEFRN COC(=O)c1cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)S2)ccc1Cl ZINC000096928281 562802869 /nfs/dbraw/zinc/80/28/69/562802869.db2.gz ZLDJTAXANPVSLR-NHDPSOOVSA-N 0 0 511.943 5.803 1 30 KKEFRN Cc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(C)cc4)C(=O)/C(=C/c4ccc(C)cc4)C3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000096929280 562803016 /nfs/dbraw/zinc/80/30/16/562803016.db2.gz DIRFSLMUVSJJGO-IRRZCCPESA-N 0 0 660.814 7.377 1 30 KKEFRN Clc1ccc(-c2nc3sc(-c4ccc5c(c4)OCO5)nn3c2/C=N/c2ccc(Br)cc2)cc1 ZINC000096929949 562803165 /nfs/dbraw/zinc/80/31/65/562803165.db2.gz HZZKUIDTGWPMKG-KKMKTNMSSA-N 0 0 537.826 7.020 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]12 ZINC000096931584 562803302 /nfs/dbraw/zinc/80/33/02/562803302.db2.gz USHCHFOAQGBHGS-LSSLXJTESA-N 0 0 622.895 6.955 1 30 KKEFRN CCCCCCCC(c1c[nH]c2ccc(Br)cc21)c1c[nH]c2ccc(Br)cc21 ZINC000096932505 562803406 /nfs/dbraw/zinc/80/34/06/562803406.db2.gz GVERUYZUNSDJHT-UHFFFAOYSA-N 0 0 502.294 8.667 1 30 KKEFRN CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000096932647 562803448 /nfs/dbraw/zinc/80/34/48/562803448.db2.gz JDKQGCAALORBNL-QZIALTPGSA-N 0 0 501.627 6.168 1 30 KKEFRN N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3ccc(Cl)cc3)c3c(=O)[nH]cnc23)c(C#N)c1Cl ZINC000096937283 562804176 /nfs/dbraw/zinc/80/41/76/562804176.db2.gz BMEGAVQFFNKIOR-UHFFFAOYSA-N 0 0 516.175 6.767 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccc(Cl)c(Cl)c3)sc2C(C)(C)C1 ZINC000098085340 562805853 /nfs/dbraw/zinc/80/58/53/562805853.db2.gz HVZPJCHUHKLSAG-DZBPJHJRSA-N 0 0 780.992 11.695 1 30 KKEFRN N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1ccc(F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000098208019 562805950 /nfs/dbraw/zinc/80/59/50/562805950.db2.gz IIKOGUBERFKZGT-UHFFFAOYSA-N 0 0 555.513 7.111 1 30 in-vitro KKEFRN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100769862 562807831 /nfs/dbraw/zinc/80/78/31/562807831.db2.gz JUOQYFXFIPHIFL-GMCHKSTQSA-N 0 0 558.700 6.783 1 30 KKEFRN C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000101001508 562808610 /nfs/dbraw/zinc/80/86/10/562808610.db2.gz NZGHXKMUEBZPLG-OZYMNHKFSA-N 0 0 533.753 5.706 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000101253542 562810069 /nfs/dbraw/zinc/81/00/69/562810069.db2.gz PDGUSTIRXLZMLI-CZORJNJOSA-N 0 0 636.749 6.094 3 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279051 562810149 /nfs/dbraw/zinc/81/01/49/562810149.db2.gz ZBHMRNYMELLCAK-DHIFEGFHSA-N 0 0 551.680 7.051 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000101413296 562810620 /nfs/dbraw/zinc/81/06/20/562810620.db2.gz COPWJQCMDFSJPF-GRGXKFILSA-N 0 0 545.605 8.212 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/C=C(C)C)[C@@]3(C)CC[C@H]21 ZINC000101428435 562810670 /nfs/dbraw/zinc/81/06/70/562810670.db2.gz GRNXZFQSLPDVMF-ZDJTVSPDSA-N 0 0 522.726 7.244 1 30 KKEFRN C=C(C)[C@@H](C=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O ZINC000101527358 562811268 /nfs/dbraw/zinc/81/12/68/562811268.db2.gz PERYNTNSURMRNO-AAXMREPPSA-N 0 0 588.785 8.525 1 30 KKEFRN CCc1cc(CC[C@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CC#N ZINC000101686478 562811719 /nfs/dbraw/zinc/81/17/19/562811719.db2.gz HMVIHGQPQGJBSD-SSEXGKCCSA-N 0 0 513.642 5.233 1 30 KKEFRN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc4c(c3)N3CCN=C3S4)S2(=O)=O)cc1 ZINC000101933211 562812363 /nfs/dbraw/zinc/81/23/63/562812363.db2.gz QDTIUJOXKBPJSQ-RWPZCVJISA-N 0 0 502.621 5.256 1 30 KKEFRN C=C1[C@@H](OC(=O)c2cccnc2)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000102156026 562812767 /nfs/dbraw/zinc/81/27/67/562812767.db2.gz FCRQXQFHMCDSAQ-IRMATSQZSA-N 0 0 509.643 5.599 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(-n3cnc4ccccc43)c(OC)c2)ccc1-n1cnc2ccccc21 ZINC000102821500 562813390 /nfs/dbraw/zinc/81/33/90/562813390.db2.gz KGZCITSCSCDVLP-CDJDTEHISA-N 0 0 568.633 7.119 1 30 KKEFRN CC1(C)CC(=O)C(=CNc2ccc(C(=O)c3ccccc3)cc2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000102936168 562813579 /nfs/dbraw/zinc/81/35/79/562813579.db2.gz XNYGLFHHASQTRH-VTNSRFBWSA-N 0 0 512.606 6.075 1 30 KKEFRN COc1cc(Br)c(/C=N\c2cccc3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc32)cc1OC ZINC000102938346 562813581 /nfs/dbraw/zinc/81/35/81/562813581.db2.gz BMDLKQVHHYQDSC-DICXZTSXSA-N 0 0 571.405 6.046 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@]1(C#N)[C@H](c1ccccc1)NC1=C2CCC1 ZINC000102953622 562813713 /nfs/dbraw/zinc/81/37/13/562813713.db2.gz XDIUBHDVWYUOJM-WFZWGZKUSA-N 0 0 510.601 5.030 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@@]1(C#N)[C@@H](c1ccccc1)NC1=C2CCC1 ZINC000102953614 562813721 /nfs/dbraw/zinc/81/37/21/562813721.db2.gz XDIUBHDVWYUOJM-WNIGYGQLSA-N 0 0 510.601 5.030 1 30 KKEFRN O=C(C#CC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000102968162 562813789 /nfs/dbraw/zinc/81/37/89/562813789.db2.gz VJZFZNDIRXBLEA-WLTUPMONSA-N 0 0 628.728 6.147 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3cccc(Cl)c3)=C(C(=O)/C=C/c3cccc(Cl)c3)[C@H](c3ccccc3)N12 ZINC000102988525 562813911 /nfs/dbraw/zinc/81/39/11/562813911.db2.gz BVIKQQPVUKBHAS-KCSRNTDGSA-N 0 0 529.492 8.564 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=C(C(=O)/C=C/c3ccc(Cl)cc3)[C@H](c3ccccc3)N12 ZINC000103007945 562814036 /nfs/dbraw/zinc/81/40/36/562814036.db2.gz NYSRZFJMBYFHEJ-QRABTQJUSA-N 0 0 529.492 8.564 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@@]1(C#N)[C@H](c1ccccc1)NC1=C2CCCC1 ZINC000103014214 562814051 /nfs/dbraw/zinc/81/40/51/562814051.db2.gz OIAIDSVKRFHBPE-QXQSKMGUSA-N 0 0 524.628 5.420 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(C)ccc2nc1Cl ZINC000103168530 562814667 /nfs/dbraw/zinc/81/46/67/562814667.db2.gz LRELFJDLGRNBCA-VWLOTQADSA-N 0 0 561.082 6.008 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(CN=Nc3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(Cl)cc3)n2)cc1 ZINC000103170631 562814808 /nfs/dbraw/zinc/81/48/08/562814808.db2.gz ZJMBGYTUSMAEJZ-VFLNYLIXSA-N 0 0 569.499 6.063 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccc7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@H]85)[C@@H]4CC[C@@]3(O)C2=C[C@H]1O ZINC000103188448 562815552 /nfs/dbraw/zinc/81/55/52/562815552.db2.gz XOASTWITKYDKAJ-NDYNHIGJSA-N 0 0 567.770 6.693 1 30 KKEFRN CCCCCCCCOc1cc(-c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)cc(-c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c1 ZINC000103189085 562815601 /nfs/dbraw/zinc/81/56/01/562815601.db2.gz VGIMYCMAYPOKBL-UHFFFAOYSA-N 0 0 636.753 9.181 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103189778 562815648 /nfs/dbraw/zinc/81/56/48/562815648.db2.gz NUQNMVFAXKQVPF-DEOSSOPVSA-N 0 0 581.500 6.353 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2ccccc2nc1Cl ZINC000103191606 562815699 /nfs/dbraw/zinc/81/56/99/562815699.db2.gz UCGFIPQIADEYRJ-HSZRJFAPSA-N 0 0 517.029 5.691 1 30 KKEFRN Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(C(=S)Nc2ccc(F)cc2)c(=O)c1C#N ZINC000103200647 562816087 /nfs/dbraw/zinc/81/60/87/562816087.db2.gz OFOVCNNTVHTUOB-UHFFFAOYSA-N 0 0 507.388 5.539 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccccc2Br)cc1 ZINC000103203171 562816240 /nfs/dbraw/zinc/81/62/40/562816240.db2.gz RWDHYTVIQMHZGB-POKWAZPYSA-N 0 0 507.380 6.085 1 30 KKEFRN Cc1nn(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c1/C=N/OCc1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000103205007 562816369 /nfs/dbraw/zinc/81/63/69/562816369.db2.gz OXMSUAUHPMRFMP-ATZGPIRCSA-N 0 0 576.553 8.300 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1-c1ccc(Cl)cc1 ZINC000103205033 562816374 /nfs/dbraw/zinc/81/63/74/562816374.db2.gz FJYUIALNLQFMBZ-UHFFFAOYSA-N 0 0 573.665 6.092 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2ccccc2[N+](=O)[O-])c1-c1ccc(Cl)cc1 ZINC000103205024 562816379 /nfs/dbraw/zinc/81/63/79/562816379.db2.gz AOEJEKHKFQWMNY-UHFFFAOYSA-N 0 0 528.668 6.184 1 30 KKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 ZINC000103212035 562816775 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ZINC000473089070 562897380 /nfs/dbraw/zinc/89/73/80/562897380.db2.gz QSMSLLCPSDKBFA-BPDMJFAJSA-N 0 0 744.925 9.774 1 30 KKEFRN N#Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cc4c(cc3Br)OCO4)n2)cc1 ZINC000473090777 562897608 /nfs/dbraw/zinc/89/76/08/562897608.db2.gz PDFMIXMEUJQNIH-FQEVSTJZSA-N 0 0 535.448 6.590 1 30 KKEFRN CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)COCc2ccccc2)cc1F ZINC000473105948 562898238 /nfs/dbraw/zinc/89/82/38/562898238.db2.gz UWGVZYZWEOJRNO-MHZLTWQESA-N 0 0 570.568 5.189 1 30 KKEFRN CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c(O)c([C@@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473129613 562899985 /nfs/dbraw/zinc/89/99/85/562899985.db2.gz HUILNBNQDDEZBF-GOTSBHOMSA-N 0 0 640.858 9.228 1 30 KKEFRN COc1ccc2[nH]cc(/C=N/Nc3nc(-c4cc5cc(Br)cc(Br)c5oc4=O)cs3)c2c1 ZINC000473166251 562903004 /nfs/dbraw/zinc/90/30/04/562903004.db2.gz FSCNKQLHPOLWBE-JQAMDZJQSA-N 0 0 574.254 6.377 1 30 KKEFRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/COC(=O)NCCCCCCCNC(=O)OC/C3=C/CC[C@@]4(C)O[C@H]4[C@H]4OC(=O)C(=C)[C@@H]4CC3)CC[C@@H]12 ZINC000473169311 562903114 /nfs/dbraw/zinc/90/31/14/562903114.db2.gz NFXUOMWWHVXWTG-ZZEPPOBOSA-N 0 0 710.865 5.901 1 30 KKEFRN N#Cc1cnc2ccc(-c3cccc(N4CCOCC4)c3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000474607069 562905441 /nfs/dbraw/zinc/90/54/41/562905441.db2.gz ISRHAXIELVAHPJ-UHFFFAOYSA-N 0 0 565.048 7.147 1 30 KKEFRN CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N ZINC000584904820 562905823 /nfs/dbraw/zinc/90/58/23/562905823.db2.gz QLQWEADMFLXRFH-UHFFFAOYSA-N 0 0 590.743 6.812 1 30 in-vitro KKEFRN O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653670297 562906143 /nfs/dbraw/zinc/90/61/43/562906143.db2.gz YDUOICGJIJCZRP-UHFFFAOYSA-N 0 0 520.351 7.248 1 30 KKEFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4cccc(-c5ccc(C#N)cc5)c4)o3)nc2s1 ZINC000653671934 562906193 /nfs/dbraw/zinc/90/61/93/562906193.db2.gz LZKMIVXPFPBCFC-UHFFFAOYSA-N 0 0 508.559 6.339 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(OCCC)c(Cl)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653692674 562906827 /nfs/dbraw/zinc/90/68/27/562906827.db2.gz AEOWLMYOEVNVGA-CTEHUKDRSA-N 0 0 706.412 9.771 1 30 KKEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(-c2ccccc2/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 ZINC000653722484 562908816 /nfs/dbraw/zinc/90/88/16/562908816.db2.gz SDOUZOCVPOBWKK-UMOSFCNPSA-N 0 0 506.466 5.408 1 30 KKEFRN COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1 ZINC000653731198 562909501 /nfs/dbraw/zinc/90/95/01/562909501.db2.gz FPUGEIQYGAFGEU-LUOAPIJWSA-N 0 0 514.558 6.363 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4ccc(F)cc4)nn3)CC[C@]12C ZINC000653737382 562909731 /nfs/dbraw/zinc/90/97/31/562909731.db2.gz KESCZRCRUWZBFC-DYVOVLIQSA-N 0 0 632.909 10.082 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4cccc(Br)c4)nn3)CC[C@]12C ZINC000653738045 562909880 /nfs/dbraw/zinc/90/98/80/562909880.db2.gz GRKXEKNTBWGRQP-FVRRMHKTSA-N 0 0 693.815 10.705 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)/C(=C/c3ccc(OCc4cn(-c5ccncc5)nn4)cc3)C[C@]12C ZINC000653738027 562909894 /nfs/dbraw/zinc/90/98/94/562909894.db2.gz ATJCKDUJJDUSGC-SPPFVESOSA-N 0 0 705.000 10.607 1 30 KKEFRN COc1cccc(-n2cc(CO/N=C3\CC[C@]4(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]4C3(C)C)nn2)c1 ZINC000653740666 562910179 /nfs/dbraw/zinc/91/01/79/562910179.db2.gz MDWDMARXWMQONE-RIEHVSRVSA-N 0 0 644.945 9.951 1 30 KKEFRN COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC ZINC000653747411 562910450 /nfs/dbraw/zinc/91/04/50/562910450.db2.gz KJPUOSJHTPMKNW-BGPOSVGRSA-N 0 0 614.283 5.330 1 30 KKEFRN N#Cc1ccc2[nH]cc(C(c3c[nH]c4ccc(C#N)cc43)c3ccc(C(c4c[nH]c5ccc(C#N)cc54)c4c[nH]c5ccc(C#N)cc54)nc3)c2c1 ZINC000653749419 562910693 /nfs/dbraw/zinc/91/06/93/562910693.db2.gz SHAWHNVMTSUULC-UHFFFAOYSA-N 0 0 667.736 8.854 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)N(C)O)CC[C@]23C)C1(C)C ZINC000653777790 562911967 /nfs/dbraw/zinc/91/19/67/562911967.db2.gz DVPYLGDJYYVKAJ-CWCCKSQSSA-N 0 0 527.790 7.423 1 30 KKEFRN CCCCCCCC[C@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1c[nH]c2ccccc21 ZINC000653782734 562912225 /nfs/dbraw/zinc/91/22/25/562912225.db2.gz KDLZUVMYKDHJCA-NJHZRGNWSA-N 0 0 574.828 7.644 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)NCCCC)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 ZINC000653784916 562912349 /nfs/dbraw/zinc/91/23/49/562912349.db2.gz YPKQFZFOULDMPD-COUXBJNASA-N 0 0 583.898 9.102 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC ZINC000653787441 562912473 /nfs/dbraw/zinc/91/24/73/562912473.db2.gz NZZBGZNTTCYOTR-UHFFFAOYSA-N 0 0 544.752 8.537 1 30 KKEFRN CC1(C)C(=O)N(c2ccc(C#N)cc2C(F)(F)F)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653816416 562913974 /nfs/dbraw/zinc/91/39/74/562913974.db2.gz MVSFZLKCDWZKMT-UHFFFAOYSA-N 0 0 525.396 6.531 1 30 KKEFRN O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)c1ccc(F)c(Cl)c1 ZINC000653795855 562913147 /nfs/dbraw/zinc/91/31/47/562913147.db2.gz YFFBBXWLGMMDGA-UHFFFAOYSA-N 0 0 621.900 7.731 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccncc2)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000653802024 562913447 /nfs/dbraw/zinc/91/34/47/562913447.db2.gz IJMDNSJWDGTPDP-NDHQVOPGSA-N 0 0 557.819 8.475 1 30 KKEFRN C=CCc1ccc(O)c(-c2ccc(O[C@@H]3CCc4cc(CC=C)cc(-c5cc(CC=C)ccc5O)c4O3)cc2O)c1 ZINC000653803284 562913504 /nfs/dbraw/zinc/91/35/04/562913504.db2.gz LDFIMVQDFSDPMJ-DHUJRADRSA-N 0 0 546.663 8.053 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc(Cl)cc2)ccc1O ZINC000653808764 562913780 /nfs/dbraw/zinc/91/37/80/562913780.db2.gz SUDXGQBHNXJQQO-ZAMWOHFISA-N 0 0 622.142 8.569 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@H]2c2ccc(Cl)cc2)ccc1O ZINC000653808763 562913787 /nfs/dbraw/zinc/91/37/87/562913787.db2.gz SUDXGQBHNXJQQO-XAGDHOCCSA-N 0 0 622.142 8.569 1 30 KKEFRN CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(OC(=O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653838492 562914776 /nfs/dbraw/zinc/91/47/76/562914776.db2.gz CHKHQKWCDFPWGM-SSVAQFLFSA-N 0 0 686.930 10.717 1 30 KKEFRN COc1cccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)c1 ZINC000653846227 562915204 /nfs/dbraw/zinc/91/52/04/562915204.db2.gz LSKKYOVHEDMGBD-SRLUVNLFSA-N 0 0 512.602 6.511 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653849860 562915400 /nfs/dbraw/zinc/91/54/00/562915400.db2.gz BMTGNVMVCRLULJ-MLHBKYQTSA-N 0 0 613.670 6.890 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1 ZINC000653852890 562915624 /nfs/dbraw/zinc/91/56/24/562915624.db2.gz CFFYWPYBPGWOAC-INOXDZRUSA-N 0 0 579.609 5.355 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1 ZINC000653853337 562915647 /nfs/dbraw/zinc/91/56/47/562915647.db2.gz RBOSXOUBHNIQND-NLEMEUKFSA-N 0 0 599.643 6.500 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cc(F)ccc21)C(F)(F)F ZINC000653859641 562915902 /nfs/dbraw/zinc/91/59/02/562915902.db2.gz CJTGSEVWNBXHJF-DHIUTWEWSA-N 0 0 583.422 6.895 1 30 KKEFRN Cc1cccc2c1N(C[C@@H](O)C(F)(F)F)C[C@@]2(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000653861876 562916023 /nfs/dbraw/zinc/91/60/23/562916023.db2.gz WIIYXPUCKJFFRN-VWNXMTODSA-N 0 0 579.459 7.064 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653878498 562916647 /nfs/dbraw/zinc/91/66/47/562916647.db2.gz PGGQTMAWDKDQPT-YADHBBJMSA-N 0 0 550.421 6.271 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc(C)cc1 ZINC000653899322 562917459 /nfs/dbraw/zinc/91/74/59/562917459.db2.gz WKSBXAFZBSWMLU-ALQBTCKLSA-N 0 0 570.093 5.856 1 30 KKEFRN COc1ccc(-c2cc(-c3ccc(-n4c(-c5ccco5)nc5ccccc5c4=O)cc3)nc(N)c2C#N)cc1 ZINC000653905709 562917579 /nfs/dbraw/zinc/91/75/79/562917579.db2.gz BIHCKPCVMLEMMV-UHFFFAOYSA-N 0 0 511.541 5.837 1 30 KKEFRN C[C@H](CCCc1ccccc1)CCC[C@]12[C@@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542060 565140094 /nfs/dbraw/zinc/14/00/94/565140094.db2.gz ACENGDLIXACIME-MUZYIDDUSA-N 0 0 672.947 8.273 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@@]4(CCC5(CCCC5)C4)[C@@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C)[C@@]2(O)OC ZINC000085546134 565141010 /nfs/dbraw/zinc/14/10/10/565141010.db2.gz DVNJHZOEWFYGME-LGKLXKTDSA-N 0 0 658.879 7.577 1 30 biogenic,in-vitro KKEFRN CCCCCNc1cc(-c2cc(CC[C@H]3O[C@@]34CCCC[C@H]3c5c(cc6oc(C)cc(O)c-6c5=O)OC(C)(C)[C@@H]3OC4=O)cc(N)n2)ccn1 ZINC000085593982 565150687 /nfs/dbraw/zinc/15/06/87/565150687.db2.gz OFBHTUNPMQXHJQ-YQIFZTDCSA-N 0 0 682.818 6.959 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)C2CCC(CC2)[C@@H]31 ZINC000085593972 565151028 /nfs/dbraw/zinc/15/10/28/565151028.db2.gz LVPJBFHTMFBIFH-SRWRLQPQSA-N 0 0 638.721 5.185 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4c3C(=C[C@]2(CO)Cc2ccc[nH]2)CCN4)c1 ZINC000085631423 565164651 /nfs/dbraw/zinc/16/46/51/565164651.db2.gz AWYTWWWMFPNAIB-GMRNXGBVSA-N 0 0 614.763 5.268 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCC3)[C@H](O)CO)c2)[C@@H](O)CCCC1 ZINC000085631902 565165856 /nfs/dbraw/zinc/16/58/56/565165856.db2.gz NKPPLUYFEVBAKT-JAEMWZTLSA-N 0 0 672.887 5.534 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCC3)c2)[C@@H](O)CCCC1 ZINC000085631905 565165873 /nfs/dbraw/zinc/16/58/73/565165873.db2.gz XZKQDXLTMNDVTR-OUGWHUOZSA-N 0 0 642.861 6.173 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCCC3)c2)[C@@H](O)CCCC1 ZINC000085631938 565165907 /nfs/dbraw/zinc/16/59/07/565165907.db2.gz XJCBTIAGHAVHTF-NKCRKRBCSA-N 0 0 626.862 7.202 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](c3ccnc(N)c3)C3(c4ccc[nH]4)CCCC3)c2)[C@@H](O)CCCC1 ZINC000085631940 565165988 /nfs/dbraw/zinc/16/59/88/565165988.db2.gz DXDDNQCMAASTBM-SELCKXMFSA-N 0 0 612.835 6.812 1 30 biogenic,in-vitro KKEFRN C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C ZINC000085645904 565168831 /nfs/dbraw/zinc/16/88/31/565168831.db2.gz AFRGWGGHJYMSDU-LVFBPYTJSA-N 0 0 642.745 6.075 1 30 biogenic,in-vitro KKEFRN C=C(/C=C/C=C(/CO)[C@@H]1[C@@H](O)[C@]23C[C@H]1CCC[C@@]2(O)CCC(=C(C)C(=O)Cc1ccc(O)cc1)[C@H]3CCCO)CCC=C(C)C ZINC000103525642 565193309 /nfs/dbraw/zinc/19/33/09/565193309.db2.gz BHPCAZUISBKGMP-HMZDRTGLSA-N 0 0 618.855 6.679 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@H](C[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)[C@H](O)CCO)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000150349651 565202565 /nfs/dbraw/zinc/20/25/65/565202565.db2.gz DDEUAVGWXVGBKN-XCZUOUTHSA-N 0 0 682.882 5.308 1 30 biogenic,in-vitro KKEFRN CCOC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345627 571459971 /nfs/dbraw/zinc/45/99/71/571459971.db2.gz VADLDXMTZVOQGZ-FPISHFTHSA-N 0 0 774.392 6.473 2 30 KKEFRN CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164495 571756663 /nfs/dbraw/zinc/75/66/63/571756663.db2.gz HIVCWXCOIPSVAX-GPXCBCKXSA-O 0 0 504.776 7.785 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c(O)c1C=O ZINC000085602354 571786403 /nfs/dbraw/zinc/78/64/03/571786403.db2.gz OGYBKWUOLWCQDS-VFCFBJKWSA-N 0 0 570.811 9.152 1 30 endogenous,in-man KKEFRN C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000085831937 571788988 /nfs/dbraw/zinc/78/89/88/571788988.db2.gz BFPKTKVUPNVZLI-VOGNFTRNSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085856070 571790003 /nfs/dbraw/zinc/79/00/03/571790003.db2.gz PDBIWYOLPQXSTF-LXAKRSFRSA-N 0 0 568.886 11.434 1 30 endogenous,in-man KKEFRN COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(=O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C)C(=O)O4 ZINC000095619983 571798807 /nfs/dbraw/zinc/79/88/07/571798807.db2.gz MKDSBDQLSLPNOQ-ADTJVYGVSA-N 0 0 512.687 5.016 1 30 endogenous,in-man KKEFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625611 571800276 /nfs/dbraw/zinc/80/02/76/571800276.db2.gz OCHGOTSBZBAXRP-PCYJZPBMSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000100784851 571842253 /nfs/dbraw/zinc/84/22/53/571842253.db2.gz OCHGOTSBZBAXRP-GZHTZWOHSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN C=C(C)[C@H](O)CC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000085568030 574411157 /nfs/dbraw/zinc/41/11/57/574411157.db2.gz QNZZRCYICVHHEE-ZHLWKSENSA-N 0 0 552.887 11.743 1 30 endogenous,in-man KKEFRN C=CCCCCC[C@@H]1O[C@H]1CC#CC#C[C@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000085831939 574411356 /nfs/dbraw/zinc/41/13/56/574411356.db2.gz BFPKTKVUPNVZLI-ATTGQMEMSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CC(=C\C=C/C=C/C=C(/C)C#CC1=C(C)C[C@H](O)CC1(C)C)/C=C1\C=C(/C=C/[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(=O)O1 ZINC000085872802 574411430 /nfs/dbraw/zinc/41/14/30/574411430.db2.gz NKLWCOIOKXMOKC-VDIXSGSWSA-N 0 0 588.785 6.079 1 30 endogenous,in-man KKEFRN C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@@](C)(C=C)CC/C=C(/C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039210 574411689 /nfs/dbraw/zinc/41/16/89/574411689.db2.gz FBBLBOYXADGJGC-QYYUNZPYSA-N 0 0 626.922 12.009 1 30 endogenous,in-man KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000095619527 574411743 /nfs/dbraw/zinc/41/17/43/574411743.db2.gz LFLJTCVAAOWHTD-XRZGVHHMSA-N 0 0 526.758 6.928 1 30 endogenous,in-man KKEFRN C=C1C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100781883 574412400 /nfs/dbraw/zinc/41/24/00/574412400.db2.gz DARXCJZXRPHHRN-SUXHJEBNSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@H](O)CC1(C)C)C(O)=CC(=O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000104371419 574412573 /nfs/dbraw/zinc/41/25/73/574412573.db2.gz WSLGBPCJDUQFND-FHMDHYLQSA-N 0 0 598.868 9.139 1 30 endogenous,in-man KKEFRN COc1ccc(C(=O)OC[C@]2(C)CC[C@@]3(C)CC[C@@]4(C)C5=C(CC[C@@]4(C)[C@@H]3C2)[C@@]2(C)CC[C@@H](OC(=O)c3ccc(OC)cc3)C(C)(C)[C@@H]2CC5=O)cc1 ZINC000150354128 574412781 /nfs/dbraw/zinc/41/27/81/574412781.db2.gz XIPDKLJUGQQUJU-NJPXKZTMSA-N 0 0 724.979 10.211 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257416395 574412942 /nfs/dbraw/zinc/41/29/42/574412942.db2.gz FKZKAGYCKXYXKP-NFRBDEQCSA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN CCCCCC/C=C/CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000085568764 717136612 /nfs/dbraw/zinc/13/66/12/717136612.db2.gz HEEMBWYZIJABCR-QJASNXPTSA-O 0 0 508.701 6.241 1 30 KKEFRN CCCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189941 717145520 /nfs/dbraw/zinc/14/55/20/717145520.db2.gz GJTDRNFWIDPARY-GTPZACKGSA-O 0 0 550.738 6.548 1 30 KKEFRN CCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188886 717145542 /nfs/dbraw/zinc/14/55/42/717145542.db2.gz HHOGWFNRRRCYSF-RUZDIDTESA-O 0 0 510.673 5.866 1 30 in-vitro KKEFRN CCCCCCCCCCC/C=C\CCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102190083 717145544 /nfs/dbraw/zinc/14/55/44/717145544.db2.gz LXHJYOQXXHUOHA-UPTOSOBMSA-O 0 0 522.684 5.768 1 30 KKEFRN C=CO[C@H](COCCCCCCCCCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189509 717145555 /nfs/dbraw/zinc/14/55/55/717145555.db2.gz HRYNGJPIAIGCEO-MUUNZHRXSA-O 0 0 536.755 7.633 1 30 KKEFRN C=C(C)[C@@H]1CC[C@@]23CC=C[C@@H]4[C@@H]([C@@]5(O)[C@H](CCc6ccccc6)CCC56CCCC6)CC[C@@]42C=CC(C)=C3C1 ZINC000085550084 291890451 /nfs/dbraw/zinc/89/04/51/291890451.db2.gz FJTBDMMGYAENFW-YCKFHFPNSA-N 0 0 522.817 9.542 1 30 biogenic,in-vitro KKEFRN C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@@H](OC(=O)/C=C\c3ccccc3)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000085540287 291895106 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GTCNDIREZJNDOH-PKKWBCFDSA-N 0 0 525.862 9.694 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1)C[C@H](C)O ZINC000085629687 291932000 /nfs/dbraw/zinc/93/20/00/291932000.db2.gz LGQNNFJHDYHIHN-AITFEGRXSA-N 0 0 773.007 8.257 1 30 biogenic,in-vitro KKEFRN CCCC[C@@]1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC(=O)c5cc[nH]c5CC#Cc5cc6c(cc54)C=CN[C@H]6N)c3)c2)CC[C@H](O)C1 ZINC000150349211 291936453 /nfs/dbraw/zinc/93/64/53/291936453.db2.gz MOWHKTFUHLKIPM-DCEHDVAZSA-N 0 0 752.932 7.456 1 30 biogenic,in-vitro KKEFRN CCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]24COC(=O)C5(CCCC5)[C@@H]2OC(C)(C)[C@H]4C(=O)[C@@H](O)[C@]13C ZINC000085530417 291936160 /nfs/dbraw/zinc/93/61/60/291936160.db2.gz GFGUFIPSKNZWJD-YBZAVARRSA-N 0 0 610.744 5.011 1 30 biogenic,in-vitro KKEFRN COC1CC(=O)C(=O)C(=CCCCCCC/C=C\CCCCCCC=C2C(=O)C(=O)C(OC)C(OC)C2=O)C1=O ZINC000095909626 291959681 /nfs/dbraw/zinc/95/96/81/291959681.db2.gz 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O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F ZINC000013519983 561717066 /nfs/dbraw/zinc/71/70/66/561717066.db2.gz PBSGWFPEZKVLMD-JOCHJYFZSA-N 0 0 517.441 6.432 1 30 KKEFRN C=C[C@H](COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br ZINC000013659645 561723347 /nfs/dbraw/zinc/72/33/47/561723347.db2.gz XFYINJSHGUIBQD-JOCHJYFZSA-N 0 0 516.457 5.420 3 30 KKEFRN CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C ZINC000013782767 561729877 /nfs/dbraw/zinc/72/98/77/561729877.db2.gz YELJXTHRNWGABT-SVBPBHIXSA-N 0 0 519.686 5.332 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCC1 ZINC000013817846 561732228 /nfs/dbraw/zinc/73/22/28/561732228.db2.gz CDSRIJKQNZUERF-WJOKGBTCSA-N 0 0 515.606 6.026 3 30 KKEFRN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Br)Br)cc1O ZINC000013819870 561732507 /nfs/dbraw/zinc/73/25/07/561732507.db2.gz LCQRUXOJEOLVTI-YOSAUDMPSA-N 0 0 526.353 8.212 1 30 KKEFRN 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CC(C)c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)cc1 ZINC000026267425 561776562 /nfs/dbraw/zinc/77/65/62/561776562.db2.gz AKRWANCWQLCUDH-DEOSSOPVSA-N 0 0 545.495 7.769 1 30 KKEFRN N#Cc1ccc(Nc2nc(N)nc(Oc3c(Br)cc(Br)cc3Br)n2)cc1 ZINC000026376418 561782183 /nfs/dbraw/zinc/78/21/83/561782183.db2.gz ACFLKRQYMVDGHR-UHFFFAOYSA-N 0 0 541.001 5.149 1 30 KKEFRN CCCc1nc(CC)c(C(=O)OCC#CC(=O)N(c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026378265 561782875 /nfs/dbraw/zinc/78/28/75/561782875.db2.gz IFWBWVOFUGRDSE-UHFFFAOYSA-N 0 0 649.755 6.819 1 30 KKEFRN C=C(C)[C@H]1C(=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 561789333 /nfs/dbraw/zinc/78/93/33/561789333.db2.gz SNZZHLUSKUISQL-JZYCUJDASA-N 0 0 597.796 6.795 1 30 KKEFRN C=C(C)[C@H]1C(=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 561789337 /nfs/dbraw/zinc/78/93/37/561789337.db2.gz SNZZHLUSKUISQL-GAGOHFANSA-N 0 0 597.796 6.795 1 30 KKEFRN C=C(C)[C@H]1C(=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 561789344 /nfs/dbraw/zinc/78/93/44/561789344.db2.gz SNZZHLUSKUISQL-XBBFQETDSA-N 0 0 597.796 6.795 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000026578437 561803420 /nfs/dbraw/zinc/80/34/20/561803420.db2.gz MRGJPQCXQRRGHN-PUCKOETCSA-N 0 0 528.537 6.578 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026578513 561803425 /nfs/dbraw/zinc/80/34/25/561803425.db2.gz DQVGGZDGXRHKST-KLZLXOCPSA-N 0 0 505.614 6.522 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026578512 561803428 /nfs/dbraw/zinc/80/34/28/561803428.db2.gz DQVGGZDGXRHKST-KFTJTTPMSA-N 0 0 505.614 6.522 1 30 KKEFRN 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562013513 /nfs/dbraw/zinc/01/35/13/562013513.db2.gz JUJGSIUJCZSBJN-MDZDMXLPSA-N 0 0 554.592 5.231 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029241630 562010203 /nfs/dbraw/zinc/01/02/03/562010203.db2.gz WGCLWTGSTAXIAA-XYXAQRJYSA-N 0 0 522.570 6.566 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010494 /nfs/dbraw/zinc/01/04/94/562010494.db2.gz ZRNKYBMHTVUWIE-QDKVJKRUSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011916 /nfs/dbraw/zinc/01/19/16/562011916.db2.gz KYGLFSZBONATOO-ZRQOKTNFSA-N 0 0 692.941 7.821 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012333 /nfs/dbraw/zinc/01/23/33/562012333.db2.gz NPUBJTQGZQWMRB-XBNVYFBGSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012640 /nfs/dbraw/zinc/01/26/40/562012640.db2.gz SMIVUCWCHVDDNF-LPKKRCCRSA-N 0 0 728.974 8.469 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012871 /nfs/dbraw/zinc/01/28/71/562012871.db2.gz DZZFECWWEATTLL-ISZMWGTBSA-N 0 0 743.001 8.859 1 30 KKEFRN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393718 562017997 /nfs/dbraw/zinc/01/79/97/562017997.db2.gz GAXMDQOFIOCLAS-RKEFCQTDSA-N 0 0 554.656 7.672 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464884 562024070 /nfs/dbraw/zinc/02/40/70/562024070.db2.gz AXRKKWXXRAOBEV-SSEXGKCCSA-N 0 0 700.887 6.892 1 30 KKEFRN 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@@H](C(=C)C)C7=O)[C@@H](O)[C@H]1C6=CC(C)(C)OC1(C)C ZINC000029470495 562025455 /nfs/dbraw/zinc/02/54/55/562025455.db2.gz ZRGQUTKIGUGVHA-GVTJYWBVSA-N 0 0 621.862 8.338 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@]13O[C@H]1C[C@@H]1[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2 ZINC000029551454 562031230 /nfs/dbraw/zinc/03/12/30/562031230.db2.gz ZJTPDYWAYXCADI-NUFMUAFXSA-N 0 0 528.774 7.104 1 30 KKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7cn6C)n5)ccc4[C@@H]3CC[C@@]21C ZINC000031841982 562036460 /nfs/dbraw/zinc/03/64/60/562036460.db2.gz CCFUYNDERQOITP-UHKLGTQUSA-N 0 0 522.624 6.182 1 30 KKEFRN O/N=C1C(=C/c2ccc(Oc3ccccc3)cc2)/CCC[C@@H]/1[C@H](NO)c1ccc(Oc2ccccc2)cc1 ZINC000033937895 562037853 /nfs/dbraw/zinc/03/78/53/562037853.db2.gz PWRSGJIYSDCUGZ-CKVTYPHJSA-N 0 0 506.602 8.005 1 30 KKEFRN O/N=C1C(=C/c2ccc(Oc3ccccc3)cc2)/CCC[C@H]/1[C@@H](NO)c1ccc(Oc2ccccc2)cc1 ZINC000033937899 562037863 /nfs/dbraw/zinc/03/78/63/562037863.db2.gz PWRSGJIYSDCUGZ-SLOZPJENSA-N 0 0 506.602 8.005 1 30 KKEFRN C=C(C)[C@@H](O)CC[C@@H](C(=O)OC)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000034177306 562038344 /nfs/dbraw/zinc/03/83/44/562038344.db2.gz VQEYVSAEWJJGDI-DAODMKAJSA-N 0 0 500.720 5.638 1 30 KKEFRN NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000034718045 562040329 /nfs/dbraw/zinc/04/03/29/562040329.db2.gz CMMCECAKOTWPQY-UHFFFAOYSA-N 0 0 618.265 5.931 1 30 KKEFRN NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034718114 562040393 /nfs/dbraw/zinc/04/03/93/562040393.db2.gz JAOOOLNFCYSKHW-UHFFFAOYSA-N 0 0 683.358 5.190 1 30 KKEFRN C[C@@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(NC(=O)C(F)(F)F)c(C(F)(F)F)cc2[nH]1 ZINC000034801542 562041061 /nfs/dbraw/zinc/04/10/61/562041061.db2.gz AIIHMGGLKLMWMY-LJQANCHMSA-N 0 0 542.354 5.771 1 30 KKEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(Cl)c1 ZINC000034802721 562042122 /nfs/dbraw/zinc/04/21/22/562042122.db2.gz GHSGATCVOCMWBC-VIFPVBQESA-N 0 0 521.348 5.384 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F ZINC000034804743 562043286 /nfs/dbraw/zinc/04/32/86/562043286.db2.gz CUKDGTJRZFQGCK-HBXJJCJFSA-N 0 0 512.672 8.171 1 30 in-vivo KKEFRN CC(C)(O)Cc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(OCCC4CC4)cc3c2c1 ZINC000035261448 562044970 /nfs/dbraw/zinc/04/49/70/562044970.db2.gz AGIXODHJAQQLTA-UHFFFAOYSA-N 0 0 500.602 6.772 1 30 KKEFRN N#Cc1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@H](COCc2ccc(C#N)cc2)OCc2ccccc2)cc1 ZINC000036140050 562047866 /nfs/dbraw/zinc/04/78/66/562047866.db2.gz WOTZXYHAHUANKS-VKAPFSNZSA-N 0 0 592.692 5.056 1 30 KKEFRN CCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(CCCc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176002 562049234 /nfs/dbraw/zinc/04/92/34/562049234.db2.gz KVCPGCYYXWYSBS-UHFFFAOYSA-N 0 0 512.739 6.409 1 30 KKEFRN Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1CCN1CCOCC1 ZINC000036177451 562049454 /nfs/dbraw/zinc/04/94/54/562049454.db2.gz AYWJSJSELYMYNB-UHFFFAOYSA-N 0 0 520.012 5.092 1 30 KKEFRN CCCCCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000036187819 562050920 /nfs/dbraw/zinc/05/09/20/562050920.db2.gz FKYSYPCWPQLHKU-UHFFFAOYSA-N 0 0 514.714 6.072 1 30 KKEFRN CCCCCCCCCCCCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222849 562051738 /nfs/dbraw/zinc/05/17/38/562051738.db2.gz JDHBMHBPKFHICH-UHFFFAOYSA-N 0 0 568.751 8.921 1 30 KKEFRN CC(C)(C#N)c1cc2cccnc2c(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c1 ZINC000036268850 562052765 /nfs/dbraw/zinc/05/27/65/562052765.db2.gz UZMVNVNNMNSBTP-UHFFFAOYSA-N 0 0 559.691 6.953 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@H](NC(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000036331369 562056455 /nfs/dbraw/zinc/05/64/55/562056455.db2.gz KBSKRYCLJXOXCZ-RUZDIDTESA-N 0 0 515.624 7.132 1 30 KKEFRN N#Cc1c(C(=O)NN2C[C@@H]3CCC[C@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 ZINC000036294696 562054891 /nfs/dbraw/zinc/05/48/91/562054891.db2.gz DCIHVCPPDWJZLW-GJZGRUSLSA-N 0 0 500.817 5.748 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1OC ZINC000036294780 562054897 /nfs/dbraw/zinc/05/48/97/562054897.db2.gz VUAYHPSOKPDUPI-QXMHVHEDSA-N 0 0 501.796 8.960 1 30 in-vivo KKEFRN CCCCCCCCCCCCc1cc([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)no1 ZINC000036331488 562056548 /nfs/dbraw/zinc/05/65/48/562056548.db2.gz WVLQQYUFCATSNU-MGBGTMOVSA-N 0 0 530.797 10.155 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccn2)c(-c2ccccn2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330796 562055922 /nfs/dbraw/zinc/05/59/22/562055922.db2.gz MJQPBRMQBRNPFG-UHFFFAOYSA-N 0 0 592.760 8.579 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CCC[C@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000036330497 562055942 /nfs/dbraw/zinc/05/59/42/562055942.db2.gz AAWKUFHCCMHBMW-PWUYWRBVSA-N 0 0 572.591 5.512 1 30 KKEFRN CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1 ZINC000036330926 562056013 /nfs/dbraw/zinc/05/60/13/562056013.db2.gz BXKJJEHNPZBTMN-UHFFFAOYSA-N 0 0 538.825 9.212 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(C(C)C)c(C(C)C)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330832 562056039 /nfs/dbraw/zinc/05/60/39/562056039.db2.gz QKPJYKUWKCVYLG-UHFFFAOYSA-N 0 0 522.750 8.702 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330834 562056069 /nfs/dbraw/zinc/05/60/69/562056069.db2.gz SJNCAPNQNCLBMB-UHFFFAOYSA-N 0 0 626.764 10.067 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330961 562056137 /nfs/dbraw/zinc/05/61/37/562056137.db2.gz LFXJWLUNSMTUPC-UMSFTDKQSA-N 0 0 577.898 10.394 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330963 562056138 /nfs/dbraw/zinc/05/61/38/562056138.db2.gz LFXJWLUNSMTUPC-UUWRZZSWSA-N 0 0 577.898 10.394 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](Cc2ccccc2)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000036331049 562056140 /nfs/dbraw/zinc/05/61/40/562056140.db2.gz DRXAKLMWOXJAQV-AREMUKBSSA-N 0 0 551.732 6.585 1 30 KKEFRN CCCCCCCCCCCCc1nnn([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1 ZINC000036331104 562056191 /nfs/dbraw/zinc/05/61/91/562056191.db2.gz QXWSEXZUXWGOBK-YTTGMZPUSA-N 0 0 531.789 8.611 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CCCCCCCCCCCC)C(=O)O[C@H]1CO ZINC000036338612 562056996 /nfs/dbraw/zinc/05/69/96/562056996.db2.gz OKTJHHXGXVLTRG-OYKXOOMRSA-N 0 0 510.800 8.444 1 30 KKEFRN CCCCCCCCCCCCCCCn1nnc([C@H](NC(=O)c2c(C)cccc2C)c2ccccc2)n1 ZINC000036349856 562057941 /nfs/dbraw/zinc/05/79/41/562057941.db2.gz RDPIFKSHCUISGC-SSEXGKCCSA-N 0 0 517.762 7.901 1 30 KKEFRN CCCCCCCCCCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349886 562058009 /nfs/dbraw/zinc/05/80/09/562058009.db2.gz DILHYVFUWDORTA-UHFFFAOYSA-N 0 0 547.854 8.343 1 30 KKEFRN CS(=O)(=O)N1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CCN2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351640 562058792 /nfs/dbraw/zinc/05/87/92/562058792.db2.gz CEAIHMRPVZRVTA-SSEXGKCCSA-N 0 0 597.568 5.742 1 30 KKEFRN C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](CCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@@H]1CC(C)C ZINC000037865446 562062128 /nfs/dbraw/zinc/06/21/28/562062128.db2.gz HTQJMYRTZTVJBH-SFKMGDROSA-N 0 0 540.785 6.296 1 30 KKEFRN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858951 562062133 /nfs/dbraw/zinc/06/21/33/562062133.db2.gz YCCWPJKUJHZBMA-SETSBSEESA-N 0 0 570.436 5.490 1 30 KKEFRN CCCCCCCN(CCCCCS[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)NC(C)C ZINC000036331590 562056674 /nfs/dbraw/zinc/05/66/74/562056674.db2.gz VXGGRKNGRAUXQF-PMERELPUSA-N 0 0 536.786 7.096 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2(C)CC2)CC1 ZINC000038140360 562062808 /nfs/dbraw/zinc/06/28/08/562062808.db2.gz GRMXEMWLBGVBHI-QHCPKHFHSA-N 0 0 502.099 5.719 3 30 KKEFRN CCCCCCCCCCCCCCCCSC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143140 562063782 /nfs/dbraw/zinc/06/37/82/562063782.db2.gz BXWFBXZXSGLVPU-AREMUKBSSA-O 0 0 526.785 7.446 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143153 562063829 /nfs/dbraw/zinc/06/38/29/562063829.db2.gz FSHMOCOVNGAJTL-MUUNZHRXSA-O 0 0 538.771 7.509 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000038151127 562066713 /nfs/dbraw/zinc/06/67/13/562066713.db2.gz HGRQEVDRHKOKSP-HSZRJFAPSA-N 0 0 564.565 6.436 3 30 KKEFRN C/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F ZINC000040395373 562074482 /nfs/dbraw/zinc/07/44/82/562074482.db2.gz RBWOGNDHCOWKSU-GVKAISSGSA-N 0 0 515.328 6.382 1 30 KKEFRN CCN(CC)C(=O)N1CCC2(C[C@@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157820 562069458 /nfs/dbraw/zinc/06/94/58/562069458.db2.gz KNDXJRKXDSPRCP-YTTGMZPUSA-N 0 0 589.637 7.493 1 30 KKEFRN CS(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157887 562069767 /nfs/dbraw/zinc/06/97/67/562069767.db2.gz QOFNRTNRFZKIPO-UHFFFAOYSA-N 0 0 523.605 5.216 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F ZINC000038157997 562070014 /nfs/dbraw/zinc/07/00/14/562070014.db2.gz NIJGBWORBOKMSG-NRFANRHFSA-N 0 0 539.394 6.924 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F ZINC000038158004 562070028 /nfs/dbraw/zinc/07/00/28/562070028.db2.gz JDRGNQNBSJTBJC-OAQYLSRUSA-N 0 0 571.411 7.664 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccccc3)c2)c1OC ZINC000038361360 562071030 /nfs/dbraw/zinc/07/10/30/562071030.db2.gz JCBLPKPCXPDMCN-UHFFFAOYSA-O 0 0 584.714 8.669 1 30 KKEFRN CCCCCCCCCCOCCOCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC ZINC000038361387 562071044 /nfs/dbraw/zinc/07/10/44/562071044.db2.gz FAKOMTPQVSFQKE-LJAQVGFWSA-O 0 0 602.751 6.094 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000038361364 562071061 /nfs/dbraw/zinc/07/10/61/562071061.db2.gz JTBDDLBKZXIMRK-YTTGMZPUSA-O 0 0 620.769 7.973 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC ZINC000038361417 562071137 /nfs/dbraw/zinc/07/11/37/562071137.db2.gz IWESUVBSCLQSSW-HKBQPEDESA-O 0 0 598.807 8.401 1 30 KKEFRN CCCCCCCCCCOCCOCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361419 562071168 /nfs/dbraw/zinc/07/11/68/562071168.db2.gz CCQNGJXDNJXCIZ-NDEPHWFRSA-O 0 0 588.724 5.785 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccccc2)c1)OC ZINC000038361397 562071177 /nfs/dbraw/zinc/07/11/77/562071177.db2.gz ZKJSEWGDZSGMDT-YTTGMZPUSA-O 0 0 578.751 8.031 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3cccc4ccccc43)c2)c1OC ZINC000038361393 562071179 /nfs/dbraw/zinc/07/11/79/562071179.db2.gz YTKRNIZIAMSMKZ-UHFFFAOYSA-O 0 0 634.774 9.822 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2C)c1)OC ZINC000038361437 562071233 /nfs/dbraw/zinc/07/12/33/562071233.db2.gz FZSSGWOJRFTTNN-JGCGQSQUSA-O 0 0 612.834 8.709 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1ccc(C[n+]2ccsc2)cc1)OC ZINC000038361427 562071258 /nfs/dbraw/zinc/07/12/58/562071258.db2.gz RSESBHMTNBYEQJ-PMERELPUSA-O 0 0 584.780 8.093 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1C ZINC000038361425 562071261 /nfs/dbraw/zinc/07/12/61/562071261.db2.gz HXQFGAXHPKQTCN-HKBQPEDESA-O 0 0 634.796 8.282 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)=O)c1 ZINC000038361442 562071275 /nfs/dbraw/zinc/07/12/75/562071275.db2.gz IOEBXADOCFYDLC-UHFFFAOYSA-O 0 0 600.782 9.397 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1 ZINC000038361440 562071280 /nfs/dbraw/zinc/07/12/80/562071280.db2.gz RVIDXFRKVGEYBJ-UHFFFAOYSA-O 0 0 602.798 9.811 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC ZINC000040424463 562076474 /nfs/dbraw/zinc/07/64/74/562076474.db2.gz UWEZXWNOVIDLFR-BQIGQKQVSA-N 0 0 512.731 6.849 1 30 KKEFRN Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1 ZINC000040867298 562081559 /nfs/dbraw/zinc/08/15/59/562081559.db2.gz NRXZZIOOVZYSTC-UHFFFAOYSA-N 0 0 529.537 7.134 1 30 KKEFRN N#Cc1c(F)c(F)c(-n2cc(C(=O)OCc3ccccc3)c(=O)c3cc(F)c(F)c(F)c32)c(F)c1F ZINC000040957853 562086904 /nfs/dbraw/zinc/08/69/04/562086904.db2.gz RHAHUACACWLHCL-UHFFFAOYSA-N 0 0 506.333 5.193 1 30 KKEFRN N#Cc1cnc2c(Cl)cc(NCc3cn(-c4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040976596 562087336 /nfs/dbraw/zinc/08/73/36/562087336.db2.gz GSMVFBONANWBBH-UHFFFAOYSA-N 0 0 505.344 5.884 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C23CC4CC(CC(C4)C2)C3)co1 ZINC000042764675 562087615 /nfs/dbraw/zinc/08/76/15/562087615.db2.gz TUHGIWKSRDYQLD-MDZDMXLPSA-N 0 0 568.795 8.842 1 30 KKEFRN CC1(C)OC2=C(C(=O)C(=O)C3=C2OC(C)(C)[C@H]2COc4ccc5ccccc5c4[C@@H]32)[C@@H]2c3c(ccc4ccccc43)OC[C@@H]21 ZINC000042805214 562089003 /nfs/dbraw/zinc/08/90/03/562089003.db2.gz IWXUFTXZFAOEQL-XCUDZRBYSA-N 0 0 584.668 7.155 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OCOC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000042806816 562089981 /nfs/dbraw/zinc/08/99/81/562089981.db2.gz PMEIROXFAZXWQG-IPCVMKMHSA-N 0 0 558.800 6.367 1 30 KKEFRN CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000042807341 562090220 /nfs/dbraw/zinc/09/02/20/562090220.db2.gz RPCRXZBJVNWULI-DNLNVKFJSA-N 0 0 640.855 5.208 1 30 KKEFRN C[C@H](O)[C@H](O)[C@H]1CC[C@@H]([C@@]2(C)C[C@@H]3/C(=C\CO)C[C@@]4(CC[C@@H](CC[C@@]5(O)CCC[C@H](O)C5)C4)[C@@H]4O[C@]4(C)CC[C@H]32)C1 ZINC000103575976 560051872 /nfs/dbraw/zinc/05/18/72/560051872.db2.gz VIUROCXFYJKLSD-STHMZDPNSA-N 0 0 574.843 5.280 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(C/C=C(\C)CO)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042403 560053626 /nfs/dbraw/zinc/05/36/26/560053626.db2.gz URCNCZBUMBTRPQ-KCTJDVLHSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CC(C)=CCCc1c(C)c(CCC=C(C)C)c2cc3c(c(O)c2c1O)C(=O)CC(=O)[C@@H]3CCC=C(C)C ZINC000100003103 560053893 /nfs/dbraw/zinc/05/38/93/560053893.db2.gz MOEAIDZYQVVRRP-RUZDIDTESA-N 0 0 502.695 8.825 1 30 biogenic,in-vitro KKEFRN CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000095918616 560054998 /nfs/dbraw/zinc/05/49/98/560054998.db2.gz OPGDFUSKKYCZKS-QTRZAOAUSA-N 0 0 568.886 11.290 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2C#CCc3cc(O)c(OC)cc3CC[C@H](OC(C)=O)C[C@@H](OC(=O)CCc3ccccc3)C2)ccc1O ZINC000085595524 560063720 /nfs/dbraw/zinc/06/37/20/560063720.db2.gz PGQRFOACKDIIJP-CPESWEKQSA-N 0 0 586.681 5.647 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2C#CCc3cc(O)c(OC)cc3CC[C@H](OC(C)=O)C[C@@H](OC(=O)C3CCCCC3)C2)ccc1O ZINC000085595534 560063746 /nfs/dbraw/zinc/06/37/46/560063746.db2.gz DVEBAQCMSNVBEN-UIUQJESISA-N 0 0 564.675 5.595 1 30 biogenic,in-vitro KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 ZINC000085964637 560066084 /nfs/dbraw/zinc/06/60/84/560066084.db2.gz VBRSAXVZIFOMBJ-GPSJOJJHSA-N 0 0 550.736 8.629 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c3c2-c2cc4ccc(O)cc4cc2C=CCO3)[C@@H](O)CCCC1 ZINC000085632018 560067621 /nfs/dbraw/zinc/06/76/21/560067621.db2.gz NUDLPVZMNLDZGJ-GPUXHTBUSA-N 0 0 526.673 6.588 1 30 biogenic,in-vitro KKEFRN COc1c(O)ccc(CC[C@@H](O)[C@H]2CC#C[C@H](CCO)CCCC[C@@H]2O)c1-c1ccc2cc(O)ccc2c1 ZINC000085632035 560067623 /nfs/dbraw/zinc/06/76/23/560067623.db2.gz UQXVKUGFOJYJHL-QYHPOFIQSA-N 0 0 518.650 5.163 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631523 560067879 /nfs/dbraw/zinc/06/78/79/560067879.db2.gz UKFHVIAWFWKYKY-VBTAUBHQSA-N 0 0 574.742 5.613 1 30 biogenic,in-vitro KKEFRN CCCC1(CCCC(=O)C=C(O)C=Cc2cc(Cc3ccc4ccccc4c3)c(O)c(OC)c2)CCCC1 ZINC000085630744 560068089 /nfs/dbraw/zinc/06/80/89/560068089.db2.gz WMQCTAHHQLZNPU-FYWRMAATSA-N 0 0 512.690 8.217 1 30 biogenic,in-vitro KKEFRN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2CC(C)C)c1 ZINC000085629940 560068400 /nfs/dbraw/zinc/06/84/00/560068400.db2.gz VRUPNLVEZJLACH-CMDGGOBGSA-N 0 0 530.705 7.929 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H]1C(=O)C[C@H](c2ccc(O)c(OC)c2)[C@@H](Cc2ccccc2)C#CC[C@@H](Cc2ccc(O)c(O)c2)[C@H]1O ZINC000085626167 560069273 /nfs/dbraw/zinc/06/92/73/560069273.db2.gz PCZZKFBGCLOOPJ-DTTYYXJTSA-N 0 0 570.726 6.537 1 30 biogenic,in-vitro KKEFRN [NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCC[C@H]2C/C=C\C[C@H](C(=O)[O-])Cc3cccc(c3)C[C@H]2c2ccc(O)cc2)CC1 ZINC000085489080 560075635 /nfs/dbraw/zinc/07/56/35/560075635.db2.gz JJLGLMDYGVVWIS-QVDGPELRSA-N 0 0 557.775 7.379 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H](c4ccoc4)C[C@H]4O[C@]423)C1(C)C ZINC000008214824 560206936 /nfs/dbraw/zinc/20/69/36/560206936.db2.gz NZLGSHIHKTYCHX-HRSZVRNBSA-N 0 0 556.696 5.578 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1 ZINC000043078877 562645813 /nfs/dbraw/zinc/64/58/13/562645813.db2.gz AYXGADKZYJHBBS-UHFFFAOYSA-O 0 0 538.774 9.191 1 30 KKEFRN COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043102927 562645957 /nfs/dbraw/zinc/64/59/57/562645957.db2.gz QIDZXVBZLXREST-XMMPIXPASA-N 0 0 605.497 9.236 1 30 KKEFRN Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCNC(=O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043151953 562646384 /nfs/dbraw/zinc/64/63/84/562646384.db2.gz ARORRZNCPONOJX-OUPRXKBMSA-N 0 0 588.568 5.922 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCO[P@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043153594 562646477 /nfs/dbraw/zinc/64/64/77/562646477.db2.gz JIKMMMSHZOKJCA-RJVOLCHMSA-N 0 0 530.647 5.301 1 30 KKEFRN CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F ZINC000043205772 562647067 /nfs/dbraw/zinc/64/70/67/562647067.db2.gz CDFSITIHQOZSIN-ZXRKZBAXSA-N 0 0 605.636 5.350 1 30 KKEFRN CCc1cc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl ZINC000043242341 562647233 /nfs/dbraw/zinc/64/72/33/562647233.db2.gz JQHFWEQCSKGWMR-HSZRJFAPSA-N 0 0 567.904 8.279 1 30 KKEFRN CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)Nc1ccc(C)cc1C ZINC000043273889 562647319 /nfs/dbraw/zinc/64/73/19/562647319.db2.gz RICOMJBVCBVCPA-UHFFFAOYSA-N 0 0 500.856 10.979 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043300466 562647425 /nfs/dbraw/zinc/64/74/25/562647425.db2.gz KXNVHAWTIHPXHW-NDEPHWFRSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCN(CC(=O)NO)C(=O)CN(C(=O)Nc1ccc(OCCCC)cc1)C(c1ccccc1)c1ccccc1 ZINC000043307505 562647514 /nfs/dbraw/zinc/64/75/14/562647514.db2.gz YQIVJUKRUOXAHU-UHFFFAOYSA-N 0 0 602.776 6.793 1 30 KKEFRN CCCCCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000043308047 562647596 /nfs/dbraw/zinc/64/75/96/562647596.db2.gz AXZHLDYJOWOPKT-UHFFFAOYSA-N 0 0 529.190 7.592 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1O[C@@H]1[C@H]1O[C@H]1CCCCCCCCC1=C[C@H](C)OC1=O ZINC000043335503 562647908 /nfs/dbraw/zinc/64/79/08/562647908.db2.gz YPRPVXUIEFCQKF-FLIXOAOSSA-N 0 0 532.850 9.775 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)COC(=O)c2cccnc2)cc1 ZINC000043411772 562648355 /nfs/dbraw/zinc/64/83/55/562648355.db2.gz PSKSTVVQAKAPCL-BMYZLFFCSA-N 0 0 553.740 7.326 1 30 KKEFRN CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C[C@@]35CC[C@]2(C)[C@@H]1[C@]1(C)CC[C@H](C(C)(C)OC(C)=O)O1)CC/C(=N/O)C4(C)C ZINC000043462846 562648588 /nfs/dbraw/zinc/64/85/88/562648588.db2.gz ZXPNKVBLABPLNE-OPUWDYNRSA-N 0 0 571.799 7.077 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)C[S@](=O)[C@H]1c1ccccc1 ZINC000043463195 562648589 /nfs/dbraw/zinc/64/85/89/562648589.db2.gz VDJRMDWHBSYFCO-WHMAPKLYSA-N 0 0 504.781 6.654 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OCC)cc2)N1 ZINC000043470100 562648639 /nfs/dbraw/zinc/64/86/39/562648639.db2.gz QIOGSICRGGLWNF-JDXGNMNLSA-N 0 0 504.825 8.167 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)C[S@@](=O)[C@@H]1c1ccccc1 ZINC000043463201 562648646 /nfs/dbraw/zinc/64/86/46/562648646.db2.gz VDJRMDWHBSYFCO-UYHPJTEGSA-N 0 0 504.781 6.654 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043544068 562649605 /nfs/dbraw/zinc/64/96/05/562649605.db2.gz NVBIQPDRDPWNQW-GHJUOOLNSA-N 0 0 505.743 7.446 1 30 KKEFRN CCCCCCCCNC(=O)CCCCCCCCCCOC[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(F)c1 ZINC000043574762 562649930 /nfs/dbraw/zinc/64/99/30/562649930.db2.gz YYPDIDSSIGHTCO-UMSFTDKQSA-N 0 0 580.829 8.397 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1C ZINC000043574684 562649936 /nfs/dbraw/zinc/64/99/36/562649936.db2.gz ARLHQQKJHDLPSN-LMSSTIIKSA-N 0 0 503.797 7.288 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCCCCCO[P@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043574805 562649968 /nfs/dbraw/zinc/64/99/68/562649968.db2.gz YQQVKXOESGQGGK-CTJAAUPBSA-N 0 0 568.740 7.401 1 30 KKEFRN C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000043606205 562650159 /nfs/dbraw/zinc/65/01/59/562650159.db2.gz GONQQZQOLURFAJ-PHANLVRGSA-N 0 0 510.759 6.154 1 30 KKEFRN CCCCCCCCOC(=O)[C@]1(C(=O)[O-])Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000043683183 562650762 /nfs/dbraw/zinc/65/07/62/562650762.db2.gz OIHBOICIEOABQU-BUVJYCSZSA-N 0 0 534.049 5.050 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[N+](C)(C)C)c1)OC ZINC000043693061 562650764 /nfs/dbraw/zinc/65/07/64/562650764.db2.gz RHYOCUDXKVULPM-PMERELPUSA-O 0 0 558.761 7.902 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H]2CO[C@@H](c3ccccc3)O2)cc1 ZINC000043705730 562650815 /nfs/dbraw/zinc/65/08/15/562650815.db2.gz BODLQMOZBKWMRI-ZQWAWDFXSA-N 0 0 523.758 8.851 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)OC(C)(C)C ZINC000043780995 562650852 /nfs/dbraw/zinc/65/08/52/562650852.db2.gz WVUDYWDQMVTEQC-HXYYQIRISA-N 0 0 533.754 6.819 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834332 562650975 /nfs/dbraw/zinc/65/09/75/562650975.db2.gz XCVSPJXNXIEEIB-DEOSSOPVSA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCN(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000043845773 562651002 /nfs/dbraw/zinc/65/10/02/562651002.db2.gz YTDLONOVKJHSJS-UHFFFAOYSA-N 0 0 574.722 6.250 1 30 KKEFRN CCCCCCCCCCCCCCCCS(=O)(=O)Oc1cccc2c1C(=O)C(N1CC1)=C(N1CC1)C2=O ZINC000043938676 562651236 /nfs/dbraw/zinc/65/12/36/562651236.db2.gz IIOGDVAKWOGTON-UHFFFAOYSA-N 0 0 544.758 6.098 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920066 562651263 /nfs/dbraw/zinc/65/12/63/562651263.db2.gz MFNWCMMAUWYLOD-LJAQVGFWSA-O 0 0 550.782 8.190 1 30 KKEFRN CCCCCCCCCCCCN(CC(F)(F)F)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000043967679 562651311 /nfs/dbraw/zinc/65/13/11/562651311.db2.gz YBKNDKMQNKWJTH-LJAQVGFWSA-N 0 0 605.742 6.952 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2c(Cl)cccc2Cl)N1 ZINC000043990152 562651344 /nfs/dbraw/zinc/65/13/44/562651344.db2.gz SYHILKKCKKUPSA-LEAFIULHSA-N 0 0 529.662 9.075 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl ZINC000043989689 562651373 /nfs/dbraw/zinc/65/13/73/562651373.db2.gz UEMAPYYFLKPNQB-GDLZYMKVSA-N 0 0 557.672 8.945 1 30 KKEFRN CCCCCCCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000044005638 562651458 /nfs/dbraw/zinc/65/14/58/562651458.db2.gz UGDJQSAFUDABTO-KJQSSVQNSA-N 0 0 578.746 6.455 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)OC[C@@H](COC(C)=O)OC(C)=O)cc1 ZINC000044182143 562652517 /nfs/dbraw/zinc/65/25/17/562652517.db2.gz CBZNFCIITJQRDZ-WJOKGBTCSA-N 0 0 561.760 7.172 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)n1ccnc1 ZINC000044201888 562652566 /nfs/dbraw/zinc/65/25/66/562652566.db2.gz STMPPOWNPIJCBP-PMERELPUSA-O 0 0 558.809 8.001 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](OC(C)=O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@]3(O)[C@H](OC(C)=O)C[C@@]21C)C(C)C ZINC000044280432 562652869 /nfs/dbraw/zinc/65/28/69/562652869.db2.gz IUGVZOVBFORLBP-RAPDNCRESA-N 0 0 588.782 5.439 1 30 KKEFRN CCCCCC/C=C\CCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000044280515 562652875 /nfs/dbraw/zinc/65/28/75/562652875.db2.gz XDPJMZKQGDIAHF-YOLVBRKWSA-N 0 0 620.783 8.072 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl ZINC000044280563 562652895 /nfs/dbraw/zinc/65/28/95/562652895.db2.gz YSBKZKSOWYDKEQ-JABRLBJMSA-N 0 0 544.137 6.986 1 30 KKEFRN C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC(=O)CCCCCCC/C=C\CCCCCC)cc3)[C@@H]12 ZINC000044306538 562653771 /nfs/dbraw/zinc/65/37/71/562653771.db2.gz KUDWENOBBNRHJO-JSFPXVGZSA-N 0 0 604.916 11.203 1 30 KKEFRN CCCCCCC[C@H](O)[C@@H](O)CCCCC[C@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000044307310 562654002 /nfs/dbraw/zinc/65/40/02/562654002.db2.gz ZJOXRHQHOYSIEO-IIPZZJMBSA-N 0 0 568.836 6.281 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34COC(C)=O)[C@@H]12 ZINC000044307645 562654012 /nfs/dbraw/zinc/65/40/12/562654012.db2.gz WWKHBJFZCNVMHO-FMJBZOEDSA-N 0 0 526.802 8.139 1 30 KKEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2cccc(-c3ccccc3)c2)nn1 ZINC000044351091 562654445 /nfs/dbraw/zinc/65/44/45/562654445.db2.gz LGXRJTQEPYMFSA-VHLJGYRNSA-N 0 0 562.714 6.169 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N=Nc5nc6nc7ccccc7nc6o5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044352658 562655247 /nfs/dbraw/zinc/65/52/47/562655247.db2.gz BFESTKCTYWYKEC-OIEHKEQKSA-N 0 0 567.822 9.580 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 ZINC000044358926 562655400 /nfs/dbraw/zinc/65/54/00/562655400.db2.gz PJTGDFJEROSRTK-UHFFFAOYSA-N 0 0 522.177 9.404 1 30 KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C ZINC000044359456 562655474 /nfs/dbraw/zinc/65/54/74/562655474.db2.gz NBAOGGCOLYTLDU-MEPQDIAVSA-N 0 0 614.867 8.089 1 30 KKEFRN CN1C[C@H](c2ccc(-c3cccs3)cc2)[C@]2(CN(C)C/C(=C\c3ccc(-c4cccs4)cc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000044359532 562655508 /nfs/dbraw/zinc/65/55/08/562655508.db2.gz ZKTIIMPRWRTMDY-MOMXRPLASA-N 0 0 627.835 7.605 1 30 KKEFRN Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000044360828 562655624 /nfs/dbraw/zinc/65/56/24/562655624.db2.gz CPTXQCSLSBXHCA-UHFFFAOYSA-N 0 0 572.741 6.348 1 30 KKEFRN CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCC)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000044404598 562656480 /nfs/dbraw/zinc/65/64/80/562656480.db2.gz MQRITWSHKHGVDI-IKIZNFIJSA-N 0 0 572.783 6.002 1 30 KKEFRN CCCCCCCCCCCCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000044417124 562657053 /nfs/dbraw/zinc/65/70/53/562657053.db2.gz PHDSOXYSAITXSB-UHFFFAOYSA-N 0 0 516.637 5.988 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CCOS(=O)(=O)c1ccc(Br)cc1 ZINC000044417747 562657192 /nfs/dbraw/zinc/65/71/92/562657192.db2.gz VPDQEMNWBLLHQR-TUPOMVFISA-N 0 0 535.544 6.693 1 30 KKEFRN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)cc2)c(Cl)c1Cl ZINC000044419231 562657459 /nfs/dbraw/zinc/65/74/59/562657459.db2.gz GCYWQYXGPLHWET-OAQYLSRUSA-N 0 0 607.487 5.165 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)C[C@H]1OC[C@]23O[C@H]2[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@]123 ZINC000044430613 562657597 /nfs/dbraw/zinc/65/75/97/562657597.db2.gz RHLGIEQELWIVNV-SKRKWXLHSA-N 0 0 514.835 9.206 1 30 KKEFRN C=CCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC ZINC000044431096 562657745 /nfs/dbraw/zinc/65/77/45/562657745.db2.gz OSQXHDPWJAUAFQ-LJAQVGFWSA-O 0 0 550.782 7.676 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)nc4)ccc32)c(Cl)cc1Cl ZINC000045255452 562659892 /nfs/dbraw/zinc/65/98/92/562659892.db2.gz DTRUTZQKHMGFHC-UHFFFAOYSA-N 0 0 520.420 6.060 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045254606 562659906 /nfs/dbraw/zinc/65/99/06/562659906.db2.gz YYHJKDYUEKFPTH-GAJHUEQPSA-N 0 0 514.979 6.347 1 30 KKEFRN CC#Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3C)cc1 ZINC000045315474 562660839 /nfs/dbraw/zinc/66/08/39/562660839.db2.gz LSZNVZOZRGALDO-VPUSJEBWSA-N 0 0 509.407 5.996 1 30 KKEFRN Cc1ccc2nc(/N=C3\C(=O)N(CN(c4ccccc4)c4ccccc4)c4cccc(Cl)c43)sc2c1 ZINC000045353715 562661754 /nfs/dbraw/zinc/66/17/54/562661754.db2.gz BTZOPYWTBXGSAH-MXNGAVTRSA-N 0 0 509.034 7.521 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(O[C@H]4CCCOC4)c(OC)c3)C2=O)ccc1O[C@H]1CCCOC1 ZINC000049066874 562663912 /nfs/dbraw/zinc/66/39/12/562663912.db2.gz OZBZOZIPHASEQY-JHQMNEFLSA-N 0 0 520.622 5.649 1 30 KKEFRN CCc1ccccc1/N=C1\S/C(=C\c2cccc(OCC(=O)OC)c2)C(=O)N1c1ccccc1CC ZINC000049068913 562664010 /nfs/dbraw/zinc/66/40/10/562664010.db2.gz OAYMVISDYMDVOE-WHQHWOLESA-N 0 0 500.620 6.172 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C[C@@](C)(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049071542 562664181 /nfs/dbraw/zinc/66/41/81/562664181.db2.gz LHPGUSGDWUVDIS-KSBVLXMOSA-N 0 0 505.430 5.459 1 30 KKEFRN CC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1 ZINC000049605211 562665489 /nfs/dbraw/zinc/66/54/89/562665489.db2.gz PHXIYYXVEYFHPF-UHFFFAOYSA-N 0 0 583.960 8.073 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(C(=O)OC(C)(C)C)cc2)cc1 ZINC000049615956 562666701 /nfs/dbraw/zinc/66/67/01/562666701.db2.gz NVKJGYZDHJTPCG-UHFFFAOYSA-N 0 0 537.785 9.754 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667559 /nfs/dbraw/zinc/66/75/59/562667559.db2.gz UDMWFIDLZCSCDM-HNVYIYNOSA-N 0 0 706.968 8.235 1 30 KKEFRN CCCCCCCCCCCCCCCCc1ccccc1OC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000049637707 562667566 /nfs/dbraw/zinc/66/75/66/562667566.db2.gz KWDIQDYABRBPOT-PGUFJCEWSA-O 0 0 660.878 9.698 1 30 KKEFRN CCCCCCCCCCCCOc1cc(C(C)(C)C)c(O[P@@](=O)([O-])Oc2ccccc2C[n+]2csc(C)c2)cc1C(C)(C)C ZINC000049637832 562667632 /nfs/dbraw/zinc/66/76/32/562667632.db2.gz UHTXJUDQQHYRTM-UHFFFAOYSA-O 0 0 658.906 10.845 1 30 KKEFRN 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/nfs/dbraw/zinc/68/21/74/562682174.db2.gz XFEQJTJHYVKTOT-UHFFFAOYSA-N 0 0 552.643 6.079 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781028 562682563 /nfs/dbraw/zinc/68/25/63/562682563.db2.gz NHUPTTPACBOYNX-YLQULBBYSA-N 0 0 581.503 7.931 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(C#N)cc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781332 562682959 /nfs/dbraw/zinc/68/29/59/562682959.db2.gz ATNGEEUVTIJBQN-RTSGENCPSA-N 0 0 588.523 7.663 1 30 KKEFRN C=CCO[C@@H]1[C@@H](COc2ccc(C3CCCCC3)cc2)O[C@H](OC)[C@H](Oc2ccc(OC3CCCCC3)cc2)[C@H]1OCC=C ZINC000049784056 562683393 /nfs/dbraw/zinc/68/33/93/562683393.db2.gz SXFAZVLSZZRWMQ-MANRWTMFSA-N 0 0 606.800 7.786 1 30 KKEFRN C=C(Br)C(=O)Nc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1 ZINC000049784068 562683446 /nfs/dbraw/zinc/68/34/46/562683446.db2.gz ZLZIYDMSOSZJAP-ADYPVIEZSA-N 0 0 584.308 6.847 1 30 KKEFRN CCc1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)n1 ZINC000049784183 562683483 /nfs/dbraw/zinc/68/34/83/562683483.db2.gz OLBVNQGFVBFGMT-NJTISCDJSA-N 0 0 583.504 6.737 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CC[C@H](O)CC3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049784273 562683515 /nfs/dbraw/zinc/68/35/15/562683515.db2.gz ZAFKYFNYLKNJME-SWGXUMBPSA-N 0 0 583.544 7.105 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[N@@H+]1C[C@H](C)N(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)C[C@@H]1C ZINC000049784919 562683852 /nfs/dbraw/zinc/68/38/52/562683852.db2.gz FDEPNMFPCSRMRB-VMPREFPWSA-N 0 0 568.847 7.750 1 30 KKEFRN CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(N(C)C)cc2)c1C#N ZINC000049785353 562683965 /nfs/dbraw/zinc/68/39/65/562683965.db2.gz PMBBJBYHJJNBJU-UHFFFAOYSA-N 0 0 500.067 7.865 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(Cc1ccc(F)cc1)C2=O ZINC000049785703 562684082 /nfs/dbraw/zinc/68/40/82/562684082.db2.gz WMMNBMRPXBOXDC-UHFFFAOYSA-N 0 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JMPAVZYYYUPQJB-IREBYWSLSA-N 0 0 541.773 6.746 1 30 KKEFRN COc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1 ZINC000064527873 562707194 /nfs/dbraw/zinc/70/71/94/562707194.db2.gz APFFDEZMFXTUQA-HYARGMPZSA-N 0 0 505.817 5.950 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccc(F)cc2)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc32)nn1 ZINC000064539852 562707615 /nfs/dbraw/zinc/70/76/15/562707615.db2.gz FVWUDUNYWUJSOY-ZVSIBQGLSA-N 0 0 540.982 6.491 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(-c4ccnc5cc(Cl)ccc54)nn3)c(OC)c2)c(OC)c1 ZINC000064549785 562708132 /nfs/dbraw/zinc/70/81/32/562708132.db2.gz VVWBDRDIDHVNMQ-BJMVGYQFSA-N 0 0 557.006 5.970 1 30 KKEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1 ZINC000064549883 562708163 /nfs/dbraw/zinc/70/81/63/562708163.db2.gz OKEXQFAOCJQYST-MYKRZTLLSA-N 0 0 603.682 6.098 1 30 KKEFRN O=C(/C(=C\c1c[nH]c2ccc(Cl)cc12)SCc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000064552921 562708198 /nfs/dbraw/zinc/70/81/98/562708198.db2.gz JSBPKWMPUFGWOJ-FOKLQQMPSA-N 0 0 500.820 7.880 1 30 KKEFRN Cc1cccc(Nc2ccccc2C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc32)c1C ZINC000064559025 562708308 /nfs/dbraw/zinc/70/83/08/562708308.db2.gz WLLPHTKJXSWSPM-NDEPHWFRSA-N 0 0 553.663 5.788 1 30 KKEFRN O=c1oc2ccc(Br)cc2cc1-c1csc(N=NCc2c[nH]nc2-c2cc(Cl)sc2Cl)n1 ZINC000064573703 562708705 /nfs/dbraw/zinc/70/87/05/562708705.db2.gz JAGJBFSUGVJBMP-JRXWSOMVSA-N 0 0 567.277 6.883 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(-c4ccnc5cc(Cl)ccc54)nn3)c(OC)c2)cc1 ZINC000064573537 562708706 /nfs/dbraw/zinc/70/87/06/562708706.db2.gz XDQLDDGHILCSTJ-LQIBPGRFSA-N 0 0 553.018 6.361 1 30 KKEFRN C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1 ZINC000064696505 562709014 /nfs/dbraw/zinc/70/90/14/562709014.db2.gz NRZBFZGNFDDGKZ-IALKSABESA-N 0 0 600.731 5.565 3 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3cccnc3)C2=O)cc1 ZINC000066076866 562710161 /nfs/dbraw/zinc/71/01/61/562710161.db2.gz TXVAPQYRPLJCJE-AECXEXDASA-N 0 0 597.672 5.979 1 30 KKEFRN O=C(Nc1ccc([C@@H]2SC(=Nc3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)OCc1ccccc1 ZINC000066076763 562710186 /nfs/dbraw/zinc/71/01/86/562710186.db2.gz AZJAWPAXSMFOJB-UXFDURQVSA-N 0 0 515.566 6.672 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(C#CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066078189 562710435 /nfs/dbraw/zinc/71/04/35/562710435.db2.gz NWFOOLMGGLAOHF-UHFFFAOYSA-N 0 0 500.524 5.867 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)(F)F)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1 ZINC000066078669 562710464 /nfs/dbraw/zinc/71/04/64/562710464.db2.gz JLLGRNJEBRXNJT-FDFHNCONSA-N 0 0 509.519 5.432 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc([C@H](O)C(F)(F)F)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1 ZINC000066078667 562710468 /nfs/dbraw/zinc/71/04/68/562710468.db2.gz JLLGRNJEBRXNJT-FKBYEOEOSA-N 0 0 509.519 5.432 1 30 KKEFRN NS(=O)(=O)c1ccc(N2c3nc(-c4ccccc4)[nH]c(=O)c3[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)cc1 ZINC000066099790 562711161 /nfs/dbraw/zinc/71/11/61/562711161.db2.gz AJHGSFAMXVBYOD-XMMPIXPASA-N 0 0 593.492 6.094 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc21 ZINC000066112104 562711947 /nfs/dbraw/zinc/71/19/47/562711947.db2.gz KAASCPSPDZGBNA-UHFFFAOYSA-N 0 0 519.527 5.454 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@H](c3ccccc3)N(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000066124479 562712688 /nfs/dbraw/zinc/71/26/88/562712688.db2.gz SUOZBBBDQJWKHX-CWEHZJIWSA-N 0 0 533.720 5.795 1 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000066129387 562712939 /nfs/dbraw/zinc/71/29/39/562712939.db2.gz XMADNOJCCWDQTP-QMOZSOIISA-N 0 0 578.725 5.088 3 30 KKEFRN C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1 ZINC000066136394 562713104 /nfs/dbraw/zinc/71/31/04/562713104.db2.gz NOPBTFLPWKCWON-VOTWKOMSSA-N 0 0 614.758 5.955 3 30 KKEFRN C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C=C)Cc1ccccc1 ZINC000066139214 562713436 /nfs/dbraw/zinc/71/34/36/562713436.db2.gz ZMSKXSDPYAOSOU-KKLWWLSJSA-N 0 0 536.741 6.830 3 30 KKEFRN N#Cc1c(-c2nnc(-c3ccccc3)c3nn(-c4ccc(Cl)cc4)cc32)nn(-c2ccccc2)c1-c1ccccc1 ZINC000066260149 562715448 /nfs/dbraw/zinc/71/54/48/562715448.db2.gz KZFPKADEJJILQH-UHFFFAOYSA-N 0 0 550.025 7.527 1 30 KKEFRN C[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000068087587 562715769 /nfs/dbraw/zinc/71/57/69/562715769.db2.gz WBDHGQKNHMJIJS-OAQYLSRUSA-N 0 0 638.668 5.089 1 30 KKEFRN CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000071280836 562716578 /nfs/dbraw/zinc/71/65/78/562716578.db2.gz XLIXXTRUJGFFLB-JFJQVEMLSA-N 0 0 560.731 9.039 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000071281114 562716642 /nfs/dbraw/zinc/71/66/42/562716642.db2.gz UKHBSICSNAHUCX-ILIXKRAUSA-N 0 0 562.747 9.263 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000071281475 562716697 /nfs/dbraw/zinc/71/66/97/562716697.db2.gz IVPKVVKAIQUADL-QLTSDVKISA-N 0 0 522.701 9.609 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000071295137 562717128 /nfs/dbraw/zinc/71/71/28/562717128.db2.gz JYRUOPUNRQCLTL-XATDEKJASA-N 0 0 539.845 6.990 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000071295727 562717304 /nfs/dbraw/zinc/71/73/04/562717304.db2.gz TVGKXMZJIQQVKB-ZRNDDZBHSA-N 0 0 520.685 9.385 1 30 KKEFRN CC[C@@H]1[C@H]2c3c(=O)c4ccccc4n(C)c3O[C@H](c3ccccc3)[C@@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071295808 562717368 /nfs/dbraw/zinc/71/73/68/562717368.db2.gz VSMPPQZCYJFZCU-MTJPYFAZSA-N 0 0 530.646 5.095 1 30 KKEFRN C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]3CC2)[C@H]1OC(=O)CCCCCCCCCCC ZINC000071296825 562717629 /nfs/dbraw/zinc/71/76/29/562717629.db2.gz YSKLHAZOCDTDEK-MEQGPHLQSA-N 0 0 514.791 8.571 1 30 KKEFRN C=CCN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000071340709 562719801 /nfs/dbraw/zinc/71/98/01/562719801.db2.gz VTNCCBWXKCRZMP-RSXGOPAZSA-N 0 0 576.292 6.944 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CN(c5ccc(-c6ccccc6C#N)cn5)C(=O)O4)cc3)oc21 ZINC000071341693 562720030 /nfs/dbraw/zinc/72/00/30/562720030.db2.gz KGGYPAOXOBGMEO-SANMLTNESA-N 0 0 582.620 6.179 1 30 KKEFRN CCOC(=O)c1cc2c(c(-c3cccc(C#Cc4ccc(OC)c(OC)c4)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000072105159 562720694 /nfs/dbraw/zinc/72/06/94/562720694.db2.gz WLJUHKXZXUCAQF-DMSFNOBKSA-N 0 0 576.715 5.044 3 30 KKEFRN Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)c3cc4cc(OCCO)ccc4[nH]3)c3cc([N+](=O)[O-])c4ccccc4c32)cc1 ZINC000072105886 562720875 /nfs/dbraw/zinc/72/08/75/562720875.db2.gz RXUIYSLVTSULCG-NRFANRHFSA-N 0 0 601.637 5.058 1 30 KKEFRN C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 ZINC000072106181 562720962 /nfs/dbraw/zinc/72/09/62/562720962.db2.gz QXFGXDNQJNFVAB-DEOSSOPVSA-N 0 0 628.707 5.460 1 30 KKEFRN CCCCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072107577 562721306 /nfs/dbraw/zinc/72/13/06/562721306.db2.gz AXRDGXXPAUDGAT-NNIBMBRCSA-N 0 0 626.599 7.746 1 30 KKEFRN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107739 562721345 /nfs/dbraw/zinc/72/13/45/562721345.db2.gz DFLVXZWFNWCDIQ-XIFFEERXSA-N 0 0 596.767 6.126 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C)C ZINC000072107835 562721371 /nfs/dbraw/zinc/72/13/71/562721371.db2.gz DCGKVWUPMGGBHY-AREMUKBSSA-N 0 0 651.541 10.153 1 30 KKEFRN CC[C@@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC ZINC000072108027 562721433 /nfs/dbraw/zinc/72/14/33/562721433.db2.gz QBYLRSBJWLYQGJ-XNMGPUDCSA-N 0 0 633.551 10.014 1 30 KKEFRN CCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072109730 562721628 /nfs/dbraw/zinc/72/16/28/562721628.db2.gz MHAOEUMICCUCME-QVAGMWBUSA-N 0 0 542.437 5.405 1 30 KKEFRN COc1cccc(CN2C/C(=C\c3ccc(O)c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)c1 ZINC000072109988 562721649 /nfs/dbraw/zinc/72/16/49/562721649.db2.gz FXUFRGUDCXBIIU-VDEHPEQNSA-N 0 0 585.292 6.183 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1(C)C ZINC000072109846 562721688 /nfs/dbraw/zinc/72/16/88/562721688.db2.gz DCGKVWUPMGGBHY-SANMLTNESA-N 0 0 651.541 10.153 1 30 KKEFRN CN(C)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072109767 562721689 /nfs/dbraw/zinc/72/16/89/562721689.db2.gz MQMBNBZOJPSGDP-HMZBKAONSA-N 0 0 557.452 5.150 1 30 KKEFRN CCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072110211 562721715 /nfs/dbraw/zinc/72/17/15/562721715.db2.gz XDFYOOQDQNKMDH-XKMRCYARSA-N 0 0 598.545 6.965 1 30 KKEFRN CC(C)Oc1cc(NC(=N)c2ncccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ncccn3)cc2OC(C)C)o1 ZINC000072112372 562722102 /nfs/dbraw/zinc/72/21/02/562722102.db2.gz CMJUYMYRJMUGFX-UHFFFAOYSA-N 0 0 576.661 6.242 1 30 KKEFRN N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4c[nH]cn4)cc3OC3CCCC3)o2)c(OC2CCCC2)c1)c1c[nH]cn1 ZINC000072114204 562722615 /nfs/dbraw/zinc/72/26/15/562722615.db2.gz KQJZJLDNIVSRLO-UHFFFAOYSA-N 0 0 604.715 7.177 1 30 KKEFRN O=C(Nc1ccc([C@H]2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000072121226 562724169 /nfs/dbraw/zinc/72/41/69/562724169.db2.gz RIHAMLUTADYJPG-ZOYXVRDPSA-N 0 0 645.741 7.072 1 30 KKEFRN N/C(=N\O)c1ccc(Nc2ccc(S(=O)(=O)C3=C(c4ccc(/C(N)=N/O)cc4)OC(c4ccccc4)(c4ccccc4)C3)cc2)cc1 ZINC000072122061 562724371 /nfs/dbraw/zinc/72/43/71/562724371.db2.gz YPMITMRMTUCDEH-UHFFFAOYSA-N 0 0 645.741 6.126 1 30 KKEFRN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](c3ccc(SCc4ccccc4)cc3)O[C@]12C(=O)CO ZINC000072126305 562725349 /nfs/dbraw/zinc/72/53/49/562725349.db2.gz ZQIDUWYCKTXMQL-BFQQSILCSA-N 0 0 622.730 5.622 1 30 KKEFRN C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000072127044 562725615 /nfs/dbraw/zinc/72/56/15/562725615.db2.gz PVEHXQZUOGFZJL-UKAHRKLESA-N 0 0 667.822 6.306 3 30 KKEFRN C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12 ZINC000072127665 562725785 /nfs/dbraw/zinc/72/57/85/562725785.db2.gz KZQNZIZSVKOIMQ-ZVUWZQQXSA-N 0 0 653.795 5.615 3 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000072127715 562725798 /nfs/dbraw/zinc/72/57/98/562725798.db2.gz PVEHXQZUOGFZJL-MEEYNGGZSA-N 0 0 667.822 6.306 3 30 KKEFRN N/C(=N\O)c1ccc(/C=C/c2ccc(S(=O)(=O)C3=C(c4ccc(/C(N)=N/O)cc4)OC(c4ccccc4)(c4ccccc4)C3)cc2)cc1 ZINC000072129327 562726421 /nfs/dbraw/zinc/72/64/21/562726421.db2.gz WCBUJZDKOIBWSC-VAWYXSNFSA-N 0 0 656.764 6.553 1 30 KKEFRN C=C(CO)[C@@H]1CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072129867 562726524 /nfs/dbraw/zinc/72/65/24/562726524.db2.gz OZCGWEZEFXXWNX-ZYXHGFMWSA-N 0 0 641.890 5.950 1 30 KKEFRN CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=NNC(=S)NC(=S)NN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C ZINC000072132788 562726832 /nfs/dbraw/zinc/72/68/32/562726832.db2.gz CIDVOJHGDSQGIS-ZCWZHUEFSA-N 0 0 698.103 11.771 1 30 KKEFRN C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1 ZINC000072134194 562727232 /nfs/dbraw/zinc/72/72/32/562727232.db2.gz NVFBPXDALITKAR-DRFURZERSA-N 0 0 667.822 6.005 3 30 KKEFRN CCOc1nc(-c2ccc(F)cc2)cc(-c2ccccc2OCCOc2ccccc2-c2cc(-c3ccc(F)cc3)nc(OCC)c2C#N)c1C#N ZINC000072136352 562727879 /nfs/dbraw/zinc/72/78/79/562727879.db2.gz XISIKTQWIJHGNS-UHFFFAOYSA-N 0 0 694.738 9.421 1 30 KKEFRN COc1cccc(CNC(=O)c2cc3c(c(-c4cccc(-c5cccc(C#N)c5)c4)n2)[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 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Cc1ccc([C@@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)OS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000073166387 562734548 /nfs/dbraw/zinc/73/45/48/562734548.db2.gz OFXSAQQDHFXJIE-XMMPIXPASA-N 0 0 550.504 7.186 1 30 KKEFRN COc1ccc(CN(C[C@H](OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C(=O)OC(C)(C)C)cc1 ZINC000073195855 562734987 /nfs/dbraw/zinc/73/49/87/562734987.db2.gz PWDGAAGXHXUHCA-VWLOTQADSA-N 0 0 542.610 5.487 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccc(F)cc1)C[C@H](OS(=O)(=O)c1cccc(Cl)c1Cl)c1ccccc1 ZINC000073196224 562735082 /nfs/dbraw/zinc/73/50/82/562735082.db2.gz XDNXYSOMCZAQMP-QFIPXVFZSA-N 0 0 554.467 7.016 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](OS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000073196215 562735093 /nfs/dbraw/zinc/73/50/93/562735093.db2.gz VRVNENDLUHFRQZ-QHCPKHFHSA-N 0 0 535.584 6.589 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000073196553 562735170 /nfs/dbraw/zinc/73/51/70/562735170.db2.gz GKECGCIWNPIHML-NDEPHWFRSA-N 0 0 517.647 6.724 1 30 KKEFRN 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/nfs/dbraw/zinc/73/59/41/562735941.db2.gz GIAPZFJBBMWZNJ-UDJDWLEWSA-N 0 0 626.713 6.749 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2ccc(OCc3cn([C@H]4C(=O)N(c5ccc(C)cc5)[C@@H]4/C=C/c4ccccc4)nn3)c(OC)c2)cc1 ZINC000073198921 562735949 /nfs/dbraw/zinc/73/59/49/562735949.db2.gz GIAPZFJBBMWZNJ-WAZHFMCUSA-N 0 0 626.713 6.749 1 30 KKEFRN Cc1ccc(O)c(-c2cc(-c3ccc(C#CCNS(=O)(=O)c4cccc5c4cccc5N(C)C)cc3)n[nH]2)c1 ZINC000073223431 562736512 /nfs/dbraw/zinc/73/65/12/562736512.db2.gz WXGTZZAOXQJJIF-UHFFFAOYSA-N 0 0 536.657 5.307 1 30 KKEFRN CCCCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000073224426 562736634 /nfs/dbraw/zinc/73/66/34/562736634.db2.gz UMHJRBMXJPPVOD-LJAQVGFWSA-N 0 0 508.618 6.340 1 30 KKEFRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2Br)cc1 ZINC000073224433 562736638 /nfs/dbraw/zinc/73/66/38/562736638.db2.gz ZIRBTKGCLHBABY-RUZDIDTESA-N 0 0 549.396 5.899 1 30 KKEFRN CCc1ccc([C@H]2C(C(=O)c3cccc4ccccc43)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000073224636 562736701 /nfs/dbraw/zinc/73/67/01/562736701.db2.gz PFWUDWNOWCMPMB-PMERELPUSA-N 0 0 500.598 6.705 1 30 KKEFRN O=C(/C(=C\c1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1 ZINC000073276094 562737316 /nfs/dbraw/zinc/73/73/16/562737316.db2.gz LSRFXLIWXFSJRE-KGENOOAVSA-N 0 0 509.343 6.307 1 30 KKEFRN CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)C1=C(C)OC[C@H](C)C1 ZINC000073280443 562737477 /nfs/dbraw/zinc/73/74/77/562737477.db2.gz UUZGCFACNHNCQZ-QBBGRURRSA-N 0 0 540.741 6.574 1 30 KKEFRN O=C(/C=C\c1ccccc1)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)/C=C\c4ccccc4)cc3)C2=O)cc1 ZINC000073297825 562737773 /nfs/dbraw/zinc/73/77/73/562737773.db2.gz VJNNIRPNLDZGOG-DJUVNNEMSA-N 0 0 566.653 8.144 1 30 KKEFRN CC=C(C)C(=O)[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)CC)[C@H](C)[C@H]1C ZINC000073391054 562738640 /nfs/dbraw/zinc/73/86/40/562738640.db2.gz IUKCHGGUYYPBRQ-IWDOIMSMSA-N 0 0 554.636 6.016 1 30 KKEFRN Cc1cc(F)ccc1-c1cc([C@H]2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000082138034 562739142 /nfs/dbraw/zinc/73/91/42/562739142.db2.gz ZXJRUKOAFOUFIR-HSZRJFAPSA-N 0 0 641.584 5.501 1 30 KKEFRN Cc1ccc(S(=O)(=O)OC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1 ZINC000082139945 562739261 /nfs/dbraw/zinc/73/92/61/562739261.db2.gz HZIWWNJPDXXMGC-VAHAEWKHSA-N 0 0 652.982 9.632 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2ccc(OCc3cn([C@@H]4C(=O)N(c5ccc(C)cc5)[C@H]4/C=C/c4ccccc4)nn3)c(OC)c2)c(OC)c1 ZINC000082140577 562739482 /nfs/dbraw/zinc/73/94/82/562739482.db2.gz NCWCQNUFJAHIBG-WNGPMYEQSA-N 0 0 656.739 6.757 1 30 KKEFRN C=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2 ZINC000082140607 562739496 /nfs/dbraw/zinc/73/94/96/562739496.db2.gz UTFCQQAIHHBQRA-GXCFLFNOSA-N 0 0 672.778 5.910 1 30 KKEFRN C=CCOc1cccc2c1[C@@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2 ZINC000082150576 562739830 /nfs/dbraw/zinc/73/98/30/562739830.db2.gz UTFCQQAIHHBQRA-MISQFGSZSA-N 0 0 672.778 5.910 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc([N+](=O)[O-])cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000082157502 562740904 /nfs/dbraw/zinc/74/09/04/562740904.db2.gz OMIHINILCCDSPU-HAWMADMCSA-N 0 0 614.514 8.653 1 30 KKEFRN CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@](Cl)(c3cc(Cl)c(N(C)C)c(Cl)c3)C[C@@]21C ZINC000082157825 562740999 /nfs/dbraw/zinc/74/09/99/562740999.db2.gz BSQOBGACNJJKJP-PWPLQYRGSA-N 0 0 532.939 7.064 1 30 KKEFRN N#CCCN(CCC#N)c1ccc([C@H](Sc2ccccc2)[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Sc2ccccc2)cc1 ZINC000082185157 562742238 /nfs/dbraw/zinc/74/22/38/562742238.db2.gz UVCFIPGIXHLURX-ACHIHNKUSA-N 0 0 670.216 7.833 1 30 KKEFRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc(-c3csc(Cc4ccccc4)n3)cc2)c(Cl)c1 ZINC000082185151 562742247 /nfs/dbraw/zinc/74/22/47/562742247.db2.gz ZHCYDHPADIJJAV-AJBULDERSA-N 0 0 648.228 5.564 1 30 KKEFRN COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOCCOc2nc(Nc3ccc(C#N)c(OCC=C(C)C)c3)nc(OC)n2)n1 ZINC000082190881 562742605 /nfs/dbraw/zinc/74/26/05/562742605.db2.gz OXOWLHMPCYUVDP-UHFFFAOYSA-N 0 0 724.779 5.469 1 30 KKEFRN N#Cc1cccc(C(=O)[C@H](Nc2ccc(Cl)cc2)N[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 ZINC000084422478 562743022 /nfs/dbraw/zinc/74/30/22/562743022.db2.gz BLCSSYPEKDJKEN-AOYPEHQESA-N 0 0 524.839 6.367 1 30 KKEFRN N#Cc1ccc(CSC2=C(c3ccc(Cl)cc3)S/C(=C3\SC(SCc4ccc(C#N)cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 ZINC000084581555 562743383 /nfs/dbraw/zinc/74/33/83/562743383.db2.gz RYHVFUAVXHVWBI-JEIPZWNWSA-N 0 0 719.856 12.643 1 30 KKEFRN CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#CI)c1cccc(Oc2ccccc2)c1 ZINC000084587445 562743492 /nfs/dbraw/zinc/74/34/92/562743492.db2.gz XOTCNXSAIFIVGY-ZVDOUQERSA-N 0 0 630.114 7.363 1 30 KKEFRN O=C(/C=C/c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000084596843 562743800 /nfs/dbraw/zinc/74/38/00/562743800.db2.gz PRUXZFHYXGHJGL-RMKNXTFCSA-N 0 0 571.689 7.626 1 30 KKEFRN CCCCOC(=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 ZINC000084604591 562744309 /nfs/dbraw/zinc/74/43/09/562744309.db2.gz GPTVEGKWHQLTQO-JYVVQSDUSA-N 0 0 526.802 7.671 1 30 KKEFRN COc1ccc(C(=O)NN2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(OCc4ccccc4)c3)C3=C2CC(C)(C)CC3=O)c(OC)n1 ZINC000084616827 562744682 /nfs/dbraw/zinc/74/46/82/562744682.db2.gz JSEAKBVQJJMMRP-UHFFFAOYSA-N 0 0 635.761 6.708 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084617476 562744895 /nfs/dbraw/zinc/74/48/95/562744895.db2.gz LJRCDVDYHQHWES-CJBAOGIUSA-N 0 0 628.816 9.090 1 30 KKEFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c2ccccc2c(C#Cc2ccc(NC3CCCCC3)cc2)c2ccccc12 ZINC000084632337 562745513 /nfs/dbraw/zinc/74/55/13/562745513.db2.gz SRCYMXSNWTWXCX-HKIDPNTFSA-N 0 0 625.725 5.028 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C/C=C/[C@](O)(C(C)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084633941 562745800 /nfs/dbraw/zinc/74/58/00/562745800.db2.gz ALXSXXXETIDKKV-NIVGJZOMSA-N 0 0 606.732 8.557 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C/C=C/[C@@](O)(C(C)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084633939 562745843 /nfs/dbraw/zinc/74/58/43/562745843.db2.gz ALXSXXXETIDKKV-XIDQWODCSA-N 0 0 606.732 8.557 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCC(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084635251 562746138 /nfs/dbraw/zinc/74/61/38/562746138.db2.gz SZTXFPFCLPZBET-MXGNSNOLSA-N 0 0 527.746 5.357 1 30 KKEFRN 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)OCCO ZINC000084635458 562746173 /nfs/dbraw/zinc/74/61/73/562746173.db2.gz CZEMWVHMWPXEIF-AEFFLSMTSA-N 0 0 641.495 5.527 1 30 KKEFRN Fc1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000084635609 562746244 /nfs/dbraw/zinc/74/62/44/562746244.db2.gz CNAYLRBODXYOKS-GXBUFBABSA-N 0 0 564.490 7.248 1 30 KKEFRN O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=C2\CCC/C(=C/c3ccc(OC(=O)/C=C/c4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000084651821 562746361 /nfs/dbraw/zinc/74/63/61/562746361.db2.gz TXTHEKPPALCTIX-NEKXIFKSSA-N 0 0 635.543 9.451 1 30 KKEFRN COc1cc(C(=O)N=C(N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC ZINC000084651888 562746369 /nfs/dbraw/zinc/74/63/69/562746369.db2.gz PMXQIKHOHRARGZ-UHFFFAOYSA-N 0 0 556.594 5.646 1 30 KKEFRN N#Cc1c(Nc2ccc(O)cc2)nc(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccccc1 ZINC000084655403 562747506 /nfs/dbraw/zinc/74/75/06/562747506.db2.gz LRLGTRVIUIDLTI-UHFFFAOYSA-N 0 0 696.576 6.923 1 30 KKEFRN COc1cccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)c1OC ZINC000084668792 562747778 /nfs/dbraw/zinc/74/77/78/562747778.db2.gz ICCXXXLPUYRMCJ-YWNVXTCZSA-N 0 0 544.600 5.687 1 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O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc([C@@](O)(C#Cc2ccc(F)cc2)C(F)(F)F)cc1 ZINC000084688080 562749077 /nfs/dbraw/zinc/74/90/77/562749077.db2.gz YLVSOZLTAZECTH-QFIPXVFZSA-N 0 0 531.449 5.385 1 30 KKEFRN CC(C)(C)S(=O)(=O)[N-]C(=O)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000084688320 562749191 /nfs/dbraw/zinc/74/91/91/562749191.db2.gz NUSBLIRHXNUBGL-UHFFFAOYSA-N 0 0 526.102 5.762 1 30 KKEFRN CS(=O)(=O)c1ccc(C#C[C@](O)(c2ccc(N(CCC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084690268 562749557 /nfs/dbraw/zinc/74/95/57/562749557.db2.gz ABXFBIHMTMSADH-DEOSSOPVSA-N 0 0 605.578 5.039 1 30 KKEFRN CCCCc1ccc(C#C[C@@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084709565 562750389 /nfs/dbraw/zinc/75/03/89/562750389.db2.gz XKVLTCFSICEGEB-GDLZYMKVSA-N 0 0 543.651 6.682 1 30 KKEFRN Cc1ccc(C#C[C@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084709563 562750404 /nfs/dbraw/zinc/75/04/04/562750404.db2.gz HOKWHENHZPOIMO-SANMLTNESA-N 0 0 501.570 5.648 1 30 KKEFRN CC(C)CN(c1ccc([C@](O)(C#Cc2ccc(F)cc2F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084710437 562750513 /nfs/dbraw/zinc/75/05/13/562750513.db2.gz YDKXCKPEVZQWEP-RUZDIDTESA-N 0 0 523.523 5.618 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000084722719 562751016 /nfs/dbraw/zinc/75/10/16/562751016.db2.gz PXYMFJRLIWFWEW-WEVVVXLNSA-N 0 0 579.587 5.153 1 30 KKEFRN CCOC(=O)N(C(=O)c1cccc(C2(C#N)CC2)c1Cl)c1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F ZINC000084725935 562751261 /nfs/dbraw/zinc/75/12/61/562751261.db2.gz HDTMIRFIZPWWFP-UHFFFAOYSA-N 0 0 620.062 6.983 1 30 KKEFRN Cc1ccc(-n2n[o+]c([O-])c2C=Nn2c([C@@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCN(c4ccccc4)CC3)c2=S)cc1 ZINC000084726954 562751362 /nfs/dbraw/zinc/75/13/62/562751362.db2.gz ZWVDNVZSTPWIND-MHZLTWQESA-O 0 0 637.834 5.705 1 30 KKEFRN Cc1nc(C)c(COC(=O)CCN(C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=NC(=O)OC(C)(C)C)cc2)n3C)c2ccccn2)nc1C ZINC000084730853 562751675 /nfs/dbraw/zinc/75/16/75/562751675.db2.gz OBANOMJROUSMIC-UHFFFAOYSA-N 0 0 705.820 5.716 1 30 KKEFRN O=C([N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000084733157 562751847 /nfs/dbraw/zinc/75/18/47/562751847.db2.gz YGEUSWWHVWXMGH-UHFFFAOYSA-N 0 0 618.243 7.180 1 30 KKEFRN CCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCc4nc(C)c(C)nc4C)c4ccccn4)ccc3n2C)cc1 ZINC000084739396 562751989 /nfs/dbraw/zinc/75/19/89/562751989.db2.gz IABTVRIRIPSDDN-UHFFFAOYSA-N 0 0 719.847 6.108 1 30 KKEFRN CC(C)(O)c1cc2nc(N=NCc3cn(Cc4cccc(Cl)c4Cl)c4ccccc34)nc(N3CCOCC3)c2s1 ZINC000084741653 562752154 /nfs/dbraw/zinc/75/21/54/562752154.db2.gz JBNTYLZNNSGBES-VWJSQJICSA-N 0 0 595.556 6.511 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1 ZINC000084759177 562752823 /nfs/dbraw/zinc/75/28/23/562752823.db2.gz RCHNDMNQXMGQIY-WGDLNXRISA-N 0 0 620.651 5.409 1 30 KKEFRN CC(=O)[C@@H]1CC[C@H]2[C@@H]3[C@H](Sc4ccc(NC(=O)N[C@H](C)c5ccccc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084846357 562753046 /nfs/dbraw/zinc/75/30/46/562753046.db2.gz SQGHNPZGRAMUJI-AFLGXYPZSA-N 0 0 584.826 8.377 1 30 KKEFRN C/C(=C\CCC#C/C=C/[C@@H](C)[C@@H](O)/C(C)=C/CCc1cccc2ccccc21)C(=O)NCCOCCOCCOCCOCCOCCO ZINC000084858037 562753077 /nfs/dbraw/zinc/75/30/77/562753077.db2.gz HHSATNVJHDLBKQ-UEWHCRHHSA-N 0 0 679.895 5.193 1 30 KKEFRN N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4ccc(Br)cn4)cc3OC3CCCC3)o2)c(OC2CCCC2)c1)c1ccc(Br)cn1 ZINC000095537505 562754399 /nfs/dbraw/zinc/75/43/99/562754399.db2.gz FLJOKMNSOFPCIC-UHFFFAOYSA-N 0 0 784.553 10.046 1 30 KKEFRN CCCCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCCCC ZINC000095537940 562754443 /nfs/dbraw/zinc/75/44/43/562754443.db2.gz IAILJDSKTQELAZ-CZNDPXEESA-N 0 0 831.986 7.079 1 30 KKEFRN CCCCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCCCC ZINC000095537938 562754445 /nfs/dbraw/zinc/75/44/45/562754445.db2.gz IAILJDSKTQELAZ-JHOUSYSJSA-N 0 0 831.986 7.079 1 30 KKEFRN C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](OC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)[C@@H]5OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095541372 562756045 /nfs/dbraw/zinc/75/60/45/562756045.db2.gz CQUUOCKWMTWMSY-JYMCLWFSSA-N 0 0 744.925 9.170 1 30 KKEFRN CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O ZINC000095542243 562756570 /nfs/dbraw/zinc/75/65/70/562756570.db2.gz WCJJPGJOVXCNNY-DDFXXJDFSA-N 0 0 748.866 5.943 1 30 KKEFRN 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)CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544589 562757690 /nfs/dbraw/zinc/75/76/90/562757690.db2.gz KIQLKGASJOBAJO-KPRFLGKDSA-N 0 0 764.982 7.391 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545319 562758023 /nfs/dbraw/zinc/75/80/23/562758023.db2.gz FIFOMEJSIJQOII-WJOKGBTCSA-N 0 0 767.896 8.515 1 30 KKEFRN C[C@]12C[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000095546989 562758628 /nfs/dbraw/zinc/75/86/28/562758628.db2.gz BMJUASUFRYJYQD-LMKNAMQDSA-N 0 0 750.702 9.663 1 30 KKEFRN COc1cccc(C(=O)/C=C/c2ccc(OCCCCCC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c(OC)c2)c1 ZINC000095548866 562759562 /nfs/dbraw/zinc/75/95/62/562759562.db2.gz PFNVZPUMRADNLH-ANZYTNBCSA-N 0 0 793.866 7.086 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccccc32)[C@H](c2ccc([C@@H]3c4c(ccc5ccccc54)OC(N)=C3C(=O)c3c[nH]c4ccccc43)cc2)c2c(ccc3ccccc32)O1 ZINC000095551667 562760378 /nfs/dbraw/zinc/76/03/78/562760378.db2.gz PZVFXQPYQNOPBX-NCRNUEESSA-N 0 0 754.846 10.111 1 30 KKEFRN COc1cc2c(cc1C)C(=O)C=C1C2=C(C2=Cc3c4cc(OC)c(C)cc4c(O)cc3C(C)(C)C2=O)C(=O)C1(C)C ZINC000095554085 562761154 /nfs/dbraw/zinc/76/11/54/562761154.db2.gz XSOKETBFFFHUKC-UHFFFAOYSA-N 0 0 548.635 6.609 1 30 KKEFRN C#Cc1cccc(Nc2nc(Nc3cccc(Oc4ccc(C#N)cc4)c3)nc3cc(OC)c(OC)cc32)c1 ZINC000095558261 562762403 /nfs/dbraw/zinc/76/24/03/562762403.db2.gz CPFONAVDKCGKGK-UHFFFAOYSA-N 0 0 513.557 6.779 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000095559431 562762742 /nfs/dbraw/zinc/76/27/42/562762742.db2.gz CPUFFAFEDFNLKG-SHJVOTKUSA-N 0 0 630.693 7.519 1 30 KKEFRN CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(OC(C)(C)C#N)c4)ccc3C)nc2s1 ZINC000095559583 562762782 /nfs/dbraw/zinc/76/27/82/562762782.db2.gz LCFBFUHHGIKIHO-UHFFFAOYSA-N 0 0 501.572 5.030 1 30 KKEFRN Cc1cccc(C)c1Oc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095563811 562764077 /nfs/dbraw/zinc/76/40/77/562764077.db2.gz FKLVQWAMVYDWKR-UHFFFAOYSA-N 0 0 704.799 8.020 1 30 KKEFRN Cc1cc(C)c(N(C)c2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(N(C)c4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000095564236 562764227 /nfs/dbraw/zinc/76/42/27/562764227.db2.gz DGIFVGDGGYLEBU-UHFFFAOYSA-N 0 0 758.939 8.588 1 30 KKEFRN COc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(C#Cc4ccccc4)cc3)N(c3ccc(C(N)=O)c(Cl)c3)C2=O)cc1OC ZINC000095565909 562764767 /nfs/dbraw/zinc/76/47/67/562764767.db2.gz XTUCWLBLHUGIFP-KUFVUHJUSA-N 0 0 654.188 5.752 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095566354 562764891 /nfs/dbraw/zinc/76/48/91/562764891.db2.gz UARFRGOJAGKSCC-BSCAWFNESA-N 0 0 540.789 6.535 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095567279 562765618 /nfs/dbraw/zinc/76/56/18/562765618.db2.gz KYQFIISSASACSK-BTYSJIOQSA-N 0 0 550.662 6.538 3 30 KKEFRN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ncc(-c3ccc(C#N)cc3)cc2C1=O ZINC000095567678 562765951 /nfs/dbraw/zinc/76/59/51/562765951.db2.gz KJZOGGIMPWHLRO-DGUDUIIESA-N 0 0 581.595 5.023 1 30 KKEFRN 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1 30 KKEFRN CCCCCCCCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O ZINC000095595421 562776703 /nfs/dbraw/zinc/77/67/03/562776703.db2.gz LDAMDKYTTMERSL-FGFRBZMOSA-N 0 0 586.722 6.785 1 30 KKEFRN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1Br ZINC000095596471 562776980 /nfs/dbraw/zinc/77/69/80/562776980.db2.gz HLSNKGCWPDUZBK-UHFFFAOYSA-N 0 0 518.223 6.300 1 30 KKEFRN CCOC(=O)c1cc2cc([C@H]3C(C(=O)OCC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc([C@H](C)CC)c2oc1=O ZINC000095596532 562777001 /nfs/dbraw/zinc/77/70/01/562777001.db2.gz NXWBCVJPJCNIOW-CPJLOUKISA-N 0 0 535.637 5.650 1 30 KKEFRN CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095597867 562777293 /nfs/dbraw/zinc/77/72/93/562777293.db2.gz XXSQRHMSXRRFQG-UHFFFAOYSA-N 0 0 721.755 5.433 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000095600089 562778664 /nfs/dbraw/zinc/77/86/64/562778664.db2.gz DCQOKFYUWPAURR-RNIUERASSA-N 0 0 584.798 5.830 3 30 KKEFRN COc1cc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4[C@@H]3c3c[nH]c4ccc(C#N)cc43)cc2)cc(OC)c1OC ZINC000095600848 562779244 /nfs/dbraw/zinc/77/92/44/562779244.db2.gz CNAUYTGFWZIUPN-PSXMRANNSA-N 0 0 613.714 9.041 3 30 KKEFRN CCCCCCCCCCSc1nc2c(ncn2COCCO)c(SCCCCCCCCCC)n1 ZINC000095601026 562779421 /nfs/dbraw/zinc/77/94/21/562779421.db2.gz UOXVKOVCMWEQAV-UHFFFAOYSA-N 0 0 538.868 8.258 1 30 KKEFRN CCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(C=CC(=O)OC)cc4OC)c4ccccn4)ccc3n2C)cc1 ZINC000095603222 562780385 /nfs/dbraw/zinc/78/03/85/562780385.db2.gz ANQBDSIKOFGEMB-VCHYOVAHSA-N 0 0 733.782 5.280 1 30 KKEFRN N#Cc1ccccc1-c1ccc(CSc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1 ZINC000095604748 562781145 /nfs/dbraw/zinc/78/11/45/562781145.db2.gz XQMNRMVZWWWVPD-UHFFFAOYSA-N 0 0 520.639 7.661 1 30 KKEFRN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCN2CCOCC2)c2cccnc2)c1)C3 ZINC000095606152 562781919 /nfs/dbraw/zinc/78/19/19/562781919.db2.gz WZRBVVHQLFBQKT-BWLNJNAQSA-N 0 0 807.421 6.971 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095606167 562781972 /nfs/dbraw/zinc/78/19/72/562781972.db2.gz ZXPMFEWALYTDGZ-IPXUPGTISA-N 0 0 778.379 8.008 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000095609825 562784026 /nfs/dbraw/zinc/78/40/26/562784026.db2.gz IZJMSRJODPZDOK-KCRJXKMJSA-N 0 0 755.012 9.025 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCCN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612137 562785296 /nfs/dbraw/zinc/78/52/96/562785296.db2.gz PDCSYBRMRYSJDP-VEIHGDIGSA-N 0 0 764.396 8.481 1 30 KKEFRN C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000095617353 562787982 /nfs/dbraw/zinc/78/79/82/562787982.db2.gz JPZCUMMRFPNVGE-BGKOMOJMSA-N 0 0 508.658 8.652 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000095613129 562786089 /nfs/dbraw/zinc/78/60/89/562786089.db2.gz LWDVTPDLOWXPSM-FDOVPLKTSA-N 0 0 811.970 6.236 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC(C)(C)c4ccccn4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095613727 562786487 /nfs/dbraw/zinc/78/64/87/562786487.db2.gz PIBQSPZZIZYDCT-UWMADHMKSA-N 0 0 758.016 8.599 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/C(=O)NC(C)(C)c4ccccn4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000095613725 562786488 /nfs/dbraw/zinc/78/64/88/562786488.db2.gz PIBQSPZZIZYDCT-SYGGZLQBSA-N 0 0 758.016 8.599 1 30 KKEFRN [NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)NCc1ccccc1 ZINC000095614779 562786872 /nfs/dbraw/zinc/78/68/72/562786872.db2.gz TVDLFOSZDRJJHY-UNOODAFMSA-N 0 0 770.977 6.206 1 30 KKEFRN C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NN(C(=S)Nc6ccccc6[N+](=O)[O-])c6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095614819 562786905 /nfs/dbraw/zinc/78/69/05/562786905.db2.gz LDSQLBBYINNMOM-RBJYPRFISA-N 0 0 785.024 11.869 1 30 KKEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O[C@@H]4C[C@H]5C(C)=C(OC)C(=O)[C@H]6[C@@]5(C)[C@@H](C[C@H]5[C@H](C)C=C(OC)C(=O)[C@@]56C)O4)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O ZINC000095615853 562787577 /nfs/dbraw/zinc/78/75/77/562787577.db2.gz GZFKSZFIIZCUML-AONZSCHBSA-N 0 0 762.937 6.267 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OCc4ccccc4)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000095616117 562787769 /nfs/dbraw/zinc/78/77/69/562787769.db2.gz BCYPDISTSZAMOQ-RMQURVPVSA-N 0 0 755.996 9.452 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)C=CC=Cc3ccc(O)c(O)c3)c(OC)c2)ccc1OC(=O)C=CC=Cc1ccc(O)c(O)c1 ZINC000095617156 562787897 /nfs/dbraw/zinc/78/78/97/562787897.db2.gz AZKIPTUIEXEFBU-XJARSEGGSA-N 0 0 744.749 7.131 1 30 KKEFRN OC[C@@H]1CC[C@@H]2O[C@H](CCc3ccc(C#CCc4ccccc4)cc3)[C@H](n3cc(-c4ccccc4)nn3)C[C@@H]2O1 ZINC000095796009 562789142 /nfs/dbraw/zinc/78/91/42/562789142.db2.gz DFCBVPDVCFFECU-KZBWDDFOSA-N 0 0 533.672 5.411 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O ZINC000096085773 562790377 /nfs/dbraw/zinc/79/03/77/562790377.db2.gz JUDSGWKIMNPKNH-XSFYONRBSA-N 0 0 570.808 5.665 1 30 in-vitro KKEFRN N#Cc1cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc2c1NCCc1ccccc1 ZINC000096176350 562792378 /nfs/dbraw/zinc/79/23/78/562792378.db2.gz CCSNBDKLLFXSHJ-UHFFFAOYSA-N 0 0 573.603 5.031 1 30 KKEFRN CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCN(C(=O)C(C)(C)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096177828 562792438 /nfs/dbraw/zinc/79/24/38/562792438.db2.gz GNFGMQJCVYXXRO-LOSJGSFVSA-N 0 0 660.631 5.355 1 30 KKEFRN Cc1ccc(/C=C2\CN(C(=O)[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3cc(Cl)ccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000096269748 562793007 /nfs/dbraw/zinc/79/30/07/562793007.db2.gz KPQUHTNSXKRNNN-HUPMBETNSA-N 0 0 592.139 6.167 1 30 KKEFRN CCOC(=O)c1cc(C(C)(C)C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N ZINC000096271595 562793834 /nfs/dbraw/zinc/79/38/34/562793834.db2.gz RBRDEWBRPQBVDG-UHFFFAOYSA-N 0 0 514.003 5.674 1 30 KKEFRN C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(C#N)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000096272250 562794055 /nfs/dbraw/zinc/79/40/55/562794055.db2.gz XYTSXLWNAAXFIS-WVGFPPCDSA-N 0 0 674.750 6.540 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCn2ccnc2)[C@@H]1O ZINC000096273212 562794486 /nfs/dbraw/zinc/79/44/86/562794486.db2.gz HGZNRYUCIVQPFT-CGYXFNIJSA-N 0 0 510.763 6.218 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000096284100 562795057 /nfs/dbraw/zinc/79/50/57/562795057.db2.gz JQJZNCUOABLNTK-GGBXHWPASA-N 0 0 665.135 5.828 1 30 KKEFRN CCOc1cc([C@@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C ZINC000096284588 562795217 /nfs/dbraw/zinc/79/52/17/562795217.db2.gz YRIAAWIYWKODTC-GDLZYMKVSA-N 0 0 611.742 5.713 1 30 KKEFRN O=C(C=Cc1ccccc1)N1C=CC(=O)[C@H](OC(=O)c2ccc(F)cc2C(F)(F)F)[C@H]1c1ccccc1 ZINC000096285657 562795849 /nfs/dbraw/zinc/79/58/49/562795849.db2.gz CQYQPVNKMGYLPV-OOBXCVKESA-N 0 0 509.455 5.750 1 30 KKEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1 ZINC000096900771 562797007 /nfs/dbraw/zinc/79/70/07/562797007.db2.gz FFSRBMPSPCZRMK-GWPHZUIASA-N 0 0 818.869 5.234 1 30 KKEFRN CCCCCCCCCCC(=O)O[C@H]1C[C@H](n2cc(C=CBr)c(=O)[nH]c2=O)O[C@@H]1CO[P@@]1(=O)OCc2cccc(C)c2O1 ZINC000096902995 562797766 /nfs/dbraw/zinc/79/77/66/562797766.db2.gz XLQYCUAWJYGBTC-QQEBXYEZSA-N 0 0 683.533 6.675 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[NH2+][C@H](C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000096903094 562797791 /nfs/dbraw/zinc/79/77/91/562797791.db2.gz DAEBOSMVRFDCEA-PTQCSMLUSA-N 0 0 737.964 5.052 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(N)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903255 562797882 /nfs/dbraw/zinc/79/78/82/562797882.db2.gz BHKNSSLLELUEIZ-TYFVDVEPSA-N 0 0 584.823 5.417 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cccc(OC)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903251 562797884 /nfs/dbraw/zinc/79/78/84/562797884.db2.gz BVDPJMGYXWQVAW-ROPYIXKYSA-N 0 0 599.834 5.843 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096903439 562797943 /nfs/dbraw/zinc/79/79/43/562797943.db2.gz SOIOSHBELCFZPN-WEZIXBNWSA-N 0 0 565.282 10.543 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CC[C@H]1OC1(C)C)C=C6)C2=O ZINC000096903845 562798045 /nfs/dbraw/zinc/79/80/45/562798045.db2.gz UONSIJYWYKPEDK-UEQGAANESA-N 0 0 672.815 6.842 1 30 KKEFRN C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F ZINC000096907026 562798971 /nfs/dbraw/zinc/79/89/71/562798971.db2.gz LUWPLFKJUGRHAB-LBPRGKRZSA-N 0 0 514.476 5.130 1 30 KKEFRN C[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F ZINC000096907025 562798994 /nfs/dbraw/zinc/79/89/94/562798994.db2.gz LUWPLFKJUGRHAB-GFCCVEGCSA-N 0 0 514.476 5.130 1 30 KKEFRN COc1cc(/C=C/C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096907932 562799268 /nfs/dbraw/zinc/79/92/68/562799268.db2.gz ILVUZDDEFMVFAO-UNZYHPAISA-N 0 0 614.654 6.622 1 30 KKEFRN CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(Cl)cc2Cl)CC1 ZINC000096914385 562800758 /nfs/dbraw/zinc/80/07/58/562800758.db2.gz RIXZEGVFFWJEIA-UHFFFAOYSA-N 0 0 512.484 5.478 1 30 KKEFRN COc1cc2c(cc1C)C(=O)C(Oc1cc3c(c4cc(OC)c(C)cc14)C=C(OC)C(=O)C3(C)C)=C1C2=CC(=O)C1(C)C ZINC000096914493 562800767 /nfs/dbraw/zinc/80/07/67/562800767.db2.gz GOAXONQUIUAYOC-UHFFFAOYSA-N 0 0 578.661 6.843 1 30 KKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)Cc1ccc(Br)cc1 ZINC000096914597 562800805 /nfs/dbraw/zinc/80/08/05/562800805.db2.gz HZDIKAWEIPUTQC-UHFFFAOYSA-O 0 0 563.578 8.640 1 30 KKEFRN CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C#N)cc1 ZINC000096915307 562800958 /nfs/dbraw/zinc/80/09/58/562800958.db2.gz FYFSVKPWVWBUMZ-LXANVCGNSA-N 0 0 515.613 6.029 1 30 KKEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)n1c2ccccc2c(/C=N/N2CCN(C)CC2)c1-c1ccccc1 ZINC000096917781 562801328 /nfs/dbraw/zinc/80/13/28/562801328.db2.gz QXWPFTKGGUFTQA-GZZLJNBRSA-N 0 0 551.716 5.346 1 30 KKEFRN C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000096922392 562801787 /nfs/dbraw/zinc/80/17/87/562801787.db2.gz DONYQPIDLOHRDV-WQDDMCBGSA-N 0 0 596.717 5.337 1 30 KKEFRN O=[N+]([O-])c1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922445 562801828 /nfs/dbraw/zinc/80/18/28/562801828.db2.gz SLYKLFCNIWFKFU-LUOAPIJWSA-N 0 0 550.348 5.002 1 30 KKEFRN C[C@H]1C[C@H]1N1c2c(F)cc(F)c(F)c2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O ZINC000096923521 562802101 /nfs/dbraw/zinc/80/21/01/562802101.db2.gz VWOQQYKJKNGLOO-JZWWGMDWSA-N 0 0 639.543 5.615 1 30 KKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(O[C@@H](C)C(=O)OCC)cc3)cc([C@H](C)CC)c2oc1=O ZINC000096924077 562802289 /nfs/dbraw/zinc/80/22/89/562802289.db2.gz JMYNQSRTVDDDBE-DUKJBESISA-N 0 0 520.578 5.710 1 30 KKEFRN CC(C)N1c2c(F)cc(F)cc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O ZINC000096927104 562802587 /nfs/dbraw/zinc/80/25/87/562802587.db2.gz WKDRSRIYMGRLJO-JWQCQUIFSA-N 0 0 609.542 5.476 1 30 KKEFRN O=C(C(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000096929281 562803033 /nfs/dbraw/zinc/80/30/33/562803033.db2.gz JQVFJKDAHJJSPL-BIDHLLRRSA-N 0 0 742.486 8.757 1 30 KKEFRN O=[N+]([O-])c1ccc(/N=C/c2c(-c3ccc(Cl)cc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 ZINC000096929947 562803175 /nfs/dbraw/zinc/80/31/75/562803175.db2.gz ZRTSANQZUNCIFG-RPPGKUMJSA-N 0 0 503.927 6.166 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]12 ZINC000096930202 562803196 /nfs/dbraw/zinc/80/31/96/562803196.db2.gz NUISOVSZKUUJHT-IOUMMYEUSA-N 0 0 564.859 7.410 1 30 KKEFRN 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](C(C)(C)[C@@H]3OC(C)=NN3C(C)=O)[C@]4(C)CC#N)[C@@H]2C1 ZINC000096931570 562803297 /nfs/dbraw/zinc/80/32/97/562803297.db2.gz NRORNQSEDCHCKZ-WMAXPNQHSA-N 0 0 593.809 6.798 1 30 KKEFRN CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=C(Cl)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(Cl)cc1 ZINC000096932659 562803465 /nfs/dbraw/zinc/80/34/65/562803465.db2.gz NXYXSCJGOBYQQL-LCPINBOZSA-N 0 0 525.520 7.480 1 30 KKEFRN CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccccc1 ZINC000096932987 562803513 /nfs/dbraw/zinc/80/35/13/562803513.db2.gz JDMIZWGROWRASS-BSYZOHBLSA-N 0 0 598.692 6.205 1 30 KKEFRN CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc(Cl)cc1 ZINC000096932988 562803546 /nfs/dbraw/zinc/80/35/46/562803546.db2.gz NXWZBGAGOZJUNZ-BSYZOHBLSA-N 0 0 667.582 7.512 1 30 KKEFRN O=C1c2ccccc2C(=O)C(N2CCCC2)=C1Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000096934161 562803785 /nfs/dbraw/zinc/80/37/85/562803785.db2.gz PPZRHJQXEKCFKN-UHFFFAOYSA-N 0 0 507.653 7.432 1 30 KKEFRN O=C1c2ccccc2C(=O)C(N2CCSCC2)=C1Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000096934160 562803791 /nfs/dbraw/zinc/80/37/91/562803791.db2.gz HISXGTHCPPRIDE-UHFFFAOYSA-N 0 0 539.720 7.385 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(F)c1 ZINC000096935424 562804096 /nfs/dbraw/zinc/80/40/96/562804096.db2.gz LTOLFFPTWQMBME-SSXXBGJTSA-N 0 0 631.751 7.551 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc2ccccc21 ZINC000096935436 562804130 /nfs/dbraw/zinc/80/41/30/562804130.db2.gz AZTJNSCICDFAFA-RIPYVVPDSA-N 0 0 663.821 8.565 1 30 KKEFRN N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)C(=O)c2ccccc2)c1-c1ccc(Cl)cc1 ZINC000103210642 562816690 /nfs/dbraw/zinc/81/66/90/562816690.db2.gz WLSVDWMKLQFHMC-UHFFFAOYSA-N 0 0 511.681 5.845 1 30 KKEFRN Cc1ccc(-n2cc(/C=N/n3c(=O)c4ccccc4nc3-c3ccccc3[N+](=O)[O-])c(-c3ccncc3)n2)cc1 ZINC000098083143 562805398 /nfs/dbraw/zinc/80/53/98/562805398.db2.gz WGLUELULWDFKHI-KCSSXMTESA-N 0 0 527.544 5.410 1 30 KKEFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2ccc(Cl)cc2)n1 ZINC000098083997 562805535 /nfs/dbraw/zinc/80/55/35/562805535.db2.gz XKZMQXORVLZBRI-NSKAYECMSA-N 0 0 582.908 5.936 1 30 KKEFRN C=CCn1c2ccc(OC)cc2cc([C@@H]2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)c1=O ZINC000098084997 562805743 /nfs/dbraw/zinc/80/57/43/562805743.db2.gz GGSQURZZMWVSGP-RUZDIDTESA-N 0 0 521.569 5.286 1 30 KKEFRN CCCCCCCCCCCCN1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000098085320 562805843 /nfs/dbraw/zinc/80/58/43/562805843.db2.gz VZRWNPJHXVDDHQ-BDSYYVIYSA-N 0 0 544.733 6.022 1 30 KKEFRN Cc1ccc(-c2cc(C(=O)[O-])c3ccccc3[n+]2C/C(=N/N=C2/N=C(c3ccc(N)cc3)CS2)c2ccccc2)cc1 ZINC000098085685 562805872 /nfs/dbraw/zinc/80/58/72/562805872.db2.gz UUFVWGJOYUEBMQ-GPFIVKHLSA-O 0 0 570.698 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CCc1cc(C2CCC2)c(-c2nc(COC)n[nH]2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150241326 562842985 /nfs/dbraw/zinc/84/29/85/562842985.db2.gz AUMMSWKMTZHLEG-UHFFFAOYSA-N 0 0 501.606 5.421 1 30 KKEFRN C=CCN1Cc2c(NC(=S)Nc3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@@H]1c1ccc(OC)cc1 ZINC000150522955 562843565 /nfs/dbraw/zinc/84/35/65/562843565.db2.gz UWGFLUJBDPFGLU-SANMLTNESA-N 0 0 668.519 8.850 1 30 KKEFRN CC[NH+](CCCCCCNC1=C(Br)C(=O)C(NCCCCCC[N@@H+](CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC ZINC000150541851 562844235 /nfs/dbraw/zinc/84/42/35/562844235.db2.gz UNBNSDOHDINFJF-UHFFFAOYSA-N 0 0 790.682 7.713 1 30 KKEFRN O=C(CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000150549484 562844531 /nfs/dbraw/zinc/84/45/31/562844531.db2.gz GOEMNGBFULLQHW-AXUCMBSASA-N 0 0 756.513 9.147 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCCC3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150550701 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CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 ZINC000165344873 562850126 /nfs/dbraw/zinc/85/01/26/562850126.db2.gz KVORRTDSYNMAIY-NSJVFKKDSA-N 0 0 689.657 6.678 1 30 KKEFRN CCCCCCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O ZINC000169291817 562851961 /nfs/dbraw/zinc/85/19/61/562851961.db2.gz QFWVGKDFYOXTQO-NKYDMENDSA-N 0 0 757.926 5.909 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OC6CCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297780 562852552 /nfs/dbraw/zinc/85/25/52/562852552.db2.gz XVYPJMUZAMQABW-PWDIRJRESA-N 0 0 611.820 7.062 1 30 KKEFRN CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/O[C@@H]6C=CCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297784 562852562 /nfs/dbraw/zinc/85/25/62/562852562.db2.gz OCEAZIGNHSBUJM-MUVAXMIHSA-N 0 0 623.831 7.228 1 30 KKEFRN CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccc(I)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169302555 562853123 /nfs/dbraw/zinc/85/31/23/562853123.db2.gz DOFWKUFIBHNKLP-BDVCAQFBSA-N 0 0 558.456 6.084 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCCOCCCC)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000169304213 562853303 /nfs/dbraw/zinc/85/33/03/562853303.db2.gz QCDDGJGCCYYXEA-RLWHUKFPSA-N 0 0 576.819 5.785 3 30 KKEFRN COc1cccc(CNC(=O)c2cc3c(c(-c4cccc(-c5ccc(C#N)cc5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000169305378 562853426 /nfs/dbraw/zinc/85/34/26/562853426.db2.gz PAVPSZKVOXNNCU-JCFUSDQVSA-N 0 0 608.764 5.927 1 30 KKEFRN CC(C)Cc1ccc([C@@H](C)C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1 ZINC000169306990 562853704 /nfs/dbraw/zinc/85/37/04/562853704.db2.gz HRJWWFKNSOYHCW-FMKOJJNQSA-N 0 0 539.676 5.795 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2cccc(Cl)c2)cc1 ZINC000169309609 562854370 /nfs/dbraw/zinc/85/43/70/562854370.db2.gz FDWOLTHUFQZGIU-DARPEHSRSA-N 0 0 654.598 9.102 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2)cc1 ZINC000169309604 562854386 /nfs/dbraw/zinc/85/43/86/562854386.db2.gz BLXYPAPOSRJMOO-WJTDDFOZSA-N 0 0 620.153 8.448 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Cl)cc2)cc1 ZINC000169309602 562854396 /nfs/dbraw/zinc/85/43/96/562854396.db2.gz VCGFCBSSJGICRB-UHFFFAOYSA-N 0 0 600.550 8.924 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2)cc1 ZINC000169309593 562854417 /nfs/dbraw/zinc/85/44/17/562854417.db2.gz YDTRHFABVNPHPT-UHFFFAOYSA-N 0 0 566.105 8.271 1 30 KKEFRN Clc1ccc2c(c1)nccc2NCCN=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000169309933 562854506 /nfs/dbraw/zinc/85/45/06/562854506.db2.gz WYUUDUMFRDYXHS-UHFFFAOYSA-N 0 0 576.915 8.789 1 30 KKEFRN Clc1cccc(NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309937 562854518 /nfs/dbraw/zinc/85/45/18/562854518.db2.gz OTPSPPMNHMIGDM-UHFFFAOYSA-N 0 0 625.387 9.832 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309963 562854571 /nfs/dbraw/zinc/85/45/71/562854571.db2.gz IKJKKIWJOFPUNM-DARPEHSRSA-N 0 0 654.598 9.102 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000169310641 562854914 /nfs/dbraw/zinc/85/49/14/562854914.db2.gz GMPIBQYTFFEVKY-XMMPIXPASA-N 0 0 532.044 5.210 1 30 KKEFRN COc1cc(/C=C/c2ccc(C(F)(F)C(F)F)cc2)ccc1/C=C/c1ccc(C(F)(F)C(F)F)cc1 ZINC000169311147 562855024 /nfs/dbraw/zinc/85/50/24/562855024.db2.gz ZTASQUFDNVHDEO-KHVHPYDTSA-N 0 0 512.440 8.750 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)c2c1C=CC(C)(C)O2 ZINC000169311475 562855136 /nfs/dbraw/zinc/85/51/36/562855136.db2.gz SJOCHNJXOAABQM-GXDHUFHOSA-N 0 0 528.446 7.541 1 30 KKEFRN O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2Cl)cc1)NO ZINC000169311363 562855158 /nfs/dbraw/zinc/85/51/58/562855158.db2.gz OMBDSUQCNGRLLH-BESKYLIDSA-N 0 0 524.404 5.413 1 30 KKEFRN Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cc1 ZINC000169312870 562855437 /nfs/dbraw/zinc/85/54/37/562855437.db2.gz UNSGBMWVRCCEJL-JIMGHXBBSA-N 0 0 590.790 5.384 1 30 KKEFRN N#Cc1ccc(COC[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@H](COCc2ccc(C#N)cc2)OCc2ccccc2)cc1 ZINC000169314295 562855730 /nfs/dbraw/zinc/85/57/30/562855730.db2.gz WOTZXYHAHUANKS-WLPVSNDTSA-N 0 0 592.692 5.056 1 30 KKEFRN CCO[C@]12C[C@H](OC(=O)N1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)CC(=O)N(C)c1cc(cc(OC)c1Cl)C/C(C)=C/C=C/[C@H]2OC ZINC000169317854 562856042 /nfs/dbraw/zinc/85/60/42/562856042.db2.gz BISHVKZDDBAUQN-DSQWIZDKSA-N 0 0 748.314 5.215 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000169318140 562856079 /nfs/dbraw/zinc/85/60/79/562856079.db2.gz IGJUBSQVEFLKIU-NHCUHLMSSA-N 0 0 533.415 6.593 1 30 KKEFRN CCCCCCCCN(C)/C=N/c1ccc2c(c1)C(=O)c1ccc(/N=C/N(C)CCCCCCCC)cc1C2=O ZINC000169319745 562856294 /nfs/dbraw/zinc/85/62/94/562856294.db2.gz NPFQLMBCJKQASB-DKKRNIPZSA-N 0 0 544.784 8.366 1 30 KKEFRN COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC ZINC000169321499 562856663 /nfs/dbraw/zinc/85/66/63/562856663.db2.gz XZXTZWMCDWMUFR-HTXNQAPBSA-N 0 0 528.608 6.290 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O ZINC000169321513 562856693 /nfs/dbraw/zinc/85/66/93/562856693.db2.gz GKQNNZZWSBBNRS-KNTRCKAVSA-N 0 0 529.596 7.063 1 30 KKEFRN C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cc1 ZINC000169324331 562857299 /nfs/dbraw/zinc/85/72/99/562857299.db2.gz DGEWUSNDDNEYDE-UHFFFAOYSA-N 0 0 586.649 5.447 1 30 KKEFRN CN(C)/C(=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\c3ccc(Cl)cc3)N(C)C)cc1C2=O)c1ccc(Cl)cc1 ZINC000169324854 562857523 /nfs/dbraw/zinc/85/75/23/562857523.db2.gz JHKAQHUNKTZJEX-QUTRQNJUSA-N 0 0 569.492 7.049 1 30 KKEFRN CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)Cc1cn(CCCCCCCCCC2=C[C@H](C)OC2=O)nn1 ZINC000169329164 562858458 /nfs/dbraw/zinc/85/84/58/562858458.db2.gz VPADSZJZPDCBQE-MHDHXZMLSA-N 0 0 593.850 6.099 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342503 562861050 /nfs/dbraw/zinc/86/10/50/562861050.db2.gz ACJVXNYZOOFAEB-PGFYKJRFSA-N 0 0 534.052 5.471 1 30 KKEFRN COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000169346377 562861778 /nfs/dbraw/zinc/86/17/78/562861778.db2.gz JZCJKHQLMFOQAV-QCPYDNSOSA-N 0 0 620.742 8.345 1 30 KKEFRN CCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nn(CC)c(=O)n21 ZINC000169346549 562861786 /nfs/dbraw/zinc/86/17/86/562861786.db2.gz XJYCJEYAOBAVAG-UHFFFAOYSA-N 0 0 578.982 5.561 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O ZINC000169349421 562862511 /nfs/dbraw/zinc/86/25/11/562862511.db2.gz LEKHCXIJMKPRPS-DEOSSOPVSA-N 0 0 576.384 7.253 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H](N)CC(=O)OCc5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000169350668 562862855 /nfs/dbraw/zinc/86/28/55/562862855.db2.gz UUUWWGUYRAWBRB-HPPZXAQFSA-N 0 0 689.934 7.513 1 30 KKEFRN CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2cscn2)=N1)C(C)C ZINC000169353893 562863584 /nfs/dbraw/zinc/86/35/84/562863584.db2.gz VPCCYACKEKRLCA-SAYVGIAESA-N 0 0 553.816 5.646 1 30 KKEFRN CC[C@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCOCC1 ZINC000169356778 562863877 /nfs/dbraw/zinc/86/38/77/562863877.db2.gz WRDVSZUAKIKUPE-SIKLNZKXSA-N 0 0 651.534 5.913 1 30 KKEFRN C[C@]1(c2ccccc2)CC(=O)C([C@@H]2C[C@@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169359358 562864062 /nfs/dbraw/zinc/86/40/62/562864062.db2.gz BOKGXPIFERMENI-XYJTYJFBSA-N 0 0 565.507 8.604 1 30 KKEFRN C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000169360549 562864146 /nfs/dbraw/zinc/86/41/46/562864146.db2.gz PZQYHDLWEHJYEA-JDXGNMNLSA-N 0 0 602.794 5.298 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CC(=O)OC(C)(C)C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000169363436 562864330 /nfs/dbraw/zinc/86/43/30/562864330.db2.gz ACTQTDIAWFICDI-GBXCKJPGSA-N 0 0 710.598 7.422 1 30 KKEFRN Cn1c2cc(N3CC[C@@H](F)C3)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c1Cl ZINC000169701058 562867930 /nfs/dbraw/zinc/86/79/30/562867930.db2.gz XYMVJKWTZLPYNB-QGZVFWFLSA-N 0 0 749.515 8.528 1 30 KKEFRN N#Cc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn32)c1 ZINC000169704745 562869125 /nfs/dbraw/zinc/86/91/25/562869125.db2.gz YTDZNWZGUHQNSK-UHFFFAOYSA-N 0 0 505.382 5.033 1 30 KKEFRN COc1cc(C#N)ccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705410 562869321 /nfs/dbraw/zinc/86/93/21/562869321.db2.gz WLIKZKKQRBMQQT-SANMLTNESA-N 0 0 531.443 7.376 1 30 KKEFRN COc1ncc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705610 562869510 /nfs/dbraw/zinc/86/95/10/562869510.db2.gz WRZQSDMOYZKSGB-VWLOTQADSA-N 0 0 540.986 6.015 1 30 KKEFRN COc1ncc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705607 562869521 /nfs/dbraw/zinc/86/95/21/562869521.db2.gz RZQOJXJIASBDHI-AREMUKBSSA-N 0 0 537.023 6.184 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705614 562869530 /nfs/dbraw/zinc/86/95/30/562869530.db2.gz JSRNNPIFXLIKLR-SANMLTNESA-N 0 0 540.986 6.015 1 30 KKEFRN COc1ccccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1C)N(c1cccc(Cl)c1F)C2=O ZINC000169705683 562869580 /nfs/dbraw/zinc/86/95/80/562869580.db2.gz ACCLSHZNFVKRDJ-AREMUKBSSA-N 0 0 514.988 6.862 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705771 562869654 /nfs/dbraw/zinc/86/96/54/562869654.db2.gz ZZPSXZGTKBOVMU-AREMUKBSSA-N 0 0 540.986 6.015 1 30 KKEFRN C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)[C@@]3(c4ncc(Br)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F ZINC000169705931 562869774 /nfs/dbraw/zinc/86/97/74/562869774.db2.gz ZLUMYEPDTRVKBR-GWSNYWHRSA-N 0 0 823.060 5.418 1 30 KKEFRN Cc1ccc(Cl)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709052 562870339 /nfs/dbraw/zinc/87/03/39/562870339.db2.gz CANIDKSMMZSUQO-KMDXXIMOSA-N 0 0 607.900 9.769 1 30 KKEFRN COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2cc(C#Cc3cc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4s3)ccc2[nH]1)C(C)C ZINC000199853312 562873167 /nfs/dbraw/zinc/87/31/67/562873167.db2.gz BKADZKOYIRCVNK-DCYDZRBTSA-N 0 0 744.919 5.481 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000201511488 562873501 /nfs/dbraw/zinc/87/35/01/562873501.db2.gz LOAUOKWVGGODSI-ODTCIBSJSA-N 0 0 578.153 6.250 1 30 KKEFRN CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1 ZINC000203336772 562873967 /nfs/dbraw/zinc/87/39/67/562873967.db2.gz WXIRSECPLCRIQE-UHFFFAOYSA-N 0 0 606.047 7.121 1 30 KKEFRN COCCOCCOCCOC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000204972851 562874661 /nfs/dbraw/zinc/87/46/61/562874661.db2.gz JJVQHNMPMNBSOH-ABYKZNCSSA-N 0 0 836.713 7.188 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)[C@H](C)c4ccc5cc(OC)ccc5c4)cc32)c1 ZINC000205428589 562875329 /nfs/dbraw/zinc/87/53/29/562875329.db2.gz FCUPZXXXTPVLIG-HSZRJFAPSA-N 0 0 591.664 6.267 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)[C@@H](C)c4ccc(CC(C)C)cc4)c(OCCOC)cc32)c1 ZINC000205433266 562875350 /nfs/dbraw/zinc/87/53/50/562875350.db2.gz AALSIMHTWOFTTB-DEOSSOPVSA-N 0 0 567.686 6.304 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc54)cc32)c1 ZINC000205431424 562875353 /nfs/dbraw/zinc/87/53/53/562875353.db2.gz 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HVLXXQDJGPKVMK-WYHDYUTGSA-N 0 0 569.786 6.697 1 30 endogenous,in-man KKEFRN CC[C@@H](C)[C@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351611 571851080 /nfs/dbraw/zinc/85/10/80/571851080.db2.gz YDFMRHVTUVJMHS-BFCMDLCQSA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H](O)CC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000085568028 574411135 /nfs/dbraw/zinc/41/11/35/574411135.db2.gz QNZZRCYICVHHEE-MTJZSDOLSA-N 0 0 552.887 11.743 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(/C)C#CC1=C(C)C(=O)[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C ZINC000100781335 574412286 /nfs/dbraw/zinc/41/22/86/574412286.db2.gz BZQRJBLJDFPOBX-QIGWESGCSA-N 0 0 594.836 8.353 1 30 endogenous,in-man KKEFRN CCCCCCC[C@H](O)[C@@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781648 574412359 /nfs/dbraw/zinc/41/23/59/574412359.db2.gz WYLPUBYVBIPLKH-OJQQRMFOSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN 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)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000261499380 574413100 /nfs/dbraw/zinc/41/31/00/574413100.db2.gz YTPWZBXRZAQHQB-YTQRKGIRSA-N 0 0 661.844 5.900 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCCCOCCOCCO[P@@](=O)([O-])OCC[N+]1(C)CCCC1 ZINC000042921507 717128065 /nfs/dbraw/zinc/12/80/65/717128065.db2.gz PZQCIMODLNONHB-UHFFFAOYSA-O 0 0 550.782 7.655 1 30 KKEFRN CCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000085626645 717137013 /nfs/dbraw/zinc/13/70/13/717137013.db2.gz LPMGFNAQZPADDZ-FJIRUFBNSA-O 0 0 508.657 5.378 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](COC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188836 717145505 /nfs/dbraw/zinc/14/55/05/717145505.db2.gz CKGYHPCQZHSHKS-XMMPIXPASA-O 0 0 510.673 5.866 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102190275 717145521 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COc1ccc([C@@](C#N)(CCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273093 561777554 /nfs/dbraw/zinc/77/75/54/561777554.db2.gz SIHGUEMTKSDVOP-PMERELPUSA-N 0 0 518.679 5.989 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000026403612 561789026 /nfs/dbraw/zinc/78/90/26/561789026.db2.gz UKDMDCIRQTXGLS-FZKSGLCVSA-N 0 0 558.766 7.010 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=C(Br)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000026404259 561789355 /nfs/dbraw/zinc/78/93/55/561789355.db2.gz IIXOYJWSDYPJCP-BBGWALPCSA-N 0 0 529.563 5.709 1 30 KKEFRN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000056861395 554351036 /nfs/dbraw/zinc/35/10/36/554351036.db2.gz AXESYCSCGBQJBL-SZPBEECKSA-N 0 0 622.879 5.034 1 30 KKEFRN CC(C)(C)c1ccc(-c2ccccc2)cc1NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026577249 561801176 /nfs/dbraw/zinc/80/11/76/561801176.db2.gz YCLGPSTWDAETKY-AZSMCSFFSA-N 0 0 524.749 7.505 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577580 561801908 /nfs/dbraw/zinc/80/19/08/561801908.db2.gz IZGYHBDHYFMBAQ-XWGMSIGLSA-N 0 0 613.554 8.127 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2Cl)CC1 ZINC000026577900 561802503 /nfs/dbraw/zinc/80/25/03/561802503.db2.gz VJYZIBSNSBDTJT-REGWNKRMSA-N 0 0 501.498 6.014 1 30 KKEFRN CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)Nc5c(C(F)(F)F)cccc5C(F)(F)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026578361 561803150 /nfs/dbraw/zinc/80/31/50/561803150.db2.gz NHMZOHFSSLVUJN-XNCZNBJQSA-N 0 0 542.564 6.968 1 30 KKEFRN CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC[C@@H]3[C@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)cc1 ZINC000026578899 561803884 /nfs/dbraw/zinc/80/38/84/561803884.db2.gz SAJDFWWOBZTXQE-DEGXTWKPSA-N 0 0 592.746 8.523 1 30 KKEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000026664033 561810900 /nfs/dbraw/zinc/81/09/00/561810900.db2.gz RDKGWOCOLMOGRF-DFVHPHDMSA-N 0 0 606.712 5.014 1 30 KKEFRN O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21)c1cccc(I)c1 ZINC000026716580 561814216 /nfs/dbraw/zinc/81/42/16/561814216.db2.gz USMWYBNSYYRRNA-UHFFFAOYSA-N 0 0 515.698 5.432 1 30 KKEFRN CCN(CC)c1ccc(C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 ZINC000026718406 561814721 /nfs/dbraw/zinc/81/47/21/561814721.db2.gz XGQHWFJOIPWTPS-NQIMDJOHSA-N 0 0 697.877 5.091 1 30 KKEFRN O=C(CN(Cc1ccccc1)C(=O)CN(CC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO ZINC000026718974 561814802 /nfs/dbraw/zinc/81/48/02/561814802.db2.gz JJAIMBOXMQASFF-UHFFFAOYSA-N 0 0 544.652 5.427 1 30 KKEFRN O=C1c2c(O)ccc(Cl)c2C(=O)C(Sc2cccc3ccccc32)=C1Sc1cccc2ccccc21 ZINC000026731935 561816771 /nfs/dbraw/zinc/81/67/71/561816771.db2.gz VBPVUXPPJUQORU-UHFFFAOYSA-N 0 0 525.050 8.527 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2[C@H](O)[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026826496 561821996 /nfs/dbraw/zinc/82/19/96/561821996.db2.gz PGURRWRAZQDMEZ-UZJZKKKOSA-N 0 0 530.746 5.382 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2[C@H](O)[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026826500 561822039 /nfs/dbraw/zinc/82/20/39/561822039.db2.gz PGURRWRAZQDMEZ-CPBGIUOHSA-N 0 0 530.746 5.382 1 30 KKEFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1 ZINC000026845268 561826376 /nfs/dbraw/zinc/82/63/76/561826376.db2.gz GANKFCOOGASGPI-CONSDPRKSA-N 0 0 559.670 5.094 1 30 KKEFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027082221 561835275 /nfs/dbraw/zinc/83/52/75/561835275.db2.gz RHJRWDUJIKPFRW-GZXGWUJQSA-N 0 0 664.851 5.236 1 30 KKEFRN C=CCN(CC=C)C(=O)c1cccc([C@@H](CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1 ZINC000026968326 561830188 /nfs/dbraw/zinc/83/01/88/561830188.db2.gz NOEIGZVDWSYMKG-XZWHSSHBSA-N 0 0 572.746 6.104 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NC6CC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026971584 561830442 /nfs/dbraw/zinc/83/04/42/561830442.db2.gz DOBYIOVYOACSOF-IREBYWSLSA-N 0 0 509.775 6.607 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026972574 561830530 /nfs/dbraw/zinc/83/05/30/561830530.db2.gz ZQGAWSIJIWWSSR-NKJSKVMXSA-N 0 0 555.844 6.607 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026972586 561830595 /nfs/dbraw/zinc/83/05/95/561830595.db2.gz ZQGAWSIJIWWSSR-JOKULHESSA-N 0 0 555.844 6.607 1 30 KKEFRN Cc1ncc(CN(Cc2ccc(C#N)cc2)c2ccc(S(=O)(=O)c3ccccc3)cc2)n1Cc1ccc(C#N)cc1 ZINC000026972885 561830599 /nfs/dbraw/zinc/83/05/99/561830599.db2.gz JKHCIHSDGLSQJC-UHFFFAOYSA-N 0 0 557.679 6.023 1 30 KKEFRN [N-]=[N+]=Nc1cc(I)cc(CN2C(=O)CN(N=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1 ZINC000026975461 561830866 /nfs/dbraw/zinc/83/08/66/561830866.db2.gz ISWGREPYHLFWTN-YSURURNPSA-N 0 0 571.291 5.200 1 30 KKEFRN CCOC(=O)[C@H](C)NC(=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 ZINC000026975603 561830901 /nfs/dbraw/zinc/83/09/01/561830901.db2.gz UJVNSQMKNOBVAB-QMVRANODSA-N 0 0 569.827 6.396 1 30 KKEFRN CCOC(=O)[C@H](C)NC(=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@]43C)[C@@H]2C1 ZINC000026975618 561830936 /nfs/dbraw/zinc/83/09/36/561830936.db2.gz UJVNSQMKNOBVAB-CRDLERRSSA-N 0 0 569.827 6.396 1 30 KKEFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)/C=C/C(=O)c1ccccc1 ZINC000026977712 561831033 /nfs/dbraw/zinc/83/10/33/561831033.db2.gz XMGWJYDTCCKDFD-DDCWDQMLSA-N 0 0 545.720 6.383 1 30 KKEFRN CCCCCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c(O)c(O)c3C(C)C)c2OC(=O)CCCCC)c(C)cc2c1c(C#N)c(O)c(O)c2C(C)C ZINC000026982613 561831515 /nfs/dbraw/zinc/83/15/15/561831515.db2.gz LUHAFWILRFNNHR-UHFFFAOYSA-N 0 0 708.852 10.061 1 30 KKEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2ccc(-c4ccccc4)cc2)c1C3 ZINC000026985269 561831887 /nfs/dbraw/zinc/83/18/87/561831887.db2.gz AEUGHBRCZAILQB-WLPRGWHKSA-N 0 0 557.606 5.297 1 30 KKEFRN C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCCCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccccc2)[C@H](C)COC1=O ZINC000026987133 561832139 /nfs/dbraw/zinc/83/21/39/561832139.db2.gz SXEATOBBNRUNMP-DNRMCGCESA-N 0 0 651.841 6.189 1 30 KKEFRN COC(=O)C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O ZINC000027082851 561835463 /nfs/dbraw/zinc/83/54/63/561835463.db2.gz LJBCYYQGDLROFE-HODIYINGSA-N 0 0 538.725 6.028 1 30 KKEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1 ZINC000026996477 561833385 /nfs/dbraw/zinc/83/33/85/561833385.db2.gz PRFGBMPAHOMAKL-RHNUXINZSA-N 0 0 643.784 6.288 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(NC(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c1 ZINC000027090703 561837155 /nfs/dbraw/zinc/83/71/55/561837155.db2.gz RRSDEWSSFRFCCZ-DMWOOITHSA-N 0 0 569.687 5.827 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)c2ccn3c2CS[C@H]3c2cccnc2)cc1)c1cccnc1 ZINC000027090790 561837176 /nfs/dbraw/zinc/83/71/76/561837176.db2.gz VAAQHABPAWDFMS-HRJOHQDISA-N 0 0 569.687 5.827 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCSC)C(=O)OC)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 ZINC000027103726 561839400 /nfs/dbraw/zinc/83/94/00/561839400.db2.gz LIXPZQPWEDKSAT-LHKFMJDBSA-N 0 0 599.922 7.624 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2cccc(Cl)c2)c1 ZINC000027312390 561850874 /nfs/dbraw/zinc/85/08/74/561850874.db2.gz JQBMSMWRNHYILW-WJOKGBTCSA-N 0 0 614.920 7.463 1 30 KKEFRN NC(=NC(=O)OCC(Cl)(Cl)Cl)c1ccc(-c2ccc(-c3ccc(C(N)=NC(=O)OCC(Cl)(Cl)Cl)cc3)o2)cc1 ZINC000027318848 561852163 /nfs/dbraw/zinc/85/21/63/561852163.db2.gz HIOHSQMIUUKQHM-UHFFFAOYSA-N 0 0 655.149 7.038 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Cl)c1 ZINC000027319928 561852441 /nfs/dbraw/zinc/85/24/41/561852441.db2.gz VRUYMJKZIKNSKH-RUZDIDTESA-N 0 0 553.928 5.387 1 30 KKEFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)Nc1ccccc1NC(=O)CCCC[C@@H](S)CCS)O2 ZINC000027424950 561858289 /nfs/dbraw/zinc/85/82/89/561858289.db2.gz IUHNNPGWGWCELB-PIIWDFAUSA-N 0 0 530.756 6.157 1 30 KKEFRN C[C@@H](O[C@H]1OCCN(Cc2n[nH]nc2CN2CCCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027424617 561858302 /nfs/dbraw/zinc/85/83/02/561858302.db2.gz QZCMEGCLHDHJRZ-CXAHNHKCSA-N 0 0 601.567 6.255 1 30 KKEFRN 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561959307 /nfs/dbraw/zinc/95/93/07/561959307.db2.gz CVGKRCDLVKMYEG-UHFFFAOYSA-N 0 0 623.540 7.632 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@]3(OCc4ccccc4)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(=O)CCc4ccc(O)c(OC)c4)=C[C@H]3[C@H]1OCO2 ZINC000028817278 561964671 /nfs/dbraw/zinc/96/46/71/561964671.db2.gz GCBQDCJPEXCORM-YFCLQSEZSA-N 0 0 644.761 5.382 1 30 KKEFRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000028824572 561969763 /nfs/dbraw/zinc/96/97/63/561969763.db2.gz UJBWRGSHGTTWGX-DEOSSOPVSA-N 0 0 522.395 5.287 1 30 KKEFRN Cc1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1C ZINC000028865338 561973357 /nfs/dbraw/zinc/97/33/57/561973357.db2.gz HOHFDMFIBUNRJR-CWFIZUIMSA-N 0 0 566.570 5.193 1 30 KKEFRN C=C1C(=O)C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OCc3ccccc3)ccc(OCc3ccccc3)c2c1 ZINC000028869996 561974015 /nfs/dbraw/zinc/97/40/15/561974015.db2.gz KWTNLJWUQLTTNI-HSOJPDFISA-N 0 0 616.798 9.061 1 30 KKEFRN 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PYJYSZJNKRTPIY-UMSFTDKQSA-N 0 0 594.785 5.409 1 30 KKEFRN COc1cccc(CO[C@@H](CCCCCC(=O)NO)C(=O)N(Cc2cccc(OC)c2)c2ccccc2)c1 ZINC000028956712 561983203 /nfs/dbraw/zinc/98/32/03/561983203.db2.gz GQYGFAUYQDPLCF-NDEPHWFRSA-N 0 0 520.626 5.278 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)[C@H](O)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961882 561984396 /nfs/dbraw/zinc/98/43/96/561984396.db2.gz ZJWBQCXHIYFPJZ-DMYVIFQKSA-N 0 0 517.441 5.627 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)[C@H](C)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961802 561984419 /nfs/dbraw/zinc/98/44/19/561984419.db2.gz ADVMQYYUVBVGSB-YGLBXXIRSA-N 0 0 515.469 6.902 1 30 KKEFRN CC(=O)N1CCN(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000028961692 561984458 /nfs/dbraw/zinc/98/44/58/561984458.db2.gz NBMRLKJWYTZCGO-QQTNTEGQSA-N 0 0 575.525 5.693 1 30 KKEFRN 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C=C(C)[C@H]1C(=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 ZINC000029245277 562010617 /nfs/dbraw/zinc/01/06/17/562010617.db2.gz WLIXAOOKUXRJKK-KDLCEQQKSA-N 0 0 667.887 7.715 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029307014 562011812 /nfs/dbraw/zinc/01/18/12/562011812.db2.gz IQUYXMGSQWKEPZ-OTANHMFQSA-N 0 0 667.887 7.715 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[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 ZINC000029309662 562011935 /nfs/dbraw/zinc/01/19/35/562011935.db2.gz ZGDUQPIJNZFOSU-QWMLRDJCSA-N 0 0 651.888 8.131 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029317565 562012628 /nfs/dbraw/zinc/01/26/28/562012628.db2.gz SMIVUCWCHVDDNF-YSPYPSGBSA-N 0 0 728.974 8.469 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319383 562012938 /nfs/dbraw/zinc/01/29/38/562012938.db2.gz CCKVLAJDRSTYTD-HUTPAALHSA-N 0 0 680.930 7.631 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012944 /nfs/dbraw/zinc/01/29/44/562012944.db2.gz DZZFECWWEATTLL-WGVUKQEXSA-N 0 0 743.001 8.859 1 30 KKEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@H](C)[C@@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000029338716 562014792 /nfs/dbraw/zinc/01/47/92/562014792.db2.gz OLBKUXNDAXKWQK-RKLXTUCUSA-N 0 0 608.728 5.260 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000029403568 562020331 /nfs/dbraw/zinc/02/03/31/562020331.db2.gz BJLPCYIQJORTAO-ATCKYGBQSA-N 0 0 544.570 6.082 1 30 KKEFRN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393721 562018041 /nfs/dbraw/zinc/01/80/41/562018041.db2.gz GAXMDQOFIOCLAS-MGNXQBIESA-N 0 0 554.656 7.672 1 30 KKEFRN CCCCCCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1 ZINC000029398979 562019335 /nfs/dbraw/zinc/01/93/35/562019335.db2.gz VRWLNTOBFTUZNE-UHFFFAOYSA-N 0 0 505.750 5.890 1 30 KKEFRN COC1(CC2CCCCC2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464824 562023942 /nfs/dbraw/zinc/02/39/42/562023942.db2.gz DCSVWHMROUAKRB-WJOKGBTCSA-N 0 0 737.989 7.769 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464859 562023973 /nfs/dbraw/zinc/02/39/73/562023973.db2.gz ICIOZGCFQLUXKY-WJOKGBTCSA-N 0 0 734.344 8.150 1 30 KKEFRN COc1ccccc1C=C1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464868 562023989 /nfs/dbraw/zinc/02/39/89/562023989.db2.gz CIJSMGMCSXMSIU-WJOKGBTCSA-N 0 0 729.925 7.505 1 30 KKEFRN CC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c(O)c(O)c3C(C)C)c2OC(C)=O)c(C)cc2c1c(C#N)c(O)c(O)c2C(C)C ZINC000029475093 562026256 /nfs/dbraw/zinc/02/62/56/562026256.db2.gz PJGMFCLYZJAAEP-UHFFFAOYSA-N 0 0 596.636 6.940 1 30 KKEFRN NS(=O)(=O)c1ccc(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034718054 562040282 /nfs/dbraw/zinc/04/02/82/562040282.db2.gz MTZMWJBQGHZLAD-UHFFFAOYSA-N 0 0 647.303 5.429 1 30 KKEFRN O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO ZINC000034801795 562041499 /nfs/dbraw/zinc/04/14/99/562041499.db2.gz GHHVNOZFZMDYFQ-UHFFFAOYSA-N 0 0 707.315 5.199 1 30 KKEFRN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC2(C=Cc3ccccc32)CC1)[N-]S(=O)(=O)C(F)(F)F ZINC000034804336 562043193 /nfs/dbraw/zinc/04/31/93/562043193.db2.gz PEGBWCNPSOYCQX-QFIPXVFZSA-N 0 0 643.572 5.599 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[NH+]1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000036176046 562049183 /nfs/dbraw/zinc/04/91/83/562049183.db2.gz ORLPULOZISVXAZ-UHFFFAOYSA-N 0 0 512.783 7.821 1 30 KKEFRN CCCCCCCCCCC#C[C@@H]([NH3+])c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1 ZINC000036178619 562049798 /nfs/dbraw/zinc/04/97/98/562049798.db2.gz UFBLKYIDZFRLPR-MGBGTMOVSA-N 0 0 607.882 9.464 1 30 KKEFRN C[C@@H](c1cc[n+]([O-])cc1)[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268712 562052712 /nfs/dbraw/zinc/05/27/12/562052712.db2.gz ODBDVZDFRNCOCN-RBZFPXEDSA-N 0 0 587.410 6.771 1 30 KKEFRN COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCC1CCCCC1 ZINC000036284552 562053127 /nfs/dbraw/zinc/05/31/27/562053127.db2.gz ZNERUUVCIGVPQE-UHFFFAOYSA-N 0 0 504.444 5.397 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1 ZINC000036331262 562056426 /nfs/dbraw/zinc/05/64/26/562056426.db2.gz IALQOANZLGCWAY-RUZDIDTESA-N 0 0 516.517 7.420 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2c(Cl)cccc2Cl)c2ccccc2)n1 ZINC000036331337 562056451 /nfs/dbraw/zinc/05/64/51/562056451.db2.gz VHWHCDUZTFYYBW-VWLOTQADSA-N 0 0 516.517 7.420 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1 ZINC000036331340 562056453 /nfs/dbraw/zinc/05/64/53/562056453.db2.gz HHVOCSMHQKWERV-WJOKGBTCSA-N 0 0 531.789 8.360 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2c(Cl)cccc2Cl)c2ccccc2)n1 ZINC000036331335 562056469 /nfs/dbraw/zinc/05/64/69/562056469.db2.gz VHWHCDUZTFYYBW-RUZDIDTESA-N 0 0 516.517 7.420 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000036288954 562054771 /nfs/dbraw/zinc/05/47/71/562054771.db2.gz ZFMJBCDUMLVZJM-VUFVRDRTSA-N 0 0 600.888 5.453 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Oc1ccccc1 ZINC000036331434 562056523 /nfs/dbraw/zinc/05/65/23/562056523.db2.gz WHNYLEOFQIQPSS-UHFFFAOYSA-N 0 0 555.788 9.478 1 30 KKEFRN C[C@@H](O[C@H]1CCn2c(n[nH]c2=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324194 562055372 /nfs/dbraw/zinc/05/53/72/562055372.db2.gz ZWDMWDRBUJRBNX-DPMMWBKBSA-N 0 0 503.418 5.625 1 30 KKEFRN CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F ZINC000036331425 562056540 /nfs/dbraw/zinc/05/65/40/562056540.db2.gz PZJHEZDVOLCVRP-UHFFFAOYSA-N 0 0 604.811 9.861 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(CCC)c(CCC)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330830 562056016 /nfs/dbraw/zinc/05/60/16/562056016.db2.gz OYQUHMPSZCSAKF-UHFFFAOYSA-N 0 0 522.750 8.360 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2ccc3c(C)cc(C)nc3n2)c2ccccc2)n1 ZINC000036331084 562056214 /nfs/dbraw/zinc/05/62/14/562056214.db2.gz MJIYUFBEGZDHKC-MUUNZHRXSA-N 0 0 527.717 6.925 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1nc2ccccc2s1 ZINC000036331601 562056676 /nfs/dbraw/zinc/05/66/76/562056676.db2.gz AMLCFSQLSHZVOP-UHFFFAOYSA-N 0 0 568.856 10.093 1 30 KKEFRN CCCCCCCCCCCCc1cn([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)nn1 ZINC000036331514 562056686 /nfs/dbraw/zinc/05/66/86/562056686.db2.gz KBJWKEWJTMMRHO-SSEXGKCCSA-N 0 0 536.717 6.995 1 30 KKEFRN CCCCCCCN(CCCCCS[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)Nc1ccc(F)cc1F ZINC000036331585 562056701 /nfs/dbraw/zinc/05/67/01/562056701.db2.gz GNWIAIQULUJWFF-XIFFEERXSA-N 0 0 606.783 8.488 1 30 KKEFRN C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@H]1CCC ZINC000037865519 562062255 /nfs/dbraw/zinc/06/22/55/562062255.db2.gz ANMDQTCGJNGDBJ-DHKKCYMHSA-N 0 0 542.757 5.429 1 30 KKEFRN CCCCCCCCCCCCCCNC(=O)Nc1c(Br)cc(CC)cc1Br ZINC000036349677 562057943 /nfs/dbraw/zinc/05/79/43/562057943.db2.gz FXMCKNHUQUKJIL-UHFFFAOYSA-N 0 0 518.378 8.597 1 30 KKEFRN CS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351857 562059277 /nfs/dbraw/zinc/05/92/77/562059277.db2.gz TWFUCQZIGXSGMC-PFPZSTESSA-N 0 0 556.107 5.215 1 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(C)(F)F)cc2)C1(C#N)C#N ZINC000036382922 562060051 /nfs/dbraw/zinc/06/00/51/562060051.db2.gz VDJOTGZZPGEORG-XNMGPUDCSA-N 0 0 517.601 6.669 1 30 KKEFRN C=C[C@@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N ZINC000036388242 562060334 /nfs/dbraw/zinc/06/03/34/562060334.db2.gz XICQBHJNGJYJJW-YIXXDRMTSA-N 0 0 515.566 5.313 3 30 KKEFRN COc1cc(C#Cc2c3cc(-c4ccc(OC)c(OC)c4)ccc3n(C)c2-c2cncn2C)cc(OC)c1 ZINC000036388645 562060336 /nfs/dbraw/zinc/06/03/36/562060336.db2.gz QQCIGVWLRCQRCK-UHFFFAOYSA-N 0 0 507.590 5.680 3 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1 ZINC000036331555 562056668 /nfs/dbraw/zinc/05/66/68/562056668.db2.gz LDVPYBRBBWHNMJ-MGBGTMOVSA-N 0 0 549.840 10.243 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2(C)CC2)CC1 ZINC000038140361 562062830 /nfs/dbraw/zinc/06/28/30/562062830.db2.gz GRMXEMWLBGVBHI-HSZRJFAPSA-N 0 0 502.099 5.719 3 30 KKEFRN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000038146207 562064959 /nfs/dbraw/zinc/06/49/59/562064959.db2.gz QBWWTFQBGQOJEQ-UHFFFAOYSA-N 0 0 533.053 6.058 3 30 aggregator KKEFRN CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl ZINC000038149636 562066021 /nfs/dbraw/zinc/06/60/21/562066021.db2.gz KIBPLVVEBAJZRG-UHFFFAOYSA-N 0 0 560.844 7.661 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(N(C)C)cc2)N1 ZINC000038153072 562067533 /nfs/dbraw/zinc/06/75/33/562067533.db2.gz FBTFEAOJEWTTAS-DGPALRBDSA-N 0 0 503.841 7.834 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(Br)cc2)N1 ZINC000038153107 562067580 /nfs/dbraw/zinc/06/75/80/562067580.db2.gz PKVLGGQPFGGQOM-IXCJQBJRSA-N 0 0 539.668 8.530 1 30 KKEFRN CCCCCCCCCC[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1 ZINC000038153026 562067590 /nfs/dbraw/zinc/06/75/90/562067590.db2.gz PHDSABVVYFVNMG-LTXXGDHTSA-N 0 0 552.793 5.917 1 30 KKEFRN O[C@@H](CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F ZINC000038154329 562067783 /nfs/dbraw/zinc/06/77/83/562067783.db2.gz GVJRUZDMACFHFH-NRFANRHFSA-N 0 0 553.421 6.721 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[NH2+]C(C)C)OCC ZINC000038155782 562067960 /nfs/dbraw/zinc/06/79/60/562067960.db2.gz QYZIFENMIRZXEQ-AREMUKBSSA-N 0 0 509.709 7.021 1 30 KKEFRN N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](CC(=O)[O-])CC4)cc2)c1 ZINC000038157828 562069380 /nfs/dbraw/zinc/06/93/80/562069380.db2.gz XPPOJACWEWZEPW-GDLZYMKVSA-N 0 0 548.540 6.116 1 30 KKEFRN CS(=O)(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157839 562069588 /nfs/dbraw/zinc/06/95/88/562069588.db2.gz USSYDUMONYMLCI-UHFFFAOYSA-N 0 0 554.569 6.117 1 30 KKEFRN CC(C)S(=O)(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157838 562069599 /nfs/dbraw/zinc/06/95/99/562069599.db2.gz LTECCXMPHSQXLK-UHFFFAOYSA-N 0 0 582.623 6.895 1 30 KKEFRN N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(CC(N)=O)CC3)cc2)c1 ZINC000038157847 562069605 /nfs/dbraw/zinc/06/96/05/562069605.db2.gz SKYQKCDVSYMICA-UHFFFAOYSA-N 0 0 533.529 5.642 1 30 KKEFRN CS(=O)(=O)N1CCC([C@@H](CCC(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157876 562069806 /nfs/dbraw/zinc/06/98/06/562069806.db2.gz HHXVOPHNZVITID-SANMLTNESA-N 0 0 537.632 5.678 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157983 562069895 /nfs/dbraw/zinc/06/98/95/562069895.db2.gz BFSCZVRTAJULMH-NRFANRHFSA-N 0 0 571.411 7.664 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3c(C)sc(C)c3C)c2)c1OC ZINC000038361389 562071043 /nfs/dbraw/zinc/07/10/43/562071043.db2.gz KYMIZWBWWMTUKF-UHFFFAOYSA-O 0 0 632.824 9.656 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(=O)CCCCC)c1 ZINC000038361396 562071151 /nfs/dbraw/zinc/07/11/51/562071151.db2.gz ZYKSWVVZCGMXJP-UHFFFAOYSA-O 0 0 644.835 10.013 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C[C@@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000039033848 562072712 /nfs/dbraw/zinc/07/27/12/562072712.db2.gz MOSWJCBKXGNCIG-IKNSNWIESA-N 0 0 520.798 7.287 1 30 in-vitro KKEFRN CN1C(=O)[C@]2(C[C@@H]2C(=O)NO)C[C@@H]1c1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)c(F)c1 ZINC000040394200 562074154 /nfs/dbraw/zinc/07/41/54/562074154.db2.gz NIMFDLGXDWOYBK-BCAKYAHRSA-N 0 0 511.553 5.035 1 30 KKEFRN CCOCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040430752 562076896 /nfs/dbraw/zinc/07/68/96/562076896.db2.gz SROCTROBBQZOCL-UHFFFAOYSA-N 0 0 517.482 5.735 1 30 KKEFRN Cc1ccc(Cl)cc1N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040762734 562079412 /nfs/dbraw/zinc/07/94/12/562079412.db2.gz MJIPNUKLXTVWSJ-UHFFFAOYSA-N 0 0 506.140 6.689 1 30 KKEFRN CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040861574 562080799 /nfs/dbraw/zinc/08/07/99/562080799.db2.gz BILKPDKWPYENSO-UHFFFAOYSA-N 0 0 529.537 7.142 1 30 KKEFRN C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(C)C[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000040880135 562082442 /nfs/dbraw/zinc/08/24/42/562082442.db2.gz KEJKQOCFAGEGJE-YLQRHQPKSA-N 0 0 513.491 6.737 1 30 KKEFRN Cc1cc(OCc2ccccc2)ccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(O)cccc2N1C(=O)C(C)C ZINC000040891507 562082576 /nfs/dbraw/zinc/08/25/76/562082576.db2.gz FORLUKULGRWJEG-HKBQPEDESA-N 0 0 524.661 7.079 1 30 KKEFRN CCCCCOc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[N-]S(C)(=O)=O ZINC000040891736 562082729 /nfs/dbraw/zinc/08/27/29/562082729.db2.gz YAMFDKAAACRVKI-MHZLTWQESA-N 0 0 524.683 5.053 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccnc3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000040914220 562083748 /nfs/dbraw/zinc/08/37/48/562083748.db2.gz MKGWPAABDULLPM-UNMCSNQZSA-N 0 0 514.441 6.402 1 30 KKEFRN COc1ccc(C2=C(NC(=O)c3ccc(OC)c(-c4cccc(OC)c4)c3)C(=O)c3ccccc3C2=O)cc1 ZINC000040956076 562086577 /nfs/dbraw/zinc/08/65/77/562086577.db2.gz AKXMUVBOPDEPOV-UHFFFAOYSA-N 0 0 519.553 5.600 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040957011 562086700 /nfs/dbraw/zinc/08/67/00/562086700.db2.gz ZEHUYBWWQFCQPB-UHFFFAOYSA-N 0 0 516.538 8.068 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](Cc2ccc(NC(C)=O)cc2)N1 ZINC000042807432 562090177 /nfs/dbraw/zinc/09/01/77/562090177.db2.gz CBYWKTFJGOXKTB-NSOVKSMOSA-N 0 0 503.797 6.816 1 30 KKEFRN Clc1ccc(/N=N/C(=N\c2nc(-c3c4ccccc4[nH]c3-c3ccc(Cl)cc3)cs2)c2c[nH]c3ccccc23)cc1 ZINC000042806592 562089735 /nfs/dbraw/zinc/08/97/35/562089735.db2.gz KRBXOECKWOGMLV-VRBLBDQKSA-N 0 0 591.527 10.609 1 30 KKEFRN CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(C/C=C(\C)CO)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042405 560053666 /nfs/dbraw/zinc/05/36/66/560053666.db2.gz URCNCZBUMBTRPQ-PMHPTOEESA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1[C@@H]2C(C)=C3C[C@H](C(C)C)C(=O)C[C@H](C)[C@@]31[C@H]1C(=O)C(C)=C3CC(=C(C)C)C(=O)C[C@@H](C)[C@]321 ZINC000095919366 560054486 /nfs/dbraw/zinc/05/44/86/560054486.db2.gz JEOYUTDXYSTIFU-VZDDBMCJSA-N 0 0 506.683 5.973 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OC)c2-c2cc3ccc(O)cc3cc2CO)[C@@H](OCCO)CCCC1 ZINC000085632003 560067627 /nfs/dbraw/zinc/06/76/27/560067627.db2.gz LQHVBSLMGYPFQE-KHRRBPMTSA-N 0 0 576.730 5.700 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc4c3C(=C[C@@]2(CO)Cc2ccc[nH]2)CCN4)c1 ZINC000085631506 560067871 /nfs/dbraw/zinc/06/78/71/560067871.db2.gz IYHPXUGITCFMJU-JUKUECOXSA-N 0 0 598.764 6.297 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631520 560067902 /nfs/dbraw/zinc/06/79/02/560067902.db2.gz QVPDBSVUTWHWLI-VBTAUBHQSA-N 0 0 572.726 5.693 1 30 biogenic,in-vitro KKEFRN COc1cc([C@H]2CC(=O)C[C@H](O)[C@H]([C@@]34CCC[C@@H]3CCc3cc(O)c(O)cc34)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626097 560069243 /nfs/dbraw/zinc/06/92/43/560069243.db2.gz RSSBDQJEIUEOBW-IJNPKBSESA-N 0 0 580.721 6.172 1 30 biogenic,in-vitro KKEFRN CC1(C)C[C@@H]2C3=CC(=O)[C@H]4[C@@]5(CC[C@@H]6[C@](C)(CO)[C@@H](O)CC[C@]46CCCC5)[C@]3(C)C[C@H](O)[C@@]2(CO)C2(CCCC2)C1 ZINC000085546040 560070760 /nfs/dbraw/zinc/07/07/60/560070760.db2.gz BCXKKCFNJNRQJP-AEMUALNQSA-N 0 0 568.839 5.968 1 30 biogenic,in-vitro KKEFRN CC1(C)C[C@@H]2C3=CC(=O)[C@H]4[C@@](C)(CC[C@@H]5[C@](C)(CO)[C@@H](O)CC[C@]45C)[C@]3(C)C[C@@]3(O)C=C[C@H]4CCC[C@@]4(C1)[C@@]23CO ZINC000085546024 560070767 /nfs/dbraw/zinc/07/07/67/560070767.db2.gz NJJWSWXMXJWJDO-JBHCSICOSA-N 0 0 566.823 5.600 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\CCC[C@H]1CC[C@@H](C2(c3ccccc3)CCCCC2)[C@H]([C@H](C(=O)[O-])[C@H](C)O)[C@@H]1CC[NH3+] ZINC000085505736 560074706 /nfs/dbraw/zinc/07/47/06/560074706.db2.gz YGKVNZXVHCLRRJ-AESABFSESA-N 0 0 539.845 8.274 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@@H](CCc1ccccc1)CC[C@H](CC[NH3+])[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505762 560074722 /nfs/dbraw/zinc/07/47/22/560074722.db2.gz ATORGTRFSOLZBL-WHSSWVDFSA-N 0 0 549.840 8.228 1 30 biogenic,in-vitro KKEFRN CSc1ncc(C2C(C(=O)Cc3cccnc3)=C(C)NC(C)=C2C(=O)Cc2cccnc2)n1Cc1ccccc1 ZINC000043078270 562645725 /nfs/dbraw/zinc/64/57/25/562645725.db2.gz QVMYRQCIQPISHN-UHFFFAOYSA-N 0 0 549.700 5.302 1 30 KKEFRN CSc1ncc([C@@H]2C(C(=O)Cc3cccnc3)=C(C)NC(C)=C2C(O)=Cc2ccccn2)n1Cc1ccccc1 ZINC000043078481 562645757 /nfs/dbraw/zinc/64/57/57/562645757.db2.gz FXOMOSJNUXSTSU-WJOKGBTCSA-N 0 0 549.700 5.302 1 30 KKEFRN Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1 ZINC000043153368 562646432 /nfs/dbraw/zinc/64/64/32/562646432.db2.gz CEQKVTUACFLLOZ-HSZRJFAPSA-N 0 0 593.927 8.185 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)N1 ZINC000043153582 562646435 /nfs/dbraw/zinc/64/64/35/562646435.db2.gz CUKBELAHMLXBPS-FREGXXQWSA-N 0 0 520.824 7.785 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@@H](n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168861 562646489 /nfs/dbraw/zinc/64/64/89/562646489.db2.gz GCUALAPXLAAJSL-BKZNEECSSA-N 0 0 542.455 5.541 1 30 KKEFRN COC(=O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1 ZINC000043196830 562646753 /nfs/dbraw/zinc/64/67/53/562646753.db2.gz RBVZQGGIPAKNKY-LPYMAVHISA-N 0 0 530.371 6.440 1 30 KKEFRN CCCCCCCCSc1nc(Cc2cn(CC(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1 ZINC000043260819 562647266 /nfs/dbraw/zinc/64/72/66/562647266.db2.gz JDBXXSOSDHEHPS-PMERELPUSA-N 0 0 587.790 6.121 1 30 KKEFRN CCCCCCCCCCCOCCOCCOCCCC[C@H](O)CCCCCCCC1=C[C@H](C)OC1=O ZINC000043274137 562647286 /nfs/dbraw/zinc/64/72/86/562647286.db2.gz YXEUJARBADXDGR-IGYGKHONSA-N 0 0 540.826 7.701 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307767 562647584 /nfs/dbraw/zinc/64/75/84/562647584.db2.gz CHIOONRQPADCGE-DEOSSOPVSA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043278704 562647366 /nfs/dbraw/zinc/64/73/66/562647366.db2.gz JHQFITRKCSXTRP-MHZLTWQESA-O 0 0 508.745 7.883 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300608 562647435 /nfs/dbraw/zinc/64/74/35/562647435.db2.gz HEGQRCHJCNOFIL-SANMLTNESA-O 0 0 537.743 6.219 1 30 KKEFRN O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@H](CSc1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F ZINC000043322368 562647626 /nfs/dbraw/zinc/64/76/26/562647626.db2.gz FHGZFMOKIFYCDL-AWEZNQCLSA-N 0 0 578.452 5.311 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@@H](C)C[N+](C)(C)C)OC(C)=O ZINC000043352462 562647916 /nfs/dbraw/zinc/64/79/16/562647916.db2.gz LXVWPHASFWIRIS-AHKZPQOWSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000043352497 562647918 /nfs/dbraw/zinc/64/79/18/562647918.db2.gz MSZKILTZRNCRGX-XZWHSSHBSA-N 0 0 561.767 6.504 1 30 KKEFRN CCCCCCCOc1cc(OCCCCCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1 ZINC000043352573 562647986 /nfs/dbraw/zinc/64/79/86/562647986.db2.gz GDTADFPSCBUKCK-UHFFFAOYSA-N 0 0 518.616 9.177 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+]1(C)CCCC1)OC ZINC000043379775 562648098 /nfs/dbraw/zinc/64/80/98/562648098.db2.gz ARAODYUNJXCABR-GDLZYMKVSA-O 0 0 550.782 7.654 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@H](C)[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043409288 562648279 /nfs/dbraw/zinc/64/82/79/562648279.db2.gz KBJYPTKKKLPORU-XNMGPUDCSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCC[C@H](CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1 ZINC000043409530 562648341 /nfs/dbraw/zinc/64/83/41/562648341.db2.gz HQZCYPBTPAMAAJ-PQHLKRTFSA-O 0 0 558.761 7.343 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)COC(=O)c2cccnc2)cc1 ZINC000043411770 562648346 /nfs/dbraw/zinc/64/83/46/562648346.db2.gz PSKSTVVQAKAPCL-PPLGACPJSA-N 0 0 553.740 7.326 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](COC(C)=O)OC(C)=O)cc1 ZINC000043422741 562648454 /nfs/dbraw/zinc/64/84/54/562648454.db2.gz ZYHLGWVIGADDDN-AEDCSDGFSA-N 0 0 532.718 7.208 1 30 KKEFRN CCCCCCCCCCOc1ccc(COC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)cc1 ZINC000043427321 562648475 /nfs/dbraw/zinc/64/84/75/562648475.db2.gz DQICVXXYLNUDCS-HHHXNRCGSA-O 0 0 546.662 5.494 1 30 KKEFRN CCCCCCCCCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@H]1CCc2cc(OC)ccc2C1 ZINC000043462995 562648591 /nfs/dbraw/zinc/64/85/91/562648591.db2.gz BROWXPPBURXLTE-JMMYJUTGSA-N 0 0 527.790 7.575 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC ZINC000043463026 562648613 /nfs/dbraw/zinc/64/86/13/562648613.db2.gz NEASSLYLGKYZRB-UHFFFAOYSA-N 0 0 522.682 8.561 1 30 KKEFRN CCCCCCCCCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@@H]1CCc2cc(OC)ccc2C1 ZINC000043462989 562648630 /nfs/dbraw/zinc/64/86/30/562648630.db2.gz BROWXPPBURXLTE-HZQVXLEISA-N 0 0 527.790 7.575 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC ZINC000043462797 562648631 /nfs/dbraw/zinc/64/86/31/562648631.db2.gz FUMWLOYUEIVWAI-UHFFFAOYSA-N 0 0 550.736 9.341 1 30 KKEFRN CCCCCCCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S ZINC000043481893 562648678 /nfs/dbraw/zinc/64/86/78/562648678.db2.gz BPTBYQRAWIBZFL-UHFFFAOYSA-N 0 0 524.322 6.142 1 30 KKEFRN CCCCCCCN(CCCCC[S@@](=O)c1cc(-c2ccccc2)cnn1)C(=O)Nc1ccc(F)cc1F ZINC000043490837 562648694 /nfs/dbraw/zinc/64/86/94/562648694.db2.gz IRDUFNIRPDAASV-LHEWISCISA-N 0 0 542.696 7.204 1 30 KKEFRN CCCCCCCN(CCCCCSc1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000043491301 562648731 /nfs/dbraw/zinc/64/87/31/562648731.db2.gz BIGIWZVGDBQNSC-UHFFFAOYSA-N 0 0 526.697 8.189 1 30 KKEFRN CCCCCCCCCCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S ZINC000043511352 562648735 /nfs/dbraw/zinc/64/87/35/562648735.db2.gz GFBFCDFXQDUYSU-UHFFFAOYSA-N 0 0 520.827 8.908 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4CCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000043511515 562648764 /nfs/dbraw/zinc/64/87/64/562648764.db2.gz KMTLDHCLGFVLKS-RLDBNIIJSA-N 0 0 547.780 5.748 1 30 KKEFRN OC[C@H]1C=C[C@H](n2cnc3c2nc(/N=C(\c2ccccc2)c2ccc(Br)cc2)nc3NC2CC2)C1 ZINC000043511652 562648817 /nfs/dbraw/zinc/64/88/17/562648817.db2.gz DDDDCOOMQZSZBD-JMOXDKBISA-N 0 0 529.442 5.442 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000043523683 562648868 /nfs/dbraw/zinc/64/88/68/562648868.db2.gz JOEKJFCNQQZWMQ-YSDXDVJASA-N 0 0 561.807 6.138 1 30 KKEFRN N#CC(CCSC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000043524454 562649060 /nfs/dbraw/zinc/64/90/60/562649060.db2.gz ZNAIKRMMIDABDO-UHFFFAOYSA-N 0 0 539.723 5.050 1 30 KKEFRN CC(=O)N[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000043574670 562649920 /nfs/dbraw/zinc/64/99/20/562649920.db2.gz AERICKDMBZBCMD-SRUZDTPSSA-N 0 0 525.774 6.643 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2OC(F)(F)F)c1)C(F)(F)F ZINC000043574820 562649962 /nfs/dbraw/zinc/64/99/62/562649962.db2.gz HMTYPNBIQQKRPR-QFIPXVFZSA-N 0 0 601.437 7.331 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043589921 562650109 /nfs/dbraw/zinc/65/01/09/562650109.db2.gz QUAIWMYJXVBXCM-IFDXBLLESA-N 0 0 572.871 7.073 1 30 KKEFRN CCCCCCCCOc1ccc(-c2coc3cc(OC(F)F)cc(OCCCCCCCC)c3c2=O)cc1 ZINC000043606296 562650191 /nfs/dbraw/zinc/65/01/91/562650191.db2.gz NFKKPCJWXNGYKG-UHFFFAOYSA-N 0 0 544.679 9.540 1 30 KKEFRN CC(C)C1=N[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21 ZINC000043649911 562650654 /nfs/dbraw/zinc/65/06/54/562650654.db2.gz IDOIWTMPMNKHOW-FQEVSTJZSA-N 0 0 553.425 5.763 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000043860721 562651083 /nfs/dbraw/zinc/65/10/83/562651083.db2.gz ZCNOZZGITGYLHF-UHFFFAOYSA-N 0 0 502.787 9.755 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@@H](CC)c1nc2c(cccc2C(F)(F)F)c(O)c1C(=O)Nc1nccs1 ZINC000043938702 562651238 /nfs/dbraw/zinc/65/12/38/562651238.db2.gz DAKDECDDNHHPAG-NRFANRHFSA-N 0 0 579.685 8.583 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)Nc1cc(F)cc(F)c1 ZINC000043990383 562651382 /nfs/dbraw/zinc/65/13/82/562651382.db2.gz ZICNONLXVLTTNA-SANMLTNESA-N 0 0 511.698 6.825 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC(=N\O)/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000044052796 562651842 /nfs/dbraw/zinc/65/18/42/562651842.db2.gz QPNCOGYYNUSGOI-LKJBUYOMSA-N 0 0 588.833 8.802 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O ZINC000044053397 562652002 /nfs/dbraw/zinc/65/20/02/562652002.db2.gz YVXQLQWYRDXPDY-WEWMWRJBSA-N 0 0 576.565 6.242 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCN(CCC#N)c1ccccc1)c1ccccc1 ZINC000044069358 562652056 /nfs/dbraw/zinc/65/20/56/562652056.db2.gz YTCHTPPDEKTOLR-SHUZPENHSA-N 0 0 575.665 5.270 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCN(CCC#N)c1ccccc1)c1ccccc1 ZINC000044069350 562652062 /nfs/dbraw/zinc/65/20/62/562652062.db2.gz YTCHTPPDEKTOLR-HJIQQCSTSA-N 0 0 575.665 5.270 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(\C)[C@H](/C=C/C(C)(C)O)OC)[C@@]3(C)CC[C@H]21 ZINC000044086551 562652265 /nfs/dbraw/zinc/65/22/65/562652265.db2.gz QIHQIMPZPQVOJO-DWSWAEHVSA-N 0 0 570.767 6.064 1 30 KKEFRN CC[C@H]1CN([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)N(C)C ZINC000044093498 562652272 /nfs/dbraw/zinc/65/22/72/562652272.db2.gz CFUMCIDSCGOOLR-PXNSSMCTSA-N 0 0 609.497 6.143 1 30 KKEFRN CCCCCCCCc1cc2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)c(=O)nc2o1 ZINC000044220952 562652595 /nfs/dbraw/zinc/65/25/95/562652595.db2.gz WPZQBUXAPPHFSK-CEUNXORHSA-N 0 0 568.670 6.978 1 30 KKEFRN O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@@H]1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000044221586 562652687 /nfs/dbraw/zinc/65/26/87/562652687.db2.gz QCWYJSHRCVGAFM-HXUWFJFHSA-N 0 0 551.409 5.517 1 30 KKEFRN CC1=C(N2C[C@@H]3[C@@H](C2)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]3c2ccc(F)cc2)CCC1=O ZINC000044305285 562653401 /nfs/dbraw/zinc/65/34/01/562653401.db2.gz QPVQOFFGRFOSLP-HLKRZZCRSA-N 0 0 569.561 8.072 1 30 KKEFRN CCCCCCCCCCCCCCO[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000044305814 562653595 /nfs/dbraw/zinc/65/35/95/562653595.db2.gz ZHLJRKDGXQUMFT-YDGKLAFYSA-N 0 0 602.853 6.226 1 30 KKEFRN CCOC(=O)N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=NC(=O)OCC)NC(C)C)cn3)cc2)nc1)NC(C)C ZINC000044306533 562653790 /nfs/dbraw/zinc/65/37/90/562653790.db2.gz GKOIAMIMCLBNPO-UHFFFAOYSA-N 0 0 574.686 5.655 1 30 KKEFRN CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3cc(Br)ccc3c2Br)n1 ZINC000044359178 562655434 /nfs/dbraw/zinc/65/54/34/562655434.db2.gz SACGCSZTXSILPV-UHFFFAOYSA-N 0 0 540.219 6.389 1 30 KKEFRN CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000044386552 562655950 /nfs/dbraw/zinc/65/59/50/562655950.db2.gz OVCBVNXWJQGESU-BGYRXZFFSA-N 0 0 541.548 7.134 1 30 KKEFRN Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OCc3ccccc3)cc2F)cs1 ZINC000044404543 562656476 /nfs/dbraw/zinc/65/64/76/562656476.db2.gz GYIGAWCRGDXXOJ-WJOKGBTCSA-N 0 0 583.685 7.332 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)N2Cc2cc(OC)cc(OC)c2)C[C@@H](O)C[C@@H]1O ZINC000044416904 562657027 /nfs/dbraw/zinc/65/70/27/562657027.db2.gz UKFQDUNVYGJKFX-LHSIGCECSA-N 0 0 593.805 5.723 1 30 KKEFRN N=C(N)Nc1nc(-c2cccc(NC(=O)NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c2)cs1 ZINC000045302575 562660680 /nfs/dbraw/zinc/66/06/80/562660680.db2.gz OXONONGBRRFEES-UHFFFAOYSA-N 0 0 525.638 5.140 1 30 KKEFRN C[C@@H](N=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1O)c1ccc(Br)cc1 ZINC000045324863 562661229 /nfs/dbraw/zinc/66/12/29/562661229.db2.gz DBENLDMVFRWKLW-LJQANCHMSA-N 0 0 511.423 7.335 1 30 KKEFRN N#CCc1c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045352026 562661748 /nfs/dbraw/zinc/66/17/48/562661748.db2.gz DJNKCVXTFMFDJK-BJKOFHAPSA-N 0 0 503.389 5.300 1 30 KKEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C(C)(C)O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000045358510 562661987 /nfs/dbraw/zinc/66/19/87/562661987.db2.gz UZOUSGTVCLCYMK-VXKWHMMOSA-N 0 0 505.556 5.453 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc(OC)c1OC ZINC000045392068 562662544 /nfs/dbraw/zinc/66/25/44/562662544.db2.gz RVSHORQJWNFBEU-FIFLTTCUSA-N 0 0 502.607 6.130 1 30 KKEFRN CCOP(=O)(CCCN1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1)OCC ZINC000045484828 562662590 /nfs/dbraw/zinc/66/25/90/562662590.db2.gz DKCFSSFUDZXFAJ-CRYYDKFDSA-N 0 0 539.657 5.827 1 30 KKEFRN O=C(C=Cc1ccc(OC(=O)c2ccccc2)cc1)CC(=O)C=Cc1ccc(OC(=O)c2ccccc2)cc1 ZINC000049068445 562663996 /nfs/dbraw/zinc/66/39/96/562663996.db2.gz GPELDDFWTOTDLP-JYFOCSDGSA-N 0 0 516.549 6.380 1 30 KKEFRN CC(C)=CCC/C(C)=C/C[C@H]1CC(C)(C)OC2=CC(=O)[C@]3(CC=C(C)C)C(=O)[C@@]21CC[C@]3(C)CCC=C(C)C ZINC000049112641 562664608 /nfs/dbraw/zinc/66/46/08/562664608.db2.gz VQYDFTBIHSSFEQ-RPVCVHJASA-N 0 0 534.825 9.796 1 30 KKEFRN CC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1 ZINC000049604931 562665060 /nfs/dbraw/zinc/66/50/60/562665060.db2.gz RGIYUSXOGRQDEZ-UHFFFAOYSA-N 0 0 585.932 7.563 1 30 KKEFRN N#Cc1ccc(S(=O)(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)[C@H](C(=O)c3ccccc3)N(C3CCCCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000049605322 562665674 /nfs/dbraw/zinc/66/56/74/562665674.db2.gz LNQBINQUZVTBOT-LRIXUHJYSA-N 0 0 665.728 6.705 1 30 KKEFRN CCOC(=O)/C(=N\OC(C)(C)C(=O)NCc1ccc(O)c(O)c1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000049626944 562667464 /nfs/dbraw/zinc/66/74/64/562667464.db2.gz XJUHFBKODCXGQB-CDBUXVRNSA-N 0 0 664.784 6.337 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049637817 562667599 /nfs/dbraw/zinc/66/75/99/562667599.db2.gz PQSKVQKWZVFHTI-CUHGXSMDSA-N 0 0 718.979 8.377 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667942 /nfs/dbraw/zinc/66/79/42/562667942.db2.gz PDWYECOMOGPTIC-QIHHDGGMSA-N 0 0 663.899 8.298 1 30 KKEFRN C=C(C)[C@H]1C(=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 562668296 /nfs/dbraw/zinc/66/82/96/562668296.db2.gz MSEBBBPUVBBDDV-QEKQZDEJSA-N 0 0 706.968 8.187 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049672586 562668318 /nfs/dbraw/zinc/66/83/18/562668318.db2.gz MSEBBBPUVBBDDV-RRNIJLQSSA-N 0 0 706.968 8.187 1 30 KKEFRN CCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000049682991 562669255 /nfs/dbraw/zinc/66/92/55/562669255.db2.gz JWORRUYJWRDLNJ-LHMSPWTKSA-N 0 0 664.748 6.483 1 30 KKEFRN CO/N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 ZINC000049694531 562669442 /nfs/dbraw/zinc/66/94/42/562669442.db2.gz HITZNFPIXVOIKB-CUBXTBCWSA-N 0 0 595.604 5.079 1 30 KKEFRN CCCCCCCN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049694717 562669685 /nfs/dbraw/zinc/66/96/85/562669685.db2.gz MERSHCRYTNOBBZ-QPBKRSJUSA-N 0 0 541.220 7.985 1 30 KKEFRN O=C(NCC1=C[C@@H]2Oc3ccccc3C(=O)C2=CN1c1ncc(Br)cc1Br)c1ccc(Cl)cc1 ZINC000049695094 562670200 /nfs/dbraw/zinc/67/02/00/562670200.db2.gz HEPKVPCRHUMNIA-QFIPXVFZSA-N 0 0 601.682 5.922 1 30 KKEFRN N#Cc1c(N)nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1-c1cccs1 ZINC000049695373 562670465 /nfs/dbraw/zinc/67/04/65/562670465.db2.gz ZXBUOOUJNRTPOB-UHFFFAOYSA-N 0 0 553.655 7.347 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(OC(C)C)ccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000049695448 562670580 /nfs/dbraw/zinc/67/05/80/562670580.db2.gz URBAXRJBVRWOEC-HXUWFJFHSA-N 0 0 673.689 5.164 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H](O)[C@H]3CCOC3=O)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 ZINC000049745683 562673998 /nfs/dbraw/zinc/67/39/98/562673998.db2.gz CVLZTIBUFZFWAS-SGYURUQMSA-N 0 0 568.839 7.500 1 30 KKEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N ZINC000049745860 562674127 /nfs/dbraw/zinc/67/41/27/562674127.db2.gz KOUWKYSGUIWOCC-QHCPKHFHSA-N 0 0 533.415 5.426 1 30 KKEFRN CC1(C)OC[C@@H](CN2c3cccc(-c4cccc(OC(F)(F)F)c4)c3OC[C@@H]2c2cccc(OC(F)(F)C(F)F)c2)O1 ZINC000049756069 562674795 /nfs/dbraw/zinc/67/47/95/562674795.db2.gz ZKLPTEKVLVUGMM-ZJSXRUAMSA-N 0 0 601.515 7.581 1 30 KKEFRN N#CCc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049756251 562674918 /nfs/dbraw/zinc/67/49/18/562674918.db2.gz SKZVTNBNJGVZRH-UHFFFAOYSA-N 0 0 516.310 6.578 1 30 KKEFRN C[C@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049757473 562676016 /nfs/dbraw/zinc/67/60/16/562676016.db2.gz KRNJEUKTVDSZSR-OYHNWAKOSA-N 0 0 545.451 6.810 1 30 KKEFRN CCCCCCCCC/C=C\CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)N1 ZINC000049762235 562676396 /nfs/dbraw/zinc/67/63/96/562676396.db2.gz HGPSVGGKDMVPFK-LRNVGBRBSA-N 0 0 518.808 7.561 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000049762811 562676703 /nfs/dbraw/zinc/67/67/03/562676703.db2.gz ARLTWJGSDDRZEW-RTWAWAEBSA-N 0 0 551.405 7.134 1 30 KKEFRN COCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049762947 562676789 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COc1cc2c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c(-c3c(C)nn(C)c3C)[nH]c2c(F)c1 ZINC000049777135 562679705 /nfs/dbraw/zinc/67/97/05/562679705.db2.gz NPQPJCWZDJSQHJ-UXHLAJHPSA-N 0 0 664.694 6.066 1 30 KKEFRN CCOc1nc(-c2ccc(Br)cc2)c(Sc2ccc(Cl)cc2)c(-c2ccc(N(C)C)cc2)c1C#N ZINC000049777220 562679784 /nfs/dbraw/zinc/67/97/84/562679784.db2.gz IGFUCQZOKXTMBP-UHFFFAOYSA-N 0 0 564.936 8.319 1 30 KKEFRN O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000049777278 562679856 /nfs/dbraw/zinc/67/98/56/562679856.db2.gz CUAQXNPFHHZWMK-UHFFFAOYSA-N 0 0 595.496 7.550 1 30 KKEFRN Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)c3cn(-c4ccccc4)nc3C(=O)/C=C/N(C)C)n2)cc1 ZINC000049777590 562680297 /nfs/dbraw/zinc/68/02/97/562680297.db2.gz ZQQMMPFKXORURQ-VHEBQXMUSA-N 0 0 529.600 5.086 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049778021 562680782 /nfs/dbraw/zinc/68/07/82/562680782.db2.gz 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C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CC[C@H](O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049784274 562683497 /nfs/dbraw/zinc/68/34/97/562683497.db2.gz ZAFKYFNYLKNJME-NQNSFSQWSA-N 0 0 583.544 7.105 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CC[C@@H](O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049784276 562683504 /nfs/dbraw/zinc/68/35/04/562683504.db2.gz ZAFKYFNYLKNJME-VBVAAMDWSA-N 0 0 583.544 7.105 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)occ(-c1ccc(OC)cc1)c2=O ZINC000049784390 562683595 /nfs/dbraw/zinc/68/35/95/562683595.db2.gz JDXPWBOBHCCXPO-UHFFFAOYSA-N 0 0 506.683 8.855 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC(C)=O)ccc(C(=O)CCC)c2OC(C)=O)C1=O ZINC000049784729 562683724 /nfs/dbraw/zinc/68/37/24/562683724.db2.gz FOEQZLPLEFEMFN-FJXWHVFTSA-N 0 0 680.747 6.499 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC(C)=O)ccc(C(=O)CCC)c2OC(C)=O)C1=O ZINC000049784730 562683725 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/nfs/dbraw/zinc/75/02/47/562750247.db2.gz AAYYQVXFAVDPLA-NKTJIHRWSA-N 0 0 598.486 8.308 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Br)C(=O)C(c4c5ccccc5[nH]c4-c4ccc(C)cc4)=C(Br)C3=O)c2c1 ZINC000084710935 562750568 /nfs/dbraw/zinc/75/05/68/562750568.db2.gz FGQVKUKJDDTBMX-UHFFFAOYSA-N 0 0 630.336 8.006 1 30 KKEFRN N#Cc1c(Nc2ccccc2)nc(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccccc1 ZINC000084713165 562750846 /nfs/dbraw/zinc/75/08/46/562750846.db2.gz QCKRXYLJKOSHLL-UHFFFAOYSA-N 0 0 680.577 7.217 1 30 KKEFRN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)N1CCCC1)C(/C=C/C(=O)c1ccc(C3CCCCC3)cc1)=C2 ZINC000084725574 562751230 /nfs/dbraw/zinc/75/12/30/562751230.db2.gz GNQDYTJCHQJMJU-WZDFXKNPSA-N 0 0 665.827 7.984 1 30 KKEFRN Clc1cccc(Cl)c1Cn1cc(CN=Nc2nc3ccsc3c(N3CCOCC3)n2)c2ccccc21 ZINC000084739640 562752012 /nfs/dbraw/zinc/75/20/12/562752012.db2.gz WMVMKZAKHGDMSM-IPPBACCNSA-N 0 0 537.476 6.284 1 30 KKEFRN C=C1[C@@H](OC(C)=O)C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1C[C@H](O)[C@H](CCOC(C)=O)C(C)=O ZINC000084739749 562752023 /nfs/dbraw/zinc/75/20/23/562752023.db2.gz VLBFZFAVJXGAFU-RFPDRPGHSA-N 0 0 504.708 5.653 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C(C)(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084758226 562752546 /nfs/dbraw/zinc/75/25/46/562752546.db2.gz IDEDJVXIRXQBEG-QPPBQGQZSA-N 0 0 680.616 8.766 1 30 KKEFRN COc1cc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1 ZINC000084758897 562752766 /nfs/dbraw/zinc/75/27/66/562752766.db2.gz IZARBQBBDLEHIR-GFULKKFKSA-N 0 0 669.521 6.163 1 30 KKEFRN FC(F)(F)c1nc2ccccc2c(OCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)n1 ZINC000095536710 562754081 /nfs/dbraw/zinc/75/40/81/562754081.db2.gz GPEQRYOQAKUZEP-UHFFFAOYSA-N 0 0 741.324 8.219 1 30 KKEFRN CC1(C)c2ccc(CN3C/C(=C\c4ccc(F)cc4)C(=O)/C(=C/c4ccc(F)cc4)C3)cc2C(C)(C)N1O ZINC000095536920 562754291 /nfs/dbraw/zinc/75/42/91/562754291.db2.gz UHRVMRXJTWLGKB-FEZYOMQXSA-N 0 0 513.608 6.648 1 30 KKEFRN COc1c2ccoc2c(OC)c(OCc2ccc(COc3c(OC)c4occc4c(OC)c3C(=O)/C=C/c3ccccc3)cc2)c1C(=O)/C=C/c1ccccc1 ZINC000095542448 562756748 /nfs/dbraw/zinc/75/67/48/562756748.db2.gz YFBFBYGTOTZZPQ-FLFKKZLDSA-N 0 0 750.800 10.164 1 30 KKEFRN 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)CCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544570 562757661 /nfs/dbraw/zinc/75/76/61/562757661.db2.gz ZATBBSNWAQEBGB-KJDDAVBVSA-N 0 0 779.009 7.781 1 30 KKEFRN 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)CCOCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544571 562757697 /nfs/dbraw/zinc/75/76/97/562757697.db2.gz MFFKDSYWJJLDCF-JARSFTMFSA-N 0 0 809.035 7.408 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCC(=O)C/C=C/COc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000095544710 562757783 /nfs/dbraw/zinc/75/77/83/562757783.db2.gz IVRZMTLOCHNMGZ-KYOKFWORSA-N 0 0 806.035 6.493 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545330 562758019 /nfs/dbraw/zinc/75/80/19/562758019.db2.gz KSGOSYWODFBAFN-PSXMRANNSA-N 0 0 775.997 9.164 1 30 KKEFRN CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)OC)cc1 ZINC000095545804 562758293 /nfs/dbraw/zinc/75/82/93/562758293.db2.gz ASMJHEHZBJEYEK-FSEITFBQSA-N 0 0 752.917 5.103 1 30 KKEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1 ZINC000095547764 562758858 /nfs/dbraw/zinc/75/88/58/562758858.db2.gz OVGJRTHDFVUONI-YDAXCOIMSA-N 0 0 750.856 5.470 1 30 KKEFRN N#Cc1c(=O)n(Cc2ccccc2)c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(Cl)cc1 ZINC000095551701 562760406 /nfs/dbraw/zinc/76/04/06/562760406.db2.gz OSQJWVFOAQHSPQ-UHFFFAOYSA-N 0 0 730.033 6.942 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C#N)ccc43)[nH]c2c(OC)c1OC ZINC000095553678 562760986 /nfs/dbraw/zinc/76/09/86/562760986.db2.gz OOANXVBEWXHWBW-JOCHJYFZSA-N 0 0 656.673 5.417 1 30 KKEFRN O=C(Nc1cc(Cl)cc2c3cc(NCc4ccccc4)ncc3[nH]c21)C(F)(F)C(F)(F)C(F)(F)F ZINC000095555562 562761569 /nfs/dbraw/zinc/76/15/69/562761569.db2.gz GIBPVFXLFOCPIP-UHFFFAOYSA-N 0 0 518.820 6.753 1 30 KKEFRN COc1cc([C@@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095559352 562762690 /nfs/dbraw/zinc/76/26/90/562762690.db2.gz PMYMJPKVSQYYHQ-VXKWHMMOSA-N 0 0 510.974 5.489 1 30 KKEFRN C=C(C)CNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C ZINC000095560395 562763005 /nfs/dbraw/zinc/76/30/05/562763005.db2.gz OSHOGUDTDATFEO-KYJUHHDHSA-N 0 0 503.593 5.560 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000095562124 562763615 /nfs/dbraw/zinc/76/36/15/562763615.db2.gz SFQXJJTXVFIICC-UHFFFAOYSA-N 0 0 732.853 8.636 1 30 KKEFRN O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1OC(F)(F)F)N1CCN(c2cccc(C(F)(F)F)n2)CC1 ZINC000095566401 562764987 /nfs/dbraw/zinc/76/49/87/562764987.db2.gz FFVBHGAZJKRCCN-QFIPXVFZSA-N 0 0 542.455 5.640 3 30 KKEFRN CC(C)(O)C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3[C@H]2c2c[nH]c3ccccc32)cc1 ZINC000095566636 562765128 /nfs/dbraw/zinc/76/51/28/562765128.db2.gz BDSNMNOXCDAGHX-HKBQPEDESA-N 0 0 504.630 7.599 3 30 KKEFRN N#Cc1cccc(N2[C@H](Cc3ccc4ccccc4c3)COC[C@@H]2Cc2cc3ccccc3n2Cc2ccccc2)c1 ZINC000095569388 562767379 /nfs/dbraw/zinc/76/73/79/562767379.db2.gz IJCPUCABWSRZHY-AARKOHAPSA-N 0 0 547.702 7.774 3 30 KKEFRN N#Cc1ccc([C@@H](C(=O)NCc2ccccc2)n2c(=O)c(-c3cc4ccccc4[nH]3)nc3ccccc32)cc1 ZINC000095569936 562767805 /nfs/dbraw/zinc/76/78/05/562767805.db2.gz FYXOKOAKOGNHIN-PMERELPUSA-N 0 0 509.569 5.322 3 30 KKEFRN COc1cc(-c2cn([C@@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1C#Cc1ccnc(C)c1 ZINC000095572528 562769425 /nfs/dbraw/zinc/76/94/25/562769425.db2.gz UCAYRAAMCFXQNB-AREMUKBSSA-N 0 0 549.528 5.279 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(I)cc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095573243 562769613 /nfs/dbraw/zinc/76/96/13/562769613.db2.gz ZIBFEKXQNRXNQN-HHHXNRCGSA-N 0 0 667.345 6.473 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(I)cc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095573244 562769631 /nfs/dbraw/zinc/76/96/31/562769631.db2.gz ZIBFEKXQNRXNQN-MHZLTWQESA-N 0 0 667.345 6.473 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095575117 562770203 /nfs/dbraw/zinc/77/02/03/562770203.db2.gz PJVQXDSKKPSYQW-LQDDJWCHSA-N 0 0 740.851 9.308 1 30 KKEFRN O=C(C1=C(NCc2ccccc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095577626 562771031 /nfs/dbraw/zinc/77/10/31/562771031.db2.gz AOMKCWNJTKKWEM-NDEPHWFRSA-N 0 0 555.476 5.546 1 30 KKEFRN O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@H]1C(F)(F)F ZINC000095578336 562771210 /nfs/dbraw/zinc/77/12/10/562771210.db2.gz ZDLIMRSYHBJXIT-DHLKQENFSA-N 0 0 607.929 7.333 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccs1 ZINC000095586180 562773897 /nfs/dbraw/zinc/77/38/97/562773897.db2.gz AODYTDJTHNKIHW-UHFFFAOYSA-N 0 0 557.497 7.243 1 30 KKEFRN N#Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F ZINC000095582799 562772739 /nfs/dbraw/zinc/77/27/39/562772739.db2.gz OSEKWSGUKZKWSO-UHFFFAOYSA-N 0 0 534.243 8.339 1 30 KKEFRN N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccc(C[NH+]2CCC2)c1 ZINC000095584946 562773451 /nfs/dbraw/zinc/77/34/51/562773451.db2.gz SRCBNMNRTFOZDE-UHFFFAOYSA-N 0 0 571.606 5.894 1 30 KKEFRN CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@@H](C(F)(F)F)OC2=O)O1 ZINC000095585064 562773482 /nfs/dbraw/zinc/77/34/82/562773482.db2.gz ITAFHFMNKNBLSD-UPYFENACSA-N 0 0 618.862 9.662 1 30 KKEFRN COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCn3cc(C(C)(C)O)nn3)CNC2=O)cc1Cl ZINC000095585312 562773583 /nfs/dbraw/zinc/77/35/83/562773583.db2.gz NBYYROCEKMIRMI-SYTGCMGCSA-N 0 0 808.373 5.013 1 30 KKEFRN N#Cc1ccc(-c2cc(Cn3c4ccc(Br)cc4nc3Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])on2)cc1 ZINC000095586239 562773906 /nfs/dbraw/zinc/77/39/06/562773906.db2.gz CCTSTCZORDNAMB-UHFFFAOYSA-N 0 0 577.376 6.341 1 30 KKEFRN CCC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095588023 562774508 /nfs/dbraw/zinc/77/45/08/562774508.db2.gz MIOWSYXKBKEWOH-UMSFTDKQSA-N 0 0 784.404 9.304 1 30 KKEFRN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000095588824 562774731 /nfs/dbraw/zinc/77/47/31/562774731.db2.gz ZXNYKJWIZZJZPB-UEJDYGPVSA-N 0 0 543.667 5.287 1 30 KKEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)N3[C@@H]1N(C=O)c1ccccc12 ZINC000095588897 562774804 /nfs/dbraw/zinc/77/48/04/562774804.db2.gz ITMWMZIGMMDMQK-WHYFKYNSSA-N 0 0 531.741 5.513 1 30 KKEFRN COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C(=O)c4ccccc4)CC3)c2C#N)cc1 ZINC000095589403 562774917 /nfs/dbraw/zinc/77/49/17/562774917.db2.gz HJGNKKOSLFOCQK-UHFFFAOYSA-N 0 0 520.658 6.415 1 30 KKEFRN CCCc1cc2ccccc2nc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095590687 562775340 /nfs/dbraw/zinc/77/53/40/562775340.db2.gz JTAQFSZWUDEARR-UHFFFAOYSA-N 0 0 684.394 8.845 1 30 KKEFRN CC(N=Nc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cs1)c1ccc2c(c1)CCC2 ZINC000095591432 562775633 /nfs/dbraw/zinc/77/56/33/562775633.db2.gz OWUOOZSDRBCGDL-JUSXCTLKSA-N 0 0 549.700 7.159 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 ZINC000095591556 562775653 /nfs/dbraw/zinc/77/56/53/562775653.db2.gz GLBUPAOFTDIPJX-UHFFFAOYSA-N 0 0 520.467 7.045 1 30 KKEFRN CCCCCCCCCCCCCCCCN1C=C(C(=O)OCC)C(c2ccc(OC)cc2)C(C(=O)OCC)=C1 ZINC000095595373 562776695 /nfs/dbraw/zinc/77/66/95/562776695.db2.gz JXHZDCVCVFUIFY-UHFFFAOYSA-N 0 0 555.800 8.470 1 30 KKEFRN N#Cc1c(N)nc2sc(C(=O)c3ccc(C(F)(F)F)cc3)c(N)c2c1-c1ccccc1I ZINC000095595811 562776809 /nfs/dbraw/zinc/77/68/09/562776809.db2.gz QKGMUYSMDDPQTI-UHFFFAOYSA-N 0 0 564.330 5.854 1 30 KKEFRN O=C(/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000095598237 562777353 /nfs/dbraw/zinc/77/73/53/562777353.db2.gz JRPYWUPTCNKIJK-SIHVKLMXSA-N 0 0 516.637 8.107 1 30 KKEFRN CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000095598766 562777494 /nfs/dbraw/zinc/77/74/94/562777494.db2.gz DFWJZSSFEOTGFR-LYWOIBKFSA-N 0 0 596.809 5.974 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095600037 562778564 /nfs/dbraw/zinc/77/85/64/562778564.db2.gz XJBUWLKIKQAELU-ZORMNXRFSA-N 0 0 538.773 6.588 3 30 KKEFRN CCCCCCCCN1C[C@@H](Cc2cc3ccccc3c3ccccc23)N(c2ccccc2)c2ccccc2C1=O ZINC000095600376 562778885 /nfs/dbraw/zinc/77/88/85/562778885.db2.gz AKMYTGXRWLDQEZ-JGCGQSQUSA-N 0 0 540.751 9.559 3 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(CC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000095606156 562781922 /nfs/dbraw/zinc/78/19/22/562781922.db2.gz LKFIIAYRXCYMDP-FYDGOMBOSA-N 0 0 750.325 7.227 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000095606297 562781996 /nfs/dbraw/zinc/78/19/96/562781996.db2.gz ICTJNUKLXZURMF-WHJIUQFCSA-N 0 0 796.651 5.569 1 30 KKEFRN COC(=O)CCCCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000095606984 562782570 /nfs/dbraw/zinc/78/25/70/562782570.db2.gz SRUKHZJJQCUVKU-GGCSAXROSA-N 0 0 774.995 9.671 1 30 KKEFRN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)[C@@H](O)c2nc3ccccc3s2)cc1 ZINC000095610702 562784556 /nfs/dbraw/zinc/78/45/56/562784556.db2.gz XDHZCIYLIIEAJR-MFZWYYNLSA-N 0 0 840.041 5.067 1 30 KKEFRN C=C(C)[C@H]1C(=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 562785212 /nfs/dbraw/zinc/78/52/12/562785212.db2.gz WEKRCGPVRZAJPE-ICCILUMWSA-N 0 0 785.042 7.896 1 30 KKEFRN C=C(C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C=CCOC[C@]3([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]21)c1ccccc1SCC ZINC000095612327 562785406 /nfs/dbraw/zinc/78/54/06/562785406.db2.gz CWWPSOKATYWSTE-JGTFOCFPSA-N 0 0 752.967 6.881 1 30 KKEFRN CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN=C(NC#N)SC)NC(=O)C(Cc1cccc2ccccc21)Cc1cccc2ccccc21 ZINC000095614930 562786950 /nfs/dbraw/zinc/78/69/50/562786950.db2.gz 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565.817 5.787 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(C)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000096903249 562797878 /nfs/dbraw/zinc/79/78/78/562797878.db2.gz YWXMUXVCYXXOIN-XNKVRLMRSA-N 0 0 583.835 6.143 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@@]4(C[C@H](c5ccc(Br)cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906664 562798791 /nfs/dbraw/zinc/79/87/91/562798791.db2.gz AODICUCFAVBLJG-GIVBBRGKSA-N 0 0 520.423 5.868 1 30 KKEFRN CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccnn2C)O1 ZINC000096906597 562798807 /nfs/dbraw/zinc/79/88/07/562798807.db2.gz VYPZHBRZZIJJSH-SEVDZJIVSA-N 0 0 563.868 7.241 1 30 KKEFRN Cc1noc(/C=C/c2ccc(C)cc2)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000096907397 562799136 /nfs/dbraw/zinc/79/91/36/562799136.db2.gz HUVQQPQWECCDLZ-KEUGXXJBSA-N 0 0 513.553 5.505 1 30 KKEFRN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)O/N=C2\c3ccccc3-c3c2c(C(F)(F)F)nc2ccc(Br)cc32)C1 ZINC000096907762 562799204 /nfs/dbraw/zinc/79/92/04/562799204.db2.gz RZZRLYKUTGCRGA-JGPIXEOPSA-N 0 0 604.423 6.939 1 30 KKEFRN C=c1c(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)[nH]c(C)c1C(=O)CCCCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000096910850 562800093 /nfs/dbraw/zinc/80/00/93/562800093.db2.gz NPJPHDDULFWUDV-QDFCVDSZSA-N 0 0 647.816 8.311 1 30 KKEFRN NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)cc2)cc1 ZINC000096910931 562800130 /nfs/dbraw/zinc/80/01/30/562800130.db2.gz SIDMMHPAHVMHTL-UHFFFAOYSA-N 0 0 636.557 6.511 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000096910932 562800131 /nfs/dbraw/zinc/80/01/31/562800131.db2.gz XVIZEBJJFLKEAR-UHFFFAOYSA-N 0 0 623.775 6.477 1 30 KKEFRN COc1ccc([C@@H]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1 ZINC000096913663 562800377 /nfs/dbraw/zinc/80/03/77/562800377.db2.gz KRQUESDBUMJYRZ-QGZVFWFLSA-N 0 0 606.553 5.481 1 30 KKEFRN COc1ccc(C(=O)C2=C[C@@H](c3ccccc3C)C(=O)C=C2)c(OCc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c1 ZINC000096915031 562800937 /nfs/dbraw/zinc/80/09/37/562800937.db2.gz OZRBZSRAWWJNBO-HKBQPEDESA-N 0 0 561.682 6.552 1 30 KKEFRN CN1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2-c2ccccc2)CC1 ZINC000096921205 562801342 /nfs/dbraw/zinc/80/13/42/562801342.db2.gz FETFZBQDTPDILQ-ZCTHSVRISA-N 0 0 542.583 5.025 1 30 KKEFRN Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000096921218 562801384 /nfs/dbraw/zinc/80/13/84/562801384.db2.gz MVSCVWRZHWNMNW-VUTHCHCSSA-N 0 0 507.059 5.088 1 30 KKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(O[C@H](C)C(=O)OCC)cc3)cc([C@@H](C)CC)c2oc1=O ZINC000096924080 562802275 /nfs/dbraw/zinc/80/22/75/562802275.db2.gz JMYNQSRTVDDDBE-ASCPSNPBSA-N 0 0 520.578 5.710 1 30 KKEFRN COc1cc(/C=C/C(CC(/C=C/c2ccc(O)c(OC)c2)=N/c2ccc(S(N)(=O)=O)cc2)=N\c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000096927082 562802567 /nfs/dbraw/zinc/80/25/67/562802567.db2.gz BUDZLLBXVRPYKY-WIYVRNNBSA-N 0 0 676.773 5.072 1 30 KKEFRN CC(C)N1c2ccc(C(F)(F)F)cc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O ZINC000096927102 562802590 /nfs/dbraw/zinc/80/25/90/562802590.db2.gz KJUAALNWYDOSAA-JWQCQUIFSA-N 0 0 641.559 6.216 1 30 KKEFRN Brc1ccc(/N=C/c2c(-c3ccccc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 ZINC000096929939 562803179 /nfs/dbraw/zinc/80/31/79/562803179.db2.gz JYHYXXAJMAJZOD-LGJNPRDNSA-N 0 0 503.381 6.367 1 30 KKEFRN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc(Br)cc2)cc1 ZINC000096931322 562803253 /nfs/dbraw/zinc/80/32/53/562803253.db2.gz GAFFEWNTBMQSHG-MLPAPPSSSA-N 0 0 565.405 6.034 1 30 KKEFRN CCCCCCCCC(c1c[nH]c2ccc(Br)cc21)c1c[nH]c2ccc(Br)cc21 ZINC000096932506 562803399 /nfs/dbraw/zinc/80/33/99/562803399.db2.gz WHWIZHCYIFUUDA-UHFFFAOYSA-N 0 0 516.321 9.057 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(C)c1 ZINC000096932708 562803511 /nfs/dbraw/zinc/80/35/11/562803511.db2.gz YEHUZYGWFHPHCO-JUKOORMISA-N 0 0 627.788 7.720 1 30 KKEFRN CCOP(=O)(OCC)[C@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1ccc(OC)cc1 ZINC000096932701 562803534 /nfs/dbraw/zinc/80/35/34/562803534.db2.gz RIUINLHDOIASQE-OUBNOZQMSA-N 0 0 643.787 7.420 1 30 KKEFRN CCOP(=O)(OCC)[C@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1ccc(Cl)cc1 ZINC000096935425 562804114 /nfs/dbraw/zinc/80/41/14/562804114.db2.gz NDFBULHECCNIRC-RPNNYWJASA-N 0 0 648.206 8.065 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(Br)c1 ZINC000096935434 562804123 /nfs/dbraw/zinc/80/41/23/562804123.db2.gz SIOSHRGOYBEAIB-SSXXBGJTSA-N 0 0 692.657 8.174 1 30 KKEFRN Cc1ccc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)cc1C ZINC000096937280 562804147 /nfs/dbraw/zinc/80/41/47/562804147.db2.gz ZOQSWQYCVXOFKE-UHFFFAOYSA-N 0 0 509.784 6.731 1 30 KKEFRN COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccc(O)cc3)c2=S)CC1 ZINC000096937741 562804330 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562805661 /nfs/dbraw/zinc/80/56/61/562805661.db2.gz YXHSISILBZHCDK-UHFFFAOYSA-N 0 0 510.557 6.446 1 30 KKEFRN COc1ccc(F)cc1-c1cccc(-c2nn(CCOS(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)o2)c1 ZINC000098084383 562805682 /nfs/dbraw/zinc/80/56/82/562805682.db2.gz HUYICGBPBXYKTF-UHFFFAOYSA-N 0 0 539.368 5.030 1 30 KKEFRN COc1ccc(Oc2nc3ccc(OC)cc3cc2-c2c(C#N)c3nc4cc(C)ccc4n3c(N)c2C#N)cc1 ZINC000098084382 562805687 /nfs/dbraw/zinc/80/56/87/562805687.db2.gz VENIISMFUCGMEP-UHFFFAOYSA-N 0 0 526.556 6.146 1 30 KKEFRN Cc1ccc(-n2cc(/C=N/n3c(=O)c4ccccc4nc3-c3ccc(Cl)cc3)c(-c3ccncc3)n2)cc1 ZINC000098085174 562805810 /nfs/dbraw/zinc/80/58/10/562805810.db2.gz OBHHHJDHNJGMQP-DPNNOFEESA-N 0 0 516.992 6.155 1 30 KKEFRN COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1ccccc1C(F)(F)F ZINC000100429353 562807105 /nfs/dbraw/zinc/80/71/05/562807105.db2.gz AHILRBSZNAQASC-GEUTYLJLSA-N 0 0 564.969 6.656 1 30 KKEFRN C=CC(C)(C)c1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c[nH]c3c2cccc3CC=C(C)C)=C(N)C1=O ZINC000100767167 562807833 /nfs/dbraw/zinc/80/78/33/562807833.db2.gz OIKSXIVBIQFTSD-UHFFFAOYSA-N 0 0 505.618 6.412 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885184 562808409 /nfs/dbraw/zinc/80/84/09/562808409.db2.gz JNITXAZPXYQJBC-JOMNFKBKSA-N 0 0 533.690 6.912 1 30 KKEFRN CC[C@@]1(c2ccccc2)CC(=O)C([C@H](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1 ZINC000101016345 562808687 /nfs/dbraw/zinc/80/86/87/562808687.db2.gz BYCOHDXJANLRLB-SJHOIFEDSA-N 0 0 581.506 8.537 1 30 KKEFRN CC[C@]1(c2ccccc2)CC(=O)C([C@H]2C[C@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000101017908 562808692 /nfs/dbraw/zinc/80/86/92/562808692.db2.gz SWKKJUWOBCVYMI-GGEWUDOHSA-N 0 0 598.661 9.163 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C ZINC000101047199 562808880 /nfs/dbraw/zinc/80/88/80/562808880.db2.gz SQHXLWMHSVRTFH-GOVKNHNUSA-N 0 0 504.623 7.131 1 30 KKEFRN CO/C1=C\C(C)=C\[C@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)C(=O)[C@H](C)C2=CC(=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O ZINC000101211337 562809999 /nfs/dbraw/zinc/80/99/99/562809999.db2.gz LOMMMCIEBYSLCY-VGRUKHHNSA-N 0 0 598.777 6.123 1 30 KKEFRN C[C@@]1(c2ccccc2)CC(=O)C([C@H](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1 ZINC000101356784 562810398 /nfs/dbraw/zinc/81/03/98/562810398.db2.gz LHCOZKWTLBDTFM-YDYNHKSESA-N 0 0 567.479 8.147 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@@H](c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000101413297 562810598 /nfs/dbraw/zinc/81/05/98/562810598.db2.gz COPWJQCMDFSJPF-AQYVVDRMSA-N 0 0 545.605 8.212 1 30 KKEFRN O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101469621 562810830 /nfs/dbraw/zinc/81/08/30/562810830.db2.gz RBWFMAZMPCMMDJ-JVCXMKTPSA-N 0 0 531.484 5.412 1 30 KKEFRN O=C(/C=C/c1ccco1)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000101917152 562812375 /nfs/dbraw/zinc/81/23/75/562812375.db2.gz JQNXZFIKTUFGPY-UEXCGBIESA-N 0 0 606.480 6.301 1 30 KKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000101961259 562812394 /nfs/dbraw/zinc/81/23/94/562812394.db2.gz KFACDPBZBWTWMN-CHTIKVTKSA-N 0 0 522.432 6.886 1 30 KKEFRN Cc1ccc(Oc2nc3ccc(C)cc3cc2[C@@H]2c3c(c4cc(C)ccc4oc3=O)OC(N)=C2CC#N)cc1 ZINC000101985293 562812441 /nfs/dbraw/zinc/81/24/41/562812441.db2.gz AICCIPCKJDRGJP-HHHXNRCGSA-N 0 0 515.569 6.667 1 30 KKEFRN Cc1ccc(Oc2nc3ccccc3cc2[C@@H]2c3c(c4cc(C)ccc4oc3=O)OC(N)=C2CC#N)cc1 ZINC000101983927 562812442 /nfs/dbraw/zinc/81/24/42/562812442.db2.gz FEVNPWZORGDAON-AREMUKBSSA-N 0 0 501.542 6.359 1 30 KKEFRN Cc1ccc2oc(=O)c3c(c2c1)OC(N)=C(CC#N)[C@H]3c1cc2ccccc2nc1Oc1ccc(Cl)cc1 ZINC000101987088 562812479 /nfs/dbraw/zinc/81/24/79/562812479.db2.gz IXGRRGYQCTVXML-VWLOTQADSA-N 0 0 521.960 6.704 1 30 KKEFRN COc1ccc2nc(Oc3ccccc3)c([C@@H]3c4c(c5ccccc5oc4=O)OC(N)=C3CC#N)cc2c1 ZINC000101985997 562812486 /nfs/dbraw/zinc/81/24/86/562812486.db2.gz YFXONWDIULKITI-RUZDIDTESA-N 0 0 503.514 5.750 1 30 KKEFRN COc1ccc2nc(Oc3ccccc3)c([C@H]3c4c(c5ccccc5oc4=O)OC(N)=C3CC#N)cc2c1 ZINC000101986003 562812492 /nfs/dbraw/zinc/81/24/92/562812492.db2.gz YFXONWDIULKITI-VWLOTQADSA-N 0 0 503.514 5.750 1 30 KKEFRN O=C1C=C(NCCCNc2ccnc3cc(Cl)ccc32)C(=O)C=C1NCCCNc1ccnc2cc(Cl)ccc21 ZINC000102247156 562813002 /nfs/dbraw/zinc/81/30/02/562813002.db2.gz ZEZKMFRKIPPBLO-UHFFFAOYSA-N 0 0 575.500 5.493 1 30 KKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1 ZINC000102689574 562813301 /nfs/dbraw/zinc/81/33/01/562813301.db2.gz LLPLHJIOGDDGTQ-SJCFVWOQSA-N 0 0 560.492 6.978 1 30 KKEFRN O=C(C=Cc1ccccc1)[C@@H](C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944639 562813685 /nfs/dbraw/zinc/81/36/85/562813685.db2.gz OELAZIOOJNXHDH-RWMTUNIVSA-N 0 0 527.882 5.677 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(Br)cc3)=C(C(=O)/C=C/c3ccc(Br)cc3)[C@@H](c3ccccc3)N12 ZINC000102988539 562813900 /nfs/dbraw/zinc/81/39/00/562813900.db2.gz GOWLZWYGIMIJHQ-LWVXFGAMSA-N 0 0 618.394 8.782 1 30 KKEFRN COc1ccc([C@@H]2C(C(=O)/C=C/c3cccs3)=C(/C=C/c3cccs3)N=C3SC=C(C)N32)cc1 ZINC000102991050 562813981 /nfs/dbraw/zinc/81/39/81/562813981.db2.gz MXOZGJBTXADNBF-XTCDMJLFSA-N 0 0 502.686 7.389 1 30 KKEFRN N#C[C@]12C(=O)N3C(=N[C@H](c4ccccc4)N[C@@H]3c3ccccc3)[C@@]1(C#N)[C@@H](c1ccccc1)NC1=C2CCCC1 ZINC000103014212 562814062 /nfs/dbraw/zinc/81/40/62/562814062.db2.gz OIAIDSVKRFHBPE-BEQAMCKWSA-N 0 0 524.628 5.420 1 30 KKEFRN O=C1c2cccc([N+](=O)[O-])c2C(=O)C(Nc2ccccc2C(F)(F)F)=C1Nc1ccccc1C(F)(F)F ZINC000103086637 562814237 /nfs/dbraw/zinc/81/42/37/562814237.db2.gz NQHYGCSHCQOEJL-UHFFFAOYSA-N 0 0 521.373 6.447 1 30 KKEFRN O=C1c2cccc([N+](=O)[O-])c2C(=O)C(Nc2ccc(C(F)(F)F)cc2)=C1Nc1ccc(C(F)(F)F)cc1 ZINC000103090834 562814262 /nfs/dbraw/zinc/81/42/62/562814262.db2.gz WNYHZNDHZJESCL-UHFFFAOYSA-N 0 0 521.373 6.447 1 30 KKEFRN N#Cc1c(N)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)c(C#N)c1-c1cccc(Cl)c1 ZINC000103134060 562814455 /nfs/dbraw/zinc/81/44/55/562814455.db2.gz QXRHQRVPWPYSHJ-KVAAJVFYSA-N 0 0 515.964 5.229 1 30 KKEFRN C=CCn1c2ccc(C)cc2cc([C@@H]2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)c1=O ZINC000103163101 562814579 /nfs/dbraw/zinc/81/45/79/562814579.db2.gz ZYHCTSFTWKUOBJ-RUZDIDTESA-N 0 0 505.570 5.586 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2ccccc2nc1Cl ZINC000103167188 562814624 /nfs/dbraw/zinc/81/46/24/562814624.db2.gz VVFOAJWYAZSGEV-HSZRJFAPSA-N 0 0 535.019 5.830 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103167194 562814638 /nfs/dbraw/zinc/81/46/38/562814638.db2.gz ZMFRSOONWKHUSL-DEOSSOPVSA-N 0 0 565.045 5.839 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2nc1Cl ZINC000103168541 562814663 /nfs/dbraw/zinc/81/46/63/562814663.db2.gz GGVJYRJHIVAELF-QHCPKHFHSA-N 0 0 595.925 6.454 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(C)ccc2nc1Cl ZINC000103186959 562815470 /nfs/dbraw/zinc/81/54/70/562815470.db2.gz VJZHVOYZYSSZGA-VWLOTQADSA-N 0 0 545.083 6.308 1 30 KKEFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-n2c(=O)c3cc(Br)ccc3nc2-c2ccncc2)cc1 ZINC000103187683 562815473 /nfs/dbraw/zinc/81/54/73/562815473.db2.gz CEPOJYFJRHZAEW-KGVSQERTSA-N 0 0 553.372 6.015 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000103189789 562815636 /nfs/dbraw/zinc/81/56/36/562815636.db2.gz XPWIQMXURNGZAC-HSZRJFAPSA-N 0 0 585.919 6.998 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000103189756 562815639 /nfs/dbraw/zinc/81/56/39/562815639.db2.gz DUYXWGFNNLYMMO-QHCPKHFHSA-N 0 0 551.474 6.345 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(C)ccc2nc1Cl ZINC000103189626 562815647 /nfs/dbraw/zinc/81/56/47/562815647.db2.gz MUJSCAUFPDHWCD-DEOSSOPVSA-N 0 0 609.952 6.762 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000103189786 562815651 /nfs/dbraw/zinc/81/56/51/562815651.db2.gz XPWIQMXURNGZAC-QHCPKHFHSA-N 0 0 585.919 6.998 1 30 KKEFRN CCCCCCCC(=O)OC[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000103203820 562816249 /nfs/dbraw/zinc/81/62/49/562816249.db2.gz APDARETZEYFXHJ-RXYILKCJSA-N 0 0 539.625 5.457 1 30 KKEFRN CCCCOC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103204899 562816376 /nfs/dbraw/zinc/81/63/76/562816376.db2.gz PKQWVGUKSCYKAE-UHFFFAOYSA-N 0 0 507.690 5.305 1 30 KKEFRN Cc1c(-c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C ZINC000103206917 562816429 /nfs/dbraw/zinc/81/64/29/562816429.db2.gz NOZBVOYUHFNBJF-NRFANRHFSA-N 0 0 549.899 7.851 1 30 KKEFRN Cc1c(-c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C ZINC000103206915 562816457 /nfs/dbraw/zinc/81/64/57/562816457.db2.gz NOZBVOYUHFNBJF-OAQYLSRUSA-N 0 0 549.899 7.851 1 30 KKEFRN N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(Cl)cc1Cl ZINC000103207562 562816464 /nfs/dbraw/zinc/81/64/64/562816464.db2.gz HVOAAQTUPGRSAP-FYYLOGMGSA-N 0 0 555.809 5.770 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(Cl)cc1F ZINC000103207579 562816470 /nfs/dbraw/zinc/81/64/70/562816470.db2.gz XSRHLXXAQIATHT-JTHBVZDNSA-N 0 0 539.354 5.256 1 30 KKEFRN CCO[C@H](Nc1c(SCC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103216323 562817116 /nfs/dbraw/zinc/81/71/16/562817116.db2.gz DGSJQMMXRXIWHH-HNNXBMFYSA-N 0 0 556.652 7.326 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@H]1c1ccco1 ZINC000103217915 562817243 /nfs/dbraw/zinc/81/72/43/562817243.db2.gz CAVDCTFPPNESMC-FYYLOGMGSA-N 0 0 605.360 6.016 1 30 KKEFRN COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1F ZINC000103218570 562817288 /nfs/dbraw/zinc/81/72/88/562817288.db2.gz WPAVUVBTAZRKBP-UHFFFAOYSA-N 0 0 593.418 5.032 1 30 KKEFRN CCO[C@@H](Nc1c([S@@](C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219162 562817336 /nfs/dbraw/zinc/81/73/36/562817336.db2.gz OTLXPEMVBKJHBK-YSVRNHBLSA-N 0 0 558.624 5.952 1 30 KKEFRN CO[C@H](Nc1c([S@@](C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219170 562817345 /nfs/dbraw/zinc/81/73/45/562817345.db2.gz JFCVKOZJVHCIJO-FZPQWHJUSA-N 0 0 544.597 5.562 1 30 KKEFRN CCCO[C@H](Nc1c([S@@](=O)CC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219062 562817348 /nfs/dbraw/zinc/81/73/48/562817348.db2.gz VXGOSGXIMTZYST-AESQFQPQSA-N 0 0 586.678 6.732 1 30 KKEFRN CC[S@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@@H](OCCF)C(Cl)(Cl)Cl ZINC000103219051 562817353 /nfs/dbraw/zinc/81/73/53/562817353.db2.gz FMKQQCJAXZBZAP-NJHFVCTFSA-N 0 0 590.641 6.291 1 30 KKEFRN CCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N[C@@H](OCCF)C(Cl)(Cl)Cl ZINC000103219184 562817384 /nfs/dbraw/zinc/81/73/84/562817384.db2.gz 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C=CCN1Cc2c(NC(=S)Nc3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@H]1c1ccc(OC)cc1 ZINC000150522954 562843562 /nfs/dbraw/zinc/84/35/62/562843562.db2.gz UWGFLUJBDPFGLU-AREMUKBSSA-N 0 0 668.519 8.850 1 30 KKEFRN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(Br)cc1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(Br)cc1)C(=O)C(=O)C2C(C)C ZINC000150538190 562844055 /nfs/dbraw/zinc/84/40/55/562844055.db2.gz JPIJKTOGMCXTMQ-LZUTUTKMSA-N 0 0 826.582 10.828 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(OCc4ccccc4)cc3)=C(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)[C@@H](c3ccccc3)N12 ZINC000150540097 562844148 /nfs/dbraw/zinc/84/41/48/562844148.db2.gz JNKIOMGHIHZTPL-SQVMYRHOSA-N 0 0 672.850 10.415 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3cc(OC)c(OC)c(OC)c3)N=C3SC=C(C)N3[C@@H]2c2ccccc2)cc(OC)c1OC ZINC000150540103 562844157 /nfs/dbraw/zinc/84/41/57/562844157.db2.gz JXCCYESDYPVFFI-DPIOIXGQSA-N 0 0 640.758 7.309 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(Br)cc3)=C(C(=O)/C=C/c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3)N12 ZINC000150542656 562844257 /nfs/dbraw/zinc/84/42/57/562844257.db2.gz BVDZZJNUTPTNEK-NGZILHBRSA-N 0 0 652.839 9.436 1 30 KKEFRN Nc1c2c(nc(=S)n1-c1ccc(Cl)cc1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1Cl ZINC000150549941 562844558 /nfs/dbraw/zinc/84/45/58/562844558.db2.gz YXLLWQMPGWJGDZ-XMMPIXPASA-N 0 0 659.020 6.913 1 30 KKEFRN CC(C)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000150569079 562845059 /nfs/dbraw/zinc/84/50/59/562845059.db2.gz CYQDFOJXWWPAGS-UHFFFAOYSA-N 0 0 860.491 9.640 1 30 KKEFRN O=C1/C(=N/c2cccc(Cc3cccc(/N=C4\c5ccccc5N(Cc5ccccc5)C4=O)c3)c2)c2ccccc2N1Cc1ccccc1 ZINC000150576354 562845335 /nfs/dbraw/zinc/84/53/35/562845335.db2.gz QQFXIQYHCOUZMC-QEXFJYHKSA-N 0 0 636.755 8.613 1 30 KKEFRN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3C2=O)cc(OC)c1OCc1ccccc1 ZINC000150580095 562845462 /nfs/dbraw/zinc/84/54/62/562845462.db2.gz NKDGRJNFZYRGMH-MNBJERMJSA-N 0 0 628.633 7.337 1 30 KKEFRN COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@@]4(c5ccc(O[C@H](C)[C@H](O)c6ccc(OC)c(OC)c6)c(OC)c5)O[C@@]4(C)[C@H]3C)cc2OC)cc1OC ZINC000150593252 562846386 /nfs/dbraw/zinc/84/63/86/562846386.db2.gz JEWILSUPZXAHPJ-YZUAVVKRSA-N 0 0 746.850 7.089 1 30 KKEFRN CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)oc4c3)cc2o1)c1ccccc1 ZINC000150598876 562846917 /nfs/dbraw/zinc/84/69/17/562846917.db2.gz KKHYMXMATOJJSN-JEGXQRANSA-N 0 0 720.874 7.302 1 30 KKEFRN CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc42)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847443 /nfs/dbraw/zinc/84/74/43/562847443.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 0 0 777.925 7.150 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2cc(I)c(O)c(OC)c2)cc(I)c1O ZINC000150604349 562847674 /nfs/dbraw/zinc/84/76/74/562847674.db2.gz RYDVQGBOHGPOJI-LJFKNHCYSA-N 0 0 620.177 5.062 1 30 KKEFRN O=C(Cc1cc(I)c(Oc2cc(I)c(OC[C@@H]3CO3)c(I)c2)c(I)c1)OC[C@@H]1CO1 ZINC000150604976 562847698 /nfs/dbraw/zinc/84/76/98/562847698.db2.gz YYBLLAGIKZGWNI-STQMWFEESA-N 0 0 859.958 5.159 1 30 KKEFRN O=C(Cc1cc(I)c(Oc2cc(I)c(OC[C@H]3CO3)c(I)c2)c(I)c1)OC[C@H]1CO1 ZINC000150604989 562847733 /nfs/dbraw/zinc/84/77/33/562847733.db2.gz YYBLLAGIKZGWNI-CHWSQXEVSA-N 0 0 859.958 5.159 1 30 KKEFRN C[C@@H](C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000150607670 562848116 /nfs/dbraw/zinc/84/81/16/562848116.db2.gz IHPKWJKSEAEEAP-AQOUDTPCSA-N 0 0 788.980 8.658 1 30 KKEFRN C[C@@H](C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000150607673 562848118 /nfs/dbraw/zinc/84/81/18/562848118.db2.gz IHPKWJKSEAEEAP-KKLWWLSJSA-N 0 0 788.980 8.658 1 30 KKEFRN COc1ccc2nc(NCC(=O)Oc3ccc(C=CC(=O)CC(=O)C=Cc4ccc(OC(=O)CNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1 ZINC000150608870 562848206 /nfs/dbraw/zinc/84/82/06/562848206.db2.gz FNVJHNALAZYLRT-NXZHAISVSA-N 0 0 808.891 7.230 1 30 KKEFRN C=C1C[C@](Cn2ncc(=O)n(C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000150610318 562848338 /nfs/dbraw/zinc/84/83/38/562848338.db2.gz HDPVQWVKODQOIF-RGULYWFUSA-N 0 0 637.692 5.536 1 30 KKEFRN CCCCCCC[C@H]1[C@H](CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000150610726 562848374 /nfs/dbraw/zinc/84/83/74/562848374.db2.gz XVZZSRVIPPWEJZ-LQIANJRASA-N 0 0 665.849 5.899 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccccc3O)sc2C(C)(C)C1 ZINC000150613552 562848713 /nfs/dbraw/zinc/84/87/13/562848713.db2.gz BOYDSJRWSWRATE-IECPFHNRSA-N 0 0 728.101 10.093 1 30 KKEFRN CC[C@@H](C)CCCCCCC(=CC(=O)C1=C2C=C(C[C@@H](O)CO)C(=CNCc3ccccc3)C(=O)[C@]2(C)OC1=O)NCc1ccccc1 ZINC000150620650 562848862 /nfs/dbraw/zinc/84/88/62/562848862.db2.gz MYNNNDXOJRTLRM-WMLQGTCWSA-N 0 0 654.848 6.154 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(F)(F)F ZINC000164696619 562849661 /nfs/dbraw/zinc/84/96/61/562849661.db2.gz AFGRSHLQUGJVBA-RTWAWAEBSA-N 0 0 624.508 6.473 1 30 KKEFRN N#Cc1ccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000165223654 562849880 /nfs/dbraw/zinc/84/98/80/562849880.db2.gz OGNYCHOYJFWHQX-UHFFFAOYSA-N 0 0 821.356 7.859 1 30 KKEFRN N#Cc1cccc(-c2cccc3c2CC[C@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@@H](O)C(F)(F)F)c1 ZINC000169290227 562851772 /nfs/dbraw/zinc/85/17/72/562851772.db2.gz ZHCGXQXIFZHXAG-ISKFKSNPSA-N 0 0 538.463 6.879 1 30 KKEFRN CCCCCO/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169297752 562852584 /nfs/dbraw/zinc/85/25/84/562852584.db2.gz DXBDSPLWAKPLSY-NLYQSGHQSA-N 0 0 613.836 7.309 1 30 KKEFRN COc1ccc(CNC(=O)c2cc3c(c(-c4cccc(-c5ccc(C#N)cc5)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)cc1 ZINC000169298743 562852677 /nfs/dbraw/zinc/85/26/77/562852677.db2.gz JYXARMWTMOZTGK-VRESAINUSA-N 0 0 608.764 5.927 1 30 KKEFRN N#Cc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1 ZINC000169300874 562852840 /nfs/dbraw/zinc/85/28/40/562852840.db2.gz DFGJLUJLBXTMOK-DSPMFFIESA-N 0 0 530.672 5.552 1 30 KKEFRN COc1cc(OC)c(C(=O)/C=C/c2ccc(/C=C/C(=O)c3c(OC)cc(OC)cc3OC)cc2)c(OC)c1 ZINC000169306891 562853673 /nfs/dbraw/zinc/85/36/73/562853673.db2.gz XUCKPCJLVOPMCD-PHEQNACWSA-N 0 0 518.562 5.530 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309952 562854513 /nfs/dbraw/zinc/85/45/13/562854513.db2.gz TYGNXIWCZWCLDS-UHFFFAOYSA-N 0 0 572.496 8.144 1 30 KKEFRN Clc1cccc(NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 ZINC000169309938 562854532 /nfs/dbraw/zinc/85/45/32/562854532.db2.gz IQUFRYFNAWGEAB-UHFFFAOYSA-N 0 0 639.414 10.222 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309957 562854557 /nfs/dbraw/zinc/85/45/57/562854557.db2.gz IUDTYFGXOZZBCD-UHFFFAOYSA-N 0 0 600.550 8.924 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)c2c1C=CC(C)(C)O2 ZINC000169311477 562855135 /nfs/dbraw/zinc/85/51/35/562855135.db2.gz HWGJYQAFPBVDQH-ACCUITESSA-N 0 0 517.547 7.797 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2ccc3ccn(Cc4cccc(Br)c4)c3c2)c2c1C=CC(C)(C)O2 ZINC000169311491 562855218 /nfs/dbraw/zinc/85/52/18/562855218.db2.gz TUCZMLGHYQLEOL-DHZHZOJOSA-N 0 0 528.446 7.541 1 30 KKEFRN Cn1ccc2cc(/C=C/C(=O)c3ccc(OS(=O)(=O)c4cccc(C(F)(F)F)c4)c4c3OC(C)(C)C=C4)ccc21 ZINC000169311881 562855233 /nfs/dbraw/zinc/85/52/33/562855233.db2.gz WAGRERGYVOWJKC-DHZHZOJOSA-N 0 0 567.585 7.045 1 30 KKEFRN N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)c(Cl)c3)n2)nc1-c1ccc2c(c1)OCO2 ZINC000169312315 562855320 /nfs/dbraw/zinc/85/53/20/562855320.db2.gz NNKHQNIHXUNRAI-UHFFFAOYSA-N 0 0 514.419 6.049 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Br)c7c8c6c5[C@@H](OC(C)(C)[C@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O ZINC000169327417 562858081 /nfs/dbraw/zinc/85/80/81/562858081.db2.gz ZZWQUPXJSYFQBQ-JKPSMKLGSA-N 0 0 678.664 5.771 1 30 KKEFRN O=C(/C=C/c1ccc(OCc2cccc(I)c2)cc1)/C=C/c1cccc(Cl)c1Cl ZINC000169330341 562858674 /nfs/dbraw/zinc/85/86/74/562858674.db2.gz JDLIGDMZVMFWEK-CRALUGIISA-N 0 0 535.208 7.473 1 30 KKEFRN CCCCCCCCCCCCCCCCO[P@](=O)(OCCC#N)OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000169341353 562860868 /nfs/dbraw/zinc/86/08/68/562860868.db2.gz FYUILALXUBIZEN-GZDXMLPZSA-N 0 0 581.691 6.852 1 30 KKEFRN CCCCCCCCCCCCCCCCC[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CCCCCCCCC1=C[C@H](C)OC1=O ZINC000169343737 562861226 /nfs/dbraw/zinc/86/12/26/562861226.db2.gz YPRPVXUIEFCQKF-YAVBCHOCSA-N 0 0 532.850 9.775 1 30 KKEFRN CCCCCCCCCCC[C@H](CCOc1ccc(C(=O)OC)cc1)OS(=O)(=O)c1ccc(C)cc1 ZINC000169344807 562861467 /nfs/dbraw/zinc/86/14/67/562861467.db2.gz LLFIJVDLZHOUDL-HHHXNRCGSA-N 0 0 518.716 7.246 1 30 KKEFRN COc1cc(/C=C2\CCC/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1 ZINC000169346364 562861773 /nfs/dbraw/zinc/86/17/73/562861773.db2.gz LHUBCMWOBFRCDW-OQIGUVFWSA-N 0 0 546.663 8.082 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)CCCC)[C@H](OC(=O)CCCC)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O ZINC000169346733 562861838 /nfs/dbraw/zinc/86/18/38/562861838.db2.gz IRTMJXTWUCSEQS-LJSBIDRLSA-N 0 0 500.676 6.598 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@H](OC(=O)c3ccco3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000169346707 562861846 /nfs/dbraw/zinc/86/18/46/562861846.db2.gz ISHLFNZIPUTNQS-NABSPOIRSA-N 0 0 520.578 5.683 1 30 KKEFRN C=C1CCC[C@@H]2Nc3c(cc(Br)cc3F)[C@]12CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000169347586 562862029 /nfs/dbraw/zinc/86/20/29/562862029.db2.gz NAQBRXQHBYRDSN-FPOVZHCZSA-N 0 0 533.385 5.748 1 30 KKEFRN COc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000169349435 562862516 /nfs/dbraw/zinc/86/25/16/562862516.db2.gz GFVBMLCFPUXLPM-ROTAYESASA-N 0 0 649.507 8.048 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000169349423 562862523 /nfs/dbraw/zinc/86/25/23/562862523.db2.gz PJAPWIDTOIAQFH-DEOSSOPVSA-N 0 0 558.394 7.113 1 30 KKEFRN CNCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000169350660 562862888 /nfs/dbraw/zinc/86/28/88/562862888.db2.gz GRFISUHGNXTIQQ-AWTOMRQRSA-N 0 0 555.800 6.271 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccccc3N)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353323 562863466 /nfs/dbraw/zinc/86/34/66/562863466.db2.gz ODPLEFVFDKTXHL-SGLKGKARSA-N 0 0 612.818 5.371 1 30 KKEFRN CC[C@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCCC1 ZINC000169362424 562864251 /nfs/dbraw/zinc/86/42/51/562864251.db2.gz DYEPEFJUKDOZFQ-SIKLNZKXSA-N 0 0 635.535 6.677 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCC#N)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000169362659 562864260 /nfs/dbraw/zinc/86/42/60/562864260.db2.gz DCFFUTFQUPFYIO-SIKLNZKXSA-N 0 0 649.518 6.994 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(CC/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000169366350 562864489 /nfs/dbraw/zinc/86/44/89/562864489.db2.gz DRIFOMQTURXPKD-WIBLOEIISA-N 0 0 693.969 8.636 1 30 KKEFRN CCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)c(CC)c4CC)C1=CCC(C#N)(C#N)C(C#N)(C#N)[C@@]31CC ZINC000169366514 562864497 /nfs/dbraw/zinc/86/44/97/562864497.db2.gz PRBSAHLEOONKMA-HUESYALOSA-N 0 0 660.870 9.169 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)CO)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000169370111 562864748 /nfs/dbraw/zinc/86/47/48/562864748.db2.gz FSOOHHJBJNAFHK-MPMSRAPNSA-N 0 0 664.927 8.658 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H](OC(C)=O)[C@@H]2C4=CC(C)(C)OC2(C)C)C2=C([C@H]31)[C@@]1(C)[C@H](C2)CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@@]21C ZINC000169370444 562864773 /nfs/dbraw/zinc/86/47/73/562864773.db2.gz BXBVLCILHFPNHL-KJAZSGKRSA-N 0 0 733.990 8.983 1 30 KKEFRN CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1 ZINC000169698927 562867487 /nfs/dbraw/zinc/86/74/87/562867487.db2.gz ASCLKPXIARRCAB-PPTMTGTBSA-N 0 0 575.084 6.083 1 30 KKEFRN CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCC(F)(F)C(F)(F)F)c(N4CCOCC4)cc3n2CC(F)F)c1Cl ZINC000169700947 562867854 /nfs/dbraw/zinc/86/78/54/562867854.db2.gz WRYGPWNEFWFYBP-UHFFFAOYSA-N 0 0 715.498 6.778 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)F)c1Cl ZINC000169701054 562867964 /nfs/dbraw/zinc/86/79/64/562867964.db2.gz KUJBZPADEXRAIK-UHFFFAOYSA-N 0 0 763.542 8.918 1 30 KKEFRN Cn1c2cc(OCC(F)F)c(C(=O)NCC(F)(F)F)cc2nc1Nc1c(F)ccc(CNC(=O)C(C)(C)C)c1F ZINC000169703076 562868592 /nfs/dbraw/zinc/86/85/92/562868592.db2.gz SCMIQXAGUVCBHU-UHFFFAOYSA-N 0 0 577.501 5.193 1 30 KKEFRN O=C(NCC(F)(F)F)Nc1cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn32)cc(C(F)(F)F)c1 ZINC000169704742 562869117 /nfs/dbraw/zinc/86/91/17/562869117.db2.gz FGXQLECJGRJKMH-UHFFFAOYSA-N 0 0 548.369 6.180 1 30 KKEFRN COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(-c2csc(C)n2)c1 ZINC000169704813 562869150 /nfs/dbraw/zinc/86/91/50/562869150.db2.gz TZVSPCXNAFDMPK-UHFFFAOYSA-N 0 0 517.614 6.680 1 30 KKEFRN CCc1ccc(C#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705426 562869333 /nfs/dbraw/zinc/86/93/33/562869333.db2.gz WORAYMUWOFHGGE-MHZLTWQESA-N 0 0 529.471 7.930 1 30 KKEFRN CCc1ccc(C#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705425 562869335 /nfs/dbraw/zinc/86/93/35/562869335.db2.gz WORAYMUWOFHGGE-HHHXNRCGSA-N 0 0 529.471 7.930 1 30 KKEFRN COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C#N)C3=O)c(OC)n1 ZINC000169705586 562869487 /nfs/dbraw/zinc/86/94/87/562869487.db2.gz AHWLLVQJHLCKBM-QFIPXVFZSA-N 0 0 549.418 5.866 1 30 KKEFRN COc1ccc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705605 562869514 /nfs/dbraw/zinc/86/95/14/562869514.db2.gz GERLYFGVNAOEIU-HHHXNRCGSA-N 0 0 539.998 6.620 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000169705775 562869651 /nfs/dbraw/zinc/86/96/51/562869651.db2.gz RJEPDAUFWBISTE-MUUNZHRXSA-N 0 0 551.050 6.492 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1C)N(c1cccc(Cl)c1F)C2=O ZINC000169705770 562869659 /nfs/dbraw/zinc/86/96/59/562869659.db2.gz YPJZWJQOABXYTF-MHZLTWQESA-N 0 0 555.013 6.323 1 30 KKEFRN COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)c(F)c1)N(c1cccc(Cl)c1F)C2=O ZINC000169705785 562869685 /nfs/dbraw/zinc/86/96/85/562869685.db2.gz LUZOCJAWBOFFDE-HSZRJFAPSA-N 0 0 563.996 5.549 1 30 KKEFRN 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529.725 5.968 1 30 KKEFRN CCCCCCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 ZINC000223385230 562880143 /nfs/dbraw/zinc/88/01/43/562880143.db2.gz FBXNNNTYECGKFG-XIFFEERXSA-N 0 0 557.779 6.748 1 30 KKEFRN COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O ZINC000224063028 562880235 /nfs/dbraw/zinc/88/02/35/562880235.db2.gz PMPUDZCQKFOGSX-HHHXNRCGSA-N 0 0 562.457 5.940 1 30 KKEFRN COc1cnc(C#N)cc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O ZINC000224064785 562880238 /nfs/dbraw/zinc/88/02/38/562880238.db2.gz LXJBEGXWXSMNHG-MUUNZHRXSA-N 0 0 546.458 6.944 1 30 KKEFRN Cc1cc(Cl)ccc1[C@H]1c2c(nn(-c3ccc(C#N)cc3C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F ZINC000224060943 562880242 /nfs/dbraw/zinc/88/02/42/562880242.db2.gz VCGVUTSFODIAFH-NDEPHWFRSA-N 0 0 533.434 7.680 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(C=CC=C(C)C(=O)NC)C(=O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@H]1C3=O ZINC000253633038 562882028 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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299832653 562885860 /nfs/dbraw/zinc/88/58/60/562885860.db2.gz QJTLCLPGVHMWAK-JVRMVBBZSA-N 0 0 549.818 6.406 1 30 KKEFRN CC[C@]1(OC(=O)[C@@H](CC(C)C)NC(Cc2ccc(OC)cc2)=NS(=O)(=O)c2ccc(C)cc2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000299833236 562886130 /nfs/dbraw/zinc/88/61/30/562886130.db2.gz NCHZBERHQKWNJI-DFABAFTESA-N 0 0 762.885 5.982 1 30 KKEFRN C[C@@H]1CC[C@]2(C(=O)Nc3cccc(F)c3)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C ZINC000299833598 562886220 /nfs/dbraw/zinc/88/62/20/562886220.db2.gz YTMLLZRHWKHWGD-SUCQNGCESA-N 0 0 595.796 5.905 1 30 KKEFRN O=c1c2ccccc2nc2n(/N=C/c3cccs3)c(Cc3ccccc3Nc3c(Cl)cccc3Cl)nn21 ZINC000299834417 562886467 /nfs/dbraw/zinc/88/64/67/562886467.db2.gz XTPBBHGKYUNFGU-OKCVXOCRSA-N 0 0 545.455 6.629 1 30 KKEFRN S=c1n(CN2CCOCC2)nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1/N=C/c1ccco1 ZINC000299834726 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OYDWFMOFPFVWOE-FVHXAHSCSA-N 0 0 535.610 7.057 1 30 KKEFRN O=C(Nc1ccc(Oc2ccnc3[nH]ccc32)c(F)c1)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1C(F)(F)F ZINC000653730848 562909477 /nfs/dbraw/zinc/90/94/77/562909477.db2.gz LKXFTIYQORPZAZ-UHFFFAOYSA-N 0 0 584.839 6.970 1 30 KKEFRN CC[C@]1(OC(=O)C/N=C(/Cc2ccc(OC)cc2)NS(=O)(=O)c2ccc3ccccc3c2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000653733781 562909600 /nfs/dbraw/zinc/90/96/00/562909600.db2.gz SFTZUSRSQZJYPC-RWYGWLOXSA-N 0 0 742.810 5.412 1 30 KKEFRN CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](C)/N=C(/Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1 ZINC000653740641 562910167 /nfs/dbraw/zinc/91/01/67/562910167.db2.gz JOIPPTNGGLZDEO-KHMLVVKISA-N 0 0 753.277 6.163 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4ccncc4)nn3)CC[C@]12C ZINC000653740632 562910175 /nfs/dbraw/zinc/91/01/75/562910175.db2.gz IFTOANMIEVETHD-NNPVZWILSA-N 0 0 615.907 9.338 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)/C(=C/c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)C[C@]12C ZINC000653741168 562910209 /nfs/dbraw/zinc/91/02/09/562910209.db2.gz KHJLKEOEDPIVCM-JSPWDYBPSA-N 0 0 738.457 11.865 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)/C(=C/c3ccc(OCc4cn(-c5ccc(F)cc5)nn4)cc3)C[C@]12C ZINC000653741170 562910231 /nfs/dbraw/zinc/91/02/31/562910231.db2.gz KHYOJOAJVQMXNX-JSPWDYBPSA-N 0 0 722.002 11.351 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4c(Cl)cc([N+](=O)[O-])cc4Cl)nn3)CC[C@@]21C ZINC000653745057 562910335 /nfs/dbraw/zinc/91/03/35/562910335.db2.gz YPXNANYOLSSZIP-KABPZOPQSA-N 0 0 728.806 11.158 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](Sc1ccccc1)C1=CCOC1=O ZINC000653758735 562911218 /nfs/dbraw/zinc/91/12/18/562911218.db2.gz VXBFPGMMVNWWCC-VAUJCFSRSA-N 0 0 526.695 5.904 1 30 KKEFRN CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)[O-])c2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653760984 562911334 /nfs/dbraw/zinc/91/13/34/562911334.db2.gz VESHBUHVRXGJNM-XXJPWZBZSA-N 0 0 565.755 5.233 1 30 KKEFRN CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1-c1cnn(CC(=O)N(C)C)c1 ZINC000653771329 562911778 /nfs/dbraw/zinc/91/17/78/562911778.db2.gz LAQBNVYCKIYCNP-UHFFFAOYSA-N 0 0 539.680 5.835 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S@@](C)=O)cc5)c5ccc(F)cc54)c(OCCOC)cc32)c1 ZINC000653790195 562912571 /nfs/dbraw/zinc/91/25/71/562912571.db2.gz OELAVMLVPUMGTF-IUACFTFJSA-N 0 0 717.819 7.596 1 30 KKEFRN O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000653810884 562913830 /nfs/dbraw/zinc/91/38/30/562913830.db2.gz LOBXUAYHRXTBME-UHFFFAOYSA-N 0 0 671.907 8.611 1 30 KKEFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(C#N)cc2)N(c2ccccc2)[C@@H]1c1cccnc1 ZINC000653812718 562913882 /nfs/dbraw/zinc/91/38/82/562913882.db2.gz TUOFUHMQQPCTOG-IGYGKHONSA-N 0 0 500.602 6.575 1 30 KKEFRN CCCCCCCCC(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653813409 562913987 /nfs/dbraw/zinc/91/39/87/562913987.db2.gz SYRKQASLOZSZOB-HSZRJFAPSA-N 0 0 528.537 7.761 1 30 KKEFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1 ZINC000653821708 562914130 /nfs/dbraw/zinc/91/41/30/562914130.db2.gz VUCAOBMPSJTWFL-DEOSSOPVSA-N 0 0 634.512 5.936 1 30 KKEFRN C[C@@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000653822661 562914157 /nfs/dbraw/zinc/91/41/57/562914157.db2.gz NQNUVQYHNNSGHT-MRXNPFEDSA-N 0 0 536.372 6.133 1 30 KKEFRN COC(=O)/C(C)=C\C[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@@]431)OC(C)(C)C=C6)C2=O ZINC000653823198 562914237 /nfs/dbraw/zinc/91/42/37/562914237.db2.gz ZJIJKCZRMSVHRI-JAGCOKFDSA-N 0 0 574.670 5.601 1 30 KKEFRN CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc(=O)c2c3CCCC2)c1 ZINC000653825386 562914390 /nfs/dbraw/zinc/91/43/90/562914390.db2.gz HAZCMESEHYLZER-UHFFFAOYSA-N 0 0 534.697 6.632 1 30 KKEFRN CO/N=C(\Cl)CCC/C=C(/c1cc2c(oc(=O)n2C)c(C)c1)c1cc(C)c(OC)c(C(=O)SC)c1 ZINC000653831316 562914596 /nfs/dbraw/zinc/91/45/96/562914596.db2.gz NFSVJQIMGDIFSY-MCPDHPEYSA-N 0 0 517.047 6.061 1 30 KKEFRN CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N ZINC000653834966 562914661 /nfs/dbraw/zinc/91/46/61/562914661.db2.gz LXBIVXKQYPZTSX-UHFFFAOYSA-N 0 0 613.737 7.155 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC ZINC000653842156 562914923 /nfs/dbraw/zinc/91/49/23/562914923.db2.gz VXUWFGJPKJYXFA-WFYKWJGLSA-N 0 0 637.689 6.144 1 30 KKEFRN COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCCCCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1 ZINC000653845410 562915157 /nfs/dbraw/zinc/91/51/57/562915157.db2.gz RVKGQMJIHNSFKD-MLHBKYQTSA-N 0 0 621.690 6.526 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(F)(F)F)n2)CC1 ZINC000653849913 562915423 /nfs/dbraw/zinc/91/54/23/562915423.db2.gz UUQLQGIZXAZPFU-JOMNFKBKSA-N 0 0 732.644 7.826 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)cc1 ZINC000653849936 562915456 /nfs/dbraw/zinc/91/54/56/562915456.db2.gz YQPNPGALBORESB-NWMLYGLHSA-N 0 0 512.602 6.511 1 30 KKEFRN Clc1ccc(CN=Nc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3-c2cccc(Cl)c2)cc1 ZINC000653851555 562915557 /nfs/dbraw/zinc/91/55/57/562915557.db2.gz NBWIGZSLLBEVFZ-ODNPBWNPSA-N 0 0 534.450 8.507 1 30 KKEFRN Clc1ccc(-n2c3ncnc(N=NCc4ccccc4)c3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000653851519 562915559 /nfs/dbraw/zinc/91/55/59/562915559.db2.gz CPBSRWVXSPRWTJ-JEPNHJGPSA-N 0 0 500.005 7.854 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)NCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(N)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653851978 562915588 /nfs/dbraw/zinc/91/55/88/562915588.db2.gz PWMRDQNCYGNDPU-JQZNTOQOSA-N 0 0 584.842 6.787 1 30 KKEFRN O[C@@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653859567 562915925 /nfs/dbraw/zinc/91/59/25/562915925.db2.gz GKYRYJNTQDILDD-XZOQPEGZSA-N 0 0 565.432 6.756 1 30 KKEFRN N#Cc1cccc(C[C@]2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)c1 ZINC000653859717 562915944 /nfs/dbraw/zinc/91/59/44/562915944.db2.gz YQVHFOYKRXWSNM-DNQXCXABSA-N 0 0 506.446 5.729 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O ZINC000653882164 562916800 /nfs/dbraw/zinc/91/68/00/562916800.db2.gz SNQWQJRPLHXQDB-UHFFFAOYSA-N 0 0 726.675 5.796 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1 ZINC000653907580 562917598 /nfs/dbraw/zinc/91/75/98/562917598.db2.gz GWXUFXULPMHRCK-UHFFFAOYSA-N 0 0 710.676 6.091 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 ZINC000653907659 562917654 /nfs/dbraw/zinc/91/76/54/562917654.db2.gz ZYJONYNPPDAAHR-UHFFFAOYSA-N 0 0 666.225 5.981 1 30 KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@@H]([C@@](C)(O)Cc2ccc(O)cc2)CC#Cc2ccccc2CC1 ZINC000085490547 565126111 /nfs/dbraw/zinc/12/61/11/565126111.db2.gz HXRUKQJTIUTPFY-DQCPTUDYSA-N 0 0 689.934 6.363 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@H]2[C@@H](C#Cc3ccccc3CC1)C=CC[C@@H]2O ZINC000085490665 565126122 /nfs/dbraw/zinc/12/61/22/565126122.db2.gz LMJPJVNHBAQPPY-LJDKOGOCSA-N 0 0 607.832 5.211 1 30 biogenic,in-vitro KKEFRN C=C1[C@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C ZINC000085540594 565138706 /nfs/dbraw/zinc/13/87/06/565138706.db2.gz RDKGWOCOLMOGRF-GTRTTYDVSA-N 0 0 606.712 5.014 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1cc3ccc(O)c(c3cc1CO)CC#CO[C@@H](C[C@@H]1CC(=O)C=C[C@H]1CCCCc1ccccc1)CC(=O)CC2 ZINC000085596048 565154103 /nfs/dbraw/zinc/15/41/03/565154103.db2.gz BULCSVNPKDBQSD-YRGNFWKISA-N 0 0 686.845 8.467 1 30 biogenic,in-vitro KKEFRN CCc1cc(O)c2c3ccc(cc13)COc1cc(ccc1OC)CCC(=O)C[C@H](CCCCCCCc1ccccc1)OC#CC2 ZINC000085596084 565154812 /nfs/dbraw/zinc/15/48/12/565154812.db2.gz UQCBHAHKIYIIDP-DHUJRADRSA-N 0 0 618.814 9.073 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H]([C@@H]2CC#C[C@H]3CCCC[C@H]3Oc3cc(ccc3O)C2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1 ZINC000085597235 565156689 /nfs/dbraw/zinc/15/66/89/565156689.db2.gz DGUCTNPDQNJADO-CKEKEKJLSA-N 0 0 627.734 6.175 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840768 571745434 /nfs/dbraw/zinc/74/54/34/571745434.db2.gz NYSQCLMCGRAJJQ-AREMUKBSSA-N 0 0 537.719 6.805 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165291 571759702 /nfs/dbraw/zinc/75/97/02/571759702.db2.gz PAFOXYLFALKPOE-BKAVPCLVSA-O 0 0 578.792 7.328 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165367 571760352 /nfs/dbraw/zinc/76/03/52/571760352.db2.gz YBDFPZJQBYCWBA-WMTBOZPISA-N 0 0 503.617 5.353 1 30 endogenous,in-man KKEFRN C=CCCCCC[C@@H]1O[C@H]1CC#CC#C[C@@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000085831941 571788929 /nfs/dbraw/zinc/78/89/29/571788929.db2.gz BFPKTKVUPNVZLI-KCLOQCAJSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C)C(=O)O4 ZINC000095619984 571799350 /nfs/dbraw/zinc/79/93/50/571799350.db2.gz MKDSBDQLSLPNOQ-NADPFSQWSA-N 0 0 512.687 5.016 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625628 571800263 /nfs/dbraw/zinc/80/02/63/571800263.db2.gz PDGGOMMJKLWQJC-NPVKZITISA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000100784901 571842246 /nfs/dbraw/zinc/84/22/46/571842246.db2.gz PDGGOMMJKLWQJC-PDBIDONNSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000100784907 571842264 /nfs/dbraw/zinc/84/22/64/571842264.db2.gz JXOBLOUJGKKGGQ-SUVCOTCJSA-N 0 0 558.844 9.276 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000104384882 571843294 /nfs/dbraw/zinc/84/32/94/571843294.db2.gz WFSPRUOXILQGMQ-WTKUQOAPSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN 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)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351249 571850611 /nfs/dbraw/zinc/85/06/11/571850611.db2.gz YTPWZBXRZAQHQB-UEODYSSUSA-N 0 0 661.844 5.900 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@H](O)CC1(C)C)C(O)=CC(=O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100781324 574412252 /nfs/dbraw/zinc/41/22/52/574412252.db2.gz WSLGBPCJDUQFND-HSOWOJDGSA-N 0 0 598.868 9.139 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100781510 574412309 /nfs/dbraw/zinc/41/23/09/574412309.db2.gz PLVBBQBJTBWTDY-WPTGTVEGSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CCCCCCC[C@H](O)[C@H](O)CCCCC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781645 574412364 /nfs/dbraw/zinc/41/23/64/574412364.db2.gz ZJOXRHQHOYSIEO-GDHMPRGOSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN COc1ccc(C(=O)OC[C@]2(C)CC[C@]3(C)CC[C@@]4(C)C5=C(CC[C@@]4(C)[C@@H]3C2)[C@@]2(C)CC[C@@H](OC(=O)c3ccc(OC)cc3)C(C)(C)[C@@H]2CC5=O)cc1 ZINC000150354130 574412778 /nfs/dbraw/zinc/41/27/78/574412778.db2.gz XIPDKLJUGQQUJU-GTTBNEEQSA-N 0 0 724.979 10.211 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCC[C@@H](CSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226653 717128481 /nfs/dbraw/zinc/12/84/81/717128481.db2.gz YHFXIWUSWCMHPO-SVBPBHIXSA-O 0 0 556.811 7.071 1 30 KKEFRN CCCCCCCC[C@@H](CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1 ZINC000043409529 717129055 /nfs/dbraw/zinc/12/90/55/717129055.db2.gz HQZCYPBTPAMAAJ-MFMCTBQISA-O 0 0 558.761 7.343 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[C@H](COC(C)=O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189118 717145559 /nfs/dbraw/zinc/14/55/59/717145559.db2.gz JUWCSFLOVIGUFS-MUUNZHRXSA-O 0 0 552.754 7.036 1 30 KKEFRN C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)[C@@H](C)CC)CC(C)=C([C@@H](OC(C)=O)C[C@]2(C)CC[C@@H]1OC(C)=O)C3(C)C ZINC000095919094 291894918 /nfs/dbraw/zinc/89/49/18/291894918.db2.gz USNOOZXSAIYFCE-CSJTWDBDSA-N 0 0 546.701 5.478 1 30 biogenic,in-vitro KKEFRN C=CCCCCCCCCC/C=C1/C(=O)OC(=C)[C@H]1OC(=O)/C(=C\CCCCCCCCCC=C)[C@H](O)C(C)=O ZINC000103548976 291897417 /nfs/dbraw/zinc/89/74/17/291897417.db2.gz HQQOJVMXCBEZGU-MGOZYGQMSA-N 0 0 556.784 8.165 1 30 biogenic,in-vitro KKEFRN CC(C)=CCCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)CC(=O)C3(CCC=C(C)C)CCC=C(C)C ZINC000100003101 291911047 /nfs/dbraw/zinc/91/10/47/291911047.db2.gz DIODNTBFNLYBJR-UHFFFAOYSA-N 0 0 502.695 8.827 1 30 biogenic,in-vitro KKEFRN CC1(C)CC[C@@]2(CO)[C@H](C1)C1=CC(=O)[C@H]3[C@@](C)(CC[C@H]4[C@]3(C3CCCCC3)CC[C@H](O)[C@@]4(C)[C@H](O)CO)[C@]1(C)C[C@@H]2O ZINC000085546036 291914541 /nfs/dbraw/zinc/91/45/41/291914541.db2.gz GSZYEKPCSLJLGN-SMSZHCJWSA-N 0 0 586.854 5.185 1 30 biogenic,in-vitro KKEFRN CC1(C)[C@@H](C(=O)/C=C/c2ccc(O)cc2)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12 ZINC000070457346 291915166 /nfs/dbraw/zinc/91/51/66/291915166.db2.gz FISRZVGKIIDWOL-IXPNCUBESA-N 0 0 570.858 9.305 1 30 biogenic,in-vitro KKEFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000085645943 291922712 /nfs/dbraw/zinc/92/27/12/291922712.db2.gz YSXDURFMHDUCMP-BQXPDDNPSA-N 0 0 668.912 6.865 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCO[C@@]1(O)c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000086047355 291925662 /nfs/dbraw/zinc/92/56/62/291925662.db2.gz ABZUEKDPGNIZLP-MGBGTMOVSA-N 0 0 556.740 7.312 1 30 biogenic,in-vitro KKEFRN CCCCCc1ccccc1CCCC[C@@H]1C=CC(=O)C[C@H]1C[C@H]1CC(=O)CCc2ccc(OC)c(c2)OCc2ccc3c(c2)c(CC)cc(O)c3CC#CO1 ZINC000150347062 291936164 /nfs/dbraw/zinc/93/61/64/291936164.db2.gz CGUXKNQRSAMMIV-RXRXCYLJSA-N 0 0 755.008 11.269 1 30 biogenic,in-vitro KKEFRN CCc1cc(O)c2c3c4cc(cc13)COc1cc(ccc1OC)CCC(=O)C[C@H](C[C@@H]1CC(=O)C=C[C@H]1CCCCc1ccccc1)OC#C[C@H]2CC4 ZINC000150347039 291948377 /nfs/dbraw/zinc/94/83/77/291948377.db2.gz DMSJLWDOHQZQDI-DIMRTEQESA-N 0 0 710.911 10.024 1 30 biogenic,in-vitro KKEFRN COC(=O)/C(C)=C/C[C@]12OC(C)(C)[C@H]3C[C@](OC)(C=C4C(=O)c5c(O)c(CC=C(C)C)c6c(c5O[C@@]431)C(C)(C)[C@H](C)O6)C2=O ZINC000095915106 291957351 /nfs/dbraw/zinc/95/73/51/291957351.db2.gz GLWVKEXUTBAGCF-BGXZQOKBSA-N 0 0 606.712 5.245 1 30 biogenic,in-vitro KKEFRN COC(=O)[C@@]12C(=O)C=C([C@@H]3CC[C@@H](OC(=O)c4ccc(Br)cc4)C4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)[C@@H](C)[C@]1(C)CC[C@H]2C ZINC000095909804 291957894 /nfs/dbraw/zinc/95/78/94/291957894.db2.gz RBQAPWULZNKMRX-RWQFFJHFSA-N 0 0 723.701 7.236 1 30 biogenic,in-vitro KKEFRN COc1cc(/C=C/C(=O)[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@H]6C[C@](C)(CO)CC[C@]6(C)CC[C@]5(C)C4=CC[C@H]3C2(C)C)ccc1O ZINC000070451094 291967646 /nfs/dbraw/zinc/96/76/46/291967646.db2.gz TVAFCTFULFCKMH-HEJVFECMSA-N 0 0 600.884 9.313 1 30 biogenic,in-vitro KKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)cc(Cc2ccc3ccccc3c2)c1O ZINC000085630767 291967242 /nfs/dbraw/zinc/96/72/42/291967242.db2.gz HKVLMJKELCAFKQ-LSDHQDQOSA-N 0 0 548.723 8.660 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1cc3ccc(O)c(c3cc1CO)CC#CO[C@@H](CCCCCCCc1ccccc1)CC(=O)CC2 ZINC000085596092 291981104 /nfs/dbraw/zinc/98/11/04/291981104.db2.gz FLKGVIZCBUSZDA-DHUJRADRSA-N 0 0 620.786 8.003 1 30 biogenic,in-vitro KKEFRN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1 ZINC000003376649 561681743 /nfs/dbraw/zinc/68/17/43/561681743.db2.gz OASLHSQAEONPJU-HHHXNRCGSA-N 0 0 520.655 5.459 3 30 aggregator KKEFRN CC[C@@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(Cc2ccc(O)cc2)NC1=O ZINC000003919220 561685511 /nfs/dbraw/zinc/68/55/11/561685511.db2.gz DZMMOKIPXHQOJN-JVFGSKDUSA-N 0 0 505.699 5.876 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc(c54)C3=O)cc1C(c1ccccc1Cl)=NC2 ZINC000003924667 561686267 /nfs/dbraw/zinc/68/62/67/561686267.db2.gz UPHPDFCNFFXNQI-UHFFFAOYSA-N 0 0 548.027 5.443 1 30 KKEFRN Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3Cl)CC2)c2ccc(C)cc2)cc1 ZINC000003929254 561687107 /nfs/dbraw/zinc/68/71/07/561687107.db2.gz CXSHNGLATCDICJ-UHFFFAOYSA-N 0 0 500.086 6.152 1 30 KKEFRN O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000004238138 561694563 /nfs/dbraw/zinc/69/45/63/561694563.db2.gz OSWDZANXRLWGOP-UHFFFAOYSA-N 0 0 531.472 6.414 1 30 KKEFRN C=C1CC[C@@H](CC[C@H]2CC[C@@]3(OC2)O[C@]2(O)CC[C@@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1\CCOC1=O ZINC000005538844 561696236 /nfs/dbraw/zinc/69/62/36/561696236.db2.gz SCWVCRCOVNDPJB-MDCVCTHKSA-N 0 0 502.692 5.828 1 30 KKEFRN COc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C\c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000005579458 561696826 /nfs/dbraw/zinc/69/68/26/561696826.db2.gz LFRNVADZSXHLHC-MNBJERMJSA-N 0 0 576.099 7.816 1 30 KKEFRN CCOC(=O)c1ccc(N=CC=C(Nc2ccc(C(=O)OCC)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005596465 561697399 /nfs/dbraw/zinc/69/73/99/561697399.db2.gz WOWASHPJIFRUQN-QISYQWPXSA-N 0 0 500.639 6.955 1 30 KKEFRN CCCCC[C@@H]1OC1(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 ZINC000005834977 561699032 /nfs/dbraw/zinc/69/90/32/561699032.db2.gz SIWXBOHTBWHQGD-FQEVSTJZSA-N 0 0 600.300 6.025 1 30 KKEFRN N#CCCN(CCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000005839992 561699181 /nfs/dbraw/zinc/69/91/81/561699181.db2.gz PXUVKJAMCPOQPX-UHFFFAOYSA-N 0 0 589.700 6.707 1 30 KKEFRN N#CCCN(CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000005839935 561699184 /nfs/dbraw/zinc/69/91/84/561699184.db2.gz FFEFURPCXNAPCS-UHFFFAOYSA-N 0 0 617.754 7.487 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)cc1 ZINC000008035664 561704623 /nfs/dbraw/zinc/70/46/23/561704623.db2.gz TVSSYJBDUOSZDL-PYLKZTEQSA-N 0 0 555.719 6.776 3 30 KKEFRN CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000008400040 561705494 /nfs/dbraw/zinc/70/54/94/561705494.db2.gz GLPXOBQARCOLQI-HQHATTRNSA-N 0 0 559.641 7.360 1 30 KKEFRN O=[N+]([O-])c1cc(-c2ccc(C=Nn3cnnc3N=NCc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)o2)ccc1Cl ZINC000008443286 561705566 /nfs/dbraw/zinc/70/55/66/561705566.db2.gz IIUNGHSADDWJGI-SRVUVYNKSA-N 0 0 581.332 6.250 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1 ZINC000008801847 561708365 /nfs/dbraw/zinc/70/83/65/561708365.db2.gz FDMHRTFMPVLWHP-XGQLTOPMSA-N 0 0 638.761 8.196 3 30 KKEFRN COc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000009601041 561709183 /nfs/dbraw/zinc/70/91/83/561709183.db2.gz DBMWJGNXJQSAFH-WENCNXQZSA-N 0 0 510.431 7.678 1 30 KKEFRN N#CN=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524167 561709532 /nfs/dbraw/zinc/70/95/32/561709532.db2.gz VCIPJWJQOSQNCG-UHFFFAOYSA-N 0 0 616.869 7.151 1 30 KKEFRN N#CNC(=NCc1ccc2c(c1)OCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524248 561709682 /nfs/dbraw/zinc/70/96/82/561709682.db2.gz LACCMSWGLLPOQN-UHFFFAOYSA-N 0 0 590.909 5.849 1 30 KKEFRN CCCSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1 ZINC000013443277 561712957 /nfs/dbraw/zinc/71/29/57/561712957.db2.gz LSYJHBPJKFFXRH-GGAORHGYSA-N 0 0 510.710 5.357 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCC2CCCCC2)c1)C(F)(F)F ZINC000013519969 561717058 /nfs/dbraw/zinc/71/70/58/561717058.db2.gz HAAQJFJWWULHGI-QFIPXVFZSA-N 0 0 523.489 6.812 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3C(CCCC(C)(C)O)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000013558331 561719161 /nfs/dbraw/zinc/71/91/61/561719161.db2.gz WTQXZYVWLNPNEX-LKUPKUSPSA-N 0 0 502.780 6.626 1 30 in-vitro KKEFRN CNC(=NS(=O)(=O)c1ccc2ccccc2c1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559265 561719469 /nfs/dbraw/zinc/71/94/69/561719469.db2.gz NUGSWWVQEYLVFY-VWLOTQADSA-N 0 0 503.027 5.261 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN[C@@H]2c3ccccc3CCN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000013589515 561721392 /nfs/dbraw/zinc/72/13/92/561721392.db2.gz ONWQFUUORXWXJQ-HHHXNRCGSA-N 0 0 516.432 5.530 1 30 KKEFRN C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCCC3)C=C2C1=O ZINC000013687477 561724766 /nfs/dbraw/zinc/72/47/66/561724766.db2.gz FCBMPROIKFXPAS-JGCGQSQUSA-N 0 0 506.602 5.444 3 30 KKEFRN O=C(CCCN1CCN(C(=O)Oc2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820540 561732616 /nfs/dbraw/zinc/73/26/16/561732616.db2.gz ZSJGODPZNKYDSP-NDEPHWFRSA-N 0 0 501.652 5.935 1 30 KKEFRN CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013864004 561735266 /nfs/dbraw/zinc/73/52/66/561735266.db2.gz XOOXBIFEOHDRHE-SANMLTNESA-N 0 0 528.696 5.323 1 30 KKEFRN O=C(Nc1ccc(Cc2nn[nH]n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000014089104 561736331 /nfs/dbraw/zinc/73/63/31/561736331.db2.gz BVRHHXOKIFLASO-UHFFFAOYSA-N 0 0 571.244 5.103 1 30 KKEFRN O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC[C@@H](CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000014192259 561737699 /nfs/dbraw/zinc/73/76/99/561737699.db2.gz HGCZQSGYYYCBCL-FQEVSTJZSA-N 0 0 626.588 7.973 1 30 KKEFRN CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 ZINC000014243310 561738340 /nfs/dbraw/zinc/73/83/40/561738340.db2.gz AIDGLERYYSESST-UHFFFAOYSA-N 0 0 568.831 9.583 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@@H](CNC(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014255626 561738610 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0 0 510.690 5.554 1 30 KKEFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@H]([C@@H]2CCCC=C2C)C=CC1=O ZINC000027756674 561883620 /nfs/dbraw/zinc/88/36/20/561883620.db2.gz TWKGXAQLQQTMNO-NLZGPTDQSA-N 0 0 508.743 8.314 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1C=CC(=O)[C@@H]([C@H]2CCCC=C2C)O1 ZINC000027763053 561884327 /nfs/dbraw/zinc/88/43/27/561884327.db2.gz MLPLSCQIZSHDMA-CXYFNIFJSA-N 0 0 532.765 8.647 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000027872523 561888410 /nfs/dbraw/zinc/88/84/10/561888410.db2.gz HQHPTNLIXCXDMV-DPWLMQNNSA-N 0 0 722.315 7.658 1 30 KKEFRN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cccs1)C(=O)N(CC#Cc1cccs1)[C@@H]2Cc1ccccc1 ZINC000027892050 561889933 /nfs/dbraw/zinc/88/99/33/561889933.db2.gz LHJLLGRTFALRKQ-WZJLIZBTSA-N 0 0 606.813 6.693 1 30 KKEFRN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cc3ccccc3cn1)C(=O)N(CC#Cc1cc3ccccc3cn1)[C@@H]2Cc1ccccc1 ZINC000027893456 561890053 /nfs/dbraw/zinc/89/00/53/561890053.db2.gz WXGUIYPCUJMIQI-QHQGJXSCSA-N 0 0 696.851 7.667 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)[C@@]4(C)CCCc5cccc3c54)cc1C(c1ccccc1Cl)=NC2 ZINC000028228912 561908696 /nfs/dbraw/zinc/90/86/96/561908696.db2.gz LWZNSCJSXYKWAF-PMERELPUSA-N 0 0 538.076 5.634 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=N[C@H]2O ZINC000028228993 561908726 /nfs/dbraw/zinc/90/87/26/561908726.db2.gz GTTQCZXVNFENHV-LJAQVGFWSA-N 0 0 562.054 5.652 1 30 KKEFRN N#C[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000028132029 561905920 /nfs/dbraw/zinc/90/59/20/561905920.db2.gz IUETWTFNZNMDNJ-NFBKMPQASA-N 0 0 507.465 5.851 1 30 KKEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NO)cc1 ZINC000028238277 561910140 /nfs/dbraw/zinc/91/01/40/561910140.db2.gz POAGMLUILSMQAH-PSXMRANNSA-N 0 0 716.816 5.768 1 30 KKEFRN CCc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4CC)[C@@]1(C)C3=CCC(C#N)(C#N)C1(C#N)C#N ZINC000028256893 561911594 /nfs/dbraw/zinc/91/15/94/561911594.db2.gz GBLNHZPKBBAAEG-PSXMRANNSA-N 0 0 604.762 8.017 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@H](C=O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028257539 561911770 /nfs/dbraw/zinc/91/17/70/561911770.db2.gz YOXUJBLUDZPVHM-VOHAXADHSA-N 0 0 522.638 5.834 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1cc(F)cc(F)c1 ZINC000028343194 561914340 /nfs/dbraw/zinc/91/43/40/561914340.db2.gz NJTKTPGFVGYUCD-UHFFFAOYSA-N 0 0 501.747 8.105 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CC[C@@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028348052 561915116 /nfs/dbraw/zinc/91/51/16/561915116.db2.gz CLEXPFRKZBZIKK-LXFBAYGMSA-N 0 0 558.564 5.121 1 30 KKEFRN Cc1ccccc1-c1cc([C@H](OCc2ccc(I)cc2)c2cncn2C)ccc1C#N ZINC000028348998 561915313 /nfs/dbraw/zinc/91/53/13/561915313.db2.gz OGNVFCQJIFXILQ-SANMLTNESA-N 0 0 519.386 6.178 1 30 KKEFRN Cc1ccccc1-c1cc([C@H](OCc2csc(-c3ccc(Cl)cc3)n2)c2cncn2C)ccc1C#N ZINC000028358484 561916440 /nfs/dbraw/zinc/91/64/40/561916440.db2.gz AFACWXACSVYBRJ-NDEPHWFRSA-N 0 0 511.050 7.350 1 30 KKEFRN COC(=O)C[C@H]1c2ccccc2NC(=NCCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1 ZINC000028364787 561917285 /nfs/dbraw/zinc/91/72/85/561917285.db2.gz PDYGWPOBXZQADF-LJAQVGFWSA-N 0 0 556.707 6.941 1 30 KKEFRN CC(C)c1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1 ZINC000028470034 561926880 /nfs/dbraw/zinc/92/68/80/561926880.db2.gz ZTILWHIRRIJWMC-KPGMTVGESA-N 0 0 513.947 8.011 1 30 KKEFRN CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc32)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000028529556 561934199 /nfs/dbraw/zinc/93/41/99/561934199.db2.gz DTJGUSJXWUZZHK-STBIYBPSSA-N 0 0 537.685 6.172 1 30 KKEFRN N#Cc1cnc2cnc(N[C@@H](CN3CCOCC3)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028529817 561934341 /nfs/dbraw/zinc/93/43/41/561934341.db2.gz BOMGEFCTGNMKPY-VWLOTQADSA-N 0 0 502.981 5.523 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1cccc3ccccc31)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569502 561938207 /nfs/dbraw/zinc/93/82/07/561938207.db2.gz VIAPAMPAERUZTI-KGSCVCOFSA-N 0 0 619.718 5.503 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2CCCCc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000028572363 561939972 /nfs/dbraw/zinc/93/99/72/561939972.db2.gz IVUJLUOFPHOBPG-KWTQLZQNSA-N 0 0 575.834 6.528 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](CCCC(C)(C)O)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000028638406 561942193 /nfs/dbraw/zinc/94/21/93/561942193.db2.gz UAKRHUPVCAWPPT-WTRXMQLZSA-N 0 0 518.779 5.597 1 30 KKEFRN COc1cccc(NC2=C3C(=O)c4ccccc4[C@H]4ON=C(C(N5CCN(Cc6cc(Cl)ccc6OC)CC5)=C2)[C@H]34)c1 ZINC000028640436 561942880 /nfs/dbraw/zinc/94/28/80/561942880.db2.gz YGHHTXYMKKFYGD-BZKUTMRRSA-N 0 0 583.088 5.679 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)OC(C)(C)C)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028643168 561944007 /nfs/dbraw/zinc/94/40/07/561944007.db2.gz OVOLTJFIAHYYCD-QNCGEIOCSA-N 0 0 630.848 5.096 1 30 KKEFRN CC#Cc1ccc(-n2c(=O)c3ccccc3nc2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000028707835 561950314 /nfs/dbraw/zinc/95/03/14/561950314.db2.gz SLUKNYYAAXPWSS-HSZRJFAPSA-N 0 0 580.610 6.503 1 30 KKEFRN CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2OC(C)(C)C=C1 ZINC000028709517 561950808 /nfs/dbraw/zinc/95/08/08/561950808.db2.gz FSQFBVMRHUNWAT-ASSHYCDZSA-N 0 0 534.781 8.440 1 30 in-man KKEFRN Cc1nn(C)c(Oc2ccc(C)c(C)c2)c1/C=N\OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 ZINC000028647269 561945453 /nfs/dbraw/zinc/94/54/53/561945453.db2.gz DXPUNYMOZYNXGB-CNCDYAKUSA-N 0 0 547.562 5.928 1 30 KKEFRN CS(=O)(=O)N1CCC[C@H](CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)C1 ZINC000028650099 561945843 /nfs/dbraw/zinc/94/58/43/561945843.db2.gz DTGDYBWBRPEFSE-VAEJZQHYSA-N 0 0 559.107 5.367 1 30 KKEFRN C[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]2OC(=O)c1ccc(OCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1OC[C@@H]1CO1 ZINC000028703985 561948021 /nfs/dbraw/zinc/94/80/21/561948021.db2.gz DMBCUPXNCFCDMI-VVBJLCAESA-N 0 0 657.874 5.227 1 30 KKEFRN C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704996 561948902 /nfs/dbraw/zinc/94/89/02/561948902.db2.gz HLFVJPGLRLFWJQ-KCWXNJEJSA-N 0 0 501.051 6.572 1 30 KKEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1 ZINC000028706330 561949557 /nfs/dbraw/zinc/94/95/57/561949557.db2.gz RCKIDWKUGKLLRU-UHFFFAOYSA-N 0 0 614.653 5.149 1 30 KKEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712554 561953226 /nfs/dbraw/zinc/95/32/26/561953226.db2.gz HFPZMTGGTUSOEX-VPGFCPDZSA-N 0 0 643.138 6.249 1 30 KKEFRN Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3C)c2n1 ZINC000028764221 561959051 /nfs/dbraw/zinc/95/90/51/561959051.db2.gz HDBAYXQJNXHSCE-UHFFFAOYSA-N 0 0 570.693 6.776 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(CCCC(C)(C)O)C[C@H]2CCC(C)(C)O)C[C@@H](O)C[C@H]1F ZINC000028817340 561964778 /nfs/dbraw/zinc/96/47/78/561964778.db2.gz YJVHMCVRCCPIPU-MVTQIJEZSA-N 0 0 516.782 7.603 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(C)(C)C)cc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818209 561965163 /nfs/dbraw/zinc/96/51/63/561965163.db2.gz GTRBALJVIPOIBZ-LHEOBKLGSA-N 0 0 549.755 6.721 1 30 KKEFRN COc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1 ZINC000028818206 561965243 /nfs/dbraw/zinc/96/52/43/561965243.db2.gz LAMUPVVILVBHJF-VAPLLCTJSA-N 0 0 523.673 5.432 1 30 KKEFRN Cc1cccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)c1 ZINC000028818168 561965262 /nfs/dbraw/zinc/96/52/62/561965262.db2.gz XMFQDXHQWXGEHP-VAPLLCTJSA-N 0 0 507.674 5.732 1 30 KKEFRN Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)cn1 ZINC000028824704 561969864 /nfs/dbraw/zinc/96/98/64/561969864.db2.gz PDQQOEIEIIKGPR-PKTZIBPZSA-N 0 0 582.520 5.785 1 30 KKEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000028865252 561973368 /nfs/dbraw/zinc/97/33/68/561973368.db2.gz CLGSEGKWQPYEFQ-ZCCOXMQLSA-N 0 0 517.412 6.067 1 30 KKEFRN C=C1C(=O)C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028869967 561974021 /nfs/dbraw/zinc/97/40/21/561974021.db2.gz KNUWZBZRADETJY-BYOKKUFVSA-N 0 0 520.622 5.754 1 30 KKEFRN CC(C)CCC1(CCC(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882548 561977093 /nfs/dbraw/zinc/97/70/93/561977093.db2.gz ZKURZKGNDGLFCJ-UHFFFAOYSA-N 0 0 573.737 5.233 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1NC(=O)c1ccc(F)c(F)c1 ZINC000028903002 561980147 /nfs/dbraw/zinc/98/01/47/561980147.db2.gz SVXRSXKESZVKBA-UHFFFAOYSA-N 0 0 514.746 7.778 1 30 KKEFRN Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=NC(=O)OC(C)C)N2CCC(c3ccncc3)CC2)c1 ZINC000028961385 561984194 /nfs/dbraw/zinc/98/41/94/561984194.db2.gz VBIORZIJXWZUBQ-ZDVODEEHSA-N 0 0 723.000 8.813 1 30 KKEFRN O=C(/C=C/c1c(Br)cc(O)cc1Br)/C=C/c1c(Br)cc(O)cc1Br ZINC000029055130 561994850 /nfs/dbraw/zinc/99/48/50/561994850.db2.gz WWVRHVPRSRWLBG-ZPUQHVIOSA-N 0 0 581.880 6.444 1 30 KKEFRN COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCC(=O)NO ZINC000029124490 561997157 /nfs/dbraw/zinc/99/71/57/561997157.db2.gz AZWQKXURQJBBDV-MHZLTWQESA-N 0 0 502.611 5.067 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(O[C@H]4CCCCO4)c(OC)c3)C2=O)ccc1O[C@H]1CCCCO1 ZINC000029127849 562000341 /nfs/dbraw/zinc/00/03/41/562000341.db2.gz NNOHQRYKMMXDKC-IBXLFPSISA-N 0 0 520.622 6.345 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)cn1-c1ccc(C#N)cc1 ZINC000029129341 562001850 /nfs/dbraw/zinc/00/18/50/562001850.db2.gz DIIYNJJEHJXNPJ-GOSISDBHSA-N 0 0 576.616 5.346 1 30 KKEFRN C[C@@H](O[C@@H]1[C@@H](c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029132073 562003287 /nfs/dbraw/zinc/00/32/87/562003287.db2.gz UBQDOJPOYGFWGG-XKRTTZHXSA-N 0 0 551.499 6.705 1 30 KKEFRN CC1=C(Cc2ccc(CC(=O)N(CCNc3ccnc4cc(Cl)ccc43)C(C)C)cc2)C(=O)c2ccccc2C1=O ZINC000029135274 562004506 /nfs/dbraw/zinc/00/45/06/562004506.db2.gz VBWPCICRGPHWLC-UHFFFAOYSA-N 0 0 566.101 6.718 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]([C@H](C)/C=C/CC(O)(C(F)(F)F)C(F)(F)F)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029241623 562010222 /nfs/dbraw/zinc/01/02/22/562010222.db2.gz WGCLWTGSTAXIAA-LNWRNMBKSA-N 0 0 522.570 6.566 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029243527 562010353 /nfs/dbraw/zinc/01/03/53/562010353.db2.gz YUVAYACCIYHRKR-XTSLOEMRSA-N 0 0 652.876 6.898 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029243736 562010446 /nfs/dbraw/zinc/01/04/46/562010446.db2.gz ZRNKYBMHTVUWIE-XTMUTMJRSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029254201 562011481 /nfs/dbraw/zinc/01/14/81/562011481.db2.gz XFIFPGHLVSWUEW-HUTPAALHSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029307019 562011781 /nfs/dbraw/zinc/01/17/81/562011781.db2.gz IQUYXMGSQWKEPZ-ZTWIQMEWSA-N 0 0 667.887 7.715 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[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 ZINC000029309650 562011909 /nfs/dbraw/zinc/01/19/09/562011909.db2.gz ZGDUQPIJNZFOSU-GBRVDAAISA-N 0 0 651.888 8.131 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029308998 562011939 /nfs/dbraw/zinc/01/19/39/562011939.db2.gz KYGLFSZBONATOO-DOVKVNMFSA-N 0 0 692.941 7.821 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319249 562012867 /nfs/dbraw/zinc/01/28/67/562012867.db2.gz DZZFECWWEATTLL-CCHBKPNYSA-N 0 0 743.001 8.859 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319108 562012913 /nfs/dbraw/zinc/01/29/13/562012913.db2.gz KHDRUYNKMGWMPD-OIEPGBRGSA-N 0 0 732.962 8.452 1 30 KKEFRN Cn1cncc1[C@H](OCc1nc(N2CCC(O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029338094 562014593 /nfs/dbraw/zinc/01/45/93/562014593.db2.gz GIJSSZXEWXNRRC-GDLZYMKVSA-N 0 0 539.039 5.146 1 30 KKEFRN Cn1cncc1[C@@H](OCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029341198 562015260 /nfs/dbraw/zinc/01/52/60/562015260.db2.gz CTLODRUWNFPOBN-HKBQPEDESA-N 0 0 624.145 6.242 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2cccc(Oc3ccccc3)c2)cc1OC1CCCC1 ZINC000029391582 562017403 /nfs/dbraw/zinc/01/74/03/562017403.db2.gz LZZFXVQBLDVWTK-AREMUKBSSA-N 0 0 511.596 5.219 1 30 KKEFRN C=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 ZINC000029409260 562021315 /nfs/dbraw/zinc/02/13/15/562021315.db2.gz APNDYUWAJPHTEO-UHFFFAOYSA-N 0 0 526.518 7.006 1 30 KKEFRN C=CCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1 ZINC000029417148 562023114 /nfs/dbraw/zinc/02/31/14/562023114.db2.gz AMQZJHQSASWTKL-PRTBYXSSSA-N 0 0 628.895 5.590 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464880 562023980 /nfs/dbraw/zinc/02/39/80/562023980.db2.gz AXRKKWXXRAOBEV-PMERELPUSA-N 0 0 700.887 6.892 1 30 KKEFRN CCCCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c(O)c(O)c3C(C)C)c2OC(=O)CCCC)c(C)cc2c1c(C#N)c(O)c(O)c2C(C)C ZINC000029483005 562027717 /nfs/dbraw/zinc/02/77/17/562027717.db2.gz CDSHWWDKIJAWNR-UHFFFAOYSA-N 0 0 680.798 9.281 1 30 KKEFRN CC(=O)OC[C@]12CCC(C)(C)C[C@H]1C(=O)[C@](C)([C@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]1CC=O)CC2 ZINC000029553233 562031596 /nfs/dbraw/zinc/03/15/96/562031596.db2.gz WVESUJUPKGRSRM-QLZKAMEHSA-N 0 0 558.800 7.111 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCC[C@H](O)C#CC#CCO ZINC000031262450 562035985 /nfs/dbraw/zinc/03/59/85/562035985.db2.gz RNVTVKPFFDDKNK-PUVSNAPOSA-N 0 0 520.798 7.258 1 30 KKEFRN CCCN[C@@H](C#N)c1ccc(OCCCCCCCCCCOc2ccc([C@H](C#N)NCCC)cc2)cc1 ZINC000031862135 562036424 /nfs/dbraw/zinc/03/64/24/562036424.db2.gz VXOXDRKMRRAAPN-ACHIHNKUSA-N 0 0 518.746 7.394 1 30 KKEFRN CC(=O)OCC(C)=C1C(OC(C)=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](OC(C)=O)[C@H](C)CC[C@H]12 ZINC000033917168 562037847 /nfs/dbraw/zinc/03/78/47/562037847.db2.gz IPTSNIQDTMWNTA-GOBHPINBSA-N 0 0 530.702 6.413 1 30 KKEFRN NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034718051 562040291 /nfs/dbraw/zinc/04/02/91/562040291.db2.gz SXRDAZRGQNDIGS-UHFFFAOYSA-N 0 0 669.331 5.147 1 30 KKEFRN NS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1 ZINC000034718066 562040339 /nfs/dbraw/zinc/04/03/39/562040339.db2.gz UONOEOTYMVCADB-UHFFFAOYSA-N 0 0 675.342 6.541 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799672 562040524 /nfs/dbraw/zinc/04/05/24/562040524.db2.gz GOEWKHOSUBKSHZ-MDZDMXLPSA-N 0 0 663.948 8.989 1 30 KKEFRN CCCCCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034803041 562042462 /nfs/dbraw/zinc/04/24/62/562042462.db2.gz XWOZOGJBOODUJU-RPBOFIJWSA-N 0 0 517.711 5.048 1 30 KKEFRN CCCCCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000034803034 562042472 /nfs/dbraw/zinc/04/24/72/562042472.db2.gz XWOZOGJBOODUJU-JWQCQUIFSA-N 0 0 517.711 5.048 1 30 KKEFRN CCCCCCCCCCC#C[C@H]([NH3+])c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1 ZINC000036178616 562049700 /nfs/dbraw/zinc/04/97/00/562049700.db2.gz UFBLKYIDZFRLPR-XIFFEERXSA-N 0 0 607.882 9.464 1 30 KKEFRN COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)NC(=O)C(C)C)cc1 ZINC000035274952 562045139 /nfs/dbraw/zinc/04/51/39/562045139.db2.gz JFQUVQJXYDYSEQ-BUHFOSPRSA-N 0 0 513.615 6.394 1 30 KKEFRN CCCCCCCCCCCCCCc1c(=O)c2c(O)c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222861 562051865 /nfs/dbraw/zinc/05/18/65/562051865.db2.gz GCWQYQANVYOXCP-UHFFFAOYSA-N 0 0 526.670 7.838 1 30 KKEFRN C[C@H](c1cc[n+]([O-])cc1)[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268719 562052700 /nfs/dbraw/zinc/05/27/00/562052700.db2.gz ODBDVZDFRNCOCN-ZUOKHONESA-N 0 0 587.410 6.771 1 30 KKEFRN [O-][n+]1ccc(C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c(CO)c1 ZINC000036268726 562052804 /nfs/dbraw/zinc/05/28/04/562052804.db2.gz AGEAXLPBKHYYJE-SFHVURJKSA-N 0 0 603.409 5.702 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000036331376 562056485 /nfs/dbraw/zinc/05/64/85/562056485.db2.gz BZTZYAKIWFOVFT-MHZLTWQESA-N 0 0 537.705 6.390 1 30 KKEFRN N#Cc1c(C(=O)NN2C[C@@H]3CCC[C@@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 ZINC000036294692 562054864 /nfs/dbraw/zinc/05/48/64/562054864.db2.gz DCIHVCPPDWJZLW-GASCZTMLSA-N 0 0 500.817 5.748 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330806 562055923 /nfs/dbraw/zinc/05/59/23/562055923.db2.gz GBQPRLAUUSZJCR-UHFFFAOYSA-N 0 0 602.880 10.550 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330791 562055929 /nfs/dbraw/zinc/05/59/29/562055929.db2.gz FZOYEZKNGRLSMY-UHFFFAOYSA-N 0 0 622.782 9.200 1 30 KKEFRN CCCCCCCCCCCCc1cc(C2(C(=O)Nc3c(OC)cc(OC)cc3OC)CCCC2)no1 ZINC000036331470 562056568 /nfs/dbraw/zinc/05/65/68/562056568.db2.gz HRJCIJYBZMOUED-UHFFFAOYSA-N 0 0 514.707 7.614 1 30 KKEFRN CCCCCCCN(CC(C)(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331440 562056569 /nfs/dbraw/zinc/05/65/69/562056569.db2.gz FWWOSORAGJWNJO-UHFFFAOYSA-N 0 0 604.811 10.035 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc2n[nH]cc2c(N)n1)C(=O)Nc1ccc(F)cc1F ZINC000036330910 562056037 /nfs/dbraw/zinc/05/60/37/562056037.db2.gz AZFYCECINWYTKN-UHFFFAOYSA-N 0 0 505.639 5.980 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330900 562056045 /nfs/dbraw/zinc/05/60/45/562056045.db2.gz VXOLOMVFGYQIDM-UHFFFAOYSA-N 0 0 514.686 8.122 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000036331527 562056684 /nfs/dbraw/zinc/05/66/84/562056684.db2.gz JXDJIKSLFSBTAK-BLACGIAASA-N 0 0 607.876 9.427 1 30 KKEFRN CCCCCCCN(CCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1 ZINC000036331599 562056692 /nfs/dbraw/zinc/05/66/92/562056692.db2.gz LHWWTBAGTAHDFM-UHFFFAOYSA-N 0 0 598.813 9.251 1 30 KKEFRN CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCC(=O)NO)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000036351412 562058324 /nfs/dbraw/zinc/05/83/24/562058324.db2.gz QZOBKJVXBJAOSP-UHFFFAOYSA-N 0 0 564.605 5.459 1 30 KKEFRN CC(C)(C)OC(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351733 562059163 /nfs/dbraw/zinc/05/91/63/562059163.db2.gz RNTDLVRHEPCKPP-JOUUIMRQSA-N 0 0 594.587 7.705 1 30 KKEFRN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000036381512 562059755 /nfs/dbraw/zinc/05/97/55/562059755.db2.gz NIOZZHKKJJBKHV-UHFFFAOYSA-N 0 0 502.901 6.515 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2CCCC2)CC1 ZINC000038140362 562062815 /nfs/dbraw/zinc/06/28/15/562062815.db2.gz RNPIVWHDABFLIQ-VWLOTQADSA-N 0 0 516.126 6.109 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000038140358 562062835 /nfs/dbraw/zinc/06/28/35/562062835.db2.gz GGTFUKLZQDKNJE-MHZLTWQESA-N 0 0 556.122 6.300 3 30 KKEFRN CCCCCCCCCCCCCCCCCCS(=O)(=O)C[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000038143166 562063773 /nfs/dbraw/zinc/06/37/73/562063773.db2.gz SSDWNZLAZQZHGA-NDEPHWFRSA-O 0 0 586.837 6.908 1 30 KKEFRN CCCCCCCCCCC[C@H](C)CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148627 562065780 /nfs/dbraw/zinc/06/57/80/562065780.db2.gz FYIGNEKYKBVZFA-NSOVKSMOSA-O 0 0 538.771 7.365 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)cc1 ZINC000038149121 562065916 /nfs/dbraw/zinc/06/59/16/562065916.db2.gz NIBMMBRHFAHQGP-GAOIVYRXSA-N 0 0 609.675 6.072 1 30 KKEFRN CCCCCCCCCC[C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1 ZINC000038153039 562067595 /nfs/dbraw/zinc/06/75/95/562067595.db2.gz PHDSABVVYFVNMG-YXOGWZJSSA-N 0 0 552.793 5.917 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[NH2+]C(C)(C)C)OCC ZINC000038155779 562067974 /nfs/dbraw/zinc/06/79/74/562067974.db2.gz HCUVQEZTXHVJHO-SANMLTNESA-N 0 0 523.736 7.411 1 30 KKEFRN C[C@@H](O)c1cnc(N2CCN(c3nc4c(cc(C(F)(F)F)cc4-c4cc(F)c(F)c(F)c4)[nH]3)[C@H](C)C2)c(C(F)(F)F)c1 ZINC000038157614 562069231 /nfs/dbraw/zinc/06/92/31/562069231.db2.gz DMLPNDZKMRCISV-CHWSQXEVSA-N 0 0 603.489 6.848 1 30 KKEFRN CCN(CC)C(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157840 562069601 /nfs/dbraw/zinc/06/96/01/562069601.db2.gz GNPDSBVWZVKOBO-UHFFFAOYSA-N 0 0 575.610 7.619 1 30 KKEFRN N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CCN(C(=O)c4cccs4)CC3)cc2)c1 ZINC000038157843 562069616 /nfs/dbraw/zinc/06/96/16/562069616.db2.gz PEBKTIURWUXCGV-UHFFFAOYSA-N 0 0 586.614 8.059 1 30 KKEFRN Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)ccc1F ZINC000038157981 562069873 /nfs/dbraw/zinc/06/98/73/562069873.db2.gz JJBGHSVXZJULGS-QFIPXVFZSA-N 0 0 535.431 7.093 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F ZINC000038157994 562070015 /nfs/dbraw/zinc/07/00/15/562070015.db2.gz ZMHUYPVJYHUOHI-JOCHJYFZSA-N 0 0 601.437 7.331 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(C)=O)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159203 562070430 /nfs/dbraw/zinc/07/04/30/562070430.db2.gz DDUJXQGQQJZZBB-IEWVHIKDSA-N 0 0 547.784 6.463 1 30 KKEFRN CCCCCCCCCCCCCCOc1cc(C)c(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C)c1C ZINC000038361361 562071046 /nfs/dbraw/zinc/07/10/46/562071046.db2.gz TVWPXWGXTPMGGB-UHFFFAOYSA-O 0 0 616.825 9.956 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2CC(C)C)c1)OC ZINC000038361367 562071056 /nfs/dbraw/zinc/07/10/56/562071056.db2.gz DUACSIGPCWQIDZ-MGBGTMOVSA-O 0 0 640.888 9.291 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000038361381 562071058 /nfs/dbraw/zinc/07/10/58/562071058.db2.gz JNFCTKGCWPMWEE-UMSFTDKQSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1C ZINC000038361402 562071190 /nfs/dbraw/zinc/07/11/90/562071190.db2.gz SYONRWXUHXXUGK-SSEXGKCCSA-O 0 0 634.796 8.282 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1C ZINC000038361401 562071203 /nfs/dbraw/zinc/07/12/03/562071203.db2.gz SYONRWXUHXXUGK-PMERELPUSA-O 0 0 634.796 8.282 1 30 KKEFRN COc1cc2c(cc1N1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Cl)c1 ZINC000038806160 562072302 /nfs/dbraw/zinc/07/23/02/562072302.db2.gz IDZGVCCTBGKTHH-UHFFFAOYSA-N 0 0 520.062 5.149 1 30 KKEFRN CC(C)(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O ZINC000040424840 562076409 /nfs/dbraw/zinc/07/64/09/562076409.db2.gz AWUSJMKLSWCCKF-DFEHQXHXSA-N 0 0 516.766 9.118 1 30 KKEFRN CC(=NCCCCCCCCCCCCN=C(C)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1 ZINC000040602118 562078384 /nfs/dbraw/zinc/07/83/84/562078384.db2.gz POZHNWTUJYKAKW-UHFFFAOYSA-N 0 0 522.690 6.447 1 30 KKEFRN N#CC(CCSC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000040762377 562079441 /nfs/dbraw/zinc/07/94/41/562079441.db2.gz PRMGCGRRMQZABQ-UHFFFAOYSA-N 0 0 525.665 6.745 1 30 KKEFRN CCOC(=O)N=C(NC)Nc1ccc(-c2ccc(-c3ccc(NC(=NC(=O)OCC)NC)cc3)cc2)cc1 ZINC000040860095 562080715 /nfs/dbraw/zinc/08/07/15/562080715.db2.gz FOZDQDPWFKEXLK-UHFFFAOYSA-N 0 0 516.602 5.308 1 30 KKEFRN O=C1c2nc(-c3ccccn3)c(-c3ccccn3)nc2C(=O)C(Nc2ccc(Cl)c(Cl)c2)=C1Cl ZINC000040863214 562080932 /nfs/dbraw/zinc/08/09/32/562080932.db2.gz WMHUSWPJDSJOGD-UHFFFAOYSA-N 0 0 508.752 5.849 1 30 KKEFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1 ZINC000040864079 562081174 /nfs/dbraw/zinc/08/11/74/562081174.db2.gz LWVHBUZLONVGCX-UHFFFAOYSA-N 0 0 515.510 6.744 1 30 KKEFRN CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865350 562081332 /nfs/dbraw/zinc/08/13/32/562081332.db2.gz HTDODMSZAQARTM-KDURUIRLSA-N 0 0 527.521 6.744 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(Cl)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O ZINC000040899946 562083430 /nfs/dbraw/zinc/08/34/30/562083430.db2.gz LZLRZLCMPRDAHP-SNDYAOOFSA-N 0 0 501.063 5.978 1 30 KKEFRN CC(C)C[C@@H]1C2=C(O[C@@H](C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)[C@H]1C(C)C)C(C)(C)C(=O)C(C)(C)C2=O ZINC000040934766 562084802 /nfs/dbraw/zinc/08/48/02/562084802.db2.gz VXGYLHHZNVRJQJ-ABSDTBQOSA-N 0 0 500.676 5.794 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@](C)(CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000042784532 562087759 /nfs/dbraw/zinc/08/77/59/562087759.db2.gz KJGDUNACKSGMJN-HHHXNRCGSA-O 0 0 538.727 6.646 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/CCCCCCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000042803226 562088139 /nfs/dbraw/zinc/08/81/39/562088139.db2.gz LRWLAXJSFDAHQE-NGOYXVJFSA-N 0 0 614.820 5.434 1 30 KKEFRN COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000042804444 562088666 /nfs/dbraw/zinc/08/86/66/562088666.db2.gz VQRVHKAHDJBKTH-XIHBTWGSSA-N 0 0 585.704 5.564 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cscn1)[C@@H]2c1ccc(OCc2ccccc2)cc1F ZINC000042805273 562089000 /nfs/dbraw/zinc/08/90/00/562089000.db2.gz KAMRNILTBNVHMB-SSEXGKCCSA-N 0 0 569.658 7.024 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC)O[C@@H]3OC(C)=O ZINC000084154512 560046115 /nfs/dbraw/zinc/04/61/15/560046115.db2.gz IIKQVONZJJQKFU-UVUKTTTMSA-N 0 0 572.739 5.316 1 30 biogenic,in-vitro KKEFRN C=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1/C=C\C1=CCOC1=O ZINC000095915043 560055239 /nfs/dbraw/zinc/05/52/39/560055239.db2.gz NNRRIHOQCYFQRJ-OMLJUSBBSA-N 0 0 500.676 5.604 1 30 biogenic,in-vitro KKEFRN C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095913714 560056466 /nfs/dbraw/zinc/05/64/66/560056466.db2.gz UBIVYHZMLIQANH-WJTNYQRNSA-N 0 0 500.720 5.041 1 30 biogenic,in-vitro KKEFRN CCCCCCC(=O)O[C@H]1C[C@H](c2ccc(O)c(OC)c2)C#CCc2cc(O)c(OC)cc2CC[C@H](OC(C)=O)C1 ZINC000085595540 560063728 /nfs/dbraw/zinc/06/37/28/560063728.db2.gz GRNZMNHNNCHKDQ-UIUQJESISA-N 0 0 566.691 5.985 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OC)c2-c2ccc3cc(O)ccc3c2)[C@@H](O)CCCC1 ZINC000085632048 560067603 /nfs/dbraw/zinc/06/76/03/560067603.db2.gz YIPYNMWTOKABGJ-QYHPOFIQSA-N 0 0 502.651 6.191 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1cc2cc(O)ccc2c(-c2ccc(N)nc2)c1 ZINC000085630002 560068321 /nfs/dbraw/zinc/06/83/21/560068321.db2.gz XPYHIQPZICJLKL-UWSNOUECSA-N 0 0 510.634 6.936 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1 ZINC000085629973 560068323 /nfs/dbraw/zinc/06/83/23/560068323.db2.gz NNKHRVFYTZBSRT-MLYOZINFSA-N 0 0 544.732 8.537 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H]([C@]3(c4ccc(O)c(O)c4)CCCC[C@H]3O)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626076 560069293 /nfs/dbraw/zinc/06/92/93/560069293.db2.gz LMKUQTBTCDVQAX-MHEWYHKTSA-N 0 0 584.709 5.361 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@]1(C)C1CCCCC1)[C@]2(O)OC ZINC000085546311 560070631 /nfs/dbraw/zinc/07/06/31/560070631.db2.gz BRCPZHGLWGUZPP-PZYURHOHSA-N 0 0 504.667 5.667 1 30 biogenic,in-vitro KKEFRN CC1(C)C[C@@H]2C3=CC(=O)[C@H]4[C@@](C)(CC[C@@H]5[C@](C)(CO)[C@@H](O)CC[C@]45C)[C@]3(C)C[C@H](O)[C@@]2(CO)C2(CCCC2)C1 ZINC000085546048 560070779 /nfs/dbraw/zinc/07/07/79/560070779.db2.gz SWVIHDLVYWKOMY-QSDKCIAESA-N 0 0 542.801 5.434 1 30 biogenic,in-vitro KKEFRN CC(C)CCC[C@]12[C@@H](O)CCC(C)(C)[C@@]13C=CO[C@]2(CCC1=CC(=O)OC1)[C@@]1(C)C#CCCC(=O)O[C@@H]3C1 ZINC000085542333 560071334 /nfs/dbraw/zinc/07/13/34/560071334.db2.gz MNGDFDPIRCEUQD-QIWJFLDISA-N 0 0 524.698 5.632 1 30 biogenic,in-vitro KKEFRN C[C@]12C#CCC3(CCCCC3)C(=O)O[C@H](C1)[C@@H]1[C@](C)([C@H](O)CC[C@@]1(C)C1CCCCC1)[C@@]2(O)CCC1=CC(=O)OC1 ZINC000085542364 560071358 /nfs/dbraw/zinc/07/13/58/560071358.db2.gz MFHSZTGQVULAGW-UTUZWUNBSA-N 0 0 566.779 6.024 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000069482071 560078431 /nfs/dbraw/zinc/07/84/31/560078431.db2.gz QZSXREVZWGPFCD-FAVIZXHESA-N 0 0 502.827 10.112 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC(=O)CCCCCCCCCCCCCCC ZINC000069481991 560078547 /nfs/dbraw/zinc/07/85/47/560078547.db2.gz PIQGWMHSWPDBQZ-GDLZYMKVSA-N 0 0 541.773 8.067 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978334 560192491 /nfs/dbraw/zinc/19/24/91/560192491.db2.gz LCTHKUJMKQOYDY-WNASZQNCSA-N 0 0 528.642 5.147 3 30 in-vitro KKEFRN C/C1=C\C[C@@H]2C[C@@H](C[C@]3(C=C[C@H](C)[C@@H](C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)C(=O)C[C@@]2(O)/C(C)=C/C=C/[C@H](C)[C@@H]1O ZINC000008436964 560208961 /nfs/dbraw/zinc/20/89/61/560208961.db2.gz LJZCBZHTBRRKCW-HJKYXOAMSA-N 0 0 554.724 5.137 1 30 in-vitro KKEFRN COc1cc(/C=C/C(=O)/C(=C/c2ccc(O)c(OC)c2)C(=O)/C=C/C2=C(C)CCCC2(C)C)ccc1O ZINC000043059632 562645117 /nfs/dbraw/zinc/64/51/17/562645117.db2.gz JAEHXPOQFHMHBZ-YDFWNXCDSA-N 0 0 502.607 6.433 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043153586 562646490 /nfs/dbraw/zinc/64/64/90/562646490.db2.gz VGCQRSCCCHQFKI-MFMCTBQISA-N 0 0 517.824 7.726 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCO[P@@]1(=O)CO[C@@H](Cn2cnc(N)nc2=O)CO1 ZINC000043153593 562646505 /nfs/dbraw/zinc/64/65/05/562646505.db2.gz JIKMMMSHZOKJCA-LJJVSIPNSA-N 0 0 530.647 5.301 1 30 KKEFRN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCCCCCC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043273900 562647310 /nfs/dbraw/zinc/64/73/10/562647310.db2.gz MQMJSKARMXTSQY-AREMUKBSSA-N 0 0 515.651 7.265 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000043285475 562647387 /nfs/dbraw/zinc/64/73/87/562647387.db2.gz OACOPHKROKWQRV-YFTAHIAFSA-N 0 0 648.837 8.853 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043300232 562647399 /nfs/dbraw/zinc/64/73/99/562647399.db2.gz LVDKUXFHUPSGJC-GDLZYMKVSA-N 0 0 540.697 8.200 1 30 KKEFRN O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@@H](CSc1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F ZINC000043322371 562647637 /nfs/dbraw/zinc/64/76/37/562647637.db2.gz FHGZFMOKIFYCDL-CQSZACIVSA-N 0 0 578.452 5.311 1 30 KKEFRN CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)COS(=O)(=O)CCCOCc1ccccc1 ZINC000043323530 562647846 /nfs/dbraw/zinc/64/78/46/562647846.db2.gz OJAZPVCSMUMALI-NDEPHWFRSA-N 0 0 561.851 6.339 1 30 KKEFRN CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)COS(=O)(=O)CCCOCc1ccccc1 ZINC000043323533 562647859 /nfs/dbraw/zinc/64/78/59/562647859.db2.gz OJAZPVCSMUMALI-MUUNZHRXSA-N 0 0 561.851 6.339 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)C1 ZINC000043362221 562648038 /nfs/dbraw/zinc/64/80/38/562648038.db2.gz OILUPWOJVMDZBZ-JDXGNMNLSA-N 0 0 532.766 7.470 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)C1 ZINC000043362224 562648043 /nfs/dbraw/zinc/64/80/43/562648043.db2.gz OILUPWOJVMDZBZ-DGPALRBDSA-N 0 0 532.766 7.470 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+]1(C)CCOCC1)OC ZINC000043379716 562648122 /nfs/dbraw/zinc/64/81/22/562648122.db2.gz YRQAXKFJNYGQKB-GDLZYMKVSA-O 0 0 566.781 6.890 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@H](C)C[N+](C)(C)C)OC ZINC000043379678 562648127 /nfs/dbraw/zinc/64/81/27/562648127.db2.gz JKGIBQQWKBVYAZ-VSGBNLITSA-O 0 0 538.771 7.508 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)cc1 ZINC000043381926 562648161 /nfs/dbraw/zinc/64/81/61/562648161.db2.gz GOSGYPGCDYISLK-MHZLTWQESA-N 0 0 577.832 6.247 1 30 KKEFRN CCCCCCCCCCCCCCCCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br ZINC000043382007 562648192 /nfs/dbraw/zinc/64/81/92/562648192.db2.gz QREHSGUEJWIGCR-CQKWZPGWSA-N 0 0 588.588 7.142 1 30 KKEFRN CCCCCCCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000043397155 562648246 /nfs/dbraw/zinc/64/82/46/562648246.db2.gz KXXJWHCSEFZDDB-IBGZPJMESA-N 0 0 623.269 5.861 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000043411612 562648343 /nfs/dbraw/zinc/64/83/43/562648343.db2.gz PAQIPTKEZVTAHG-UOKIUIRPSA-N 0 0 593.849 9.385 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(=O)[C@H]1C[C@@H]1c1ccccc1 ZINC000043422610 562648391 /nfs/dbraw/zinc/64/83/91/562648391.db2.gz DJCCXAQYUYPMRN-NLDZOOGBSA-N 0 0 516.719 7.290 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](COC(=O)CCC)OC(=O)CCC)cc1 ZINC000043422609 562648402 /nfs/dbraw/zinc/64/84/02/562648402.db2.gz RYBWBNWRKGUWDK-PCVLMLMQSA-N 0 0 602.853 9.158 1 30 KKEFRN CCCCCC/C=C/CCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427326 562648479 /nfs/dbraw/zinc/64/84/79/562648479.db2.gz UURHYSSHOYMCKH-TYBKAHOSSA-O 0 0 522.684 6.032 1 30 KKEFRN CCCCCCCCCCCCCCCO[C@@]1(c2ccc(Br)cc2)SC=C(C)n2c(=O)onc21 ZINC000043481707 562648696 /nfs/dbraw/zinc/64/86/96/562648696.db2.gz VLDCGEMXKSBSNP-MHZLTWQESA-N 0 0 551.591 8.473 1 30 KKEFRN CCCCCCCN(CCCCC[S@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000043491272 562648704 /nfs/dbraw/zinc/64/87/04/562648704.db2.gz IKGWIHDMNBZWCQ-USYZEHPZSA-N 0 0 618.794 8.871 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S ZINC000043511416 562648733 /nfs/dbraw/zinc/64/87/33/562648733.db2.gz NKCJBMPDKSPONS-KTKRTIGZSA-N 0 0 518.811 8.684 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000043523858 562648864 /nfs/dbraw/zinc/64/88/64/562648864.db2.gz XTRKMZUNMCCXEL-NNHAQTIWSA-N 0 0 559.835 9.362 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O ZINC000043524172 562648943 /nfs/dbraw/zinc/64/89/43/562648943.db2.gz ZRNQCWPTQSJCAU-XFAFFCHDSA-N 0 0 560.110 5.727 1 30 KKEFRN CCOC(=O)CC=C(C(=O)C=Cc1ccc(O[C@@H]2CCCCO2)c(OC)c1)C(=O)C=Cc1ccc(O[C@@H]2CCCCO2)c(OC)c1 ZINC000043531975 562649202 /nfs/dbraw/zinc/64/92/02/562649202.db2.gz SLQOHESBGLRUMR-LAVLVSGQSA-N 0 0 634.722 6.742 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCCCCCCCC ZINC000043543990 562649566 /nfs/dbraw/zinc/64/95/66/562649566.db2.gz ZHRRNNHPABYUBR-TZLUPOCBSA-N 0 0 555.841 6.325 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCC)CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@]5(C)CC[C@@]34C)[C@@]12C ZINC000043544070 562649617 /nfs/dbraw/zinc/64/96/17/562649617.db2.gz QMVMOHJOVXQRKP-GAEKKVLWSA-N 0 0 546.840 8.189 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)c1 ZINC000043552971 562649715 /nfs/dbraw/zinc/64/97/15/562649715.db2.gz CTSIQVWPQKPZDL-UHFFFAOYSA-N 0 0 579.910 11.554 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(CC(F)(F)F)c2)c1)C(F)(F)F ZINC000043574792 562649925 /nfs/dbraw/zinc/64/99/25/562649925.db2.gz XLXLYXBNMRWASJ-JOCHJYFZSA-N 0 0 585.438 7.750 1 30 KKEFRN CC[C@H]1CN([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1 ZINC000043574864 562649969 /nfs/dbraw/zinc/64/99/69/562649969.db2.gz CKHXPDSXBYUAIQ-URXFXBBRSA-N 0 0 620.564 7.651 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000043587527 562650065 /nfs/dbraw/zinc/65/00/65/562650065.db2.gz FOHMGAAWTQYEJL-LYSJBMEBSA-N 0 0 597.705 5.446 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](COC(C)=O)OC(C)=O)cc1 ZINC000043598986 562650108 /nfs/dbraw/zinc/65/01/08/562650108.db2.gz DDRXEPBSGQUAAX-LJAQVGFWSA-N 0 0 519.723 7.231 1 30 KKEFRN CCCCCCCCCCCCCC[NH2+]CCNc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1OC ZINC000043589931 562650143 /nfs/dbraw/zinc/65/01/43/562650143.db2.gz IFSCUWNUAUWRJA-UHFFFAOYSA-N 0 0 531.713 6.885 1 30 KKEFRN CCOC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000043599641 562650146 /nfs/dbraw/zinc/65/01/46/562650146.db2.gz ZWTAHDMTACEDRF-UHFFFAOYSA-N 0 0 561.241 6.176 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccc(OC)cc1 ZINC000043620434 562650254 /nfs/dbraw/zinc/65/02/54/562650254.db2.gz QIWIVRRKJPTRDJ-SSEXGKCCSA-N 0 0 518.808 7.647 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 ZINC000043640901 562650421 /nfs/dbraw/zinc/65/04/21/562650421.db2.gz ADESWCWERYKNAK-UHFFFAOYSA-N 0 0 524.834 10.297 1 30 KKEFRN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@H](OC(=O)/C(Cc3ccccc3)=N/OCCCC)[C@H]12 ZINC000043641012 562650471 /nfs/dbraw/zinc/65/04/71/562650471.db2.gz URFRJUKYNGEONR-WQVLLWEYSA-N 0 0 525.642 5.111 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000043676893 562650727 /nfs/dbraw/zinc/65/07/27/562650727.db2.gz BBDMTYOUJNDGLC-UHFFFAOYSA-N 0 0 604.754 9.492 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccc3ccccc3c2)c1)OC ZINC000043692945 562650787 /nfs/dbraw/zinc/65/07/87/562650787.db2.gz UOZXPLFSDAPGNU-BHVANESWSA-O 0 0 628.811 9.184 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H]2CO[C@H](c3ccccc3)O2)cc1 ZINC000043705727 562650792 /nfs/dbraw/zinc/65/07/92/562650792.db2.gz BODLQMOZBKWMRI-WEZIJMHWSA-N 0 0 523.758 8.851 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2ccc(C[n+]3ccsc3)cc2)OC)c1 ZINC000043693131 562650806 /nfs/dbraw/zinc/65/08/06/562650806.db2.gz SYJKOZPKAJZMBA-UUWRZZSWSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCCCC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043781111 562650848 /nfs/dbraw/zinc/65/08/48/562650848.db2.gz UHZXPDNSXARESJ-AREMUKBSSA-N 0 0 614.780 6.236 1 30 KKEFRN CN(C)CC(=O)O/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12 ZINC000043834819 562650968 /nfs/dbraw/zinc/65/09/68/562650968.db2.gz IQLHVFJZLBWBER-ZWWQSBRASA-N 0 0 610.715 5.825 1 30 KKEFRN CCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043860635 562651029 /nfs/dbraw/zinc/65/10/29/562651029.db2.gz MMUBSBFVWSIVGG-DEOSSOPVSA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC(=O)OCc1ccncc1)NC(=O)C(C)(C)C ZINC000043889001 562651171 /nfs/dbraw/zinc/65/11/71/562651171.db2.gz HUBLGRSIJHDTMQ-HXYYQIRISA-N 0 0 517.755 6.457 1 30 KKEFRN CCCCCCCCCCCCCCC1CCC(OCCO[P@@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000043947509 562651315 /nfs/dbraw/zinc/65/13/15/562651315.db2.gz PFJDMPHCFZXDLC-UHFFFAOYSA-O 0 0 506.729 7.493 1 30 KKEFRN CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O[C@@]1(C)Oc2ccccc2C(=O)O1 ZINC000043967552 562651338 /nfs/dbraw/zinc/65/13/38/562651338.db2.gz WPUYKOAMYMVLFX-YTTGMZPUSA-N 0 0 562.744 7.663 1 30 KKEFRN CC(C)N=C(NN=Cc1c2ccccc2c(C=NNC(=NC(C)C)NC(C)C)c2ccccc12)NC(C)C ZINC000043968066 562651363 /nfs/dbraw/zinc/65/13/63/562651363.db2.gz XLEDHQRQIQYUBU-LTTYKRRRSA-N 0 0 514.722 5.365 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N(C)C)cc2)N1 ZINC000044018237 562651491 /nfs/dbraw/zinc/65/14/91/562651491.db2.gz FBTFEAOJEWTTAS-MFMCTBQISA-N 0 0 503.841 7.834 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000044018135 562651498 /nfs/dbraw/zinc/65/14/98/562651498.db2.gz BLIQVDXZORCDFP-SSEXGKCCSA-N 0 0 549.221 9.534 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000044052787 562651849 /nfs/dbraw/zinc/65/18/49/562651849.db2.gz JOEKJFCNQQZWMQ-AHNVLWTDSA-N 0 0 561.807 6.138 1 30 KKEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC(=O)OC ZINC000044093661 562652332 /nfs/dbraw/zinc/65/23/32/562652332.db2.gz NPXJGAGCYUVXLX-HFASVGIHSA-N 0 0 515.776 5.570 1 30 KKEFRN CCCCCCCNc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000044138186 562652434 /nfs/dbraw/zinc/65/24/34/562652434.db2.gz VTHQGNPMGQTTFK-LJAQVGFWSA-N 0 0 521.612 5.967 1 30 KKEFRN C=CCCCCCCCCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C(=O)O[C@@H](CC=C)c1ccccc1 ZINC000044157039 562652491 /nfs/dbraw/zinc/65/24/91/562652491.db2.gz LXCWTVCQRDGFAE-JVYXSLHOSA-N 0 0 648.841 7.119 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)n1ccnc1 ZINC000044201886 562652571 /nfs/dbraw/zinc/65/25/71/562652571.db2.gz STMPPOWNPIJCBP-SSEXGKCCSA-O 0 0 558.809 8.001 1 30 KKEFRN CCCCCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000044247378 562652718 /nfs/dbraw/zinc/65/27/18/562652718.db2.gz SORZBDDUSSXQOZ-UHFFFAOYSA-N 0 0 538.604 5.694 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1ccncn1)[C@H]2c1ccc(OCc2ccccc2)cc1F ZINC000044280782 562652933 /nfs/dbraw/zinc/65/29/33/562652933.db2.gz YNMWDXQMMUROMD-HKBQPEDESA-N 0 0 564.617 6.357 1 30 KKEFRN CCCCCCCC[C@@H]1O[C@@H]2C[C@@]3(C[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O1)O[C@H](CCCCCCCC)OC3=O ZINC000044281366 562653117 /nfs/dbraw/zinc/65/31/17/562653117.db2.gz OMKHWFMCUXHSFW-AWSCSCGYSA-N 0 0 602.765 7.066 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5C)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044305975 562653631 /nfs/dbraw/zinc/65/36/31/562653631.db2.gz FQEKZMHKPATEPG-XIABGODOSA-N 0 0 593.856 8.585 1 30 KKEFRN COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)c3nc(-c4ccc5ccccc5c4)c[nH]3)c2c1 ZINC000044306485 562653748 /nfs/dbraw/zinc/65/37/48/562653748.db2.gz OFYAQDFGKZCKDM-NDEPHWFRSA-N 0 0 553.663 5.884 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1nccs1)[C@@H]2c1ccc(OCc2ccccc2)cc1F ZINC000044306854 562653827 /nfs/dbraw/zinc/65/38/27/562653827.db2.gz PADXTVXIXFXYEJ-GDLZYMKVSA-N 0 0 569.658 7.024 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccco2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1ccco1 ZINC000044306869 562653834 /nfs/dbraw/zinc/65/38/34/562653834.db2.gz NRYUZBLXADQKTA-PZNZPNKFSA-N 0 0 550.648 6.376 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)c1ccc(C(=O)C(C)(C)C)cc1 ZINC000044308030 562654191 /nfs/dbraw/zinc/65/41/91/562654191.db2.gz PNHDJOMSEHCGAG-MHZLTWQESA-N 0 0 518.735 7.458 1 30 KKEFRN C/C(=N/OC(=O)c1ccccc1C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000044358720 562655356 /nfs/dbraw/zinc/65/53/56/562655356.db2.gz QZKNOJBFMOSZLL-VNOXXMSOSA-N 0 0 534.365 7.662 1 30 KKEFRN 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562693732 /nfs/dbraw/zinc/69/37/32/562693732.db2.gz HWJWNERBANOCCF-UHFFFAOYSA-N 0 0 583.960 8.073 1 30 KKEFRN C=C(COC)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6cncc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000052955608 562695926 /nfs/dbraw/zinc/69/59/26/562695926.db2.gz KPNTUIZGUAJMMK-DWKDZXJCSA-N 0 0 608.864 8.002 1 30 KKEFRN CC(C)[C@@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000058499073 562698282 /nfs/dbraw/zinc/69/82/82/562698282.db2.gz CNUCPBTXDKEBIW-ZEQRLZLVSA-N 0 0 573.505 7.446 1 30 KKEFRN CC#C[C@@H](OC(=O)[C@@H]1[C@H](C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1 ZINC000059262950 562701947 /nfs/dbraw/zinc/70/19/47/562701947.db2.gz KJSPOSKSUSTSRK-VWPQPMDRSA-N 0 0 518.245 6.990 1 30 KKEFRN CN(C)c1ccc(C[C@@H](C(=NOC(=O)Nc2cccc(Cl)c2)C2CCCCC2)C2CCCCC2)cc1 ZINC000062224284 562704408 /nfs/dbraw/zinc/70/44/08/562704408.db2.gz DWUBWQZNMZHJEP-BUGLYGKISA-N 0 0 510.122 8.330 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([NH2+]Cc6ccc7c(c6)OCO7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064373067 562704858 /nfs/dbraw/zinc/70/48/58/562704858.db2.gz HASNREGMTXYTBW-OCHSNGADSA-N 0 0 589.861 8.616 1 30 KKEFRN C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(Nc3ccccc3/C(N)=N/O)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 ZINC000064379394 562704910 /nfs/dbraw/zinc/70/49/10/562704910.db2.gz VUWXQIOACIZMKL-YTTGMZPUSA-N 0 0 597.697 5.183 1 30 KKEFRN C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C=C/c3ccc(/C(N)=N/O)cc3)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 ZINC000064379462 562704912 /nfs/dbraw/zinc/70/49/12/562704912.db2.gz FGCONEKIELJBFC-ZSKFLDLRSA-N 0 0 608.720 5.610 1 30 KKEFRN O=C(/C(=C\c1ccc(Br)cc1)SCc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000064479821 562705884 /nfs/dbraw/zinc/70/58/84/562705884.db2.gz HODQYMOYBBVXGC-FYJGNVAPSA-N 0 0 506.234 7.508 1 30 KKEFRN O=C(/C(=C/c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000064499223 562706009 /nfs/dbraw/zinc/70/60/09/562706009.db2.gz KDCMGJCZBXTUJL-BKUYFWCQSA-N 0 0 510.236 6.595 1 30 KKEFRN CC(C)OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)CN)CC[C@@]34C)[C@@H]2C1 ZINC000064503603 562706045 /nfs/dbraw/zinc/70/60/45/562706045.db2.gz BPYNFOLYGXPJKG-NFPILXQNSA-N 0 0 569.827 6.789 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@H](C)N)CC[C@@]34C)[C@@H]2C1 ZINC000064513261 562706386 /nfs/dbraw/zinc/70/63/86/562706386.db2.gz PFILNRFHVVERBY-HJCNJGKSSA-N 0 0 555.800 6.399 1 30 KKEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1 ZINC000064516315 562706500 /nfs/dbraw/zinc/70/65/00/562706500.db2.gz GEXRIUQWXKWMPC-CIAFOILYSA-N 0 0 540.332 7.672 1 30 KKEFRN O=C(/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000064516638 562706548 /nfs/dbraw/zinc/70/65/48/562706548.db2.gz ZYABUJXVMLWUGR-OVVQPSECSA-N 0 0 567.888 7.379 1 30 KKEFRN COc1ccc(S/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064516690 562706550 /nfs/dbraw/zinc/70/65/50/562706550.db2.gz AQJCGXRLTCOEPY-KGENOOAVSA-N 0 0 504.243 7.236 1 30 KKEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(SCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000064527622 562707084 /nfs/dbraw/zinc/70/70/84/562707084.db2.gz BKNJGQZLFSVERS-CCVNUDIWSA-N 0 0 596.608 8.370 1 30 KKEFRN O=C(/C(=C\c1ccc(-c2ccccc2)s1)SCc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000064532004 562707400 /nfs/dbraw/zinc/70/74/00/562707400.db2.gz CELOFOZLLVPTMJ-PCLIKHOPSA-N 0 0 509.465 8.474 1 30 KKEFRN O=C(/C(=C\c1ccccc1OCc1ccccc1)SCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000064532288 562707451 /nfs/dbraw/zinc/70/74/51/562707451.db2.gz YGYAIJSPRLRSMT-OGLMXYFKSA-N 0 0 539.911 9.383 1 30 KKEFRN CON=C1C2[C@H](c3cccc(F)c3)N[C@H](c3cccc(F)c3)C1[C@@H](c1cccc(F)c1)N[C@H]2c1cccc(F)c1 ZINC000064539205 562707472 /nfs/dbraw/zinc/70/74/72/562707472.db2.gz YQSFSQLMDNCUEL-IKTFRGFKSA-N 0 0 545.580 6.949 1 30 KKEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1Br ZINC000064539902 562707617 /nfs/dbraw/zinc/70/76/17/562707617.db2.gz JEJPESDHSKQOHF-UHFFFAOYSA-N 0 0 503.404 5.473 1 30 KKEFRN CCCCCCCCCCCCNC(=O)c1cn2c3c(cc(F)c(N4CCN(C)CC4)c3OC[C@@H]2C)c1=O ZINC000064548719 562707871 /nfs/dbraw/zinc/70/78/71/562707871.db2.gz PDTWCFUWFIJDAV-QFIPXVFZSA-N 0 0 528.713 5.497 1 30 KKEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000064549744 562708123 /nfs/dbraw/zinc/70/81/23/562708123.db2.gz ZUKNWGIRWRHHPH-KCHLEUMXSA-N 0 0 594.653 5.821 1 30 KKEFRN C[C@@H](C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc21)c1ccc(-c2ccccc2)c(F)c1 ZINC000064549721 562708153 /nfs/dbraw/zinc/70/81/53/562708153.db2.gz MPDYHKIAIIEYNH-PIKZIKFNSA-N 0 0 556.638 5.724 1 30 KKEFRN CC(C)(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000064549912 562708168 /nfs/dbraw/zinc/70/81/68/562708168.db2.gz RSRMHQDUXAJHOR-DOEKTCAHSA-N 0 0 571.665 5.616 1 30 KKEFRN C=CCn1cc(/C(=C\C(=O)c2ccc(Br)cc2)c2cc(OC)c(OC)cc2OC)c2ccccc21 ZINC000064549903 562708187 /nfs/dbraw/zinc/70/81/87/562708187.db2.gz MQVSPBGDLHOLBM-JCMHNJIXSA-N 0 0 532.434 6.930 1 30 KKEFRN COc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000064553348 562708230 /nfs/dbraw/zinc/70/82/30/562708230.db2.gz LYHCENWQTGFFKR-KGENOOAVSA-N 0 0 536.241 5.918 1 30 KKEFRN COc1cc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc32)nn1 ZINC000064559091 562708352 /nfs/dbraw/zinc/70/83/52/562708352.db2.gz MDPRQRDAOYBFAS-BJMVGYQFSA-N 0 0 587.032 5.978 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(Cl)c1[C@H]2c1ccc(Cl)cc1 ZINC000064564946 562708635 /nfs/dbraw/zinc/70/86/35/562708635.db2.gz YVALXQRVJAIPHF-FQEVSTJZSA-N 0 0 529.449 5.358 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(Cl)c1[C@@H]2c1ccc(Cl)cc1 ZINC000064564948 562708646 /nfs/dbraw/zinc/70/86/46/562708646.db2.gz YVALXQRVJAIPHF-HXUWFJFHSA-N 0 0 529.449 5.358 1 30 KKEFRN O=C(/C=C/c1ccc(Oc2ccccc2)cc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc21 ZINC000064573589 562708725 /nfs/dbraw/zinc/70/87/25/562708725.db2.gz BDLMKMIPBCIIAG-XGLNBYONSA-N 0 0 552.631 5.620 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 ZINC000064585606 562708736 /nfs/dbraw/zinc/70/87/36/562708736.db2.gz OKJVVSRMMOTBCQ-HEPAGWHJSA-N 0 0 597.753 6.279 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(N4CC[C@@H](N5CCN(c6ccc(C(F)(F)F)cc6)CC5)C4=O)cc3)oc21 ZINC000066073712 562709555 /nfs/dbraw/zinc/70/95/55/562709555.db2.gz SQSOSUJLVMXEKH-AREMUKBSSA-N 0 0 545.565 5.621 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(C(=O)NCCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066074026 562709684 /nfs/dbraw/zinc/70/96/84/562709684.db2.gz JQHSVHGNMWCSQT-UHFFFAOYSA-N 0 0 532.566 6.730 1 30 KKEFRN C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066075583 562709987 /nfs/dbraw/zinc/70/99/87/562709987.db2.gz RTUQYAUUALKUBW-FQLAIMDPSA-N 0 0 556.619 5.680 1 30 KKEFRN CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1 ZINC000066077870 562710319 /nfs/dbraw/zinc/71/03/19/562710319.db2.gz CODRFCXJZNEDOM-UHFFFAOYSA-N 0 0 518.060 6.655 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(C(=O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc21 ZINC000066078191 562710425 /nfs/dbraw/zinc/71/04/25/562710425.db2.gz PNKGLAMXBOQUHR-UHFFFAOYSA-N 0 0 518.539 6.089 1 30 KKEFRN COC(=O)CCCC(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078947 562710533 /nfs/dbraw/zinc/71/05/33/562710533.db2.gz MWVVUNLXBKCZNL-QNGMXQGTSA-N 0 0 509.559 5.205 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1 ZINC000066113273 562712185 /nfs/dbraw/zinc/71/21/85/562712185.db2.gz XXMPJCWBUFAROG-BCQPYYSESA-N 0 0 598.660 5.374 1 30 KKEFRN O=C(Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3cnccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000066113281 562712206 /nfs/dbraw/zinc/71/22/06/562712206.db2.gz AOYMCPBZFOWZTD-LAFQKVLBSA-N 0 0 624.698 5.860 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC(=O)N(CCO)CCO)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000066114264 562712347 /nfs/dbraw/zinc/71/23/47/562712347.db2.gz FFQZDUMOCGKPJT-KNPCULJYSA-N 0 0 614.868 5.647 1 30 KKEFRN CC(C)Oc1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1 ZINC000066136488 562713169 /nfs/dbraw/zinc/71/31/69/562713169.db2.gz ZJYFYQJALSAKMF-UHFFFAOYSA-N 0 0 613.762 7.985 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](OC(C)=O)[C@H]5C(=O)OC)[C@@H]12 ZINC000066259872 562715377 /nfs/dbraw/zinc/71/53/77/562715377.db2.gz ZVORJAOTURUIIX-SREYNKHISA-N 0 0 526.758 6.784 1 30 KKEFRN O=C1/C(=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)CCC/C1=C\c1ccc(C(F)(F)F)cc1C(F)(F)F ZINC000066263431 562715519 /nfs/dbraw/zinc/71/55/19/562715519.db2.gz VXCBXNDUINAQRO-VOMDNODZSA-N 0 0 546.351 8.982 1 30 KKEFRN Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)Oc5ccccc5)CC4)cc3)oc21 ZINC000066263031 562715532 /nfs/dbraw/zinc/71/55/32/562715532.db2.gz QXWSEDZUHMPRHO-UHFFFAOYSA-N 0 0 510.550 5.293 1 30 KKEFRN N#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1 ZINC000066263559 562715557 /nfs/dbraw/zinc/71/55/57/562715557.db2.gz VAYHFUFGVBVFMY-UHFFFAOYSA-N 0 0 569.024 6.733 1 30 KKEFRN CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000066263774 562715610 /nfs/dbraw/zinc/71/56/10/562715610.db2.gz FAZYUGQIKLHBTH-UHFFFAOYSA-N 0 0 501.546 5.313 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000068014175 562715670 /nfs/dbraw/zinc/71/56/70/562715670.db2.gz WHUCKFJJQPWATM-NRFANRHFSA-N 0 0 633.555 7.381 1 30 KKEFRN CC[C@H]1[C@@H]2c3c(c4ccccc4n(C)c3=O)O[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071294791 562716970 /nfs/dbraw/zinc/71/69/70/562716970.db2.gz YLJXACKJXNJAND-XWZVPRMZSA-N 0 0 530.646 5.095 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O ZINC000071295079 562717124 /nfs/dbraw/zinc/71/71/24/562717124.db2.gz SGVPRAQEBCCZBV-FGTYGHLOSA-N 0 0 532.721 9.254 1 30 KKEFRN CC[C@H]1[C@H]2c3c(=O)c4ccccc4n(C)c3O[C@H](c3ccccc3)[C@@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071295809 562717372 /nfs/dbraw/zinc/71/73/72/562717372.db2.gz VSMPPQZCYJFZCU-JNCGJTRXSA-N 0 0 530.646 5.095 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC)O[C@@H]3OC(C)=O ZINC000071296656 562717621 /nfs/dbraw/zinc/71/76/21/562717621.db2.gz IIKQVONZJJQKFU-LMANASGISA-N 0 0 572.739 5.316 1 30 KKEFRN CCCCOC(=O)[C@@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000071316054 562717849 /nfs/dbraw/zinc/71/78/49/562717849.db2.gz QRUBERBKAUXMQG-LVVWDAJCSA-N 0 0 524.786 7.735 1 30 KKEFRN C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC ZINC000071317666 562718252 /nfs/dbraw/zinc/71/82/52/562718252.db2.gz NDOHRVMLLLVSCS-DBJVCEQOSA-N 0 0 510.759 8.003 1 30 KKEFRN C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@@]2(CO2)CC[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1OC(=O)N(Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000071318903 562718627 /nfs/dbraw/zinc/71/86/27/562718627.db2.gz MQTBIARTWRSVFS-KOLPJKKFSA-N 0 0 602.772 6.230 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1 ZINC000071341496 562719967 /nfs/dbraw/zinc/71/99/67/562719967.db2.gz HGDAKQBMHUYVBB-NMOIWUCVSA-N 0 0 584.797 10.079 1 30 KKEFRN C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2OC)ccc1O ZINC000071411213 562720178 /nfs/dbraw/zinc/72/01/78/562720178.db2.gz ZCPZTASRMQSNMO-RWDSODADSA-N 0 0 501.417 6.644 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)C4CCCCC4)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000072107119 562721160 /nfs/dbraw/zinc/72/11/60/562721160.db2.gz KBEIQXZCTPOYJA-IBGZPJMESA-N 0 0 623.684 5.678 1 30 KKEFRN CC(C)(C)OC(=O)N[C@H](C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21)C(C)(C)C ZINC000072107387 562721215 /nfs/dbraw/zinc/72/12/15/562721215.db2.gz HLNCNWNWSSHOOA-NFKWSWOTSA-N 0 0 699.650 6.934 1 30 KKEFRN CCCCCCCCC(=O)O[C@]1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 ZINC000072107279 562721222 /nfs/dbraw/zinc/72/12/22/562721222.db2.gz NJAOKUKZBFTDSJ-GDLZYMKVSA-N 0 0 532.482 7.721 1 30 KKEFRN CCCCCCCCn1c2ccccc2c2ccc(OC3C(=O)[C@@H](Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21 ZINC000072107906 562721398 /nfs/dbraw/zinc/72/13/98/562721398.db2.gz ATPDEEMKNFGJNJ-UUWRZZSWSA-N 0 0 616.758 8.686 1 30 KKEFRN CCCCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 ZINC000072108829 562721491 /nfs/dbraw/zinc/72/14/91/562721491.db2.gz OHRBZMKUCLAJRR-QVAGMWBUSA-N 0 0 531.454 7.210 1 30 KKEFRN CCCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072109289 562721559 /nfs/dbraw/zinc/72/15/59/562721559.db2.gz ZKYHZYOUYWOTAA-PJJLUWSFSA-N 0 0 556.464 5.795 1 30 KKEFRN CCCCCCCC(=O)O[C@@]1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 ZINC000072109762 562721691 /nfs/dbraw/zinc/72/16/91/562721691.db2.gz 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COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2c(Cl)cccc2Cl)ccc1O ZINC000095557928 562762245 /nfs/dbraw/zinc/76/22/45/562762245.db2.gz AZLCPYIJNUFMKJ-YJRQJWIRSA-N 0 0 657.575 8.695 1 30 KKEFRN C[C@@H](C(=O)[O-])c1ccc([C@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095558704 562762489 /nfs/dbraw/zinc/76/24/89/562762489.db2.gz DAXUHCFVRMWEHX-QUGAMOGWSA-N 0 0 553.518 8.063 1 30 KKEFRN COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cnnc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095559651 562762794 /nfs/dbraw/zinc/76/27/94/562762794.db2.gz WUOPTKZVWKPGMY-WUPALEIKSA-N 0 0 547.784 7.129 1 30 KKEFRN COc1cc(C)cc(OC)c1Oc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(OC)cc(C)cc3OC)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095559888 562762900 /nfs/dbraw/zinc/76/29/00/562762900.db2.gz IRUNYVLVOLRFDQ-UHFFFAOYSA-N 0 0 782.822 7.047 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095559839 562762927 /nfs/dbraw/zinc/76/29/27/562762927.db2.gz XLBZRHVKUWMLDF-HEXKZHLZSA-N 0 0 569.787 6.895 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095560687 562763160 /nfs/dbraw/zinc/76/31/60/562763160.db2.gz DILFKNZJMFIMBV-VBGOFTNHSA-N 0 0 601.857 7.909 1 30 KKEFRN O=C(CCCCC[C@@H]1c2nc(Cc3ccccc3)c(o2)[C@@H](Cc2ccccc2)CCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000095562359 562763674 /nfs/dbraw/zinc/76/36/74/562763674.db2.gz JPFZLPCINWHUKQ-YYFXGUOYSA-N 0 0 646.836 7.219 1 30 KKEFRN CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C#N)cc1)O2 ZINC000095565958 562764732 /nfs/dbraw/zinc/76/47/32/562764732.db2.gz XKUXTMHUYPAKHP-LJAQVGFWSA-N 0 0 521.564 5.072 1 30 KKEFRN COc1ccc2c(c1)[C@H](CC(C)=O)N(c1ccc(C#CC3(O)CCCCC3)cc1)C(c1cc(OC)cc(OC)c1)=C2 ZINC000095566432 562765021 /nfs/dbraw/zinc/76/50/21/562765021.db2.gz RLCVGRLWSQUJCN-UMSFTDKQSA-N 0 0 551.683 6.798 3 30 KKEFRN CCCCCCCCN1C2=CCC[C@]2(C(=O)OCC)C[C@@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C1=O ZINC000095568085 562766286 /nfs/dbraw/zinc/76/62/86/562766286.db2.gz AZVAGPZBOSZEGV-DFHRPNOPSA-N 0 0 536.635 6.148 3 30 KKEFRN Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2cc3ccccc3[nH]2)c1=O ZINC000095568880 562767019 /nfs/dbraw/zinc/76/70/19/562767019.db2.gz TVDBTCWQKINRPT-WJOKGBTCSA-N 0 0 523.596 6.261 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095570312 562768104 /nfs/dbraw/zinc/76/81/04/562768104.db2.gz GUDTUEKXSDPSAJ-WVXBCFDCSA-N 0 0 564.689 6.784 3 30 KKEFRN C#CCN(C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H](OC(=O)NCc2ccccc2)[C@H]1OC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000095570512 562768258 /nfs/dbraw/zinc/76/82/58/562768258.db2.gz XOLCXHPSOLTBFK-QRZOQVTHSA-N 0 0 748.858 5.035 3 30 KKEFRN COc1cccc(C2=Cc3ccc(F)cc3[C@@H](CC(C)=O)N2c2ccc(C#CC3(O)CCCCC3)cc2)c1 ZINC000095571137 562768834 /nfs/dbraw/zinc/76/88/34/562768834.db2.gz DENUJZIWCCULEN-JGCGQSQUSA-N 0 0 509.621 6.920 3 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095571648 562769144 /nfs/dbraw/zinc/76/91/44/562769144.db2.gz ZZOKRSQSLSCEAE-LQDDJWCHSA-N 0 0 690.844 8.673 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(F)cc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095573824 562769799 /nfs/dbraw/zinc/76/97/99/562769799.db2.gz LZECMGFZAYLLQF-MHZLTWQESA-N 0 0 559.439 6.007 1 30 KKEFRN 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]3[C@]4(C)CCC(=O)OC3(C)C)[C@@H]2C1 ZINC000095574737 562770079 /nfs/dbraw/zinc/77/00/79/562770079.db2.gz ZIHXBMUCCPGYPA-IFKCNIDHSA-N 0 0 512.731 6.826 1 30 KKEFRN NC(=O)[C@H](Cc1ccccc1)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095574769 562770095 /nfs/dbraw/zinc/77/00/95/562770095.db2.gz ROYLFSPKCIXLCA-NSOVKSMOSA-N 0 0 620.562 5.228 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O)c1ccccc1 ZINC000095575196 562770226 /nfs/dbraw/zinc/77/02/26/562770226.db2.gz VNRNRYHDZHHYIZ-KPURRNSFSA-N 0 0 569.503 6.107 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]1c1ccccc1)C2 ZINC000095578655 562771333 /nfs/dbraw/zinc/77/13/33/562771333.db2.gz UYLMAOOKHVVQNI-UMSFTDKQSA-N 0 0 614.746 6.932 1 30 KKEFRN C/C(=N\OCc1ccc(-c2ccc(F)c(F)c2)c(C(F)(F)F)c1)c1ccc(C[NH2+]CCC(=O)[O-])cc1 ZINC000095586219 562773884 /nfs/dbraw/zinc/77/38/84/562773884.db2.gz XDFHQZVNMYEPEY-MHDJOFBISA-N 0 0 506.471 6.156 1 30 KKEFRN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000095586968 562774154 /nfs/dbraw/zinc/77/41/54/562774154.db2.gz NUGLIROFZZXZSJ-WEMBUXJDSA-N 0 0 633.661 5.103 1 30 KKEFRN CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc32)[C@@]2(c3ccccc3NC2=O)[C@]12c1ccccc1N(c1ccccc1)C2=O ZINC000095588495 562774671 /nfs/dbraw/zinc/77/46/71/562774671.db2.gz DTTPBRXKKGZARP-GVBYMILNSA-N 0 0 563.617 5.270 1 30 KKEFRN S=C1N=NC(COc2cccc3ccccc32)N1N=Cc1c[nH]nc1-c1cc(Cl)sc1Cl ZINC000095589992 562775145 /nfs/dbraw/zinc/77/51/45/562775145.db2.gz QXIPOSNPXNWOQW-KIBLKLHPSA-N 0 0 501.424 5.940 1 30 KKEFRN COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000095591329 562775611 /nfs/dbraw/zinc/77/56/11/562775611.db2.gz WTKPSUNFUNPRKQ-GQNNIVEFSA-N 0 0 709.841 5.390 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1cccc(C(F)(F)F)c1 ZINC000095591653 562775703 /nfs/dbraw/zinc/77/57/03/562775703.db2.gz MZFXUKFIMRRQMH-DHZHZOJOSA-N 0 0 552.545 6.951 1 30 KKEFRN COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000095591837 562775773 /nfs/dbraw/zinc/77/57/73/562775773.db2.gz UOBCMTVBGNHLIF-ZQVNXANISA-N 0 0 667.763 5.419 1 30 KKEFRN CCOC(=O)c1cc2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc([C@H](C)CC)c2oc1=O ZINC000095593206 562776132 /nfs/dbraw/zinc/77/61/32/562776132.db2.gz LKWQXDPQOKDNEU-OYLFLEFRSA-N 0 0 521.610 5.260 1 30 KKEFRN CCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C ZINC000095594472 562776477 /nfs/dbraw/zinc/77/64/77/562776477.db2.gz SPRKMQXAARGKMG-SEQCSIABSA-N 0 0 542.801 8.305 1 30 KKEFRN CCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1 ZINC000095600636 562779106 /nfs/dbraw/zinc/77/91/06/562779106.db2.gz GSYNXXJPWSMZAM-SVBPBHIXSA-N 0 0 554.590 6.252 3 30 KKEFRN CCCCCCCCN1C2=CCC[C@]2(C(=O)OCC)C[C@@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C1=O ZINC000095604033 562780803 /nfs/dbraw/zinc/78/08/03/562780803.db2.gz MASXJYWSPSNPCK-LNMWKERSSA-N 0 0 526.762 6.145 3 30 KKEFRN CCCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000095604148 562780877 /nfs/dbraw/zinc/78/08/77/562780877.db2.gz XLAQPDKNKWNNLF-XRKRLSELSA-O 0 0 548.766 7.800 1 30 KKEFRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@H](O)c1ccc([C@@H](O)C(=NNc2ccccc2)c2cnc3cc([N+](=O)[O-])ccc3n2)cc1 ZINC000095606369 562782034 /nfs/dbraw/zinc/78/20/34/562782034.db2.gz OKJUCDRNHHHKOT-NGQGAUJDSA-N 0 0 736.705 6.195 1 30 KKEFRN C=CCOC(=O)CCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O ZINC000095608633 562783621 /nfs/dbraw/zinc/78/36/21/562783621.db2.gz OBISIACCQCGEPU-KTZIAQHRSA-N 0 0 767.316 5.614 1 30 KKEFRN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCCc2cccnc2)c2cccnc2)c1)C3 ZINC000095612213 562785329 /nfs/dbraw/zinc/78/53/29/562785329.db2.gz IYXZHKJXXANYCY-XXOZPOHBSA-N 0 0 813.428 8.666 1 30 KKEFRN C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccc(-c6ccccc6)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000095612571 562785617 /nfs/dbraw/zinc/78/56/17/562785617.db2.gz GUQCPXVDDXMDID-QNGWXLTQSA-N 0 0 737.611 5.353 1 30 KKEFRN C=C1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](O)[C@H]1OC[C@@H](C)CC ZINC000095612642 562785700 /nfs/dbraw/zinc/78/57/00/562785700.db2.gz WAWLFJSWSSHGMA-WPVJCUSJSA-N 0 0 807.934 5.349 1 30 KKEFRN COc1cc(CCC[NH+]2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000095612887 562785892 /nfs/dbraw/zinc/78/58/92/562785892.db2.gz REHZPUBHLVXFPB-WJOKGBTCSA-N 0 0 775.950 6.280 1 30 KKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095615479 562787308 /nfs/dbraw/zinc/78/73/08/562787308.db2.gz GVGNOLWIUGQIHW-UKWGHVSLSA-N 0 0 509.475 7.023 1 30 KKEFRN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO ZINC000095868237 562789882 /nfs/dbraw/zinc/78/98/82/562789882.db2.gz YRTSLLAKGCVTPD-GLLVRZJTSA-N 0 0 627.807 6.040 1 30 KKEFRN CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3 ZINC000096168495 562790720 /nfs/dbraw/zinc/79/07/20/562790720.db2.gz RJQUTQDJLQDJKQ-MTGQEHGPSA-N 0 0 760.918 5.147 1 30 KKEFRN C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccccc2C#N)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000096272243 562794047 /nfs/dbraw/zinc/79/40/47/562794047.db2.gz JCCDSNDRPCCQED-WVGFPPCDSA-N 0 0 674.750 6.540 1 30 KKEFRN Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CSCN1[C@]21c2cccc3cccc(c23)C1=O ZINC000096272736 562794166 /nfs/dbraw/zinc/79/41/66/562794166.db2.gz NVXDHORIAUGGJT-IWMWNFPRSA-N 0 0 570.758 6.605 1 30 KKEFRN CC[C@H](C)C(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H](OC(C)=O)C[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C ZINC000096273546 562794548 /nfs/dbraw/zinc/79/45/48/562794548.db2.gz IELZXMUWBMNRHA-MIWGZUOWSA-N 0 0 550.692 5.986 1 30 KKEFRN 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C[C@]1(c2ccccc2)CC(=O)C([C@@H](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1 ZINC000101356776 562810392 /nfs/dbraw/zinc/81/03/92/562810392.db2.gz LHCOZKWTLBDTFM-QPQHGXMVSA-N 0 0 567.479 8.147 1 30 KKEFRN C[C@]1(c2ccccc2)CC(=O)C([C@H]2C[C@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000101363015 562810407 /nfs/dbraw/zinc/81/04/07/562810407.db2.gz BOKGXPIFERMENI-UQXRSUMOSA-N 0 0 565.507 8.604 1 30 KKEFRN C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000101445025 562810696 /nfs/dbraw/zinc/81/06/96/562810696.db2.gz NZGHXKMUEBZPLG-BGZXMPFXSA-N 0 0 533.753 5.706 1 30 KKEFRN O=C(Oc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1)c1ccccc1[N+](=O)[O-] ZINC000101474789 562810936 /nfs/dbraw/zinc/81/09/36/562810936.db2.gz FMAQLVCKRZNGOZ-JVCXMKTPSA-N 0 0 531.484 5.412 1 30 KKEFRN CC1(C)C=C(CN2C/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C2)C(C)(C)N1O ZINC000101903695 562812343 /nfs/dbraw/zinc/81/23/43/562812343.db2.gz MAIUJBTYELQXNC-JFMUQQRKSA-N 0 0 563.562 7.221 1 30 KKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000101961255 562812366 /nfs/dbraw/zinc/81/23/66/562812366.db2.gz KFACDPBZBWTWMN-NJEMLTPYSA-N 0 0 522.432 6.886 1 30 KKEFRN Cc1ccc(Oc2nc3ccc(C)cc3cc2[C@H]2c3c(c4ccccc4oc3=O)OC(N)=C2CC#N)cc1 ZINC000101987944 562812478 /nfs/dbraw/zinc/81/24/78/562812478.db2.gz LSTQZZGVEZWGDD-SANMLTNESA-N 0 0 501.542 6.359 1 30 KKEFRN COc1ccc2nc(Oc3ccc(C)cc3)c([C@H]3c4c(c5cc(C)ccc5oc4=O)OC(N)=C3CC#N)cc2c1 ZINC000101986746 562812489 /nfs/dbraw/zinc/81/24/89/562812489.db2.gz LAJOZACFLGQTPX-MHZLTWQESA-N 0 0 531.568 6.367 1 30 KKEFRN Cc1ccc2oc(=O)c3c(c2c1)OC(N)=C(CC#N)[C@@H]3c1cc2ccccc2nc1Oc1ccc(Cl)cc1 ZINC000101987093 562812503 /nfs/dbraw/zinc/81/25/03/562812503.db2.gz IXGRRGYQCTVXML-RUZDIDTESA-N 0 0 521.960 6.704 1 30 KKEFRN C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCC ZINC000102070790 562812656 /nfs/dbraw/zinc/81/26/56/562812656.db2.gz JPFGLFFYYBSBSP-KDKDMASASA-N 0 0 516.719 6.672 1 30 KKEFRN C=C1CC[C@@H]2O[C@]2(COC(=O)CCCCCCCCCCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1 ZINC000102186411 562812863 /nfs/dbraw/zinc/81/28/63/562812863.db2.gz NAPUKTCACJEKGG-XXVXUSBESA-N 0 0 518.779 7.433 1 30 KKEFRN CC(=O)OCC(C)=C1C(OC(C)=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](OC(C)=O)[C@H](C)CC[C@@H]12 ZINC000102935423 562813584 /nfs/dbraw/zinc/81/35/84/562813584.db2.gz IPTSNIQDTMWNTA-QKAMRGMWSA-N 0 0 530.702 6.413 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3cccc(Cl)c3)=C(C(=O)/C=C/c3cccc(Cl)c3)[C@@H](c3ccccc3)N12 ZINC000102988528 562813941 /nfs/dbraw/zinc/81/39/41/562813941.db2.gz BVIKQQPVUKBHAS-NCHIHOFXSA-N 0 0 529.492 8.564 1 30 KKEFRN CC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=C(C(=O)/C=C/c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N12 ZINC000103007153 562814022 /nfs/dbraw/zinc/81/40/22/562814022.db2.gz OODYMOXTHOGRDY-OUDQMPBSSA-N 0 0 563.937 9.218 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O[C@]3(C)C=C[C@@H]([C@@H](C)CCC=C(C)C)C[C@@H]3O)c(OC)c2)ccc1O ZINC000103028614 562814081 /nfs/dbraw/zinc/81/40/81/562814081.db2.gz GDCIFFCZWAMXLE-XYHBIZDZSA-N 0 0 588.741 7.604 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103168536 562814675 /nfs/dbraw/zinc/81/46/75/562814675.db2.gz YLHIKAZDQUGXRM-RUZDIDTESA-N 0 0 577.081 5.708 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccc(OC(F)(F)F)cc2)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@H]1c1ccco1 ZINC000103170013 562814767 /nfs/dbraw/zinc/81/47/67/562814767.db2.gz FLGDTKFXGLLODL-FYYLOGMGSA-N 0 0 570.915 5.362 1 30 KKEFRN Fc1ccc(Br)cc1/C=N/[C@@H]1Oc2ccccc2C[C@@H]1c1noc(-c2cc(Br)ccc2F)n1 ZINC000103188115 562815563 /nfs/dbraw/zinc/81/55/63/562815563.db2.gz VWWYETWAMCZVJJ-OZQYJXMCSA-N 0 0 575.207 6.704 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 ZINC000103200589 562816078 /nfs/dbraw/zinc/81/60/78/562816078.db2.gz FIRZSTHPHOAXJB-IPEPUNFFSA-N 0 0 507.380 6.085 1 30 KKEFRN O=C(NC(=O)N(SNc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1c(F)cccc1F ZINC000103201850 562816090 /nfs/dbraw/zinc/81/60/90/562816090.db2.gz VZZYLMVCJKYAAO-UHFFFAOYSA-N 0 0 535.416 7.034 1 30 KKEFRN Cc1nn(-c2ccc(C)cc2)c(Sc2ccc(C)cc2)c1/C=N/OCc1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000103203766 562816258 /nfs/dbraw/zinc/81/62/58/562816258.db2.gz KPEXWGVFEKLBBE-DPNNOFEESA-N 0 0 556.135 7.955 1 30 KKEFRN Cc1cc(-c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C ZINC000103204376 562816352 /nfs/dbraw/zinc/81/63/52/562816352.db2.gz ILTLHGICZLYCDT-NRFANRHFSA-N 0 0 549.899 7.851 1 30 KKEFRN COc1cccc(C(=O)OCn2c(-c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F)c1 ZINC000103205020 562816393 /nfs/dbraw/zinc/81/63/93/562816393.db2.gz GYBKYADLUOGSBJ-UHFFFAOYSA-N 0 0 513.697 6.285 1 30 KKEFRN Cc1ccc(-c2csc(N=NCc3cn(-c4ccc(S(N)(=O)=O)cc4)nc3-c3ccc(C)cc3)n2)cc1 ZINC000103205451 562816407 /nfs/dbraw/zinc/81/64/07/562816407.db2.gz XSFJSYBGCKWUPO-WKULSOCRSA-N 0 0 528.663 5.373 1 30 KKEFRN N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(Br)cc1Cl ZINC000103207582 562816475 /nfs/dbraw/zinc/81/64/75/562816475.db2.gz PZXRDPAUZYURRE-FYYLOGMGSA-N 0 0 600.260 5.880 1 30 KKEFRN N#CC1(C#N)[C@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1c1cccc(Br)c1 ZINC000103207571 562816478 /nfs/dbraw/zinc/81/64/78/562816478.db2.gz FASCMEHKPGNAID-GGAORHGYSA-N 0 0 565.815 5.226 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(CN=Nc3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccccc3)n2)cc1 ZINC000103207606 562816479 /nfs/dbraw/zinc/81/64/79/562816479.db2.gz QWOYKAOZTFKYKW-CCVNUDIWSA-N 0 0 535.054 5.410 1 30 KKEFRN Cc1ccc(-c2csc(N=NCc3cn(-c4ccc(S(N)(=O)=O)cc4)nc3-c3ccc(F)cc3)n2)cc1 ZINC000103207616 562816499 /nfs/dbraw/zinc/81/64/99/562816499.db2.gz JJTGDYVFGXGEKW-IPPBACCNSA-N 0 0 532.626 5.204 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000103210422 562816661 /nfs/dbraw/zinc/81/66/61/562816661.db2.gz CDCIUUFHDSABPV-RUZDIDTESA-N 0 0 523.583 6.981 1 30 KKEFRN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103210636 562816693 /nfs/dbraw/zinc/81/66/93/562816693.db2.gz SPFDSOLTBHMVEV-OAHLLOKOSA-N 0 0 583.832 7.727 1 30 KKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 ZINC000103212031 562816785 /nfs/dbraw/zinc/81/67/85/562816785.db2.gz LZGWAHSHLYDGSO-VWLOTQADSA-N 0 0 507.565 6.215 1 30 KKEFRN O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1 ZINC000103214936 562817012 /nfs/dbraw/zinc/81/70/12/562817012.db2.gz CNKCPJRLQWYZFE-XMMPIXPASA-N 0 0 511.984 6.859 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1ccc(C(F)(F)F)c(F)c1 ZINC000103217924 562817239 /nfs/dbraw/zinc/81/72/39/562817239.db2.gz KYRZLPGFPQZDRG-JTHBVZDNSA-N 0 0 572.906 5.622 1 30 KKEFRN CCCO[C@@H](Nc1c([S@@](C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219149 562817329 /nfs/dbraw/zinc/81/73/29/562817329.db2.gz WWYXLBWYJLDNSU-YPSMLTEGSA-N 0 0 572.651 6.342 1 30 KKEFRN CCCO[C@H](Nc1c([S@](C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl ZINC000103219152 562817337 /nfs/dbraw/zinc/81/73/37/562817337.db2.gz WWYXLBWYJLDNSU-BBFFTDKLSA-N 0 0 572.651 6.342 1 30 KKEFRN C[C@H](Oc1ccc(Cl)cc1)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F ZINC000103220905 562817450 /nfs/dbraw/zinc/81/74/50/562817450.db2.gz YLOASUMBTVBROT-LBPRGKRZSA-N 0 0 562.169 7.083 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1 ZINC000103222358 562817461 /nfs/dbraw/zinc/81/74/61/562817461.db2.gz ZTSKMWPASCRPEF-WLMJRQBISA-N 0 0 507.380 6.085 1 30 KKEFRN O=C(C[C@H](CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 ZINC000103232289 562818348 /nfs/dbraw/zinc/81/83/48/562818348.db2.gz SJYJYZMMTFHJKC-KRWDZBQOSA-N 0 0 579.278 6.216 1 30 KKEFRN Cc1cc(Br)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2[N+](=O)[O-])c(Br)c1 ZINC000103256927 562820904 /nfs/dbraw/zinc/82/09/04/562820904.db2.gz NSZNGEGNOFMAML-UHFFFAOYSA-N 0 0 504.138 6.231 1 30 KKEFRN O=C1C(=O)N(CCCn2cc(COc3ccc(C=NNc4ccnc5cc(Cl)ccc54)cc3)nn2)c2ccc(Cl)cc21 ZINC000103265156 562822089 /nfs/dbraw/zinc/82/20/89/562822089.db2.gz DJBPTPATKVLLAW-AABVJFSESA-N 0 0 600.466 5.778 1 30 KKEFRN O=C1C(=O)N(CCCCn2cc(COc3ccc(C=NNc4ccnc5cc(Cl)ccc54)cc3)nn2)c2ccccc21 ZINC000103265220 562822123 /nfs/dbraw/zinc/82/21/23/562822123.db2.gz ZCISIVANXGKGII-FABQOPTDSA-N 0 0 580.048 5.514 1 30 KKEFRN O=C1C(=O)N(CCn2cc(COc3ccc(C=NNc4ccnc5cc(Cl)ccc54)cc3)nn2)c2ccc(Cl)cc21 ZINC000103265151 562822128 /nfs/dbraw/zinc/82/21/28/562822128.db2.gz CGVJQWKKJHJTHA-ROPCREHHSA-N 0 0 586.439 5.388 1 30 KKEFRN C=CCc1cc(/C=C2\CC/C(=C\c3ccc(O[C@H]4CCCCO4)c(CC=C)c3)C2=O)ccc1O[C@@H]1CCCCO1 ZINC000103267844 562822552 /nfs/dbraw/zinc/82/25/52/562822552.db2.gz QBBUGUNMXYYCPN-UNUNXPPPSA-N 0 0 540.700 7.784 1 30 KKEFRN CC(C)(c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1 ZINC000103268775 562822716 /nfs/dbraw/zinc/82/27/16/562822716.db2.gz HHKCQWTYSCHFNW-UHFFFAOYSA-N 0 0 553.413 7.199 1 30 KKEFRN C[C@@H](c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1 ZINC000103268770 562822722 /nfs/dbraw/zinc/82/27/22/562822722.db2.gz FGBHRBUPJBMXEP-NSHDSACASA-N 0 0 539.386 7.025 1 30 KKEFRN CCCCCCCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000103274997 562823178 /nfs/dbraw/zinc/82/31/78/562823178.db2.gz WJBIZYQRAXPLLL-UQRQXUALSA-N 0 0 529.677 6.983 1 30 KKEFRN CCCCCCC(=O)Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCCCCC)c(OC)c2)cc1OC ZINC000103276209 562823204 /nfs/dbraw/zinc/82/32/04/562823204.db2.gz JPGSTHKGEJVSML-MXWIWYRXSA-N 0 0 592.729 7.710 1 30 KKEFRN Cc1c(-c2csc(/N=C3\S/C(=C\c4ccc(N(C)C)cc4)C(=O)N3c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C ZINC000103281749 562823596 /nfs/dbraw/zinc/82/35/96/562823596.db2.gz VMEVUVIIEMHVHG-NTGXFVDLSA-N 0 0 592.750 6.483 1 30 KKEFRN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 ZINC000103287492 562823918 /nfs/dbraw/zinc/82/39/18/562823918.db2.gz OUKSEBKPXVQOSP-XBXARRHUSA-N 0 0 529.999 5.764 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\SC(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103292365 562824296 /nfs/dbraw/zinc/82/42/96/562824296.db2.gz CGZCLCKAYWYQJU-HMIFOZJVSA-N 0 0 535.506 6.905 1 30 KKEFRN Cn1c(=O)c(C#N)c(-c2ccc(Cl)cc2)nc1N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000103295795 562824512 /nfs/dbraw/zinc/82/45/12/562824512.db2.gz LLFAGTRFUJQPMK-XMMPIXPASA-N 0 0 500.389 5.981 1 30 KKEFRN Cn1c(=O)c(C#N)c(-c2ccc(Cl)cc2)nc1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000103295853 562824561 /nfs/dbraw/zinc/82/45/61/562824561.db2.gz PVIJWLPTAPUKNB-XMMPIXPASA-N 0 0 500.389 5.981 1 30 KKEFRN CC[C@@H](C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)c(-c2ccc(Cl)cc2)c1C#N ZINC000103301096 562824986 /nfs/dbraw/zinc/82/49/86/562824986.db2.gz JWGLCSXBTWWJLZ-KDOFPFPSSA-N 0 0 536.119 5.536 1 30 KKEFRN CC[C@H](C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)c(-c2ccc(Cl)cc2)c1C#N ZINC000103301099 562825013 /nfs/dbraw/zinc/82/50/13/562825013.db2.gz JWGLCSXBTWWJLZ-KSSFIOAISA-N 0 0 536.119 5.536 1 30 KKEFRN O=C(NC[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1)[C@](O)(c1ccccc1)C(F)(F)F ZINC000114404720 562828212 /nfs/dbraw/zinc/82/82/12/562828212.db2.gz CMNNDSPUDJVCNI-VSGBNLITSA-N 0 0 594.502 6.474 1 30 KKEFRN CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F ZINC000114529688 562828330 /nfs/dbraw/zinc/82/83/30/562828330.db2.gz RZZQOPUUGKMRNW-AOYPEHQESA-N 0 0 595.502 6.988 1 30 KKEFRN CC(C)c1cccc(-c2cccc3c2CC[C@@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@@H](O)C(F)(F)F)c1 ZINC000116680673 562829451 /nfs/dbraw/zinc/82/94/51/562829451.db2.gz JNJBSMQKPBOHHP-AZGAKELHSA-N 0 0 555.534 8.131 1 30 KKEFRN CC(C)Oc1cccc(-c2cccc3c2CC[C@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@@H](O)C(F)(F)F)c1 ZINC000116681061 562829473 /nfs/dbraw/zinc/82/94/73/562829473.db2.gz ULDQNRYNQKSXBT-AOYPEHQESA-N 0 0 571.533 7.795 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(Cl)c3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000116684193 562829482 /nfs/dbraw/zinc/82/94/82/562829482.db2.gz KKOFFBAXJSZKCK-JTHBVZDNSA-N 0 0 547.898 7.661 1 30 KKEFRN Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21 ZINC000118092508 562830117 /nfs/dbraw/zinc/83/01/17/562830117.db2.gz BHMKBLCQWCTDIQ-UHFFFAOYSA-N 0 0 603.582 8.653 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(SC(F)(F)F)c1)C(F)(F)F ZINC000118769133 562830526 /nfs/dbraw/zinc/83/05/26/562830526.db2.gz JZTMYKFJTDPAKC-LEWJYISDSA-N 0 0 583.472 7.727 1 30 KKEFRN COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccc1F)c1ccccc1F ZINC000118713705 562830529 /nfs/dbraw/zinc/83/05/29/562830529.db2.gz PSHNWWBJXFQVNM-UHFFFAOYSA-N 0 0 510.581 5.431 1 30 KKEFRN CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000118921427 562830974 /nfs/dbraw/zinc/83/09/74/562830974.db2.gz PMWHRWVABDQBFV-QLRYGJKESA-N 0 0 599.809 6.775 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)ONC(=N)c5ccc(Br)cc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921602 562830992 /nfs/dbraw/zinc/83/09/92/562830992.db2.gz HKNIZHDIOQKPGR-IRGTZXILSA-N 0 0 555.513 6.043 1 30 KKEFRN CCN(CCC#N)C(=O)c1ccc(-c2nc(COc3cc(F)cc4oc(-c5cn6nc(OC)sc6n5)cc43)cs2)cc1 ZINC000143359760 562834947 /nfs/dbraw/zinc/83/49/47/562834947.db2.gz POMDUOSOHRCLGK-UHFFFAOYSA-N 0 0 602.673 6.430 1 30 KKEFRN Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1 ZINC000147240170 562839214 /nfs/dbraw/zinc/83/92/14/562839214.db2.gz CXFTXUPYIHPUAT-QFIPXVFZSA-N 0 0 582.480 5.602 1 30 KKEFRN Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CC[C@H](F)C3)nc21 ZINC000148233755 562840654 /nfs/dbraw/zinc/84/06/54/562840654.db2.gz TUKLDIUYPDNCKM-KRWDZBQOSA-N 0 0 536.493 5.163 1 30 KKEFRN COc1ccc2cc(C#Cc3ccc(-n4c(/C=C/c5ccc(F)cc5)nc5ccccc5c4=O)c(C)c3)ccc2c1 ZINC000149519579 562842707 /nfs/dbraw/zinc/84/27/07/562842707.db2.gz KVUBWNYXHIXQJO-DEDYPNTBSA-N 0 0 536.606 7.565 1 30 KKEFRN COC(=O)N1CCc2[nH]c(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)c(C)cc3C3CCC3)nc2C1 ZINC000150189500 562842960 /nfs/dbraw/zinc/84/29/60/562842960.db2.gz ITMFQCBXXFMUPN-UHFFFAOYSA-N 0 0 555.654 5.750 1 30 KKEFRN CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCOCC2)nc1 ZINC000150296182 562843080 /nfs/dbraw/zinc/84/30/80/562843080.db2.gz GGHNVEFEGFTTCP-UHFFFAOYSA-N 0 0 555.654 5.014 1 30 KKEFRN CCOc1n[nH]c(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(CC)cc2C2CCC2)n1 ZINC000150323161 562843103 /nfs/dbraw/zinc/84/31/03/562843103.db2.gz GQOWUYCMKKLWRH-UHFFFAOYSA-N 0 0 501.606 5.673 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C\c3cc(OC)c(OC)c(OC)c3)N=C3SC=C(C)N3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000150534549 562843885 /nfs/dbraw/zinc/84/38/85/562843885.db2.gz XLGIXWGFYGOHGL-DXIRODGZSA-N 0 0 730.836 7.335 1 30 KKEFRN Nc1c2c(nc(=S)n1-c1ccccc1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000150538162 562844060 /nfs/dbraw/zinc/84/40/60/562844060.db2.gz TZLHJKINACJSEQ-DEOSSOPVSA-N 0 0 624.575 6.259 1 30 KKEFRN C[N+](C)(CCC[N+](C)(C)CC(=O)[N-]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[N-]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150538856 562844086 /nfs/dbraw/zinc/84/40/86/562844086.db2.gz JNNZEWHSNMIBEU-UHFFFAOYSA-P 0 0 938.527 8.020 1 30 KKEFRN Cc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)c(C#N)c(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccc(Br)cc45)n3)c3cc(Br)ccc32)cc1 ZINC000150548542 562844519 /nfs/dbraw/zinc/84/45/19/562844519.db2.gz UIKKWQSDMATNAU-UHFFFAOYSA-N 0 0 868.551 9.831 1 30 KKEFRN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1ccc(NC(=O)CNC(=S)N=C2C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)cc1 ZINC000150562690 562844935 /nfs/dbraw/zinc/84/49/35/562844935.db2.gz JHAYHSVFRYEWCU-OGKBRSKVSA-N 0 0 852.797 8.097 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC[C@@](C)(O)C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150569358 562845060 /nfs/dbraw/zinc/84/50/60/562845060.db2.gz BUUZXEBXORAROU-UHWMYDBNSA-N 0 0 672.609 6.146 1 30 KKEFRN O=C1/C(=N\c2ccc(Cc3ccc(/N=C4/c5ccccc5N(Cc5ccccc5)C4=O)cc3)cc2)c2ccccc2N1Cc1ccccc1 ZINC000150576796 562845340 /nfs/dbraw/zinc/84/53/40/562845340.db2.gz SAMVRMPRJBCXQV-ACYPRQGXSA-N 0 0 636.755 8.613 1 30 KKEFRN CSc1ccc(/C=C2\c3ccc(F)cc3C(CC(=O)OCC#CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)=C2C)cc1 ZINC000150591469 562846248 /nfs/dbraw/zinc/84/62/48/562846248.db2.gz PKNVUJGKKKIMBD-IMRQLAEWSA-N 0 0 632.691 5.345 1 30 KKEFRN C=CC(=C)[C@H](O)C[C@]1(C)[C@H](C)C[C@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000150596254 562846695 /nfs/dbraw/zinc/84/66/95/562846695.db2.gz ZNNCUXLEPWSDGE-AMHQPKQOSA-N 0 0 648.834 5.431 1 30 KKEFRN Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)CN(C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847558 /nfs/dbraw/zinc/84/75/58/562847558.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 0 0 705.859 5.461 1 30 KKEFRN C#CC[C@@H](CCCNC(=O)OC)C(=O)Oc1ccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1 ZINC000150606482 562847964 /nfs/dbraw/zinc/84/79/64/562847964.db2.gz RASLWRZCILPEGD-HKBQPEDESA-N 0 0 683.827 7.047 1 30 KKEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(Cl)cc3)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150611409 562848433 /nfs/dbraw/zinc/84/84/33/562848433.db2.gz ILXNNUYOHQCYAD-NLUKMBKQSA-N 0 0 668.197 5.572 1 30 KKEFRN O=C(Cc1cc(I)c(Oc2cc(I)c(OC[C@@H]3CO3)c(I)c2)c(I)c1)N1CCCCC1 ZINC000150614759 562848783 /nfs/dbraw/zinc/84/87/83/562848783.db2.gz OHUHGMPJXGTNMS-HNNXBMFYSA-N 0 0 871.029 6.230 1 30 KKEFRN CC[C@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1CC1CCCCC1 ZINC000164608672 562849668 /nfs/dbraw/zinc/84/96/68/562849668.db2.gz MMYOJHXNQRERLH-WIOPSUGQSA-N 0 0 634.591 8.041 1 30 KKEFRN COCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CC[C@H]2c2ccc(F)cc2)CC1 ZINC000165517204 562850264 /nfs/dbraw/zinc/85/02/64/562850264.db2.gz QEYGBTXOAOKISI-DWEWYUIOSA-N 0 0 774.734 7.080 1 30 KKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(NC3CCOCC3)nc21 ZINC000166156456 562850350 /nfs/dbraw/zinc/85/03/50/562850350.db2.gz QUSPABKBVDPIOT-UHFFFAOYSA-N 0 0 522.613 5.116 1 30 KKEFRN O[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 ZINC000167512793 562850925 /nfs/dbraw/zinc/85/09/25/562850925.db2.gz JJHAQEOFFYLRAX-NRFANRHFSA-N 0 0 512.385 5.197 1 30 KKEFRN O[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 ZINC000167937265 562851130 /nfs/dbraw/zinc/85/11/30/562851130.db2.gz MSRICOSVBSYAJO-QFIPXVFZSA-N 0 0 526.412 5.239 1 30 KKEFRN O=C([O-])C[C@@H]1CC[N@H+]([C@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291080 562851860 /nfs/dbraw/zinc/85/18/60/562851860.db2.gz RXRSCJCBYDKOQS-OXPXKOSPSA-N 0 0 767.833 8.136 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccnc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000169292476 562852031 /nfs/dbraw/zinc/85/20/31/562852031.db2.gz MKGWPAABDULLPM-IFMALSPDSA-N 0 0 514.441 6.402 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCC[C@H](O)CCCCCCCCCCC[C@@H](O)C#CC#CCO ZINC000169296029 562852423 /nfs/dbraw/zinc/85/24/23/562852423.db2.gz YNXYDXSGAVYEMH-YVPWEVCPSA-N 0 0 500.764 6.060 1 30 KKEFRN N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H]2CCc2ccccc2)ccc1F ZINC000169301280 562852910 /nfs/dbraw/zinc/85/29/10/562852910.db2.gz MWIIDEOQBAQTQT-WIHCDAFUSA-N 0 0 533.647 6.109 1 30 KKEFRN FC(F)(F)c1cc(-c2ccc(CNc3nc(-c4ccccc4C(F)(F)F)nc4ccccc43)cc2)cc(C(F)(F)F)c1 ZINC000169303482 562853208 /nfs/dbraw/zinc/85/32/08/562853208.db2.gz RAWVHLLSQGJVOE-UHFFFAOYSA-N 0 0 591.477 9.632 1 30 KKEFRN COc1ccc(Oc2ccccc2NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2cccc(Cl)c2)cc1 ZINC000169309594 562854400 /nfs/dbraw/zinc/85/44/00/562854400.db2.gz ALMLWKGGDNTUIY-UHFFFAOYSA-N 0 0 572.496 8.144 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2)cc1 ZINC000169309603 562854414 /nfs/dbraw/zinc/85/44/14/562854414.db2.gz VMXKTJMBMPCZGA-ZNTNEXAZSA-N 0 0 606.126 8.058 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310090 562854626 /nfs/dbraw/zinc/85/46/26/562854626.db2.gz FJFDUSDJEZLOET-NDEPHWFRSA-N 0 0 578.673 5.052 1 30 KKEFRN COc1cc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC ZINC000169310184 562854701 /nfs/dbraw/zinc/85/47/01/562854701.db2.gz ZYCFOAUYRLKUOP-DCIPZJNNSA-N 0 0 518.562 5.530 1 30 KKEFRN O=C(/C=C/c1ccc(-c2ccc(CCN3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1)NO ZINC000169310437 562854818 /nfs/dbraw/zinc/85/48/18/562854818.db2.gz KYCPVCSDFDLBFM-QHHAFSJGSA-N 0 0 521.101 5.868 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000169310640 562854911 /nfs/dbraw/zinc/85/49/11/562854911.db2.gz GMPIBQYTFFEVKY-DEOSSOPVSA-N 0 0 532.044 5.210 1 30 KKEFRN CCCCCCC/C=C/C(=O)N1C(=O)C(=C(C)Nc2ccc(N3CCOCC3)cc2)C(=O)[C@H]1CC(C)C ZINC000169310881 562855011 /nfs/dbraw/zinc/85/50/11/562855011.db2.gz RYKMLBJAIOVHHI-WVGZWXQPSA-N 0 0 509.691 5.478 1 30 KKEFRN Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc1 ZINC000169311155 562855018 /nfs/dbraw/zinc/85/50/18/562855018.db2.gz CIZFRCLPBUDMKH-RJTULKDBSA-N 0 0 548.401 8.243 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311550 562855189 /nfs/dbraw/zinc/85/51/89/562855189.db2.gz FPZCWCYCRZUEPX-VRXKUFIYSA-N 0 0 601.653 5.908 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311544 562855199 /nfs/dbraw/zinc/85/51/99/562855199.db2.gz DXSGFFLMHZSWHH-VRXKUFIYSA-N 0 0 634.563 6.936 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1Cl)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311536 562855208 /nfs/dbraw/zinc/85/52/08/562855208.db2.gz ANQOWMBQGIMWKJ-PBXCLJIMSA-N 0 0 703.453 8.243 1 30 KKEFRN Cn1ccc2cc(/C=C/C(=O)c3ccc(OS(=O)(=O)c4ccc(Br)cc4C(F)(F)F)c4c3OC(C)(C)C=C4)ccc21 ZINC000169311874 562855229 /nfs/dbraw/zinc/85/52/29/562855229.db2.gz SGENGCLRFIQJJS-WEVVVXLNSA-N 0 0 646.481 7.808 1 30 KKEFRN O=C(N[C@H](CS)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1 ZINC000169312881 562855510 /nfs/dbraw/zinc/85/55/10/562855510.db2.gz RXEHLVZAXWTYLH-PCOPNOGXSA-N 0 0 594.753 5.215 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F ZINC000169315454 562855795 /nfs/dbraw/zinc/85/57/95/562855795.db2.gz JGCBAFOVBJKFAV-WIYYLYMNSA-N 0 0 563.397 6.437 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccnc3ccccc23)nc2ccccc2c1=O ZINC000169321518 562856672 /nfs/dbraw/zinc/85/66/72/562856672.db2.gz ZNWQYSUDZIQOPV-RELWKKBWSA-N 0 0 545.686 8.110 1 30 KKEFRN COc1cc(-c2cc(NC(=O)Nc3cc(OCCC[NH+](C)C)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169324009 562857251 /nfs/dbraw/zinc/85/72/51/562857251.db2.gz IEYNATCRRJSZQE-FMFFXOCNSA-N 0 0 550.656 5.861 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(CCC[C@@H](C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000169326005 562857698 /nfs/dbraw/zinc/85/76/98/562857698.db2.gz PBJURODUZPNGJG-NGFOUOHSSA-N 0 0 695.985 8.716 1 30 KKEFRN Cc1cn(-c2c(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 ZINC000169327768 562858169 /nfs/dbraw/zinc/85/81/69/562858169.db2.gz KYHGDWNOCOUJAQ-UHFFFAOYSA-N 0 0 507.601 6.525 1 30 KKEFRN Cc1cn(-c2c(-c3cc(-c4ccc5c(c4)OC(C)(C)O5)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 ZINC000169328954 562858439 /nfs/dbraw/zinc/85/84/39/562858439.db2.gz USSDXIRBSDNRQC-UHFFFAOYSA-N 0 0 503.566 5.365 1 30 KKEFRN CCCCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCCCC ZINC000169329694 562858563 /nfs/dbraw/zinc/85/85/63/562858563.db2.gz JPSFSHJABBDICS-HLJLCZKJSA-N 0 0 533.710 5.757 1 30 KKEFRN CCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O ZINC000169334397 562859479 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562915522 /nfs/dbraw/zinc/91/55/22/562915522.db2.gz YITASHZRJQWWGI-IFQMDVHZSA-N 0 0 653.688 5.763 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC ZINC000653851027 562915558 /nfs/dbraw/zinc/91/55/58/562915558.db2.gz ZWEGEJLANOYAEM-JOBJLJCHSA-N 0 0 651.716 6.534 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1 ZINC000653852854 562915602 /nfs/dbraw/zinc/91/56/02/562915602.db2.gz XKVDJSVIHYSRLZ-VWYQNQRVSA-N 0 0 612.722 8.399 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc[nH]4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccc[nH]1 ZINC000653854052 562915706 /nfs/dbraw/zinc/91/57/06/562915706.db2.gz XQQTWUQUWOYEOU-GCQDFEOYSA-N 0 0 590.676 7.055 1 30 KKEFRN O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000653859564 562915923 /nfs/dbraw/zinc/91/59/23/562915923.db2.gz GDNSSRQMBNDMMX-DHIUTWEWSA-N 0 0 612.464 7.313 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1 ZINC000653861823 562916028 /nfs/dbraw/zinc/91/60/28/562916028.db2.gz RALXQSUJFFLQBR-AQLQTECXSA-N 0 0 647.536 5.625 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1 ZINC000653864101 562916169 /nfs/dbraw/zinc/91/61/69/562916169.db2.gz BPPBVRCZMIACBJ-VKVKMMGJSA-N 0 0 681.981 6.279 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2ccc(OC(F)(F)F)cc2)c2ccccc21)C(F)(F)F ZINC000653873000 562916462 /nfs/dbraw/zinc/91/64/62/562916462.db2.gz POSQWEOBKGFRRC-PKTZIBPZSA-N 0 0 565.432 6.756 1 30 KKEFRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\COC(=O)c3coc(-c4ccc(Br)cc4)c3)CC[C@@H]12 ZINC000653882374 562916847 /nfs/dbraw/zinc/91/68/47/562916847.db2.gz ORAHLGXRHCHPEQ-LLWNRSMGSA-N 0 0 513.384 5.622 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653887113 562917028 /nfs/dbraw/zinc/91/70/28/562917028.db2.gz NPHMADQPJMCXLR-DHIUTWEWSA-N 0 0 617.430 7.895 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccc(C(=O)/C=C/c7ccc(Cl)c(Cl)c7)cc6)nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653899404 562917508 /nfs/dbraw/zinc/91/75/08/562917508.db2.gz USCUOJWHNKXGEB-QZVMAMLUSA-N 0 0 702.679 8.504 1 30 KKEFRN C=C(C)[C@@H]1C[C@]23C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2O[C@H]1C=C(C)C)C3=O ZINC000049777509 565113394 /nfs/dbraw/zinc/11/33/94/565113394.db2.gz AFHKVDYTQYGRHC-JVFVNDAQSA-N 0 0 600.796 8.365 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC(C)=O)C[C@H]21)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O ZINC000084154541 565122415 /nfs/dbraw/zinc/12/24/15/565122415.db2.gz AFXBWHVQHRYSGA-RLAXPAQVSA-N 0 0 684.823 6.374 1 30 biogenic,in-vitro KKEFRN CCCCCCCc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]24COC(=O)C[C@@H]2OC(C)(C)[C@H]4C(=O)[C@@H](O)[C@]13C1CCCCC1 ZINC000085530450 565135807 /nfs/dbraw/zinc/13/58/07/565135807.db2.gz JOBWSAFDWNBFLB-OWDCGXEPSA-N 0 0 652.825 6.182 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(ccc(O)c3CC#CO[C@@H](CCCCCCCc3cccc(O)c3)CC(=O)CC2)c1 ZINC000085596089 565154680 /nfs/dbraw/zinc/15/46/80/565154680.db2.gz BXHNMMKMVIAMTA-UMSFTDKQSA-N 0 0 606.759 8.216 1 30 biogenic,in-vitro KKEFRN CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(OCC[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)c4)C[C@@H](O)[C@H]3[C@@H](O)[C@@H](CCC1)CC2 ZINC000085631887 565165949 /nfs/dbraw/zinc/16/59/49/565165949.db2.gz XLDAGALYYVDBCP-HJBFEEMYSA-N 0 0 608.803 6.270 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H]1CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6cc(OC)c(C)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095098959 565172089 /nfs/dbraw/zinc/17/20/89/565172089.db2.gz WBOGLZYGOUAPRY-GUSOWZSSSA-N 0 0 632.926 9.340 1 30 biogenic,in-vitro KKEFRN CCC1C=C2C(=N1)N1CC[NH2+][C@@H](C#C[C@@H](c3c(=O)c(OC)c([O-])c4c(O)cc(-c5ccc(O)cc5)oc3-4)Cc3cccc2c3)C1 ZINC000103533123 565194590 /nfs/dbraw/zinc/19/45/90/565194590.db2.gz CYXLRILJBYUOKP-NOZRDPDXSA-N 0 0 602.667 5.050 1 30 biogenic,in-vitro KKEFRN CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790519 571744305 /nfs/dbraw/zinc/74/43/05/571744305.db2.gz HIVCWXCOIPSVAX-HWBQJDAOSA-O 0 0 504.776 7.785 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC ZINC000040164897 571758539 /nfs/dbraw/zinc/75/85/39/571758539.db2.gz GRZURIVHWBXJGF-QYPGTZQNSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(=O)CC1(C)C ZINC000085661468 571786980 /nfs/dbraw/zinc/78/69/80/571786980.db2.gz GFRPPAKBDXYCAE-JDISBGKNSA-N 0 0 580.853 10.417 1 30 endogenous,in-man KKEFRN C=C[C@H](C#CC#CC[C@H]1O[C@@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000086035340 571793830 /nfs/dbraw/zinc/79/38/30/571793830.db2.gz MGQITZGZKLABCX-VOHPKGDKSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OCC(O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625585 571800047 /nfs/dbraw/zinc/80/00/47/571800047.db2.gz HLHDHRLWUZRJSS-YAFCTCPESA-N 0 0 508.784 8.388 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OCC(O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625586 571800057 /nfs/dbraw/zinc/80/00/57/571800057.db2.gz HLHDHRLWUZRJSS-XPWSMXQVSA-N 0 0 508.784 8.388 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625627 571800273 /nfs/dbraw/zinc/80/02/73/571800273.db2.gz PDGGOMMJKLWQJC-QPFAWGJBSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625612 571800288 /nfs/dbraw/zinc/80/02/88/571800288.db2.gz OCHGOTSBZBAXRP-YVUGZDSDSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC ZINC000100784410 571841926 /nfs/dbraw/zinc/84/19/26/571841926.db2.gz BTMQZPSXHCHNPR-AVHSSVGVSA-N 0 0 510.800 8.612 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCC/C=C\CCCCCCCC ZINC000100784806 571842256 /nfs/dbraw/zinc/84/22/56/571842256.db2.gz WFSPRUOXILQGMQ-PPUZBGCNSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN COc1ccc2cc1C=CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C)O2 ZINC000150351615 574049025 /nfs/dbraw/zinc/04/90/25/574049025.db2.gz FJSKSYVNULWVAZ-VHMITLBPSA-N 0 0 729.878 6.293 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000085836020 574411376 /nfs/dbraw/zinc/41/13/76/574411376.db2.gz ZEXQVPRPMQVOFT-QJDRYNELSA-N 0 0 600.884 8.160 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(\C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000085881673 574411457 /nfs/dbraw/zinc/41/14/57/574411457.db2.gz PLVBBQBJTBWTDY-XCDRXJPISA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN C=C1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085882874 574411500 /nfs/dbraw/zinc/41/15/00/574411500.db2.gz DARXCJZXRPHHRN-TURNOCAQSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)[C@H](O)[C@@H](O)CC1(C)C ZINC000086007086 574411604 /nfs/dbraw/zinc/41/16/04/574411604.db2.gz DNKQGUYVWUAYIE-SYMRNDEASA-N 0 0 598.868 8.697 1 30 endogenous,in-man KKEFRN C=C[C@H](C#CC#CC[C@H]1O[C@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000086035345 574411638 /nfs/dbraw/zinc/41/16/38/574411638.db2.gz MGQITZGZKLABCX-VOGNFTRNSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C ZINC000095619493 574411721 /nfs/dbraw/zinc/41/17/21/574411721.db2.gz QAILMWKAKHIIHL-UWFHIVCTSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O ZINC000100781340 574412292 /nfs/dbraw/zinc/41/22/92/574412292.db2.gz ZEXQVPRPMQVOFT-YULLBOAJSA-N 0 0 600.884 8.160 1 30 endogenous,in-man KKEFRN C=C1C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100781889 574412403 /nfs/dbraw/zinc/41/24/03/574412403.db2.gz DARXCJZXRPHHRN-XLADMQLYSA-N 0 0 584.885 9.518 1 30 endogenous,in-man KKEFRN C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257416394 574412933 /nfs/dbraw/zinc/41/29/33/574412933.db2.gz FKZKAGYCKXYXKP-BXPFDMCBSA-N 0 0 574.843 5.769 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OC1CC[N+](C)(Cc2ccccc2)CC1 ZINC000043010064 717128471 /nfs/dbraw/zinc/12/84/71/717128471.db2.gz UNAPOOACNMVLHC-UHFFFAOYSA-O 0 0 510.720 8.411 1 30 KKEFRN CCCCCCCCCCCCCC[C@@H](CSC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC)OC ZINC000043226650 717128556 /nfs/dbraw/zinc/12/85/56/717128556.db2.gz YHFXIWUSWCMHPO-RRPNLBNLSA-O 0 0 556.811 7.071 1 30 KKEFRN CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)CC(=O)C(F)(F)CCCCCC ZINC000089469740 717137739 /nfs/dbraw/zinc/13/77/39/717137739.db2.gz RDVQEKAXYPFFSQ-JOCHJYFZSA-O 0 0 544.637 5.911 1 30 KKEFRN CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188534 717145480 /nfs/dbraw/zinc/14/54/80/717145480.db2.gz ZSEVSMVTTKNKHN-MUUNZHRXSA-O 0 0 580.764 6.953 1 30 KKEFRN CCCCCCC/C=C/CCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102189198 717145548 /nfs/dbraw/zinc/14/55/48/717145548.db2.gz QICNMHIIJYTPAM-GHUVJGFRSA-O 0 0 550.738 6.812 1 30 KKEFRN CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188282 717145553 /nfs/dbraw/zinc/14/55/53/717145553.db2.gz ZEECREVTOCXSIM-HSZRJFAPSA-O 0 0 510.629 5.002 1 30 KKEFRN CCCCCCCCCC/C=C\CCCCCCO[C@H](COC(C)=O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102190331 717145570 /nfs/dbraw/zinc/14/55/70/717145570.db2.gz JQPICSFTFYNSJE-QOWJTJMZSA-O 0 0 550.738 6.812 1 30 KKEFRN C=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188455 717145574 /nfs/dbraw/zinc/14/55/74/717145574.db2.gz RWCWDKDUSFBMHO-HHHXNRCGSA-O 0 0 578.748 6.729 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC(=O)N1CCC(CO[P@@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000137220729 717151344 /nfs/dbraw/zinc/15/13/44/717151344.db2.gz KNVHLUCROWURAO-UHFFFAOYSA-O 0 0 577.808 7.936 1 30 investigational KKEFRN CO[C@@H]1O[C@@](OC)([C@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000255228699 291544279 /nfs/dbraw/zinc/54/42/79/291544279.db2.gz LUGXHMKUSQNWEN-RYZUBBMNSA-N 0 0 516.763 6.482 1 30 KKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1CCC[C@@H]1Cc1ccc(O)cc1 ZINC000085547118 291893212 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COc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C\C=C\c4ccccc4)n3)cc2)ccc1Cl ZINC000005579460 561696787 /nfs/dbraw/zinc/69/67/87/561696787.db2.gz DCJAXHQQRKVNAT-VPCCHDSYSA-N 0 0 510.040 6.689 1 30 KKEFRN CC(C)=NNC(=NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1)Nc1ccc(Cl)cc1 ZINC000005579362 561696790 /nfs/dbraw/zinc/69/67/90/561696790.db2.gz HMHLISKKNZKSRJ-UHFFFAOYSA-N 0 0 516.410 5.800 1 30 KKEFRN C=CCN(C(=O)OC(C)(C)C)C1=C[C@@H]2C(C)=CN(S(=O)(=O)c3ccccc3)[C@@H]2C(OCc2ccccc2)=C1 ZINC000006004760 561701326 /nfs/dbraw/zinc/70/13/26/561701326.db2.gz NUGGQTOZGJKVJS-IAPPQJPRSA-N 0 0 534.678 6.001 1 30 KKEFRN O=C1N[C@H](COc2ccc(C=Nc3ccc(CCc4ccc(N=Cc5ccc(OC[C@H]6COC(=O)N6)cc5)cc4)cc3)cc2)CO1 ZINC000006009893 561701745 /nfs/dbraw/zinc/70/17/45/561701745.db2.gz YGKBPFRHAYVWQJ-FWSOGSCJSA-N 0 0 618.690 5.947 1 30 KKEFRN COC(=O)[C@H]1C(=O)C=CN([C@H](C)c2ccccc2)[C@@H]1Cc1ccc(OC)c(OCc2ccccc2)c1I ZINC000006040550 561702089 /nfs/dbraw/zinc/70/20/89/561702089.db2.gz XRDMPFIUWNWHJN-ZJSFPPFMSA-N 0 0 611.476 5.739 1 30 KKEFRN 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BDGQCSMKPSGIHW-NDZKOWNRSA-N 0 0 662.868 7.509 1 30 KKEFRN N#Cc1ccc(C(=O)[C@@H](Nc2ccc(Cl)cc2)N[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 ZINC000025980414 561763817 /nfs/dbraw/zinc/76/38/17/561763817.db2.gz DJTIBRWKPJKQCE-AHWVRZQESA-N 0 0 524.839 6.367 1 30 KKEFRN Cc1cncc(C)c1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC2CCC2)c1 ZINC000026249145 561773775 /nfs/dbraw/zinc/77/37/75/561773775.db2.gz SHTXAVNQIHCYSE-XMMPIXPASA-N 0 0 571.533 7.622 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 ZINC000026268687 561776629 /nfs/dbraw/zinc/77/66/29/561776629.db2.gz ZDRROEWAOPXRJQ-UHFFFAOYSA-N 0 0 657.586 7.518 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCCCCCCOc3ccc(C(=O)/C=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC ZINC000026268819 561776686 /nfs/dbraw/zinc/77/66/86/561776686.db2.gz AYAASJIIOPPPBB-VGENTYGXSA-N 0 0 650.768 8.531 1 30 KKEFRN CN(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1 ZINC000026273229 561777552 /nfs/dbraw/zinc/77/75/52/561777552.db2.gz NOVSYOAFPGEWMY-QHCPKHFHSA-N 0 0 546.483 6.711 1 30 KKEFRN Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)NO)c1 ZINC000026276229 561778354 /nfs/dbraw/zinc/77/83/54/561778354.db2.gz ZQENIBLYGGLKSO-UHFFFAOYSA-N 0 0 502.592 5.610 1 30 KKEFRN CCOC(=O)C1=C([C@H](C)S(=O)(=O)c2ccccc2)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F ZINC000026378196 561782697 /nfs/dbraw/zinc/78/26/97/561782697.db2.gz ZSMPWRAXDVKYLJ-RYIHGLFMSA-N 0 0 533.568 5.919 1 30 KKEFRN O=C(C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO ZINC000026403726 561789259 /nfs/dbraw/zinc/78/92/59/561789259.db2.gz YGJCNDHMYMIUBJ-VPUSJEBWSA-N 0 0 575.672 5.354 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)C1=C3 ZINC000026469147 561790086 /nfs/dbraw/zinc/79/00/86/561790086.db2.gz IXZKTPFMPNKMRC-ZXIZWLSOSA-N 0 0 673.938 9.146 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(C=CC=C(C)C(=O)NC)C(=O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1C3=O ZINC000026472670 561790668 /nfs/dbraw/zinc/79/06/68/561790668.db2.gz DAHFOPMSZLUZFY-PKIXMHKLSA-N 0 0 687.921 8.770 1 30 KKEFRN COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)NCC[NH+](C)C)c2ccc(NC(=O)OC3CCCC3)cc12 ZINC000026495769 561794328 /nfs/dbraw/zinc/79/43/28/561794328.db2.gz OWMPZRRSGCUFHM-UHFFFAOYSA-N 0 0 675.808 5.853 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F ZINC000026576806 561800727 /nfs/dbraw/zinc/80/07/27/561800727.db2.gz FIRKCWVDFVAVJO-QNLPRMKJSA-N 0 0 562.982 7.144 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577606 561801954 /nfs/dbraw/zinc/80/19/54/561801954.db2.gz JCXSZXPWWHBNJL-MMZFVREHSA-N 0 0 567.554 5.906 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577581 561801963 /nfs/dbraw/zinc/80/19/63/561801963.db2.gz IZGYHBDHYFMBAQ-MMZFVREHSA-N 0 0 613.554 8.127 1 30 KKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OCc3ccc(-c4ccccc4Cl)o3)c21 ZINC000026578054 561802674 /nfs/dbraw/zinc/80/26/74/561802674.db2.gz HLOQWZVKSFGRIF-UHFFFAOYSA-N 0 0 506.941 7.709 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000026578435 561803186 /nfs/dbraw/zinc/80/31/86/561803186.db2.gz MRGJPQCXQRRGHN-ZEUJPDCTSA-N 0 0 528.537 6.578 1 30 KKEFRN CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)Nc5c(C(C)(C)C)cccc5C(F)(F)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026578450 561803435 /nfs/dbraw/zinc/80/34/35/561803435.db2.gz ZRKMLXOVZYKUKU-JBPNLDILSA-N 0 0 530.675 7.247 1 30 KKEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[C@H](c1ccccc1)C2 ZINC000026648963 561808068 /nfs/dbraw/zinc/80/80/68/561808068.db2.gz RFBHGTAROUPZGA-KRWDZBQOSA-N 0 0 576.527 5.472 1 30 KKEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000026664029 561810917 /nfs/dbraw/zinc/81/09/17/561810917.db2.gz RDKGWOCOLMOGRF-MIEFXTBASA-N 0 0 606.712 5.014 1 30 KKEFRN CCC[C@H](C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026716024 561814051 /nfs/dbraw/zinc/81/40/51/561814051.db2.gz ILSJMXQCMMFBCS-DEOSSOPVSA-N 0 0 546.668 5.468 1 30 KKEFRN O=C(CN(C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCc2ccccc21)[C@@H]1CCCc2ccccc21)NO ZINC000026722274 561815446 /nfs/dbraw/zinc/81/54/46/561815446.db2.gz CQWGNGOLUOZZBZ-KKLWWLSJSA-N 0 0 618.734 6.802 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2[C@H](O)[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026826492 561821985 /nfs/dbraw/zinc/82/19/85/561821985.db2.gz PGURRWRAZQDMEZ-FPSHQAJBSA-N 0 0 530.746 5.382 1 30 KKEFRN 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DOBYIOVYOACSOF-BUFAOFLSSA-N 0 0 509.775 6.607 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCCC(C)(C)O)CC[C@H]23)C[C@@H](O)[C@H](C)[C@@H]1O ZINC000026979285 561831156 /nfs/dbraw/zinc/83/11/56/561831156.db2.gz PJNFUXJLVBSWSW-AMXSHMNISA-N 0 0 516.807 6.872 1 30 KKEFRN CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000026983485 561831663 /nfs/dbraw/zinc/83/16/63/561831663.db2.gz CUHQXRIETJJGQE-UTBRBDPDSA-N 0 0 513.763 5.437 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000026983470 561831674 /nfs/dbraw/zinc/83/16/74/561831674.db2.gz CUHQXRIETJJGQE-OKBJUZTJSA-N 0 0 513.763 5.437 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109853 561841248 /nfs/dbraw/zinc/84/12/48/561841248.db2.gz YGEMLJZSHJRCLM-JYFHCDHNSA-N 0 0 557.713 5.181 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@H](C)S(=O)(=O)C(C)C)c2ccccc2)CC1 ZINC000027187267 561842861 /nfs/dbraw/zinc/84/28/61/561842861.db2.gz WNEBUYXXZNYOIF-LBNVMWSVSA-N 0 0 585.767 5.960 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc32)c(Br)cc1Cl ZINC000027315141 561851373 /nfs/dbraw/zinc/85/13/73/561851373.db2.gz RDTFOUQPUVOZQZ-UHFFFAOYSA-N 0 0 561.864 5.384 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1 ZINC000027319363 561852364 /nfs/dbraw/zinc/85/23/64/561852364.db2.gz PTNBPPZVBINDKZ-VWLOTQADSA-N 0 0 598.379 5.496 1 30 KKEFRN CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O ZINC000027322093 561852852 /nfs/dbraw/zinc/85/28/52/561852852.db2.gz MTTLSNIMGVENFJ-UHFFFAOYSA-N 0 0 560.654 5.505 1 30 KKEFRN Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)cccn2c1Br ZINC000027325966 561853597 /nfs/dbraw/zinc/85/35/97/561853597.db2.gz PPTGAAIAJSLPKY-UHFFFAOYSA-N 0 0 616.303 5.947 1 30 KKEFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)Nc1ccccc1NC(=O)CCCC[C@H](S)CCS)O2 ZINC000027424959 561858269 /nfs/dbraw/zinc/85/82/69/561858269.db2.gz IUHNNPGWGWCELB-WTYVLRPYSA-N 0 0 530.756 6.157 1 30 KKEFRN CC1=C(CCCCCNC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000027425732 561858416 /nfs/dbraw/zinc/85/84/16/561858416.db2.gz QNTPEKXSHJGNCQ-UHFFFAOYSA-N 0 0 708.259 8.239 1 30 KKEFRN CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 ZINC000027621852 561872628 /nfs/dbraw/zinc/87/26/28/561872628.db2.gz OHTWGKYFTDDFDI-HVFJOTFISA-N 0 0 636.654 5.481 1 30 KKEFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1C=CC(=O)[C@@H]([C@@H]2CCCC=C2C)O1 ZINC000027765546 561884606 /nfs/dbraw/zinc/88/46/06/561884606.db2.gz ZNMROVVEEBBJPZ-FIJKYRIDSA-N 0 0 508.743 8.314 1 30 KKEFRN [O-]c1cc(F)c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000027866131 561887759 /nfs/dbraw/zinc/88/77/59/561887759.db2.gz GDPKJCFUGCOVMX-UHFFFAOYSA-N 0 0 626.613 6.536 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=N[C@@H]2O ZINC000028228990 561908699 /nfs/dbraw/zinc/90/86/99/561908699.db2.gz GTTQCZXVNFENHV-GDLZYMKVSA-N 0 0 562.054 5.652 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CC[C@]34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2 ZINC000028228997 561908709 /nfs/dbraw/zinc/90/87/09/561908709.db2.gz GNTFXSAAQPPTCU-GDLZYMKVSA-N 0 0 524.049 5.610 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)cc1F ZINC000028129541 561905581 /nfs/dbraw/zinc/90/55/81/561905581.db2.gz PUPIRIVKMRMBDY-UHFFFAOYSA-N 0 0 501.747 8.105 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCc3ccc4c(OC(C)=O)ccc(OC(C)=O)c4c3)[C@@H](C=O)CC[C@@H]21 ZINC000028256025 561911540 /nfs/dbraw/zinc/91/15/40/561911540.db2.gz YOXUJBLUDZPVHM-TWIFPDHGSA-N 0 0 522.638 5.834 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCc3ccc4c(OC(C)=O)ccc(OC(C)=O)c4c3)[C@]3(CO3)CC[C@H]12 ZINC000028257006 561911645 /nfs/dbraw/zinc/91/16/45/561911645.db2.gz GZIPUTSUCRIHBV-VFCPCCRCSA-N 0 0 522.638 5.788 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c4c3CCCCC4)cc1C(c1ccccc1Cl)=NC2 ZINC000028230409 561908998 /nfs/dbraw/zinc/90/89/98/561908998.db2.gz ACOAOQXYMXNUDR-UHFFFAOYSA-N 0 0 536.104 6.917 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(Cl)c(Cl)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353378 561915968 /nfs/dbraw/zinc/91/59/68/561915968.db2.gz UHRAFDSLBQHPNH-VWLOTQADSA-N 0 0 516.350 7.591 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000028381778 561920296 /nfs/dbraw/zinc/92/02/96/561920296.db2.gz LTZAIRFLKGABFV-LROCQYRRSA-N 0 0 528.774 6.721 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028376276 561919198 /nfs/dbraw/zinc/91/91/98/561919198.db2.gz VWNGPDZHHGXWPW-RUZDIDTESA-N 0 0 504.377 5.142 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028376269 561919233 /nfs/dbraw/zinc/91/92/33/561919233.db2.gz VWNGPDZHHGXWPW-VWLOTQADSA-N 0 0 504.377 5.142 1 30 KKEFRN O=C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028378429 561919660 /nfs/dbraw/zinc/91/96/60/561919660.db2.gz GAYSGWRCVORJNS-MUFRIFMGSA-N 0 0 527.969 5.281 1 30 KKEFRN CC(C)C(=O)N1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028457078 561924199 /nfs/dbraw/zinc/92/41/99/561924199.db2.gz XXTVDGZANMNIOX-UHFFFAOYSA-N 0 0 552.572 7.069 1 30 KKEFRN CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc32)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000028530105 561934591 /nfs/dbraw/zinc/93/45/91/561934591.db2.gz DTJGUSJXWUZZHK-RHANQZHGSA-N 0 0 537.685 6.172 1 30 KKEFRN COc1cc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)nc2ccccc21 ZINC000028564780 561935744 /nfs/dbraw/zinc/93/57/44/561935744.db2.gz ADZRJKLOXYZNBT-UHFFFAOYSA-N 0 0 581.474 5.402 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](COC(=O)CCCc1ccccc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570133 561938687 /nfs/dbraw/zinc/93/86/87/561938687.db2.gz XXXRKEMGIJLMFG-VBBSPCATSA-N 0 0 611.739 5.058 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc3ccccc31)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028571745 561939552 /nfs/dbraw/zinc/93/95/52/561939552.db2.gz RRYGLMWWSNBAEJ-KGSCVCOFSA-N 0 0 618.734 5.076 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572171 561939774 /nfs/dbraw/zinc/93/97/74/561939774.db2.gz IVUJLUOFPHOBPG-QTUKBWFQSA-N 0 0 575.834 6.528 1 30 KKEFRN CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1OC[C@@H]1CO1 ZINC000028637325 561941545 /nfs/dbraw/zinc/94/15/45/561941545.db2.gz KAKQAIHGPPOXFV-NRFANRHFSA-N 0 0 572.921 9.980 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028643467 561944105 /nfs/dbraw/zinc/94/41/05/561944105.db2.gz KWXSZHKYQJTUTH-KMJUZYDXSA-N 0 0 572.812 5.506 1 30 KKEFRN CC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650063 561945863 /nfs/dbraw/zinc/94/58/63/561945863.db2.gz WGFXGIRXOAIFFN-ZLZBJJAKSA-N 0 0 523.052 5.954 1 30 KKEFRN C=C(C)[C@@H]1CC[C@H](C)[C@@]23CC=C(C)[C@]2(C1)Oc1cc2c(c(C)c1O3)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000028654558 561946537 /nfs/dbraw/zinc/94/65/37/561946537.db2.gz LOWWDIRSVDSRPS-JFGQKBAKSA-N 0 0 636.917 10.208 1 30 KKEFRN C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704999 561948938 /nfs/dbraw/zinc/94/89/38/561948938.db2.gz LRNWPKUMWXTQRX-KCWXNJEJSA-N 0 0 501.051 6.572 1 30 KKEFRN C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000028704979 561948944 /nfs/dbraw/zinc/94/89/44/561948944.db2.gz VVSXNDPXUSHSID-UPCLLVRISA-N 0 0 507.870 6.554 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1 ZINC000028757482 561956857 /nfs/dbraw/zinc/95/68/57/561956857.db2.gz BBYABNFXUAVLAL-JRIKMFSSSA-N 0 0 529.552 7.097 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1 ZINC000028757486 561956875 /nfs/dbraw/zinc/95/68/75/561956875.db2.gz BBYABNFXUAVLAL-YICPYHQXSA-N 0 0 529.552 7.097 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000028758016 561957109 /nfs/dbraw/zinc/95/71/09/561957109.db2.gz WBCLDSQCYODIIE-LAETXSOKSA-N 0 0 562.982 7.144 1 30 KKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000028760268 561957817 /nfs/dbraw/zinc/95/78/17/561957817.db2.gz IQDPQNZYVDAQDB-KYMQUBMSSA-N 0 0 551.558 7.114 1 30 KKEFRN CCN(C(=O)Cc1ccc(C(=O)c2ccc(C#N)cc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc32)c1Cl ZINC000028763822 561958762 /nfs/dbraw/zinc/95/87/62/561958762.db2.gz IBLJYNBYCKQNJF-UHFFFAOYSA-N 0 0 611.529 7.466 1 30 KKEFRN CCCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc43)c2Cl)ccc1C(=O)c1ccc(C#N)cc1 ZINC000028764944 561959288 /nfs/dbraw/zinc/95/92/88/561959288.db2.gz ZSULCOMKBXXGRY-UHFFFAOYSA-N 0 0 625.556 7.949 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(F)cc3C)[C@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)C2)CC1 ZINC000028824707 561969989 /nfs/dbraw/zinc/96/99/89/561969989.db2.gz BJBXILVBLCBQQY-IZZNHLLZSA-N 0 0 654.627 6.849 1 30 KKEFRN CCC(CC)NC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2C=C([O-])NC(=[NH2+])NCCCO)cc1 ZINC000028826092 561971173 /nfs/dbraw/zinc/97/11/73/561971173.db2.gz DORPJRIPXVEUMX-UHFFFAOYSA-N 0 0 541.117 5.010 1 30 KKEFRN CCOc1cccc(/C=C/C(C)=O)c1OC(=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 ZINC000028863110 561972096 /nfs/dbraw/zinc/97/20/96/561972096.db2.gz DGKYMHZBDNHHSE-KPEKDSOXSA-N 0 0 658.920 8.935 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OCc3ccccc3)ccc(OCc3ccccc3)c2c1 ZINC000028869923 561973848 /nfs/dbraw/zinc/97/38/48/561973848.db2.gz SWMRKRGSZHYJTN-FYGWBGOPSA-N 0 0 602.815 9.882 1 30 KKEFRN C=C1[C@H](O)C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028869937 561973969 /nfs/dbraw/zinc/97/39/69/561973969.db2.gz AYFKUTBLBJRJFZ-LDUIAGGNSA-N 0 0 522.638 5.546 1 30 KKEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900105 561979621 /nfs/dbraw/zinc/97/96/21/561979621.db2.gz YDRFBVZTBWXISA-RKOMINLVSA-N 0 0 592.729 6.146 1 30 KKEFRN CC(C)(C)OC(=O)n1c2ccc(C#N)cc2cc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccccc1)C2 ZINC000028949450 561980539 /nfs/dbraw/zinc/98/05/39/561980539.db2.gz YPHIKMLTSIUXLS-DEOSSOPVSA-N 0 0 513.619 5.409 1 30 KKEFRN C[C@@]1(N)Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O ZINC000028950048 561981199 /nfs/dbraw/zinc/98/11/99/561981199.db2.gz IJTWWZYQXGLRRX-QIKUIUABSA-N 0 0 565.620 5.924 1 30 KKEFRN CCCCN1c2ccccc2[C@@H](N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951581 561981628 /nfs/dbraw/zinc/98/16/28/561981628.db2.gz PYJYSZJNKRTPIY-UUWRZZSWSA-N 0 0 594.785 5.409 1 30 KKEFRN CC(C)N1c2ccc(Cl)cc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O ZINC000028958132 561983519 /nfs/dbraw/zinc/98/35/19/561983519.db2.gz TYZBLZNODVXKFL-DNQXCXABSA-N 0 0 674.013 6.610 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000028961500 561984359 /nfs/dbraw/zinc/98/43/59/561984359.db2.gz GTJAXMPCMWVBOY-VFRFXQOFSA-N 0 0 574.537 6.194 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1cc2ccccc2nc1-c1ccc(C#N)cc1 ZINC000029038860 561989272 /nfs/dbraw/zinc/98/92/72/561989272.db2.gz YCQFUVFYIBWYNM-HXUWFJFHSA-N 0 0 597.634 6.498 1 30 KKEFRN CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1 ZINC000029045295 561992419 /nfs/dbraw/zinc/99/24/19/561992419.db2.gz AOIKBWIBFXPPRC-UHFFFAOYSA-N 0 0 517.390 5.029 1 30 KKEFRN CO/N=C(\C(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)c1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000029126138 561998444 /nfs/dbraw/zinc/99/84/44/561998444.db2.gz TVTBCDYUOFGZMO-WWIWEHRJSA-N 0 0 569.706 5.332 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)C[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029227481 562008665 /nfs/dbraw/zinc/00/86/65/562008665.db2.gz SVMOCCGIPIDIDM-GLAHBTAKSA-N 0 0 540.585 5.760 1 30 in-vitro KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000029232659 562009369 /nfs/dbraw/zinc/00/93/69/562009369.db2.gz BCDJYKASWXNDNH-CEYGFPBPSA-N 0 0 589.784 7.945 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029243554 562010369 /nfs/dbraw/zinc/01/03/69/562010369.db2.gz FSSQBHZRZQBXOF-WBUSWWJMSA-N 0 0 680.930 7.631 1 30 KKEFRN C#CCN1N=C2/C(=C/c3cccc(C(F)(F)F)c3)CS(=O)(=O)C[C@@H]2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000029243658 562010437 /nfs/dbraw/zinc/01/04/37/562010437.db2.gz ACLRXYMSLUTYDJ-NABZEKDSSA-N 0 0 512.475 5.198 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029243721 562010488 /nfs/dbraw/zinc/01/04/88/562010488.db2.gz ZRNKYBMHTVUWIE-WBUSWWJMSA-N 0 0 680.930 7.679 1 30 KKEFRN O=C(NO)c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000029254370 562011464 /nfs/dbraw/zinc/01/14/64/562011464.db2.gz DCZIFTAWIUHEEC-UHFFFAOYSA-N 0 0 578.572 5.830 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029253832 562011549 /nfs/dbraw/zinc/01/15/49/562011549.db2.gz YUNKJWXZMRWJLD-OKFCMYNZSA-N 0 0 637.861 7.741 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029308978 562011919 /nfs/dbraw/zinc/01/19/19/562011919.db2.gz KYGLFSZBONATOO-FJAKIFMKSA-N 0 0 692.941 7.821 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(/C=C/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 ZINC000029313978 562012165 /nfs/dbraw/zinc/01/21/65/562012165.db2.gz IGMTZHUGGKANCI-HEUKQMBNSA-N 0 0 708.984 8.457 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029315406 562012376 /nfs/dbraw/zinc/01/23/76/562012376.db2.gz NPUBJTQGZQWMRB-UWIFHZIWSA-N 0 0 680.930 7.679 1 30 KKEFRN CSC(CCCCCCCCCC(=O)C=C(C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)(SC)SC ZINC000029342415 562015461 /nfs/dbraw/zinc/01/54/61/562015461.db2.gz IIDAUMFWDDMNJW-BCASOEALSA-N 0 0 606.957 6.057 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)c2cccc(Oc3ccccc3)c2)cc1OC1CCCC1 ZINC000029391579 562017409 /nfs/dbraw/zinc/01/74/09/562017409.db2.gz LZZFXVQBLDVWTK-SANMLTNESA-N 0 0 511.596 5.219 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000029397629 562018994 /nfs/dbraw/zinc/01/89/94/562018994.db2.gz ZVRMBWCSZQYZJM-HFAYCXOXSA-N 0 0 501.501 6.016 1 30 KKEFRN COC1(CC(C)(C)C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464803 562023957 /nfs/dbraw/zinc/02/39/57/562023957.db2.gz LTNBYBULDRYDLJ-NDEPHWFRSA-N 0 0 711.951 7.234 1 30 KKEFRN COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464833 562023958 /nfs/dbraw/zinc/02/39/58/562023958.db2.gz ULAIPSLGMQQQIW-JGCGQSQUSA-N 0 0 745.968 7.349 1 30 KKEFRN CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC(=O)[C@H]1Cc1ccccc1 ZINC000029484232 562027979 /nfs/dbraw/zinc/02/79/79/562027979.db2.gz BYAJXJYFHAJINJ-SSEXGKCCSA-N 0 0 513.601 5.744 1 30 KKEFRN CCCS(=O)(=O)c1cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCC[S@](=O)c1ccc(C#N)cc1 ZINC000029487525 562028742 /nfs/dbraw/zinc/02/87/42/562028742.db2.gz DZXNLBCSKWMDEI-QTMRHJJOSA-N 0 0 643.780 5.556 1 30 KKEFRN COc1c(I)cc(I)cc1C(=O)Nc1cc(C)c([C@H](C#N)c2ccc(Cl)cc2)cc1Cl ZINC000029564173 562034065 /nfs/dbraw/zinc/03/40/65/562034065.db2.gz CPNSPZQMLFBXQY-GOSISDBHSA-N 0 0 677.107 7.427 1 30 KKEFRN C[C@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(NC(=O)C(F)(F)F)c(C(F)(F)F)cc2[nH]1 ZINC000034801543 562041129 /nfs/dbraw/zinc/04/11/29/562041129.db2.gz AIIHMGGLKLMWMY-IBGZPJMESA-N 0 0 542.354 5.771 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCn1cnc2c1nc(N(CCO)CCO)nc2NCc1ccc(OC)cc1 ZINC000036152525 562048335 /nfs/dbraw/zinc/04/83/35/562048335.db2.gz GCZWCOMFFMMLIQ-KHPPLWFESA-N 0 0 608.872 7.276 1 30 KKEFRN CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1 ZINC000035324977 562045275 /nfs/dbraw/zinc/04/52/75/562045275.db2.gz FVIMZQYRESEMGR-BHGWPJFGSA-N 0 0 502.952 5.303 1 30 KKEFRN CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 ZINC000036189041 562051013 /nfs/dbraw/zinc/05/10/13/562051013.db2.gz BRHIXTUOQVNYTA-XFANITDESA-N 0 0 504.759 7.135 1 30 KKEFRN CCCCCCCCCCCCCCCCc1c(=O)c2c(O)c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222859 562051843 /nfs/dbraw/zinc/05/18/43/562051843.db2.gz NGGFDEULHRACKW-UHFFFAOYSA-N 0 0 554.724 8.618 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC ZINC000036241685 562052040 /nfs/dbraw/zinc/05/20/40/562052040.db2.gz ZHCZHHZVHLULKC-UHFFFAOYSA-N 0 0 554.724 8.749 1 30 KKEFRN CCc1c[n+]([O-])ccc1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268701 562052662 /nfs/dbraw/zinc/05/26/62/562052662.db2.gz MPNBSKGQXGGEAA-IBGZPJMESA-N 0 0 601.437 6.772 1 30 KKEFRN Cc1cc(C[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc[n+]1[O-] ZINC000036268750 562052762 /nfs/dbraw/zinc/05/27/62/562052762.db2.gz MOHJWHDAZYJUDJ-GOSISDBHSA-N 0 0 587.410 6.518 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1F ZINC000036331402 562056494 /nfs/dbraw/zinc/05/64/94/562056494.db2.gz WUZWQVYXEXVLMI-UHFFFAOYSA-N 0 0 608.774 9.928 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036331378 562056497 /nfs/dbraw/zinc/05/64/97/562056497.db2.gz RCULOSCHYKAFES-SSEXGKCCSA-N 0 0 531.789 8.611 1 30 KKEFRN CCCCCCCCCCCCCCC(C)(C)OC(=O)[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036331540 562056641 /nfs/dbraw/zinc/05/66/41/562056641.db2.gz PDUGZKGNDHDETD-UUWRZZSWSA-N 0 0 577.894 11.069 1 30 KKEFRN CCCCCCCN(Cc1ccccc1CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036331430 562056519 /nfs/dbraw/zinc/05/65/19/562056519.db2.gz WAPVBYNBZLMKNH-UHFFFAOYSA-N 0 0 624.801 10.319 1 30 KKEFRN FC(F)(F)c1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000036322364 562055257 /nfs/dbraw/zinc/05/52/57/562055257.db2.gz MWSILSZDKOSYTM-UHFFFAOYSA-N 0 0 585.474 7.522 1 30 KKEFRN CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1c(F)cc(F)cc1F ZINC000036331437 562056565 /nfs/dbraw/zinc/05/65/65/562056565.db2.gz NBFQZUCVQJHTGM-UHFFFAOYSA-N 0 0 622.801 10.000 1 30 KKEFRN CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330809 562055945 /nfs/dbraw/zinc/05/59/45/562055945.db2.gz WRQCBEIMRWBEKN-UHFFFAOYSA-N 0 0 592.756 8.635 1 30 KKEFRN CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C ZINC000036330789 562055948 /nfs/dbraw/zinc/05/59/48/562055948.db2.gz FLVVFAUKANQOOA-UHFFFAOYSA-N 0 0 522.759 7.243 1 30 KKEFRN CCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C ZINC000036330820 562056071 /nfs/dbraw/zinc/05/60/71/562056071.db2.gz NKFSTWIQTSFKLD-UHFFFAOYSA-N 0 0 582.811 7.260 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(N(C)C)cc2)n1 ZINC000036331056 562056125 /nfs/dbraw/zinc/05/61/25/562056125.db2.gz NUVQWGBGKZMVLP-GDLZYMKVSA-N 0 0 580.774 6.456 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330968 562056144 /nfs/dbraw/zinc/05/61/44/562056144.db2.gz MWDBDXYHNJXGND-PMERELPUSA-N 0 0 521.790 8.833 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1 ZINC000036331563 562056678 /nfs/dbraw/zinc/05/66/78/562056678.db2.gz RASQSGBKORIMHQ-JGCGQSQUSA-N 0 0 550.828 9.638 1 30 KKEFRN CCCCCCCCCCCCCCC(C)(C)OC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036331538 562056688 /nfs/dbraw/zinc/05/66/88/562056688.db2.gz PDUGZKGNDHDETD-UMSFTDKQSA-N 0 0 577.894 11.069 1 30 KKEFRN CN(C)C(=O)O/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12 ZINC000036332015 562056921 /nfs/dbraw/zinc/05/69/21/562056921.db2.gz RINLTCGDXCRNQL-RLRULDPOSA-N 0 0 596.688 6.418 1 30 KKEFRN CCCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349848 562057968 /nfs/dbraw/zinc/05/79/68/562057968.db2.gz MTDDYSJXHOPPHN-UHFFFAOYSA-N 0 0 511.838 8.636 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1ccccc1 ZINC000036350272 562058123 /nfs/dbraw/zinc/05/81/23/562058123.db2.gz MIAUIFWACMXOIB-JAMLYJNESA-N 0 0 603.888 9.151 1 30 KKEFRN CC(C)(C)CC(C)(C)N=C1Nc2cc(Cl)c(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 ZINC000036383095 562060013 /nfs/dbraw/zinc/06/00/13/562060013.db2.gz ATDUQLKEEDQTGC-HANSOEIWSA-N 0 0 505.534 6.994 1 30 KKEFRN CCCCCCCN(CCCCCNc1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000036331577 562056665 /nfs/dbraw/zinc/05/66/65/562056665.db2.gz LVXRNPYYYWSPQE-UHFFFAOYSA-N 0 0 509.645 7.509 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1 ZINC000038140356 562062877 /nfs/dbraw/zinc/06/28/77/562062877.db2.gz NAVBPHJDJCBYGG-SANMLTNESA-N 0 0 524.105 6.232 3 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[n+]1ccccc1)OCC ZINC000038143125 562063701 /nfs/dbraw/zinc/06/37/01/562063701.db2.gz FKZOZUJSNCSNBZ-NDEPHWFRSA-O 0 0 530.707 7.011 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CO[P@@](=O)([O-])OCC[n+]2ccccc2)CCCC1 ZINC000038156460 562068226 /nfs/dbraw/zinc/06/82/26/562068226.db2.gz ORKDAVCFIPXQSJ-UHFFFAOYSA-O 0 0 611.825 8.656 1 30 KKEFRN N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH+](CC(=O)[O-])CC4)cc2)c1 ZINC000038157827 562069390 /nfs/dbraw/zinc/06/93/90/562069390.db2.gz XPPOJACWEWZEPW-LJAQVGFWSA-N 0 0 548.540 6.116 1 30 KKEFRN CC(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157845 562069603 /nfs/dbraw/zinc/06/96/03/562069603.db2.gz DQRDAEGIDASIQJ-UHFFFAOYSA-N 0 0 518.514 6.704 1 30 KKEFRN CS(=O)(=O)N1CCC([C@H](CCC(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157877 562069754 /nfs/dbraw/zinc/06/97/54/562069754.db2.gz HHXVOPHNZVITID-AREMUKBSSA-N 0 0 537.632 5.678 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159204 562070458 /nfs/dbraw/zinc/07/04/58/562070458.db2.gz QIAXSUGQLWPCBH-OUTSHDOLSA-N 0 0 550.744 5.060 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000038361370 562071036 /nfs/dbraw/zinc/07/10/36/562071036.db2.gz ZUFLEVFMOXKNFW-UUWRZZSWSA-O 0 0 648.823 8.754 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2ccccc2C[n+]2ccsc2)c1 ZINC000038361373 562071047 /nfs/dbraw/zinc/07/10/47/562071047.db2.gz JVLGIKOMHUSXJM-UHFFFAOYSA-O 0 0 588.771 9.502 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2cscc2C)c1)OC ZINC000038361378 562071049 /nfs/dbraw/zinc/07/10/49/562071049.db2.gz OWLZBYICNZOQLV-HKBQPEDESA-O 0 0 598.807 8.401 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2cscc2C)c1)OC ZINC000038361379 562071050 /nfs/dbraw/zinc/07/10/50/562071050.db2.gz OWLZBYICNZOQLV-WJOKGBTCSA-O 0 0 598.807 8.401 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000038361369 562071055 /nfs/dbraw/zinc/07/10/55/562071055.db2.gz ZUFLEVFMOXKNFW-UMSFTDKQSA-O 0 0 648.823 8.754 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000038361422 562071229 /nfs/dbraw/zinc/07/12/29/562071229.db2.gz RBBURYPBTBHNBB-JGCGQSQUSA-O 0 0 655.859 8.582 1 30 KKEFRN CC(C)=CCc1ccc2[nH]c3c(c2c1)C[C@@H]1CC[C@@]2(O)C4=CC(=O)[C@@H](C(C)(C)O)O[C@H]4CC[C@]2(C)[C@@]31C ZINC000038945037 562072577 /nfs/dbraw/zinc/07/25/77/562072577.db2.gz SJIZYQLZTLQSKI-QBTJWMPOSA-N 0 0 503.683 5.465 1 30 KKEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1C1CCCCC1 ZINC000040406550 562075076 /nfs/dbraw/zinc/07/50/76/562075076.db2.gz HVXWRXUZRDWTEH-LJAQVGFWSA-N 0 0 520.695 5.531 1 30 KKEFRN CC(=O)N1c2cccc(Br)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040880501 562082563 /nfs/dbraw/zinc/08/25/63/562082563.db2.gz VVIUAAZLFIQDEI-QFIPXVFZSA-N 0 0 508.243 6.919 1 30 KKEFRN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(Cl)c1Cl ZINC000040919088 562084468 /nfs/dbraw/zinc/08/44/68/562084468.db2.gz WIAXXCYDVSWLAJ-UHFFFAOYSA-N 0 0 508.357 5.935 1 30 KKEFRN Cn1cnc2c1cccc2NC(=NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040936560 562085217 /nfs/dbraw/zinc/08/52/17/562085217.db2.gz MCCCVNBJMOCZKM-XMMPIXPASA-N 0 0 513.005 5.067 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@](C)(CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000042784531 562087737 /nfs/dbraw/zinc/08/77/37/562087737.db2.gz KJGDUNACKSGMJN-MHZLTWQESA-O 0 0 538.727 6.646 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@H](OC)[C@@H](C)CC)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O ZINC000042805072 562088993 /nfs/dbraw/zinc/08/89/93/562088993.db2.gz ATTKNAXLLUHJEN-VAXPBEJUSA-N 0 0 570.811 7.916 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cscn1)[C@H]2c1ccc(OCc2ccccc2)cc1F ZINC000042805267 562089054 /nfs/dbraw/zinc/08/90/54/562089054.db2.gz KAMRNILTBNVHMB-PMERELPUSA-N 0 0 569.658 7.024 1 30 KKEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](OC)c4ccccc4)=C3C2=CO1 ZINC000198813230 560044255 /nfs/dbraw/zinc/04/42/55/560044255.db2.gz JLOJAJHRUNYSHQ-OZMCVSSJSA-N 0 0 581.061 5.599 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]21)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O ZINC000084154558 560046103 /nfs/dbraw/zinc/04/61/03/560046103.db2.gz TZJHOPZZDGIPGM-WQXCWEKESA-N 0 0 546.701 5.395 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC1C(=O)[C@@]2(C(=O)C(C)C)C(=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@@]2(C)CC/C=C(\C)CO)C1=O ZINC000100042376 560053650 /nfs/dbraw/zinc/05/36/50/560053650.db2.gz HBIUPVRWLXFZQP-WZNQOOCQSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631536 560067815 /nfs/dbraw/zinc/06/78/15/560067815.db2.gz BXBOVOAJINEMQH-JQJBXXCASA-N 0 0 576.758 5.859 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630659 560068159 /nfs/dbraw/zinc/06/81/59/560068159.db2.gz DQDDYRSNKKFWNZ-VAWYXSNFSA-N 0 0 542.720 7.078 1 30 biogenic,in-vitro KKEFRN CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2cnc(N)c(Cc3cc(C)cc(C)c3)c2)CCCC1 ZINC000085630631 560068183 /nfs/dbraw/zinc/06/81/83/560068183.db2.gz ABRLWFYNHXOQEH-ZHACJKMWSA-N 0 0 596.812 8.249 1 30 biogenic,in-vitro KKEFRN C[C@H]1C#Cc2cc(N)ncc2C2(CCCCC2)O[C@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CCC1 ZINC000085628555 560068598 /nfs/dbraw/zinc/06/85/98/560068598.db2.gz GIXFJYQFMVEMIJ-CZMKHNCBSA-N 0 0 560.779 7.181 1 30 biogenic,in-vitro KKEFRN Nc1cc2c(cn1)CO[C@H](C[C@H](O)CCc1ccc(O)c(OC3CCCCC3)c1)CCC[C@H](CCc1ccc(O)cc1)C#C2 ZINC000085628518 560068625 /nfs/dbraw/zinc/06/86/25/560068625.db2.gz OQKCFRPFHHMKLR-RYAAIMSBSA-N 0 0 598.784 6.840 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H](C3(c4ccc(O)c(O)c4)CCCC3)CC#C[C@H]2Cc2ccccc2)c(CO)cc1O ZINC000085626106 560069264 /nfs/dbraw/zinc/06/92/64/560069264.db2.gz MDRBBZJYEAVBJP-DHETVXMMSA-N 0 0 584.709 5.492 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@@]14Cc1ccc5cc6c(cc5c1)[C@@H](Cc1cccc(c1)CCC(=O)[C@]34[C@]2(O)OC)[C@@H](O)C=C6 ZINC000085546177 560070740 /nfs/dbraw/zinc/07/07/40/560070740.db2.gz SLQORJHFCJICLZ-VDFZHZKSSA-N 0 0 576.733 5.528 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\CCCC[C@H](CC[NH3+])[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505800 560074750 /nfs/dbraw/zinc/07/47/50/560074750.db2.gz VTJMXSLFZLZKPC-IBOGZMOFSA-N 0 0 513.807 8.028 1 30 biogenic,in-vitro KKEFRN C=CCc1cc(-c2cc(CC=C)cc([C@@H]3C=C(C)CC[C@H]3C(C)C)c2O)c(O)c([C@@H]2C=C(C)CC[C@@H]2C(C)C)c1 ZINC000015122011 560228803 /nfs/dbraw/zinc/22/88/03/560228803.db2.gz QEYQILFFUHBUTP-VWPRMMSESA-N 0 0 538.816 10.414 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCC(C)(C)C)NC(=O)C(C)(C)C ZINC000043100347 562645887 /nfs/dbraw/zinc/64/58/87/562645887.db2.gz WELSRFZKEXFVJJ-GCRBEQRPSA-N 0 0 510.804 7.298 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000043103404 562645968 /nfs/dbraw/zinc/64/59/68/562645968.db2.gz GACGKCUQFPNKIC-PXNSSMCTSA-N 0 0 586.451 7.219 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)CCCO)OC ZINC000043226657 562647186 /nfs/dbraw/zinc/64/71/86/562647186.db2.gz WJJUTXFKJFDTCE-NDEPHWFRSA-O 0 0 581.796 5.972 1 30 KKEFRN Cc1cncc(C)c1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC(F)F)c1 ZINC000043242238 562647193 /nfs/dbraw/zinc/64/71/93/562647193.db2.gz IMHVRRDEBBVGII-FQEVSTJZSA-N 0 0 567.448 7.292 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 ZINC000043285188 562647376 /nfs/dbraw/zinc/64/73/76/562647376.db2.gz ZKORMRMSTKFKMV-HKBQPEDESA-N 0 0 520.758 9.305 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043322578 562647703 /nfs/dbraw/zinc/64/77/03/562647703.db2.gz HRRAUGGLWVEFMB-BMDUCVAKSA-N 0 0 583.898 7.709 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)NCc2cccc3ccccc32)c1 ZINC000043381908 562648136 /nfs/dbraw/zinc/64/81/36/562648136.db2.gz ORWRBASGASIULD-UHFFFAOYSA-N 0 0 621.888 8.244 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)cc1 ZINC000043381928 562648140 /nfs/dbraw/zinc/64/81/40/562648140.db2.gz YPFDKDMIMBTRDJ-NDEPHWFRSA-N 0 0 591.859 6.637 1 30 KKEFRN CCCCCCCC(=O)O[C@H](O[P@](=O)([O-])C[NH2+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)OCC)C(C)C ZINC000043397065 562648216 /nfs/dbraw/zinc/64/82/16/562648216.db2.gz TYFAEZZYCWIAOO-RYCFQHDISA-N 0 0 632.735 5.969 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)c1 ZINC000043409225 562648269 /nfs/dbraw/zinc/64/82/69/562648269.db2.gz PAKDKEVKYDTLLS-SSEXGKCCSA-O 0 0 572.744 7.081 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(C)ccc2[nH]1 ZINC000043422717 562648421 /nfs/dbraw/zinc/64/84/21/562648421.db2.gz FPVZETWRMUTBMS-UHFFFAOYSA-N 0 0 508.816 10.196 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427370 562648502 /nfs/dbraw/zinc/64/85/02/562648502.db2.gz LWMJQNANBRRULO-MHZLTWQESA-O 0 0 522.728 7.410 1 30 KKEFRN C=C1C=CCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000043443130 562648517 /nfs/dbraw/zinc/64/85/17/562648517.db2.gz UIUSQYGQZRBKCC-NHWXEJKLSA-N 0 0 550.871 11.209 1 30 in-man KKEFRN CCCCCCCCCCCCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439655 562648532 /nfs/dbraw/zinc/64/85/32/562648532.db2.gz WBFXLRWAKFNLTK-AREMUKBSSA-O 0 0 508.701 7.019 1 30 KKEFRN O=C(N1CCCc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443295 562648562 /nfs/dbraw/zinc/64/85/62/562648562.db2.gz OUVXGIYARZVJQK-UHFFFAOYSA-N 0 0 529.243 6.340 1 30 KKEFRN N#CCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)cc1 ZINC000043450376 562648584 /nfs/dbraw/zinc/64/85/84/562648584.db2.gz WLEDTJYTBSWKQY-UHFFFAOYSA-N 0 0 542.242 6.108 1 30 KKEFRN CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]2(C)[C@@H]1[C@]1(C)CC[C@H](C(C)(C)OC(C)=O)O1)CC/C(=N/O)C4(C)C ZINC000043462840 562648602 /nfs/dbraw/zinc/64/86/02/562648602.db2.gz ZXPNKVBLABPLNE-XDORFSIVSA-N 0 0 571.799 7.077 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1N[C@@H](c2cc(OC)c(OC)c(OC)c2)SC1(C)C ZINC000043470176 562648666 /nfs/dbraw/zinc/64/86/66/562648666.db2.gz BBKZYZQVZPXZIQ-XLJNKUFUSA-N 0 0 578.904 8.572 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000043511513 562648736 /nfs/dbraw/zinc/64/87/36/562648736.db2.gz KMTLDHCLGFVLKS-QBQIKDMUSA-N 0 0 547.780 5.748 1 30 KKEFRN NC(=NC(=O)OCC(Cl)(Cl)Cl)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1 ZINC000043511517 562648766 /nfs/dbraw/zinc/64/87/66/562648766.db2.gz BPWTWBCESWEXFW-UHFFFAOYSA-N 0 0 518.784 6.125 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000043523861 562648837 /nfs/dbraw/zinc/64/88/37/562648837.db2.gz XTRKMZUNMCCXEL-GRFVWLHOSA-N 0 0 559.835 9.362 1 30 KKEFRN CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000043532417 562649329 /nfs/dbraw/zinc/64/93/29/562649329.db2.gz YCQGXADLLSNPOX-UHFFFAOYSA-N 0 0 605.566 7.255 1 30 KKEFRN COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000043552557 562649655 /nfs/dbraw/zinc/64/96/55/562649655.db2.gz SNUQYBASVSNWKV-VAWYXSNFSA-N 0 0 556.684 5.544 1 30 KKEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](OC(=O)[C@@H]2OC(c4ccccc4)=N[C@H]2c2ccccc2)C[C@@H](C(=O)OC)[C@H]1CC3 ZINC000043552812 562649674 /nfs/dbraw/zinc/64/96/74/562649674.db2.gz RHGOSCUSXLYSNV-OSXBPOEOSA-N 0 0 581.709 6.026 1 30 KKEFRN CCCCCCCCC#Cc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000043627909 562650293 /nfs/dbraw/zinc/65/02/93/562650293.db2.gz JKRNMUFPCPHIEK-ANYBSYGZSA-N 0 0 568.670 5.725 1 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)OC(=O)[C@H]1CCCCCCCCCCCC ZINC000043648922 562650566 /nfs/dbraw/zinc/65/05/66/562650566.db2.gz OKTJHHXGXVLTRG-LXQNXJGFSA-N 0 0 510.800 8.444 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](C)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043663843 562650688 /nfs/dbraw/zinc/65/06/88/562650688.db2.gz FNIHTVYRQBXWKY-XXVVUIFUSA-N 0 0 541.817 6.683 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)N2CCCCCC2)cc1 ZINC000043705825 562650807 /nfs/dbraw/zinc/65/08/07/562650807.db2.gz FBGGFIDHGWCKQY-UHFFFAOYSA-N 0 0 538.739 9.079 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CNS(=O)(=O)c1ccc(C)cc1)NC(C)=O ZINC000043706447 562650834 /nfs/dbraw/zinc/65/08/34/562650834.db2.gz DBKLELNHJWMOQZ-GDLZYMKVSA-N 0 0 538.839 7.056 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC 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ZINC000044069298 562652053 /nfs/dbraw/zinc/65/20/53/562652053.db2.gz FSSUYZVDYFGHCK-UHFFFAOYSA-N 0 0 509.645 7.509 1 30 KKEFRN C=CCCC(=O)O[C@@H]1[C@H](OC(C)=O)c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c32)OC1(C)C ZINC000044069229 562652063 /nfs/dbraw/zinc/65/20/63/562652063.db2.gz CQSOJWMGSDXPAE-LOYHVIPDSA-N 0 0 529.589 5.507 1 30 KKEFRN CCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000044086556 562652247 /nfs/dbraw/zinc/65/22/47/562652247.db2.gz LBAVWEQYTULVAB-LMSSTIIKSA-N 0 0 503.797 7.336 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000044087071 562652266 /nfs/dbraw/zinc/65/22/66/562652266.db2.gz LCHQXHIDQDEBPD-FXAWDEMLSA-N 0 0 610.481 6.618 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CC[C@H](OC(C)C)O2)C1=O ZINC000044117305 562652399 /nfs/dbraw/zinc/65/23/99/562652399.db2.gz SQSLSRAOGUBPKZ-KPOFERKLSA-N 0 0 512.684 5.167 1 30 KKEFRN 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562660934 /nfs/dbraw/zinc/66/09/34/562660934.db2.gz XPEAOXGBRVOUMK-GAJHUEQPSA-N 0 0 514.979 6.347 1 30 KKEFRN Cc1ccc(CSCOC(=O)[C@H](C)N=CC=CN[C@@H](C)C(=O)OCSCc2ccc(C)cc2)cc1 ZINC000045336599 562661393 /nfs/dbraw/zinc/66/13/93/562661393.db2.gz CWIMFQLFGQXOLM-ZCMHFSAASA-N 0 0 514.713 5.423 1 30 KKEFRN COCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000045505924 562662816 /nfs/dbraw/zinc/66/28/16/562662816.db2.gz GAGOJPYNDDUOKV-UHFFFAOYSA-N 0 0 503.455 5.345 1 30 KKEFRN COc1cc(/C=C2\CCC/C(=C\c3ccc(O[C@H]4CCCOC4)c(OC)c3)C2=O)ccc1O[C@H]1CCCOC1 ZINC000049069157 562664055 /nfs/dbraw/zinc/66/40/55/562664055.db2.gz VXDRDZAIQRMTLK-AXNOBGJZSA-N 0 0 534.649 6.039 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@](C)(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049069553 562664069 /nfs/dbraw/zinc/66/40/69/562664069.db2.gz GDTPPOVBSGSQJY-ONHVOZQDSA-N 0 0 505.430 5.459 1 30 KKEFRN N#Cc1cnc2cc(-c3ccncc3)sc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000049113795 562664710 /nfs/dbraw/zinc/66/47/10/562664710.db2.gz PYVCKVQHWLDFEY-UHFFFAOYSA-N 0 0 500.505 7.168 1 30 KKEFRN CCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000049600080 562665038 /nfs/dbraw/zinc/66/50/38/562665038.db2.gz PMYXKCLOPWTADB-UHFFFAOYSA-N 0 0 652.808 8.652 1 30 KKEFRN CCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000049605055 562665287 /nfs/dbraw/zinc/66/52/87/562665287.db2.gz SBIGHCJDRJHIJV-UHFFFAOYSA-N 0 0 579.541 7.690 1 30 KKEFRN N#Cc1ccc(S(=O)(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(=O)c3ccccc3)N(C3CCCCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000049605321 562665671 /nfs/dbraw/zinc/66/56/71/562665671.db2.gz LNQBINQUZVTBOT-RDUMUFLSSA-N 0 0 665.728 6.705 1 30 KKEFRN CC(C)C1=C[C@H]2C[C@]3(C4OCCO4)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COCc2cccc(C#N)c2)[C@]13C(=O)OC(c1ccccc1)c1ccccc1 ZINC000049605354 562665716 /nfs/dbraw/zinc/66/57/16/562665716.db2.gz NUQRYBHLFNXHLN-OUDYWPKRSA-N 0 0 657.851 8.422 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049637675 562667554 /nfs/dbraw/zinc/66/75/54/562667554.db2.gz UDMWFIDLZCSCDM-KNDUTOOISA-N 0 0 706.968 8.235 1 30 KKEFRN C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000049695212 562670274 /nfs/dbraw/zinc/67/02/74/562670274.db2.gz JNBPKTCMHCJATH-OAQYLSRUSA-N 0 0 635.712 6.121 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(NC(=O)NC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049708375 562670895 /nfs/dbraw/zinc/67/08/95/562670895.db2.gz HPVAMTUAFQCIBN-ODLWIBRJSA-N 0 0 510.807 7.219 1 30 KKEFRN C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000049708466 562670962 /nfs/dbraw/zinc/67/09/62/562670962.db2.gz FZRXCJGALLENSU-OAQYLSRUSA-N 0 0 651.711 6.001 1 30 KKEFRN C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1cccc(OC(F)(F)F)c1 ZINC000049708565 562670977 /nfs/dbraw/zinc/67/09/77/562670977.db2.gz JYHLEKBZARYJAB-OAQYLSRUSA-N 0 0 651.711 6.001 1 30 KKEFRN O=C(NCC1=C[C@@H]2Oc3ccccc3C(=O)C2=CN1c1ncc(Br)cc1Br)c1ccccc1 ZINC000049709420 562671339 /nfs/dbraw/zinc/67/13/39/562671339.db2.gz ZEEIYABZPVELKK-QFIPXVFZSA-N 0 0 567.237 5.268 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@@H](C)c1nc2c(Cl)nccn2c1-c1ccc(C#N)cc1 ZINC000049722613 562672289 /nfs/dbraw/zinc/67/22/89/562672289.db2.gz WNDUVPYZKSJMGI-KRWDZBQOSA-N 0 0 622.044 5.646 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NS(C)(=O)=O)cc2)N1 ZINC000049766404 562677047 /nfs/dbraw/zinc/67/70/47/562677047.db2.gz KXHZFCQTMXYUMW-BDYUSTAISA-N 0 0 525.825 6.359 1 30 KKEFRN CCCCN(Cc1cccc(C(F)(F)F)c1Cl)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000049723186 562673043 /nfs/dbraw/zinc/67/30/43/562673043.db2.gz UYRWEHOMNJGAAC-UHFFFAOYSA-N 0 0 507.824 7.478 1 30 KKEFRN CC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000049723192 562673066 /nfs/dbraw/zinc/67/30/66/562673066.db2.gz SKKIPXRFZYCDPR-UHFFFAOYSA-N 0 0 549.515 7.420 1 30 KKEFRN N#Cc1ccc2oc(-c3ccc(NC(=O)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)nc2c1 ZINC000049746800 562674579 /nfs/dbraw/zinc/67/45/79/562674579.db2.gz CJHXVONTSKWHLH-UHFFFAOYSA-N 0 0 511.300 5.747 1 30 KKEFRN N#CCc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049756375 562675000 /nfs/dbraw/zinc/67/50/00/562675000.db2.gz BPRPWFMPSMOCSC-UHFFFAOYSA-N 0 0 545.470 6.122 1 30 KKEFRN CCCCCCCCCCCCCCNC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049762251 562676390 /nfs/dbraw/zinc/67/63/90/562676390.db2.gz OEJNEVMDTBUXDF-UHFFFAOYSA-N 0 0 507.671 7.362 1 30 KKEFRN COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO ZINC000049762914 562676739 /nfs/dbraw/zinc/67/67/39/562676739.db2.gz OYAHQWRTIPQZIR-UHFFFAOYSA-N 0 0 569.033 6.588 1 30 KKEFRN CCCCCCCCCCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\CC/C(C)=C\C(=O)O2)O1 ZINC000049766657 562677126 /nfs/dbraw/zinc/67/71/26/562677126.db2.gz FHJRNWLTQNBAON-ZZQMKPEMSA-N 0 0 535.791 7.157 1 30 KKEFRN N#CCc1c(C(=O)N2CC[C@@H](OCc3ccc(F)cc3)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049766823 562677235 /nfs/dbraw/zinc/67/72/35/562677235.db2.gz XXSLJISEFOLKBX-HSZRJFAPSA-N 0 0 549.433 6.483 1 30 KKEFRN COC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049766871 562677257 /nfs/dbraw/zinc/67/72/57/562677257.db2.gz WYHWRPPVDSKMSS-HXUWFJFHSA-N 0 0 545.407 7.195 1 30 KKEFRN OCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049766895 562677270 /nfs/dbraw/zinc/67/72/70/562677270.db2.gz LDGPJXAWFAIXMH-NRFANRHFSA-N 0 0 531.424 6.421 1 30 KKEFRN CC(C)(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1 ZINC000049767394 562677523 /nfs/dbraw/zinc/67/75/23/562677523.db2.gz KBKVJQZJTBJJNV-QFIPXVFZSA-N 0 0 559.478 7.200 1 30 KKEFRN COC(=O)c1ccccc1C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1 ZINC000049771232 562678050 /nfs/dbraw/zinc/67/80/50/562678050.db2.gz XLSLDHILMMPKDR-UHFFFAOYSA-N 0 0 573.480 6.719 1 30 KKEFRN CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771597 562678214 /nfs/dbraw/zinc/67/82/14/562678214.db2.gz BOUVXSJXIRQAGH-KMEUWFIYSA-N 0 0 621.546 5.806 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1 ZINC000049775477 562679061 /nfs/dbraw/zinc/67/90/61/562679061.db2.gz PBLGPOXALIKAEA-YDAXCOIMSA-N 0 0 746.965 7.019 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049777385 562679989 /nfs/dbraw/zinc/67/99/89/562679989.db2.gz LBSHSIDYCIKOQI-IGLHBJKLSA-N 0 0 566.846 8.641 1 30 KKEFRN CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(C[C@H](O)[C@@]5(C)O[C@H]54)C[C@@H](C)[C@@H]3[C@@]12C ZINC000049777607 562680316 /nfs/dbraw/zinc/68/03/16/562680316.db2.gz TZZWHMBWMXOBCM-BHZOFJPNSA-N 0 0 542.757 5.024 1 30 KKEFRN CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(F)cc1 ZINC000049777767 562680499 /nfs/dbraw/zinc/68/04/99/562680499.db2.gz KBCZRDPJEPAMNN-ZPGRZCPFSA-N 0 0 704.884 5.388 1 30 KKEFRN Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1 ZINC000049777800 562680561 /nfs/dbraw/zinc/68/05/61/562680561.db2.gz YXYHBHJWEGGSMU-UHFFFAOYSA-N 0 0 556.552 6.464 1 30 KKEFRN CCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049777921 562680722 /nfs/dbraw/zinc/68/07/22/562680722.db2.gz WSZCESRBNQFEQT-LHMSPWTKSA-N 0 0 664.748 6.835 1 30 KKEFRN C=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)[C@@H]1c1ccc(Cl)cc1 ZINC000049778394 562681296 /nfs/dbraw/zinc/68/12/96/562681296.db2.gz ROSFDQQEKJVLGC-NDEPHWFRSA-N 0 0 695.381 6.556 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C[C@@H](NCc3cc[nH]n3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780235 562681466 /nfs/dbraw/zinc/68/14/66/562681466.db2.gz FZWPLYNQCHPQID-ALSGZSMCSA-N 0 0 570.509 5.589 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccc(F)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049780423 562681747 /nfs/dbraw/zinc/68/17/47/562681747.db2.gz JFIDKAWYDIUJTR-AEYDSGEYSA-N 0 0 584.836 8.780 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCOCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781249 562682845 /nfs/dbraw/zinc/68/28/45/562682845.db2.gz GBLKXDMYYHFUTP-GAAZCISXSA-N 0 0 569.517 6.981 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781250 562682849 /nfs/dbraw/zinc/68/28/49/562682849.db2.gz AOFHRGLJDIIBPP-AUROACQKSA-N 0 0 571.533 7.061 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCOCC3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781248 562682867 /nfs/dbraw/zinc/68/28/67/562682867.db2.gz GBLKXDMYYHFUTP-AUROACQKSA-N 0 0 569.517 6.981 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C([C@@H]3COC(=O)C3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781384 562683045 /nfs/dbraw/zinc/68/30/45/562683045.db2.gz WBJKVEOYVSBOSF-POXAAJRRSA-N 0 0 571.489 6.197 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Oc1c2c3c(cc1C(C)C)CC[C@@H]1[C@@]3(CCCC1(C)C)C(=O)O2 ZINC000049784586 562683664 /nfs/dbraw/zinc/68/36/64/562683664.db2.gz KEANFJWSHPZTEB-SYXMFRDRSA-N 0 0 578.878 10.682 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049792287 562684336 /nfs/dbraw/zinc/68/43/36/562684336.db2.gz LEDQJYALLOSVPH-MPFXSCHOSA-N 0 0 692.941 7.974 1 30 KKEFRN C/C(=N\O)c1cccc(COC(=O)CCCC[C@@H]2SC[C@@H]3[C@H]2N(Cc2cccc(/C(C)=N/O)c2)C(=O)N3Cc2cccc(/C(C)=N/O)c2)c1 ZINC000049792302 562684371 /nfs/dbraw/zinc/68/43/71/562684371.db2.gz YEUVAERQUOTPMQ-RMRKYTOISA-N 0 0 685.847 6.875 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[nH]c(=O)c3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793694 562685108 /nfs/dbraw/zinc/68/51/08/562685108.db2.gz HTSQNJFEFBCXIY-CQKRUJSVSA-N 0 0 580.500 6.480 1 30 KKEFRN C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)/C=C/c2cccc(NC(=O)C(=C)Br)c2)c1 ZINC000049802434 562685718 /nfs/dbraw/zinc/68/57/18/562685718.db2.gz QGJKISGCHVTVBO-WGDLNXRISA-N 0 0 530.216 5.677 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC ZINC000049803973 562686311 /nfs/dbraw/zinc/68/63/11/562686311.db2.gz XHBYAZBOJPIKOX-MGBGTMOVSA-O 0 0 669.886 8.891 1 30 KKEFRN CCCCCCCCCCCCOc1ccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c2ccccc12 ZINC000049804049 562686344 /nfs/dbraw/zinc/68/63/44/562686344.db2.gz MUMHNTBBBBMJHU-YTTGMZPUSA-O 0 0 670.829 9.127 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049813853 562686733 /nfs/dbraw/zinc/68/67/33/562686733.db2.gz CCSOCDRVTGAGPV-DFNYABJPSA-N 0 0 710.931 8.142 1 30 KKEFRN CCCCCCCCSc1nc(Cc2cn(CC(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1 ZINC000049820198 562686857 /nfs/dbraw/zinc/68/68/57/562686857.db2.gz FZLRRIXGBPKPET-HKBQPEDESA-N 0 0 645.826 6.011 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049820229 562686866 /nfs/dbraw/zinc/68/68/66/562686866.db2.gz XTSFCJQJXCLZRE-IZFFXDDESA-N 0 0 722.967 7.207 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049820442 562686927 /nfs/dbraw/zinc/68/69/27/562686927.db2.gz XBAJGPXRSUVQBF-QEKQZDEJSA-N 0 0 724.020 9.378 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2CCCc2cc(OC)cc(OC)c2)C[C@@H](O)C[C@@H]1O ZINC000049823279 562687148 /nfs/dbraw/zinc/68/71/48/562687148.db2.gz WNRXEQIWUJWRQS-LCNIOAAYSA-N 0 0 621.859 6.156 1 30 KKEFRN CCCCCCCCCCCCCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 ZINC000049832905 562687295 /nfs/dbraw/zinc/68/72/95/562687295.db2.gz CSUAFRNYIATCPR-UHFFFAOYSA-N 0 0 724.571 10.715 1 30 KKEFRN CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(Cl)cc1 ZINC000049841076 562687980 /nfs/dbraw/zinc/68/79/80/562687980.db2.gz CKGFQGUNTVVRJB-RWGCQLDOSA-N 0 0 650.186 5.389 1 30 KKEFRN CCCCCCCCn1cc(C(=O)NCc2ccc3ccc(CNC(=O)c4cn(CCCCCCCC)c(=O)[nH]c4=O)cc3c2)c(=O)[nH]c1=O ZINC000049841473 562688369 /nfs/dbraw/zinc/68/83/69/562688369.db2.gz FDGFVYXJKGSOJZ-UHFFFAOYSA-N 0 0 686.854 5.121 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049863656 562689080 /nfs/dbraw/zinc/68/90/80/562689080.db2.gz LYXQEBBVUABAIQ-KUVAICFPSA-N 0 0 692.941 7.845 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049863662 562689086 /nfs/dbraw/zinc/68/90/86/562689086.db2.gz LYXQEBBVUABAIQ-HJEKERFBSA-N 0 0 692.941 7.845 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049863674 562689116 /nfs/dbraw/zinc/68/91/16/562689116.db2.gz GPQUYZLKJLTHEU-LKIFAWSOSA-N 0 0 734.978 7.756 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(CC)C(=O)NCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O ZINC000049863713 562689161 /nfs/dbraw/zinc/68/91/61/562689161.db2.gz BVRBHVRTHPFYHO-VWFGVWIZSA-N 0 0 720.995 8.625 1 30 KKEFRN CCc1cc(Oc2cccc3c2CC[C@@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@H](O)C(F)(F)F)ccc1Cl ZINC000049867404 562689423 /nfs/dbraw/zinc/68/94/23/562689423.db2.gz KCELZBJBUMZXEK-DHLKQENFSA-N 0 0 591.951 8.349 1 30 KKEFRN CCCCCCC[C@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)CCCCCCC(=O)NO ZINC000049872320 562689956 /nfs/dbraw/zinc/68/99/56/562689956.db2.gz LPNHYJCVJDLTDK-GDLZYMKVSA-N 0 0 537.745 5.949 1 30 KKEFRN C=CCCCCCCCCCO[P@@](=O)(OCCC#N)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049877383 562690100 /nfs/dbraw/zinc/69/01/00/562690100.db2.gz XRSRZOJUSDSXLN-RWYGWLOXSA-N 0 0 591.600 6.122 1 30 KKEFRN CCCCCCCCO[P@@](=O)(OCCC#N)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049877484 562690171 /nfs/dbraw/zinc/69/01/71/562690171.db2.gz VUWHBUTVKULWFR-LHEWISCISA-N 0 0 551.535 5.176 1 30 KKEFRN Cc1c(C(=O)NN2C[C@@H]3CCC[C@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1 ZINC000049881523 562690928 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C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(Cl)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1ccc(Cl)cc1 ZINC000049889501 562692155 /nfs/dbraw/zinc/69/21/55/562692155.db2.gz JILKSFXXLLUSIW-HPVIPREMSA-N 0 0 639.616 8.496 1 30 KKEFRN CC(C)(C)CC[C@]1(NCc2ccc(-c3ccccc3)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049898189 562692296 /nfs/dbraw/zinc/69/22/96/562692296.db2.gz SMRSETDCEFPKHF-QNGWXLTQSA-N 0 0 698.867 6.601 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O ZINC000049898678 562692735 /nfs/dbraw/zinc/69/27/35/562692735.db2.gz RQTRHFYWRKAEMS-QPZVTHKSSA-N 0 0 669.747 7.743 1 30 KKEFRN CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(C)=O)CC4)c(OC)cc32)cc1Cl ZINC000049898754 562692808 /nfs/dbraw/zinc/69/28/08/562692808.db2.gz XWLMXDBMXFBVHZ-UHFFFAOYSA-N 0 0 648.233 6.430 1 30 KKEFRN 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KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3ccc(C#N)cc3)N(Cc3ccco3)C2=O)cc1 ZINC000066098422 562710966 /nfs/dbraw/zinc/71/09/66/562710966.db2.gz TVQHFANLISMQNE-XYLRDMDMSA-N 0 0 593.665 5.909 1 30 KKEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC(=O)NCCO)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000066099933 562711210 /nfs/dbraw/zinc/71/12/10/562711210.db2.gz YXRYMSOATFGONI-JYVVQSDUSA-N 0 0 570.815 5.943 1 30 KKEFRN Cc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N3c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000066102791 562711449 /nfs/dbraw/zinc/71/14/49/562711449.db2.gz PPWTYAVVFQYKOW-VWLOTQADSA-N 0 0 607.519 6.403 1 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc21 ZINC000066112638 562712075 /nfs/dbraw/zinc/71/20/75/562712075.db2.gz XXRIUYBNAHSCTJ-UHFFFAOYSA-N 0 0 548.569 5.945 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC[C@H]2c2ccccc2)cc1 ZINC000066123031 562712414 /nfs/dbraw/zinc/71/24/14/562712414.db2.gz KITKUQOXPMTFBP-AHGSHOPKSA-N 0 0 533.720 5.795 1 30 KKEFRN C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1 ZINC000066124043 562712629 /nfs/dbraw/zinc/71/26/29/562712629.db2.gz WJFQGROSAOBBLD-MZSJJGOWSA-N 0 0 600.731 5.565 3 30 KKEFRN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6C(C)C)cn5)CC4)cc3)oc21 ZINC000066136490 562713185 /nfs/dbraw/zinc/71/31/85/562713185.db2.gz QTWFJQZPRZYDRJ-UHFFFAOYSA-N 0 0 597.763 8.322 1 30 KKEFRN COc1ccc(-c2nc3c(c4c2C[C@@H](c2ccccc2)OC4)CN(C(=O)Nc2cccc(C#N)c2)CC3)c(C)c1 ZINC000066156745 562713861 /nfs/dbraw/zinc/71/38/61/562713861.db2.gz AFBQMEUQUILVHJ-HKBQPEDESA-N 0 0 530.628 6.342 1 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1 ZINC000066157459 562713946 /nfs/dbraw/zinc/71/39/46/562713946.db2.gz UMSXKPYDDCMRPB-IAXSHLOXSA-N 0 0 614.758 5.654 3 30 KKEFRN CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C ZINC000068150017 562715783 /nfs/dbraw/zinc/71/57/83/562715783.db2.gz LNHXCGUBABIYJG-XFMJBVJYSA-N 0 0 726.823 6.193 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000071282130 562716776 /nfs/dbraw/zinc/71/67/76/562716776.db2.gz PAZAKJKEMOHFKN-QLTSDVKISA-N 0 0 549.708 9.378 1 30 KKEFRN CCCCCCCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1 ZINC000071282432 562716834 /nfs/dbraw/zinc/71/68/34/562716834.db2.gz FVBXFAPFRUROQX-ALMBTRMVSA-N 0 0 563.651 5.157 1 30 KKEFRN C=C(CO)[C@@H]1CC[C@]2(C(=O)OC[C@H]3CCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000071295073 562717071 /nfs/dbraw/zinc/71/70/71/562717071.db2.gz PEHFJMBQSHYIFH-DRTZUICCSA-N 0 0 572.827 5.672 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O ZINC000071295044 562717094 /nfs/dbraw/zinc/71/70/94/562717094.db2.gz QHUKINUPDWLWFG-MKCFTUBBSA-N 0 0 534.737 9.478 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000071295751 562717305 /nfs/dbraw/zinc/71/73/05/562717305.db2.gz KUXPKLULYHPVEH-ZRNDDZBHSA-N 0 0 581.591 10.008 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000071296158 562717471 /nfs/dbraw/zinc/71/74/71/562717471.db2.gz ZLYMFEKXCXYOKN-QLTSDVKISA-N 0 0 539.156 10.123 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Br)c1 ZINC000071316639 562717977 /nfs/dbraw/zinc/71/79/77/562717977.db2.gz IAUQELOIRIGBLU-UHFFFAOYSA-N 0 0 548.481 5.875 1 30 KKEFRN CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000071329714 562718988 /nfs/dbraw/zinc/71/89/88/562718988.db2.gz FJGQKVDLYYRRKR-VHSMAHMUSA-N 0 0 544.644 5.855 1 30 in-vitro KKEFRN C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@H]3CCCCO3)cc2O)ccc1OC ZINC000071334678 562719614 /nfs/dbraw/zinc/71/96/14/562719614.db2.gz LYOJJHXOAUWTNC-FDYXMQKZSA-N 0 0 501.417 6.644 1 30 KKEFRN C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2O)ccc1OC ZINC000071334672 562719626 /nfs/dbraw/zinc/71/96/26/562719626.db2.gz LYOJJHXOAUWTNC-UPAAFCASSA-N 0 0 501.417 6.644 1 30 KKEFRN N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1cccc2ccccc21 ZINC000071340470 562719742 /nfs/dbraw/zinc/71/97/42/562719742.db2.gz QXMHSRQAHOLIQB-UHFFFAOYSA-N 0 0 525.011 8.137 1 30 KKEFRN C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2OC)ccc1O ZINC000071411209 562720193 /nfs/dbraw/zinc/72/01/93/562720193.db2.gz ZCPZTASRMQSNMO-IRMCOIHGSA-N 0 0 501.417 6.644 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C ZINC000072107847 562721369 /nfs/dbraw/zinc/72/13/69/562721369.db2.gz XAIZWFVGVMCODQ-IJQLRHIVSA-N 0 0 522.858 9.782 1 30 in-vitro KKEFRN CCCCCCCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107939 562721372 /nfs/dbraw/zinc/72/13/72/562721372.db2.gz IWLNFNWCZVAQAW-WJOKGBTCSA-N 0 0 568.713 5.346 1 30 KKEFRN COc1ccc(C=C(C(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000072108857 562721505 /nfs/dbraw/zinc/72/15/05/562721505.db2.gz ZSPKTMCBCNVOGO-INOXDZRUSA-N 0 0 544.600 5.687 1 30 KKEFRN COc1ccc(C=C(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000072108760 562721508 /nfs/dbraw/zinc/72/15/08/562721508.db2.gz AVHKTHBPPDGCMI-JOWSBRCASA-N 0 0 604.652 5.704 1 30 KKEFRN O=C1/C(=C/c2ccc(O)c(Br)c2)CN(CCCc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072109913 562721684 /nfs/dbraw/zinc/72/16/84/562721684.db2.gz VOULIDYNIANYFR-MSKUYSOUSA-N 0 0 583.320 6.607 1 30 KKEFRN C=CCNC(=O)N(CC=C)C(=O)N(CC=C)C(=O)O[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CCC1=C ZINC000072111993 562721979 /nfs/dbraw/zinc/72/19/79/562721979.db2.gz OUCFMHGRYKLBMG-QBLNJXDWSA-N 0 0 565.711 6.528 1 30 KKEFRN CCCCCCCCOC(=O)c1c(C(C)(C)O)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000072113786 562722445 /nfs/dbraw/zinc/72/24/45/562722445.db2.gz LUMIKGXBOLCJRT-UHFFFAOYSA-N 0 0 558.727 6.476 1 30 KKEFRN COc1ccc(N2C(C)=C(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C(C(C)=O)=C2C)cc1 ZINC000072114745 562722790 /nfs/dbraw/zinc/72/27/90/562722790.db2.gz KIHLLJQYAVQLEH-UHFFFAOYSA-N 0 0 517.629 6.878 1 30 KKEFRN CC(C)COC1=C(C(C)C)C(=O)[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1 ZINC000072116933 562723308 /nfs/dbraw/zinc/72/33/08/562723308.db2.gz BRZOQIYHRHUAKO-JOCHJYFZSA-N 0 0 504.092 5.575 1 30 KKEFRN CC(C)=CC=C1C(=O)c2ccccc2C(=O)C1O[C@]1(CC=C(C)C)C(=O)c2ccccc2-c2nc3ccccc3nc21 ZINC000072118860 562723695 /nfs/dbraw/zinc/72/36/95/562723695.db2.gz PUUAAGVYFFSHLX-BHVANESWSA-N 0 0 554.646 7.751 1 30 KKEFRN CCOc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](OS(=O)O[C@H]4CC[C@H]5[C@@H]6CCc7cc(O)c(OCC)cc7[C@H]6CC[C@]45C)[C@@]3(C)CC[C@H]21 ZINC000072120302 562724006 /nfs/dbraw/zinc/72/40/06/562724006.db2.gz CPKUBQFXUVJGTN-RTZNAWPLSA-N 0 0 678.932 8.657 1 30 KKEFRN CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000072122174 562724541 /nfs/dbraw/zinc/72/45/41/562724541.db2.gz FYRASVZYPIAAJY-HFALMFSTSA-N 0 0 658.752 6.972 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000072123645 562724778 /nfs/dbraw/zinc/72/47/78/562724778.db2.gz VJRHIMINOJMJPN-PLCIKHDHSA-N 0 0 650.654 7.001 1 30 KKEFRN C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12 ZINC000072127677 562725771 /nfs/dbraw/zinc/72/57/71/562725771.db2.gz ZNYWUZSKWNOBHB-JGBIIJINSA-N 0 0 653.795 5.916 3 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)N3CCC[C@H]3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072129819 562726445 /nfs/dbraw/zinc/72/64/45/562726445.db2.gz DQYAHXZXBFLILT-JOYMYSFJSA-N 0 0 640.906 5.258 1 30 KKEFRN C=C1[C@@H](c2ccc(O)c(OC)c2)O[C@@H](c2ccc(O)c(OC)c2)[C@@]12CCC1=C(C2)[C@@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1 ZINC000072129864 562726529 /nfs/dbraw/zinc/72/65/29/562726529.db2.gz GVLSMMAPMUCRRO-OQZGELFMSA-N 0 0 680.750 7.892 1 30 KKEFRN COc1cccc(CNC(=O)c2cc3c(c(-c4cccc(-c5cccc(C#N)c5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000072136675 562728111 /nfs/dbraw/zinc/72/81/11/562728111.db2.gz ARPJWHDFQDPYLK-ZHUQPBLSSA-N 0 0 608.764 5.927 3 30 KKEFRN C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12 ZINC000072139791 562729043 /nfs/dbraw/zinc/72/90/43/562729043.db2.gz KZQNZIZSVKOIMQ-XITCCLNHSA-N 0 0 653.795 5.615 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1 ZINC000072151439 562730117 /nfs/dbraw/zinc/73/01/17/562730117.db2.gz BQEODKCONSISHP-GDLZYMKVSA-N 0 0 656.264 7.428 3 30 KKEFRN C[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000072172134 562730658 /nfs/dbraw/zinc/73/06/58/562730658.db2.gz LBKKQYHFQZZJHK-AKHBPGAASA-N 0 0 573.818 8.397 1 30 KKEFRN C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@H](c2c(Cl)cccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O ZINC000072176138 562731505 /nfs/dbraw/zinc/73/15/05/562731505.db2.gz NLDQONYTRWMXQZ-PJDFIQAESA-N 0 0 528.432 5.463 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NC(C)C ZINC000072176517 562731625 /nfs/dbraw/zinc/73/16/25/562731625.db2.gz UUVQASSLWMTEOY-KXVWPOOJSA-N 0 0 615.899 8.771 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)NC(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OCC ZINC000072176454 562731630 /nfs/dbraw/zinc/73/16/30/562731630.db2.gz BLPFFEXSKKRPLU-AZCOSPHZSA-N 0 0 553.828 7.591 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC(C)C ZINC000072178161 562731975 /nfs/dbraw/zinc/73/19/75/562731975.db2.gz OMOPVDOBROUJSU-VFQUAAKFSA-N 0 0 540.785 7.628 1 30 KKEFRN COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178646 562732106 /nfs/dbraw/zinc/73/21/06/562732106.db2.gz IHAPBQJLRADKHI-JHVZDVHPSA-N 0 0 637.693 5.266 1 30 KKEFRN COC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1 ZINC000072178975 562732192 /nfs/dbraw/zinc/73/21/92/562732192.db2.gz HHSLEJWIMLGHPA-HKBQPEDESA-N 0 0 530.628 5.514 1 30 KKEFRN Cc1cc(F)ccc1-c1cc([C@@H]2CNC(=O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073138553 562733398 /nfs/dbraw/zinc/73/33/98/562733398.db2.gz QBFWYYRMUQGGNR-PKTZIBPZSA-N 0 0 611.558 5.996 1 30 KKEFRN CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C#N)nc4)c4ccccc4)CC3)cn2)cc1 ZINC000073156025 562733789 /nfs/dbraw/zinc/73/37/89/562733789.db2.gz 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5.424 1 30 KKEFRN COS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C ZINC000084741861 562752199 /nfs/dbraw/zinc/75/21/99/562752199.db2.gz LZLJTMWLGXWJKP-FBMGVBCBSA-N 0 0 505.592 5.797 1 30 KKEFRN COc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1O ZINC000084757681 562752470 /nfs/dbraw/zinc/75/24/70/562752470.db2.gz ZVQNJIHWQWNIHJ-WXUKJITCSA-N 0 0 530.573 5.384 1 30 KKEFRN 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(CCCO)n2)C[C@H]1C ZINC000084758780 562752718 /nfs/dbraw/zinc/75/27/18/562752718.db2.gz QOROJGPZFLVAHW-MWTRTKDXSA-N 0 0 668.561 7.003 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CC)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCC ZINC000084858029 562753060 /nfs/dbraw/zinc/75/30/60/562753060.db2.gz PMLZZCIAZPGUKC-BCHVAGGOSA-N 0 0 571.840 5.294 1 30 KKEFRN C/C(=C\CCC#C/C=C/[C@H](C)[C@@H](O)/C(C)=C/CCc1cccc2ccccc21)C(=O)NCCOCCOCCOCCOCCOCCO ZINC000084858036 562753062 /nfs/dbraw/zinc/75/30/62/562753062.db2.gz HHSATNVJHDLBKQ-SYFHGLCNSA-N 0 0 679.895 5.193 1 30 KKEFRN CCCCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCCCC ZINC000095537939 562754451 /nfs/dbraw/zinc/75/44/51/562754451.db2.gz IAILJDSKTQELAZ-LQJZCPKCSA-N 0 0 831.986 7.079 1 30 KKEFRN CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O ZINC000095542230 562756565 /nfs/dbraw/zinc/75/65/65/562756565.db2.gz IBBVPEDTDGPJPH-DDFXXJDFSA-N 0 0 748.866 5.943 1 30 KKEFRN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCNC(=O)CN3C(=O)/C(=C/c4cc(OC)c(O)c(OC)c4)S/C3=N\c3ccccc3)C2=O)cc(OC)c1O ZINC000095542907 562756946 /nfs/dbraw/zinc/75/69/46/562756946.db2.gz AUYYLIJUJQKWFB-OVXGEIQXSA-N 0 0 809.923 6.547 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)C/C=C/COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@@]34C)[C@@H]2C1 ZINC000095544596 562757729 /nfs/dbraw/zinc/75/77/29/562757729.db2.gz WYIXHPOEAYMTEL-DQSVRIFJSA-N 0 0 807.019 7.531 1 30 KKEFRN CON=C1C2[C@H](c3ccccc3Br)N[C@H](c3ccccc3Br)C1[C@@H](c1ccccc1Br)N[C@H]2c1ccccc1Br ZINC000095544719 562757837 /nfs/dbraw/zinc/75/78/37/562757837.db2.gz ZTRAQXHWPSZDPD-IKTFRGFKSA-N 0 0 789.204 9.443 1 30 KKEFRN COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCCCCCC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000095548788 562759513 /nfs/dbraw/zinc/75/95/13/562759513.db2.gz ZXZCKOMNFHNRMA-UTXYAEEQSA-N 0 0 808.837 6.985 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccccc32)[C@@H](c2ccc([C@H]3c4c(ccc5ccccc54)OC(N)=C3C(=O)c3c[nH]c4ccccc43)cc2)c2c(ccc3ccccc32)O1 ZINC000095551668 562760369 /nfs/dbraw/zinc/76/03/69/562760369.db2.gz PZVFXQPYQNOPBX-COCZKOEFSA-N 0 0 754.846 10.111 1 30 KKEFRN COc1ccccc1NC(=O)C(CC(C(=O)Nc1ccccc1OC)=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000095551830 562760453 /nfs/dbraw/zinc/76/04/53/562760453.db2.gz 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ZINC000095562214 562763652 /nfs/dbraw/zinc/76/36/52/562763652.db2.gz CWZSROMDGMSQAC-UHFFFAOYSA-N 0 0 588.686 5.135 1 30 KKEFRN C#Cc1cccc(Nc2nc(Nc3ccc(Oc4ccc(C#N)cc4)cc3)nc3cc(OC)c(OC)cc32)c1 ZINC000095563947 562764091 /nfs/dbraw/zinc/76/40/91/562764091.db2.gz UYDFULFMTKZOQX-UHFFFAOYSA-N 0 0 513.557 6.779 1 30 KKEFRN C#CCN(C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H](OC(=O)Nc2cccs2)[C@H]1OC(=O)Nc1cccs1)S(=O)(=O)c1ccc(C)cc1 ZINC000095564819 562764457 /nfs/dbraw/zinc/76/44/57/562764457.db2.gz LOSQDKXYESZWLQ-JIWVNYOOSA-N 0 0 732.862 5.802 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095565118 562764572 /nfs/dbraw/zinc/76/45/72/562764572.db2.gz BSDKQUAJTWZZCI-NJHZRGNWSA-N 0 0 526.718 5.570 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095569505 562767508 /nfs/dbraw/zinc/76/75/08/562767508.db2.gz LPQXXTFWMKEMOX-GPNASLBKSA-N 0 0 556.744 5.782 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095570860 562768578 /nfs/dbraw/zinc/76/85/78/562768578.db2.gz OOPNAIKVUWRSLD-YDYNHKSESA-N 0 0 536.757 6.609 3 30 KKEFRN COc1cccc(C2=Cc3ccc(F)cc3[C@H](CC(C)=O)N2c2ccc(C#CC3(O)CCCCC3)cc2)c1 ZINC000095571138 562768818 /nfs/dbraw/zinc/76/88/18/562768818.db2.gz DENUJZIWCCULEN-YTTGMZPUSA-N 0 0 509.621 6.920 3 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCOCCOC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095572122 562769345 /nfs/dbraw/zinc/76/93/45/562769345.db2.gz PLFCYQVJDKWOJI-SBIVBMLESA-N 0 0 544.817 7.169 1 30 KKEFRN O=C(N[C@@H]1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095573571 562769706 /nfs/dbraw/zinc/76/97/06/562769706.db2.gz XJUOPIKMFWLXFK-OFNKIYASSA-N 0 0 561.885 6.304 1 30 KKEFRN O=C(C1=C(NCc2ccccc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095577627 562771023 /nfs/dbraw/zinc/77/10/23/562771023.db2.gz AOMKCWNJTKKWEM-MUUNZHRXSA-N 0 0 555.476 5.546 1 30 KKEFRN CCCCOC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O ZINC000095579610 562771603 /nfs/dbraw/zinc/77/16/03/562771603.db2.gz UMPLKFYNHBLQFR-DEOSSOPVSA-N 0 0 522.443 5.573 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCOC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095580388 562771853 /nfs/dbraw/zinc/77/18/53/562771853.db2.gz XFZZCGCLLJJJIG-SBIVBMLESA-N 0 0 544.817 7.780 1 30 KKEFRN N#Cc1cc(S(=O)(=O)[N-]c2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccn(C2CC[NH2+]CC2)n1 ZINC000095581322 562772129 /nfs/dbraw/zinc/77/21/29/562772129.db2.gz YPFAHLMMHHOSHC-UHFFFAOYSA-N 0 0 541.058 5.049 1 30 KKEFRN COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccc(C(=O)Nc4ccccc4)cc3nc2N2CCCCCC2)c1 ZINC000095585252 562773517 /nfs/dbraw/zinc/77/35/17/562773517.db2.gz TWKTZRQIKMITTE-SANMLTNESA-N 0 0 548.647 5.195 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C/c1cc3ccccc3nc1Cl)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000095585909 562773736 /nfs/dbraw/zinc/77/37/36/562773736.db2.gz CBFSBOJJZMTCKB-YWYORMDJSA-N 0 0 680.205 5.524 1 30 KKEFRN COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NO)cc1OC ZINC000095586748 562774125 /nfs/dbraw/zinc/77/41/25/562774125.db2.gz IVGTXCKCPLHTEJ-LKCJCFKCSA-N 0 0 583.637 5.535 1 30 KKEFRN C[C@@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 ZINC000095587126 562774229 /nfs/dbraw/zinc/77/42/29/562774229.db2.gz OINZOSRLDSTGHZ-JRDOKHADSA-N 0 0 512.646 6.522 1 30 KKEFRN C[C@@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](OC(=O)C(F)(F)F)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 ZINC000095588330 562774579 /nfs/dbraw/zinc/77/45/79/562774579.db2.gz KDAOSWAEUKEXNW-YFIZLVBDSA-N 0 0 504.545 5.770 1 30 KKEFRN C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(C[NH2+]CCC(=O)[O-])c(Br)c1 ZINC000095590321 562775195 /nfs/dbraw/zinc/77/51/95/562775195.db2.gz MKLBCKJXIOCLSN-VTNSRFBWSA-N 0 0 555.435 7.021 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095590814 562775410 /nfs/dbraw/zinc/77/54/10/562775410.db2.gz IDVSJILUJYQXRX-BHVANESWSA-N 0 0 518.760 7.977 1 30 KKEFRN COc1cc(C=CC(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000095591808 562775774 /nfs/dbraw/zinc/77/57/74/562775774.db2.gz LZQGAAAWDKHKEI-CTSIERMWSA-N 0 0 600.672 5.462 1 30 KKEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(C(=O)OC)c(=O)oc2c([C@H](C)CC)c1 ZINC000095595250 562776664 /nfs/dbraw/zinc/77/66/64/562776664.db2.gz VKPFIVLYJDCTDG-OYLFLEFRSA-N 0 0 521.610 5.260 1 30 KKEFRN CCOC(=O)c1cc2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc(C(C)(C)C)c2oc1=O ZINC000095596721 562777053 /nfs/dbraw/zinc/77/70/53/562777053.db2.gz QNPVRNGVCVENGN-HSZRJFAPSA-N 0 0 521.610 5.044 1 30 KKEFRN CN(C)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095597704 562777279 /nfs/dbraw/zinc/77/72/79/562777279.db2.gz JFSHMNWNAXBGLQ-UHFFFAOYSA-N 0 0 685.700 6.309 1 30 KKEFRN Cc1ccc2[nH]c(-c3ccccc3)c([C@@H]3C=C(c4ccccc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1 ZINC000095601396 562779597 /nfs/dbraw/zinc/77/95/97/562779597.db2.gz IKMLVIMZLIFWAC-NRFANRHFSA-N 0 0 537.579 6.246 1 30 KKEFRN N#Cc1ccc(Nc2cc(Oc3c(Br)cc(Br)cc3Br)c(=O)[nH]n2)cc1 ZINC000095605523 562781626 /nfs/dbraw/zinc/78/16/26/562781626.db2.gz WTQCOOZZIQGSRY-UHFFFAOYSA-N 0 0 540.997 5.465 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095606168 562781958 /nfs/dbraw/zinc/78/19/58/562781958.db2.gz ZXPMFEWALYTDGZ-KAJBXJKDSA-N 0 0 778.379 8.008 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)cc1 ZINC000095607623 562782906 /nfs/dbraw/zinc/78/29/06/562782906.db2.gz HXQIFGKUZQFMBG-LSRSCITESA-N 0 0 795.971 6.530 1 30 KKEFRN 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O=C1c2ccccc2C(=O)C(c2ccc(OC(F)(F)F)cc2)=C1NS(=O)(=O)c1ccc(Br)cc1 ZINC000169304569 562853345 /nfs/dbraw/zinc/85/33/45/562853345.db2.gz WZLNKTNMZANYDC-UHFFFAOYSA-N 0 0 552.324 5.117 1 30 KKEFRN COc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC ZINC000169306879 562853653 /nfs/dbraw/zinc/85/36/53/562853653.db2.gz CGPZKBGXLSYETP-PHEQNACWSA-N 0 0 518.562 5.530 1 30 KKEFRN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN(c1ccccc1)c1ccccc1 ZINC000169307357 562853783 /nfs/dbraw/zinc/85/37/83/562853783.db2.gz MNVIGMILGRGUTB-DXOVYYMISA-N 0 0 505.643 6.490 1 30 KKEFRN C=C1C(=O)C(CCCCCCCCCCn2cc(C[C@H](O)COCCOC[C@@H](O)Cc3ccc(-c4ccccc4)cc3)nn2)=C(C)C(=O)C1OC ZINC000169308012 562853998 /nfs/dbraw/zinc/85/39/98/562853998.db2.gz HPMZUBGKMTYLRT-BCRBLDSWSA-N 0 0 701.905 6.385 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169309763 562854476 /nfs/dbraw/zinc/85/44/76/562854476.db2.gz XLLASIUDZULXQN-MUUNZHRXSA-N 0 0 597.119 6.000 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309967 562854585 /nfs/dbraw/zinc/85/45/85/562854585.db2.gz FNGXBGVKCLKUCT-ZNTNEXAZSA-N 0 0 654.598 9.102 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl ZINC000169310638 562854878 /nfs/dbraw/zinc/85/48/78/562854878.db2.gz HQVZBHPMKHSRBE-QHCPKHFHSA-N 0 0 538.435 5.227 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000169310644 562854881 /nfs/dbraw/zinc/85/48/81/562854881.db2.gz PKTZZIDFUAYFJQ-RUZDIDTESA-N 0 0 546.071 5.518 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl ZINC000169310639 562854892 /nfs/dbraw/zinc/85/48/92/562854892.db2.gz HQVZBHPMKHSRBE-HSZRJFAPSA-N 0 0 538.435 5.227 1 30 KKEFRN O=C(N[C@@H](CS)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1 ZINC000169312879 562855492 /nfs/dbraw/zinc/85/54/92/562855492.db2.gz RXEHLVZAXWTYLH-CGOMHOPZSA-N 0 0 594.753 5.215 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Br)c7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@H]85)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O ZINC000169315081 562855784 /nfs/dbraw/zinc/85/57/84/562855784.db2.gz NTMDOTJQNLEILM-CSLQWMMHSA-N 0 0 662.665 6.667 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5c6c7c(cc(Cl)c8c7[C@@]7(O)[C@H](C[C@H]7C(C)(C)O[C@H]6[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O)C(=C)C8)n5C ZINC000169315074 562855793 /nfs/dbraw/zinc/85/57/93/562855793.db2.gz KDBPDYMWGJOSSJ-FKAAWEQXSA-N 0 0 648.240 5.672 1 30 KKEFRN CCCS[C@]12C[C@H](OC(=O)N1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)CC(=O)N(C)c1cc(cc(OC)c1Cl)C/C(C)=C/C=C/[C@H]2OC ZINC000169317863 562856040 /nfs/dbraw/zinc/85/60/40/562856040.db2.gz GIQXKYGLJXXXMZ-ZHYURLNGSA-N 0 0 778.409 6.321 1 30 KKEFRN CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(O)O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000169321539 562856669 /nfs/dbraw/zinc/85/66/69/562856669.db2.gz GVKJJCDBVLULSL-QNQJOHRQSA-N 0 0 518.635 5.318 1 30 KKEFRN Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(=O)c2ccccc2nc1/C=C/c1c(Cl)cccc1Cl ZINC000169321508 562856687 /nfs/dbraw/zinc/85/66/87/562856687.db2.gz LTYLRIURPVLIDI-XUTLUUPISA-N 0 0 563.528 8.869 1 30 KKEFRN COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169324015 562857291 /nfs/dbraw/zinc/85/72/91/562857291.db2.gz CCLYTAJMJIGULE-KEIPNQJHSA-N 0 0 578.666 5.241 1 30 KKEFRN N#CCCSC1=N[C@@H](c2cc3cc(Cl)ccc3nc2Cl)C=C(c2cccc(Br)c2)N1 ZINC000169325568 562857606 /nfs/dbraw/zinc/85/76/06/562857606.db2.gz SROBMDCEORNGMR-HXUWFJFHSA-N 0 0 518.267 6.992 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000169332430 562859171 /nfs/dbraw/zinc/85/91/71/562859171.db2.gz CRXITHOCPMTJCC-RJLHISGBSA-N 0 0 575.834 8.333 1 30 KKEFRN CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3cccc4ccccc43)O2)c(=O)[nH]c1=O ZINC000169336368 562859842 /nfs/dbraw/zinc/85/98/42/562859842.db2.gz GZBMRCXUKGNGSK-WOPAPBEVSA-N 0 0 774.808 5.092 1 30 KKEFRN N#Cc1c(-c2ccccc2C(F)(F)F)nc2ccccc2c1NCc1ccc(-c2ccnc(C(F)(F)F)c2)cc1 ZINC000169340190 562860590 /nfs/dbraw/zinc/86/05/90/562860590.db2.gz PMXQDESJFDBYBN-UHFFFAOYSA-N 0 0 548.490 8.485 1 30 KKEFRN C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCN(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000169343029 562861064 /nfs/dbraw/zinc/86/10/64/562861064.db2.gz YOJCVPBBKDHYQI-XCZPVHLTSA-N 0 0 620.396 7.449 1 30 KKEFRN C=C1CCC[C@@H]2N(C(=O)c3ccc(Cl)cc3)c3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000169343026 562861086 /nfs/dbraw/zinc/86/10/86/562861086.db2.gz KLBGNZHWJHGKFJ-XCZPVHLTSA-N 0 0 620.396 7.131 1 30 KKEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1 ZINC000169344503 562861368 /nfs/dbraw/zinc/86/13/68/562861368.db2.gz ROTBJYKPNLYFIC-ZZUYEWEESA-N 0 0 619.762 5.317 1 30 KKEFRN CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCC ZINC000169344735 562861434 /nfs/dbraw/zinc/86/14/34/562861434.db2.gz KACDKNLMUUMVDN-XVVVQISBSA-N 0 0 579.779 5.600 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000169344730 562861437 /nfs/dbraw/zinc/86/14/37/562861437.db2.gz WLKYNBCOIMXVRE-VFKOLLTISA-N 0 0 565.796 5.810 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)c1ccc2c(c1)ccc1ccccc1c2=O ZINC000169347072 562861903 /nfs/dbraw/zinc/86/19/03/562861903.db2.gz JCWWWCRZZLTDQX-WJOKGBTCSA-N 0 0 558.847 11.042 1 30 KKEFRN N#Cc1ccc(CO[C@H](COCc2ccccc2)[C@H](O)[C@H](O)[C@H](COCc2ccccc2)OCc2ccc(C#N)cc2)cc1 ZINC000169347728 562862059 /nfs/dbraw/zinc/86/20/59/562862059.db2.gz OPTZMELVXZCJIX-IYMPVJEUSA-N 0 0 592.692 5.056 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H]2C[C@@H](c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169347876 562862091 /nfs/dbraw/zinc/86/20/91/562862091.db2.gz HLCMPDUQSNESOJ-BTGGSNCQSA-N 0 0 621.615 9.860 1 30 KKEFRN C=CCOC(=O)N1CCC(C(=O)NCc2ccccc2)(N(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 ZINC000169348489 562862294 /nfs/dbraw/zinc/86/22/94/562862294.db2.gz ZLXZXLYKUZRLMG-YTTGMZPUSA-N 0 0 654.808 5.625 1 30 KKEFRN CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=S)N1 ZINC000169349030 562862418 /nfs/dbraw/zinc/86/24/18/562862418.db2.gz BQIVJOPYYORORN-NRFANRHFSA-N 0 0 530.524 5.193 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H](N)CC(C)C)CC[C@@]34C)[C@@H]2C1 ZINC000169349370 562862475 /nfs/dbraw/zinc/86/24/75/562862475.db2.gz BABHCBMSWBBWGB-WDIPUWLYSA-N 0 0 597.881 7.425 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O)c1ccccc1 ZINC000169349437 562862512 /nfs/dbraw/zinc/86/25/12/562862512.db2.gz UIDYYYMYPYUWNE-KEEVHDRGSA-N 0 0 637.471 8.178 1 30 KKEFRN CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C#N)c(C(F)(F)F)c5)CC4)cc3F)n2)c1 ZINC000169349452 562862545 /nfs/dbraw/zinc/86/25/45/562862545.db2.gz KNISMHTZOLRFJC-UHFFFAOYSA-N 0 0 668.629 5.944 1 30 KKEFRN CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1)OC(C)=O ZINC000169350550 562862797 /nfs/dbraw/zinc/86/27/97/562862797.db2.gz JUDSGWKIMNPKNH-HLCMLFPZSA-N 0 0 570.808 5.665 1 30 KKEFRN N#Cc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1C(F)(F)F ZINC000169350850 562862924 /nfs/dbraw/zinc/86/29/24/562862924.db2.gz NNDUMCQTSSIAEC-UHFFFAOYSA-N 0 0 594.500 6.539 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2CC1(C)C ZINC000169359241 562864040 /nfs/dbraw/zinc/86/40/40/562864040.db2.gz RNGVHSVFPINIAC-MEWLEPLESA-N 0 0 700.957 8.042 1 30 KKEFRN Cn1c2cc(N3CCC[C@@H](C(F)(F)F)C3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)C(C)(C)F)c1Cl ZINC000169701029 562867914 /nfs/dbraw/zinc/86/79/14/562867914.db2.gz TYGXHXLXIHUINX-MRXNPFEDSA-N 0 0 699.499 7.449 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)Nc3cccc(C(F)(F)F)n3)cc2nc1Nc1c(Cl)ccc(CNC(=O)[C@@](C)(O)C(F)(F)F)c1Cl ZINC000169701061 562867968 /nfs/dbraw/zinc/86/79/68/562867968.db2.gz BTLVQUYIPQFVCM-GDLZYMKVSA-N 0 0 800.510 7.998 1 30 KKEFRN COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cc(Br)cs1 ZINC000169704805 562869142 /nfs/dbraw/zinc/86/91/42/562869142.db2.gz IAADKQCLTGGUIA-UHFFFAOYSA-N 0 0 505.397 6.072 1 30 KKEFRN COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705405 562869346 /nfs/dbraw/zinc/86/93/46/562869346.db2.gz WJPIXIHKBIGAJF-AREMUKBSSA-N 0 0 531.443 7.376 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705561 562869467 /nfs/dbraw/zinc/86/94/67/562869467.db2.gz DMPHYLLCQIYWRV-SANMLTNESA-N 0 0 546.458 6.966 1 30 KKEFRN COc1ncc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705608 562869518 /nfs/dbraw/zinc/86/95/18/562869518.db2.gz RZQOJXJIASBDHI-SANMLTNESA-N 0 0 537.023 6.184 1 30 KKEFRN COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 ZINC000169705693 562869591 /nfs/dbraw/zinc/86/95/91/562869591.db2.gz MOLXVXMZBSTFPY-XMMPIXPASA-N 0 0 543.027 5.830 1 30 KKEFRN C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)[C@]3(c4ncc(Br)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F ZINC000169705932 562869796 /nfs/dbraw/zinc/86/97/96/562869796.db2.gz ZLUMYEPDTRVKBR-WPGLWNKOSA-N 0 0 823.060 5.418 1 30 KKEFRN C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(C(=O)OC(C)(C)C)C3)C2)c(Cl)c1)C(F)(F)F ZINC000169705935 562869809 /nfs/dbraw/zinc/86/98/09/562869809.db2.gz ISMUQAIURWHJMU-WGGBDISSSA-N 0 0 823.060 5.070 1 30 KKEFRN COC(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3[C@@H]3CC[C@H]4[C@@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)OC(=O)N34)c(OC)cc2F)c(C)c1 ZINC000169709032 562870315 /nfs/dbraw/zinc/87/03/15/562870315.db2.gz QCZYYBNFUYYLJQ-LHHUKBANSA-N 0 0 755.605 10.717 1 30 KKEFRN COc1ccc(Cl)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709040 562870316 /nfs/dbraw/zinc/87/03/16/562870316.db2.gz KQDWOMLTQNPVNJ-WPFOTENUSA-N 0 0 623.899 9.469 1 30 KKEFRN Cc1cscc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709050 562870324 /nfs/dbraw/zinc/87/03/24/562870324.db2.gz YKTBXPOQRMXCDJ-FDFHNCONSA-N 0 0 579.484 9.177 1 30 KKEFRN O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CC[C@@H](c3cc(C(F)(F)F)ccc3C3=CCCCC3)N12 ZINC000169709043 562870330 /nfs/dbraw/zinc/87/03/30/562870330.db2.gz BPYRWHQQHBWKAQ-RJGXRXQPSA-N 0 0 563.460 9.097 1 30 KKEFRN Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(C)nn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C ZINC000169710227 562870534 /nfs/dbraw/zinc/87/05/34/562870534.db2.gz OMDWVRKVNSDAJJ-IBGZPJMESA-N 0 0 554.601 5.008 1 30 KKEFRN Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(Cl)nn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1CCc1ccccc1 ZINC000169710255 562870567 /nfs/dbraw/zinc/87/05/67/562870567.db2.gz 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ZINC000299846962 562889781 /nfs/dbraw/zinc/88/97/81/562889781.db2.gz BDJHNEWIQASWSP-AEDKPJCXSA-N 0 0 526.728 8.007 1 30 KKEFRN C=C1[C@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[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 ZINC000299848381 562890227 /nfs/dbraw/zinc/89/02/27/562890227.db2.gz MIJTXBNFQDJTPL-XIBBEFHOSA-N 0 0 650.765 5.687 1 30 KKEFRN Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(Cl)cc3Cl)CC2)n1 ZINC000299850183 562890594 /nfs/dbraw/zinc/89/05/94/562890594.db2.gz BBNIDTBTYHLFCB-UHFFFAOYSA-N 0 0 525.440 5.579 1 30 KKEFRN C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)Cc5ccccc5)[C@@H]4[C@H]1OC(=O)Cc1ccccc1)C(=O)[C@H]3C)C2(C)C ZINC000299852750 562890989 /nfs/dbraw/zinc/89/09/89/562890989.db2.gz WZCLNLLXUVGLBQ-SSYBCRHQSA-N 0 0 570.726 5.916 1 30 KKEFRN CC(/C=C/C=C\[C@@H](O)C=CC1O[C@@H](C)C(=O)C(C)C1=O)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc1ccccc1 ZINC000299854618 562891441 /nfs/dbraw/zinc/89/14/41/562891441.db2.gz AOVUCKZOJAFJDY-GVVDBTDCSA-N 0 0 506.683 6.322 1 30 KKEFRN CC1(C)CCc2cc(C(=O)/C=C/c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3)c(O)cc2O1 ZINC000299855116 562891621 /nfs/dbraw/zinc/89/16/21/562891621.db2.gz BAXAEEVOBVWJOP-LFYBBSHMSA-N 0 0 560.448 6.314 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 ZINC000299857604 562892296 /nfs/dbraw/zinc/89/22/96/562892296.db2.gz FPNMARGEMMGCRD-NBCKLLQOSA-N 0 0 604.577 8.373 1 30 KKEFRN O=C(CCCCCCC(=O)N1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO ZINC000299859512 562892743 /nfs/dbraw/zinc/89/27/43/562892743.db2.gz IBBQKUCOAKLFSA-AATRIKPKSA-N 0 0 529.641 5.148 1 30 KKEFRN CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@H](CCC(=O)N(C)OC(=O)C(C)(C)C)c1ccc(F)c(F)c1 ZINC000299860025 562892849 /nfs/dbraw/zinc/89/28/49/562892849.db2.gz GIHCRZFGZIRWHO-OAQYLSRUSA-N 0 0 625.555 6.013 1 30 KKEFRN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc2[nH]c3ccc(N=C4N(C(=O)OC(C)(C)C)CCN4C(=O)OC(C)(C)C)cc3c(=O)c2c1 ZINC000299860666 562893005 /nfs/dbraw/zinc/89/30/05/562893005.db2.gz JOANGCGJWKNRFO-UHFFFAOYSA-N 0 0 761.877 8.044 1 30 KKEFRN C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1N(C(C)=O)c1ccc(-c3ccc(C#N)cc3)cc12 ZINC000299862364 562893558 /nfs/dbraw/zinc/89/35/58/562893558.db2.gz JNTHEWUATXZJFO-HJDLPQOGSA-N 0 0 569.665 5.626 1 30 KKEFRN Brc1ccc(-c2nc3sc(-c4ccc(I)cc4)nn3c2/C=N/C2CCCCC2)cc1 ZINC000299862490 562893620 /nfs/dbraw/zinc/89/36/20/562893620.db2.gz NDBMPHMMZDUJDN-VULFUBBASA-N 0 0 591.316 7.244 1 30 KKEFRN CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)[C@H](C)c5ccc(CC(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299862766 562893645 /nfs/dbraw/zinc/89/36/45/562893645.db2.gz NXAMAVYGLIJIMF-XAPNQXSYSA-N 0 0 516.722 7.168 1 30 KKEFRN CCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1 ZINC000299863855 562893958 /nfs/dbraw/zinc/89/39/58/562893958.db2.gz LRUHRKCZDOABCX-MEIHLTSWSA-N 0 0 517.614 6.252 1 30 KKEFRN COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4ccc5c(c4O)CCC(C)(C)O5)cc3)nn2)c([N+](=O)[O-])c1 ZINC000299866086 562894606 /nfs/dbraw/zinc/89/46/06/562894606.db2.gz VEVUZNADWUOGTN-WUXMJOGZSA-N 0 0 556.575 5.468 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccc(C(=O)OCC)cc2)C(=O)/C(=C/c2ccc(C(=O)OCC)cc2)C1 ZINC000299866460 562894670 /nfs/dbraw/zinc/89/46/70/562894670.db2.gz VTYMROVRRMMYAU-JRXDEDDOSA-N 0 0 685.946 10.180 1 30 KKEFRN CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)cc2)cc1 ZINC000299866650 562894688 /nfs/dbraw/zinc/89/46/88/562894688.db2.gz PHOBUNUTGKZTAX-FQHZWJPGSA-N 0 0 574.802 10.075 1 30 KKEFRN COc1ccc(C2=NN(c3ccc(C#N)cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 ZINC000299866750 562894741 /nfs/dbraw/zinc/89/47/41/562894741.db2.gz WQBXKJBDKSZQRZ-VWLOTQADSA-N 0 0 525.605 6.133 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2cc(C/C=C(/C)CCC=C(C)C)c(OC)c(CC=C(C)C)c2OC)cc1 ZINC000299867216 562894812 /nfs/dbraw/zinc/89/48/12/562894812.db2.gz PXVPGRZIEUKURI-HBDPLGSCSA-N 0 0 502.695 8.352 1 30 KKEFRN O=C(/C=C/c1ccccc1)c1ccc(OCC(=O)NCCCCNc2ccnc3cc(Cl)ccc32)cc1 ZINC000299868258 562895043 /nfs/dbraw/zinc/89/50/43/562895043.db2.gz ZLUNEAOVVNOYNU-OVCLIPMQSA-N 0 0 514.025 6.172 1 30 KKEFRN CCOC(=O)ON(C)C(=O)CC[C@@H](c1ccc(F)c(F)c1)P(=O)(OCOC(=O)OC(C)(C)C)OCOC(=O)OC(C)(C)C ZINC000299868917 562895213 /nfs/dbraw/zinc/89/52/13/562895213.db2.gz SROBBNMEXQVICW-FQEVSTJZSA-N 0 0 641.554 6.377 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)OC(C)(C)C)C1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000299869835 562895401 /nfs/dbraw/zinc/89/54/01/562895401.db2.gz VKVBESYYODLWDZ-JOCHJYFZSA-N 0 0 575.647 5.443 1 30 KKEFRN CCNC(=O)ON(C)C(=O)CO[C@H](c1ccc(F)c(F)c1)P(=O)(OCOC(=O)OC(C)(C)C)OCOC(=O)OC(C)(C)C ZINC000299870049 562895423 /nfs/dbraw/zinc/89/54/23/562895423.db2.gz VTSLTGMEVIPUHE-FQEVSTJZSA-N 0 0 642.542 5.144 1 30 KKEFRN CCCCCCCCCCCCCCCC[NH+]=C1C=CC(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)=CC1 ZINC000377847125 562896368 /nfs/dbraw/zinc/89/63/68/562896368.db2.gz RUIGCPFEGJUYSX-UHFFFAOYSA-N 0 0 514.776 8.091 1 30 KKEFRN CC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2/S/C(=N/c3nc(-c4c(C)n(C)n(-c5ccccc5)c4=O)cs3)N(c3ccccc3)C2=O)S1 ZINC000473082181 562896676 /nfs/dbraw/zinc/89/66/76/562896676.db2.gz GJATTYIBXSDFJA-GKYNQKTQSA-N 0 0 698.255 7.354 1 30 KKEFRN C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccc(N(C)C)cc3)[C@H]3[C@@H](OC(=O)c4ccc(N(C)C)cc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C ZINC000473082054 562896688 /nfs/dbraw/zinc/89/66/88/562896688.db2.gz FWWJARGEAXJHRC-GCNLYCFGSA-N 0 0 644.809 5.307 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(OC)c2)ccc1O ZINC000473083442 562896809 /nfs/dbraw/zinc/89/68/09/562896809.db2.gz BRJCOXIEKVMUFB-AHKJTHGLSA-N 0 0 556.655 6.572 1 30 KKEFRN CCOC(=O)Cn1cc(COC2=C[C@@]3(C)C(=CC2=O)C=C[C@H]2[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]23)nn1 ZINC000473086050 562897029 /nfs/dbraw/zinc/89/70/29/562897029.db2.gz AOIHVQZPCAPMNI-DSEZQGOLSA-N 0 0 591.749 5.173 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC(=O)Nc3cccc4ccccc43)c(OC)c2)ccc1OCC(=O)Nc1cccc2ccccc21 ZINC000473087667 562897232 /nfs/dbraw/zinc/89/72/32/562897232.db2.gz LKSMJMKTPYQMFV-UJVIJXTRSA-N 0 0 734.805 8.783 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC(=O)N(C)c3ccccc3)c(OC)c2)ccc1OCC(=O)N(C)c1ccccc1 ZINC000473089542 562897442 /nfs/dbraw/zinc/89/74/42/562897442.db2.gz RNGSMDGNEKEHAV-XMZJFRRESA-N 0 0 662.739 6.525 1 30 KKEFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C=CC5=CC(=O)C(OCc6cn(CC(=O)c7ccc(O)cc7)nn6)=C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000473090251 562897500 /nfs/dbraw/zinc/89/75/00/562897500.db2.gz NMZJVHZZSVTWAJ-XSBCUMRRSA-N 0 0 639.793 6.199 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccccc1Br ZINC000473103994 562898134 /nfs/dbraw/zinc/89/81/34/562898134.db2.gz NQPORZSQDFTWEL-FBEBWZCGSA-N 0 0 510.384 6.130 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000473117432 562899179 /nfs/dbraw/zinc/89/91/79/562899179.db2.gz ZGQHZEDUFBEHQX-UHFFFAOYSA-N 0 0 659.830 6.025 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5ccc(C(=O)/C=C/c6ccccc6)cc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000473119861 562899319 /nfs/dbraw/zinc/89/93/19/562899319.db2.gz MUSYCZNVNWZPEF-PIPIHRDNSA-N 0 0 701.732 6.032 1 30 KKEFRN Cn1cc2c(nc(=NC(=Nc3cccc(Cl)c3)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)[nH]1 ZINC000473121884 562899462 /nfs/dbraw/zinc/89/94/62/562899462.db2.gz IBFLFWYWQYIYRS-UHFFFAOYSA-N 0 0 518.368 5.211 1 30 KKEFRN C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cc(C[C@H]3COc4cc(OC)c(OC)c(OC)c4C3=O)ccc2OC)cc1 ZINC000473123229 562899576 /nfs/dbraw/zinc/89/95/76/562899576.db2.gz LJIAHEODRJGOMW-IGKIAQTJSA-N 0 0 676.763 5.794 1 30 KKEFRN CS(=O)(=O)O[C@H]1CCCN(C(=O)CCn2cc(-c3cnc(N)c4c(-c5ccc(Oc6ccccc6)cc5)csc43)cn2)C1 ZINC000473124904 562899678 /nfs/dbraw/zinc/89/96/78/562899678.db2.gz XPADIUFBPVAQAA-VWLOTQADSA-N 0 0 617.753 5.389 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5ccc(C(=O)/C=C/c6ccccc6F)cc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000473126128 562899718 /nfs/dbraw/zinc/89/97/18/562899718.db2.gz ZDJNVUVVEYHBCR-NRIQEFPTSA-N 0 0 719.722 6.171 1 30 KKEFRN CCCCCC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000473131316 562900113 /nfs/dbraw/zinc/90/01/13/562900113.db2.gz ONHJVOVFAJTQMC-FCHUYYIVSA-N 0 0 678.863 8.207 1 30 KKEFRN COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)c(Cl)c4)n3)c2C#N)cc1 ZINC000473134414 562900503 /nfs/dbraw/zinc/90/05/03/562900503.db2.gz CBPHXHYFYWNXSM-UHFFFAOYSA-N 0 0 524.458 6.805 1 30 KKEFRN CCCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2c3nc4cc(C(=O)N(CCC(=O)OCC)c5ccccc5)ccc4n3CCN2C(=O)OCCCCCC)cc1 ZINC000473154477 562902185 /nfs/dbraw/zinc/90/21/85/562902185.db2.gz HXLISQRZGORIBO-KXQOOQHDSA-N 0 0 780.967 8.375 1 30 KKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000473155263 562902370 /nfs/dbraw/zinc/90/23/70/562902370.db2.gz QXNQIVMVRQLRQV-NAPAHEDJSA-N 0 0 523.624 8.050 1 30 KKEFRN Cc1[nH]c2ccccc2c1/C=N/Nc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 ZINC000473171758 562903268 /nfs/dbraw/zinc/90/32/68/562903268.db2.gz VNVHRRADJGUZFP-YCPBAFNGSA-N 0 0 558.255 6.677 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000473169977 562903155 /nfs/dbraw/zinc/90/31/55/562903155.db2.gz PCGAWDLBKWHHQA-GNLSCRKMSA-N 0 0 596.918 8.719 1 30 KKEFRN CCn1cc(/C=N/Nc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)c2ccccc21 ZINC000473170118 562903197 /nfs/dbraw/zinc/90/31/97/562903197.db2.gz QBHVLBIJPNNWLV-NSKAYECMSA-N 0 0 572.282 6.862 1 30 KKEFRN O=S(=O)(c1ccc(C2C=C3C(=Nc4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@H]3S2)cc1)N1CCOCC1 ZINC000474609655 562905591 /nfs/dbraw/zinc/90/55/91/562905591.db2.gz SBLVRPLGGUNEMO-GIGWZHCTSA-N 0 0 595.146 5.332 1 30 KKEFRN CCOC(=O)c1sc(N(Cc2cn(Cc3ccc(C#N)cc3)cn2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653696903 562907035 /nfs/dbraw/zinc/90/70/35/562907035.db2.gz YWCUUZWIODXZPK-UHFFFAOYSA-N 0 0 602.116 7.175 1 30 KKEFRN N#CCCCn1cnc2c1c(Br)c(Br)c(Br)c2Br ZINC000653699632 562907251 /nfs/dbraw/zinc/90/72/51/562907251.db2.gz UPFAXCNCYAXIHZ-UHFFFAOYSA-N 0 0 500.814 5.390 1 30 KKEFRN CCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C ZINC000653700841 562907415 /nfs/dbraw/zinc/90/74/15/562907415.db2.gz VKZTXNRDKCNXMT-FZNHDDJXSA-N 0 0 698.920 9.913 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc5ccccc5c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653703167 562907533 /nfs/dbraw/zinc/90/75/33/562907533.db2.gz FASARLDSLOBVLY-DZZICNMRSA-N 0 0 663.947 9.482 1 30 KKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c1 ZINC000653704209 562907683 /nfs/dbraw/zinc/90/76/83/562907683.db2.gz QSOLQFIIGRYZSM-UHFFFAOYSA-N 0 0 544.478 8.715 1 30 KKEFRN O=C(C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)C=Cc1ccc(OCc2cc(F)cc(F)c2)cc1 ZINC000653706331 562907841 /nfs/dbraw/zinc/90/78/41/562907841.db2.gz NELFPAAIIPLLNO-IPARUQOGSA-N 0 0 560.543 8.139 1 30 KKEFRN COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCOC ZINC000653707856 562907919 /nfs/dbraw/zinc/90/79/19/562907919.db2.gz YYNURGNEOVXFOP-UHFFFAOYSA-N 0 0 571.678 5.450 1 30 KKEFRN C=CCc1ccc(OC(=O)c2ccccc2Nc2cccc(C)c2C)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2Nc2cccc(C)c2C)c1 ZINC000653713141 562908245 /nfs/dbraw/zinc/90/82/45/562908245.db2.gz GDMXQGXPHJWZFP-UHFFFAOYSA-N 0 0 712.890 11.970 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(C)(C)[NH3+])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653735441 562909593 /nfs/dbraw/zinc/90/95/93/562909593.db2.gz FTTYDULPAWBTOO-KXVYAZENSA-N 0 0 628.942 8.889 1 30 KKEFRN CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)C/N=C(/Cc1ccc(OC)cc1)NS(=O)(=O)c1ccc(C)cc1 ZINC000653737418 562909762 /nfs/dbraw/zinc/90/97/62/562909762.db2.gz UVJJIBMNHTVFTD-FAIXQHPJSA-N 0 0 734.831 5.130 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653791845 562912699 /nfs/dbraw/zinc/91/26/99/562912699.db2.gz DJPSCLUKKGKVCV-YTARCRSOSA-N 0 0 601.828 8.988 1 30 KKEFRN CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)Cc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653796700 562913191 /nfs/dbraw/zinc/91/31/91/562913191.db2.gz VSZUAPYSZPDEHJ-UHFFFAOYSA-N 0 0 697.224 7.557 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2c(Cl)cccc2Cl)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653799595 562913295 /nfs/dbraw/zinc/91/32/95/562913295.db2.gz NFHGNYFEGNXNEB-YHWJPFLOSA-N 0 0 625.721 10.386 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653803669 562913555 /nfs/dbraw/zinc/91/35/55/562913555.db2.gz HNVILBMCYXQRKY-QKIHDVQNSA-N 0 0 692.825 11.117 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000653810971 562913835 /nfs/dbraw/zinc/91/38/35/562913835.db2.gz TVCDGSCJNMFEIA-VBOIQYEBSA-N 0 0 633.722 7.630 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@H]21)[C@H](OC)O[C@H]3OC ZINC000653811111 562913858 /nfs/dbraw/zinc/91/38/58/562913858.db2.gz MEUTWFGYPNWBMX-HXVPHKPQSA-N 0 0 610.744 5.476 1 30 KKEFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(C#N)cc2)N(c2ccccc2)[C@H]1c1cccnc1 ZINC000653812723 562913864 /nfs/dbraw/zinc/91/38/64/562913864.db2.gz TUOFUHMQQPCTOG-VEEOACQBSA-N 0 0 500.602 6.575 1 30 KKEFRN COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc43)c2)c1 ZINC000653831283 562914589 /nfs/dbraw/zinc/91/45/89/562914589.db2.gz CFJBJAIYLSCHNF-JQIJEIRASA-N 0 0 517.585 6.962 1 30 KKEFRN COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCCCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1 ZINC000653842885 562914999 /nfs/dbraw/zinc/91/49/99/562914999.db2.gz XIFUJQHGYFKUDF-NLEMEUKFSA-N 0 0 607.663 6.136 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1 ZINC000653845423 562915158 /nfs/dbraw/zinc/91/51/58/562915158.db2.gz WDOLFMHGTONYNE-RWPWKDLBSA-N 0 0 621.690 6.526 1 30 KKEFRN COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1 ZINC000653852901 562915636 /nfs/dbraw/zinc/91/56/36/562915636.db2.gz FYVVURUFXBURBP-KFWRFBQVSA-N 0 0 579.609 5.355 1 30 KKEFRN CCOC(=O)c1c(N)n(/N=C(\C)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1/C=C/c1ccccc1 ZINC000653857022 562915761 /nfs/dbraw/zinc/91/57/61/562915761.db2.gz MDRKYWKUUZLJLU-JOGNARDGSA-N 0 0 616.099 5.376 1 30 KKEFRN CCCCCCCCCCCCn1c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)c(Cl)nc1CCCC ZINC000653861119 562915969 /nfs/dbraw/zinc/91/59/69/562915969.db2.gz YVZATAVTBNUBII-DZTJYMNTSA-N 0 0 634.265 8.420 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2ccccc2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F ZINC000653861797 562916039 /nfs/dbraw/zinc/91/60/39/562916039.db2.gz LZIJFQJCEGAHOK-PKTZIBPZSA-N 0 0 565.432 6.756 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(F)c21)C(F)(F)F ZINC000653874640 562916570 /nfs/dbraw/zinc/91/65/70/562916570.db2.gz VVJZUUVHHNETFJ-FYYLOGMGSA-N 0 0 583.422 6.895 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653894800 562917285 /nfs/dbraw/zinc/91/72/85/562917285.db2.gz LPLRIZKFUQJGQY-DHIUTWEWSA-N 0 0 549.433 6.876 1 30 KKEFRN Cc1csc(C[C@@]2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3c2cccc3F)n1 ZINC000653901692 562917542 /nfs/dbraw/zinc/91/75/42/562917542.db2.gz DHVMIAUSUUVJFV-NQIIRXRSSA-N 0 0 520.470 5.761 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000653914377 562917812 /nfs/dbraw/zinc/91/78/12/562917812.db2.gz NGTLISZUSQPXJD-DPNNOFEESA-N 0 0 601.063 5.456 1 30 KKEFRN C[C@H](CCCc1ccccc1)CCC[C@]12[C@H](O)CCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542050 565140117 /nfs/dbraw/zinc/14/01/17/565140117.db2.gz AFOIXRWRPZTMIL-GKOFACGKSA-N 0 0 604.828 6.713 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc2c(c1)O[C@@H]1C[C@@H](CO)CC[C@@H]1CC#CO2)O3 ZINC000085568530 565143548 /nfs/dbraw/zinc/14/35/48/565143548.db2.gz MCNSEMVXUQXOOE-CLNJRAIKSA-N 0 0 680.882 8.423 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)C2CCC(CC2)[C@@H]31 ZINC000085593971 565150642 /nfs/dbraw/zinc/15/06/42/565150642.db2.gz LVPJBFHTMFBIFH-XWOMWQNVSA-N 0 0 638.721 5.185 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CC1(c2cc(N)nc(-c4ccnc(N)c4)c2)CCCC1)C3 ZINC000085594012 565150749 /nfs/dbraw/zinc/15/07/49/565150749.db2.gz FCSVOUPYRXFWDB-NCXXJVAISA-N 0 0 626.710 5.113 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(ccc(O)c3CC#COC3(CC(=O)CC2)CCC(CCCCc2cccc(NC[C@H](C)O)c2)CC3)c1 ZINC000085596034 565154027 /nfs/dbraw/zinc/15/40/27/565154027.db2.gz CYFSMJTXIYVQMD-BDGUCTRLSA-N 0 0 689.893 8.693 1 30 biogenic,in-vitro KKEFRN C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4N)c2)c1 ZINC000085629776 565162127 /nfs/dbraw/zinc/16/21/27/565162127.db2.gz AUMDPZLYRHPZRQ-LLVYCVRXSA-N 0 0 692.877 6.730 1 30 biogenic,in-vitro KKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)c(Cc2cnc(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630684 565163428 /nfs/dbraw/zinc/16/34/28/565163428.db2.gz NZJHEMIIZCBUJO-FOCLMDBBSA-N 0 0 612.855 8.885 1 30 biogenic,in-vitro KKEFRN CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630625 565163652 /nfs/dbraw/zinc/16/36/52/565163652.db2.gz BJJAPTDVAXAAST-QSRYBZNWSA-N 0 0 600.800 7.077 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631473 565164621 /nfs/dbraw/zinc/16/46/21/565164621.db2.gz GRXFVTPBBIOPJM-JUKUECOXSA-N 0 0 600.780 6.256 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)C[C@H]3O[C@@H]2C[C@@H](c3ccccc3)Oc3c4c(cc(OC)c32)O[C@H](C(=C)C)C4)O1 ZINC000095910220 565177058 /nfs/dbraw/zinc/17/70/58/565177058.db2.gz OMNOKOWDMQKTMV-AMKIWLGNSA-N 0 0 658.791 9.310 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@H]31)O[C@@H]2CC1(c2cc(N)nc(-c3ccnc(N)c3)c2)CCCC1 ZINC000150345687 565201419 /nfs/dbraw/zinc/20/14/19/565201419.db2.gz RYHAGKZUAFOKPM-JFTVTIBTSA-N 0 0 666.775 6.209 1 30 biogenic,in-vitro KKEFRN CCOC(=O)[C@@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345633 571460025 /nfs/dbraw/zinc/46/00/25/571460025.db2.gz VADLDXMTZVOQGZ-KYQOMENCSA-N 0 0 774.392 6.473 2 30 KKEFRN COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(=O)O4 ZINC000095619985 571799211 /nfs/dbraw/zinc/79/92/11/571799211.db2.gz MKDSBDQLSLPNOQ-KMIMNTSJSA-N 0 0 512.687 5.016 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625590 571800043 /nfs/dbraw/zinc/80/00/43/571800043.db2.gz WFSPRUOXILQGMQ-FIJFCMGYSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@@H](O)[C@@]12C=O ZINC000100777757 571825042 /nfs/dbraw/zinc/82/50/42/571825042.db2.gz RVLOLIBRTUMCPC-ALGCMIDRSA-N 0 0 514.747 5.860 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@]12C=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]1(C)C[C@@H]2OC(=O)c1c(C)cc(O)cc1O ZINC000100782687 571838206 /nfs/dbraw/zinc/83/82/06/571838206.db2.gz SFZLJVNEGHGCDQ-PMPUBFDUSA-N 0 0 610.876 9.727 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC ZINC000100784496 571841902 /nfs/dbraw/zinc/84/19/02/571841902.db2.gz DESUVRHQMMZLDU-KDKZVTFGSA-N 0 0 524.827 9.002 1 30 endogenous,in-man KKEFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000100784852 571842266 /nfs/dbraw/zinc/84/22/66/571842266.db2.gz OCHGOTSBZBAXRP-DYFAXXAPSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN 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)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351248 571850633 /nfs/dbraw/zinc/85/06/33/571850633.db2.gz YTPWZBXRZAQHQB-IAOVBKTDSA-N 0 0 661.844 5.900 1 30 endogenous,in-man KKEFRN 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)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351247 571850654 /nfs/dbraw/zinc/85/06/54/571850654.db2.gz YTPWZBXRZAQHQB-UWIVNEJUSA-N 0 0 661.844 5.900 1 30 endogenous,in-man KKEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351610 571851054 /nfs/dbraw/zinc/85/10/54/571851054.db2.gz YDFMRHVTUVJMHS-BHSFRWCYSA-N 0 0 695.861 6.096 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CC(=O)CC1(C)C ZINC000040164434 574411006 /nfs/dbraw/zinc/41/10/06/574411006.db2.gz OABQIJAIRYEICK-BAUGJAQCSA-N 0 0 566.870 10.612 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@H](O)CC1(C)C ZINC000085673653 574411260 /nfs/dbraw/zinc/41/12/60/574411260.db2.gz TWTPPPZIWNGQCQ-QDSBBMKHSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN C/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000085836023 574411377 /nfs/dbraw/zinc/41/13/77/574411377.db2.gz ZEXQVPRPMQVOFT-DGDOQUKGSA-N 0 0 600.884 8.160 1 30 endogenous,in-man KKEFRN C=C1C=CCC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085953144 574411559 /nfs/dbraw/zinc/41/15/59/574411559.db2.gz BYJIOUBZISYXSQ-ULZYCWJBSA-N 0 0 566.870 10.323 1 30 endogenous,in-man KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000095619529 574411736 /nfs/dbraw/zinc/41/17/36/574411736.db2.gz LFLJTCVAAOWHTD-DOQNJPOSSA-N 0 0 526.758 6.928 1 30 endogenous,in-man KKEFRN CC(=C\C=C/C=C/C=C(/C)C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C1\C=C(/C=C/[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(=O)O1 ZINC000100781224 574412256 /nfs/dbraw/zinc/41/22/56/574412256.db2.gz NKLWCOIOKXMOKC-NPYJWARQSA-N 0 0 588.785 6.079 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C)C(O)=CC(=O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100781320 574412258 /nfs/dbraw/zinc/41/22/58/574412258.db2.gz WSLGBPCJDUQFND-XIZQVAFWSA-N 0 0 598.868 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O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000008687118 561707575 /nfs/dbraw/zinc/70/75/75/561707575.db2.gz XPLCKSKYUPVDKC-JVCXMKTPSA-N 0 0 531.484 5.412 1 30 KKEFRN Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(C#N)cc1 ZINC000013471243 561713967 /nfs/dbraw/zinc/71/39/67/561713967.db2.gz MEICPLZXVLQHSW-AREMUKBSSA-N 0 0 507.615 5.232 1 30 KKEFRN N#CNC(=NCc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524165 561709544 /nfs/dbraw/zinc/70/95/44/561709544.db2.gz ICMFMHDOJYBSDI-UHFFFAOYSA-N 0 0 546.900 6.121 1 30 KKEFRN N#CNC(=NCc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524247 561709635 /nfs/dbraw/zinc/70/96/35/561709635.db2.gz XMTFJKKQVGPEBU-UHFFFAOYSA-N 0 0 547.888 5.516 1 30 KKEFRN COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)nc(N)c2C#N)cc1 ZINC000013223318 561711618 /nfs/dbraw/zinc/71/16/18/561711618.db2.gz UYWPQCPEYPUKEV-UHFFFAOYSA-N 0 0 511.507 7.189 1 30 KKEFRN Cn1cncc1[C@H](OCc1nc(N2CCOCC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489609 561715857 /nfs/dbraw/zinc/71/58/57/561715857.db2.gz RTLDRWAPUHCBNP-MUUNZHRXSA-N 0 0 525.012 5.022 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccnc2)c1)C(F)(F)F ZINC000013519961 561717048 /nfs/dbraw/zinc/71/70/48/561717048.db2.gz VHCBZHMVEXOBNI-FQEVSTJZSA-N 0 0 504.402 6.040 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 ZINC000013554077 561718532 /nfs/dbraw/zinc/71/85/32/561718532.db2.gz CBDOEMKELXJEST-UUWRZZSWSA-N 0 0 504.593 6.536 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc2ccccc2c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559266 561719459 /nfs/dbraw/zinc/71/94/59/561719459.db2.gz NUGSWWVQEYLVFY-RUZDIDTESA-N 0 0 503.027 5.261 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2ccc(Cl)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587355 561720596 /nfs/dbraw/zinc/72/05/96/561720596.db2.gz INXLLPVQCSRCGC-VWLOTQADSA-N 0 0 504.377 5.142 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1CC1CC1)c1ccc(C#N)cc1 ZINC000013587397 561720618 /nfs/dbraw/zinc/72/06/18/561720618.db2.gz XPKOMAYTINMMOL-NDEPHWFRSA-N 0 0 509.997 5.362 1 30 KKEFRN C=CCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000013756388 561727241 /nfs/dbraw/zinc/72/72/41/561727241.db2.gz DOEZDZQDMLGVBV-HHHXNRCGSA-N 0 0 535.689 6.166 1 30 KKEFRN C=CCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000013756386 561727278 /nfs/dbraw/zinc/72/72/78/561727278.db2.gz DOEZDZQDMLGVBV-MHZLTWQESA-N 0 0 535.689 6.166 1 30 KKEFRN CCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C ZINC000013782768 561729833 /nfs/dbraw/zinc/72/98/33/561729833.db2.gz MSQSBKNKTFHCCN-RRPNLBNLSA-N 0 0 533.713 5.722 1 30 KKEFRN CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1F)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782777 561729886 /nfs/dbraw/zinc/72/98/86/561729886.db2.gz VKIDTJKSWDRVBP-UIOOFZCWSA-N 0 0 523.649 5.083 1 30 KKEFRN N#Cc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 ZINC000014943324 561741381 /nfs/dbraw/zinc/74/13/81/561741381.db2.gz DFGJLUJLBXTMOK-WRVRXEDSSA-N 0 0 530.672 5.552 1 30 KKEFRN COc1ccc(CN(Cc2ccccc2)C(=O)c2cccc(C#N)c2)cc1COc1ccc(NC(C)=O)cc1 ZINC000013831060 561733249 /nfs/dbraw/zinc/73/32/49/561733249.db2.gz GFZZRZIJNPKLSU-UHFFFAOYSA-N 0 0 519.601 5.947 1 30 KKEFRN CCCCCCCN(CCCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000014243307 561738286 /nfs/dbraw/zinc/73/82/86/561738286.db2.gz WKNFCDAGNOCENC-UHFFFAOYSA-N 0 0 632.865 10.959 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccccc1 ZINC000014262045 561738620 /nfs/dbraw/zinc/73/86/20/561738620.db2.gz OQXUYRRAZUKELG-DAQIJLTHSA-N 0 0 547.824 9.410 1 30 KKEFRN CCCCCCCCCCCCn1nnc(C(C)(C)S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000014277156 561738843 /nfs/dbraw/zinc/73/88/43/561738843.db2.gz MNAVNHZNGLDSEE-UHFFFAOYSA-N 0 0 519.800 7.518 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@H](C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1 ZINC000014287003 561739323 /nfs/dbraw/zinc/73/93/23/561739323.db2.gz IBLQJPYHVCGFEF-MHZLTWQESA-N 0 0 513.675 6.899 1 30 KKEFRN CCCCCCCCCCCCCCOC(=O)[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014286962 561739378 /nfs/dbraw/zinc/73/93/78/561739378.db2.gz VVQUPYRJKOMEJT-JGCGQSQUSA-N 0 0 535.813 9.900 1 30 KKEFRN O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000014294568 561739380 /nfs/dbraw/zinc/73/93/80/561739380.db2.gz VVCYJFVTVHMTBV-HSZRJFAPSA-N 0 0 587.442 6.156 1 30 in-vivo KKEFRN CCCCCCCCCCCCc1cc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)on1 ZINC000014299597 561739508 /nfs/dbraw/zinc/73/95/08/561739508.db2.gz ZQWUQWNDCDZTBU-PMERELPUSA-N 0 0 536.713 7.934 1 30 KKEFRN C#CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 ZINC000014943797 561741963 /nfs/dbraw/zinc/74/19/63/561741963.db2.gz AKLPNZLRHKLSJS-UHFFFAOYSA-N 0 0 580.269 6.037 1 30 KKEFRN COc1cc(Nc2c3sc(-c4ccc(C(=O)N5CCN(C)CC5)cn4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945434 561743149 /nfs/dbraw/zinc/74/31/49/561743149.db2.gz UDNIACWGTACNNL-UHFFFAOYSA-N 0 0 553.475 5.677 1 30 KKEFRN Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cc(Cl)ccc1Cl)c1cccc(-c2ccco2)c1 ZINC000017188694 561754260 /nfs/dbraw/zinc/75/42/60/561754260.db2.gz GKNXBNHHZYQSCO-ZRDOGHCWSA-N 0 0 502.361 7.266 1 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1ccccn1 ZINC000017596154 561756994 /nfs/dbraw/zinc/75/69/94/561756994.db2.gz PFUPHKWBMSCUQV-UMSFTDKQSA-N 0 0 568.670 5.149 3 30 KKEFRN CCCCCCC#Cc1cc(OC)c(OC)cc1C(N1C[C@@H](C)c2ccccc21)N1C[C@@H](C)c2ccccc21 ZINC000017611571 561757048 /nfs/dbraw/zinc/75/70/48/561757048.db2.gz LSQVCNJTFJLVPY-CLJLJLNGSA-N 0 0 522.733 8.272 1 30 KKEFRN CCOc1cc(Nc2c3sc(-c4csc(CN5CCN(C)CC5)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357853 561761755 /nfs/dbraw/zinc/76/17/55/561761755.db2.gz CHFMVOVWMVEJEK-UHFFFAOYSA-N 0 0 558.560 7.093 1 30 KKEFRN CC(C)(C)c1ccc([C@H](Oc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000026168534 561769603 /nfs/dbraw/zinc/76/96/03/561769603.db2.gz CWDASHXSVSFWKM-NDEPHWFRSA-N 0 0 546.631 6.559 1 30 KKEFRN Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nc3)cc(-c3cccc(Br)c3)c12 ZINC000026179420 561771396 /nfs/dbraw/zinc/77/13/96/561771396.db2.gz CFUJSFXFBFUIIU-UHFFFAOYSA-N 0 0 574.483 5.250 1 30 KKEFRN CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1 ZINC000026266385 561776345 /nfs/dbraw/zinc/77/63/45/561776345.db2.gz FAENVHGTAJQMHB-DEOSSOPVSA-N 0 0 545.495 7.769 1 30 KKEFRN Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1C(C)C ZINC000026270074 561776969 /nfs/dbraw/zinc/77/69/69/561776969.db2.gz WGWSYTYHRXDLLS-RUZDIDTESA-N 0 0 559.522 8.077 1 30 KKEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1 ZINC000026269643 561777024 /nfs/dbraw/zinc/77/70/24/561777024.db2.gz AQCACFZZOGNMPR-UHFFFAOYSA-N 0 0 582.476 5.343 1 30 KKEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1 ZINC000026270973 561777259 /nfs/dbraw/zinc/77/72/59/561777259.db2.gz RMZUAMXVNUZHBB-UHFFFAOYSA-N 0 0 571.577 5.599 1 30 KKEFRN CCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1 ZINC000026278013 561778629 /nfs/dbraw/zinc/77/86/29/561778629.db2.gz JOFBQRKQTBTBFH-XMMPIXPASA-N 0 0 545.495 7.598 1 30 KKEFRN COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccccc4[N+](=O)[O-])C[C@@H](C/C=C/C(C)=O)O3)c(Cl)c2c1 ZINC000026156003 561768280 /nfs/dbraw/zinc/76/82/80/561768280.db2.gz YTTWFXZGJWSCJP-SHRAGUKFSA-N 0 0 568.055 5.905 1 30 KKEFRN CCOC(=O)C1=C([C@H](C)S(=O)(=O)c2ccccc2)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F ZINC000026378197 561782696 /nfs/dbraw/zinc/78/26/96/561782696.db2.gz ZSMPWRAXDVKYLJ-JQKGSTSESA-N 0 0 533.568 5.919 1 30 KKEFRN CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@@H]3[C@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)c(C(C)C)c1 ZINC000026401448 561788430 /nfs/dbraw/zinc/78/84/30/561788430.db2.gz UKYYVYAVVDHSBL-LYIJHPRRSA-N 0 0 503.771 8.155 1 30 KKEFRN Cc1ccc(S(=O)(=O)NN=C(CC[NH+]2CCCC2)C[C@H](c2ccccc2)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000026495531 561794194 /nfs/dbraw/zinc/79/41/94/561794194.db2.gz IBWUZPIRGVUGCQ-QOCNYRFBSA-N 0 0 559.688 5.149 1 30 KKEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[C@@H](c1ccc(O)cc1)C2 ZINC000026643607 561807048 /nfs/dbraw/zinc/80/70/48/561807048.db2.gz FYCZJQNQTRZJRM-MRXNPFEDSA-N 0 0 592.526 5.178 1 30 KKEFRN CCC[C@H](C)N(CC(=O)NO)C(=O)CN(C(=O)Nc1ccc2ccccc2c1)[C@H]1CCCc2ccccc21 ZINC000026717174 561814310 /nfs/dbraw/zinc/81/43/10/561814310.db2.gz JDAADLBCXSWLIJ-IDISGSTGSA-N 0 0 516.642 5.274 1 30 KKEFRN O=C(CN(C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCc2ccccc21)[C@H]1CCCc2ccccc21)NO ZINC000026722295 561815450 /nfs/dbraw/zinc/81/54/50/561815450.db2.gz CQWGNGOLUOZZBZ-HEVIKAOCSA-N 0 0 618.734 6.802 1 30 KKEFRN COc1cccc2c1[C@H](OCc1ccccc1)[C@]1(O)CC(=O)C(C)=C([C@@H](Sc3ccccc3)[C@@H]2OCCOCc2ccccc2)C1(C)C ZINC000026749336 561819400 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Cc1cc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000036268698 562052720 /nfs/dbraw/zinc/05/27/20/562052720.db2.gz RPEZHXUAZRCSFO-KRWDZBQOSA-N 0 0 587.410 6.518 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1 ZINC000036294788 562054845 /nfs/dbraw/zinc/05/48/45/562054845.db2.gz WGUQNXILGCVNIV-QXMHVHEDSA-N 0 0 501.796 8.960 1 30 in-vivo KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)c1ccc(F)cc1F ZINC000036331453 562056555 /nfs/dbraw/zinc/05/65/55/562056555.db2.gz QXURMOSHBGAREI-UHFFFAOYSA-N 0 0 575.769 9.397 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F ZINC000036330822 562056055 /nfs/dbraw/zinc/05/60/55/562056055.db2.gz CJGCUCYNYNHHAJ-UHFFFAOYSA-N 0 0 634.793 9.518 1 30 KKEFRN CCCCCCCCCCCCc1nnn([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331013 562056131 /nfs/dbraw/zinc/05/61/31/562056131.db2.gz GBBWRXCMPJCUJW-LJAQVGFWSA-N 0 0 537.705 6.390 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(F)cc2)n1 ZINC000036331044 562056139 /nfs/dbraw/zinc/05/61/39/562056139.db2.gz SOJBZHFLSNYOKA-HHHXNRCGSA-N 0 0 555.695 6.530 1 30 KKEFRN C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@H]1CC ZINC000037865521 562062248 /nfs/dbraw/zinc/06/22/48/562062248.db2.gz FHHSRXLELFLYRG-JJYYWXPOSA-N 0 0 528.730 5.039 1 30 KKEFRN CCCCCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2c(C)cccc2C)c2ccccc2)n1 ZINC000036349859 562057960 /nfs/dbraw/zinc/05/79/60/562057960.db2.gz RDPIFKSHCUISGC-PMERELPUSA-N 0 0 517.762 7.901 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036350029 562058033 /nfs/dbraw/zinc/05/80/33/562058033.db2.gz MNCZDKNOHXJZAD-UHFFFAOYSA-N 0 0 515.823 10.067 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1 ZINC000038140364 562062873 /nfs/dbraw/zinc/06/28/73/562062873.db2.gz QNQBLDPYVPHHGI-VWLOTQADSA-N 0 0 560.577 6.218 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000038140373 562062939 /nfs/dbraw/zinc/06/29/39/562062939.db2.gz VZVFKQXTMSEPAE-HHHXNRCGSA-N 0 0 600.573 6.409 3 30 KKEFRN O=C(Nc1c(-c2ccccc2)cnn1-c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000038155953 562068223 /nfs/dbraw/zinc/06/82/23/562068223.db2.gz MSGWIYPIPKESIM-UHFFFAOYSA-N 0 0 558.404 8.240 1 30 KKEFRN CCCCCCCCCCCCCCCCC(=O)COC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038148625 562065784 /nfs/dbraw/zinc/06/57/84/562065784.db2.gz SJXVJSLBUVHEFI-HHHXNRCGSA-O 0 0 538.727 6.298 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000038153113 562067548 /nfs/dbraw/zinc/06/75/48/562067548.db2.gz KDSTUYFZFNXEGN-IAPPQJPRSA-N 0 0 505.769 7.676 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(N(C)C)cc2)N1 ZINC000038153070 562067567 /nfs/dbraw/zinc/06/75/67/562067567.db2.gz FBTFEAOJEWTTAS-PQHLKRTFSA-N 0 0 503.841 7.834 1 30 KKEFRN CCCCCCCCCC[C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)O1 ZINC000038153038 562067599 /nfs/dbraw/zinc/06/75/99/562067599.db2.gz PHDSABVVYFVNMG-SYQUUIDJSA-N 0 0 552.793 5.917 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccccn1)NC(=O)C(C)(C)C ZINC000038156719 562068430 /nfs/dbraw/zinc/06/84/30/562068430.db2.gz JDLWHLAJUZHWKA-HZMYZBLISA-N 0 0 517.755 6.457 1 30 KKEFRN N#Cc1c[n-]c(=O)c(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157855 562069583 /nfs/dbraw/zinc/06/95/83/562069583.db2.gz IMMIYXMQLAQCFS-UHFFFAOYSA-N 0 0 547.556 6.255 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157984 562069829 /nfs/dbraw/zinc/06/98/29/562069829.db2.gz BFSCZVRTAJULMH-OAQYLSRUSA-N 0 0 571.411 7.664 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F ZINC000038157988 562070018 /nfs/dbraw/zinc/07/00/18/562070018.db2.gz RVERDNBQXIQXID-OAQYLSRUSA-N 0 0 587.410 7.544 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1OC ZINC000038361386 562071032 /nfs/dbraw/zinc/07/10/32/562071032.db2.gz PMBLGMMRSLRPID-UHFFFAOYSA-O 0 0 590.743 8.731 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C(=O)OC ZINC000038361408 562071146 /nfs/dbraw/zinc/07/11/46/562071146.db2.gz RXZNFDBGLJWSBZ-UHFFFAOYSA-O 0 0 618.753 8.509 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1C(C)=O ZINC000038361413 562071194 /nfs/dbraw/zinc/07/11/94/562071194.db2.gz SXMVOGDKZARCJP-UHFFFAOYSA-O 0 0 616.781 9.233 1 30 KKEFRN CCCCCCCCCCCCOc1cc(C(C)(C)C)c(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c(C(C)(C)C)c1 ZINC000038361441 562071269 /nfs/dbraw/zinc/07/12/69/562071269.db2.gz RTGAUCZMGDABKF-UHFFFAOYSA-O 0 0 644.879 10.537 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1C ZINC000038361426 562071273 /nfs/dbraw/zinc/07/12/73/562071273.db2.gz HXQFGAXHPKQTCN-WJOKGBTCSA-O 0 0 634.796 8.282 1 30 KKEFRN CCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040392904 562073825 /nfs/dbraw/zinc/07/38/25/562073825.db2.gz YKLSZNWGSXYNNL-ROUUACIJSA-N 0 0 513.494 6.354 1 30 KKEFRN CCCCCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCCCC(=O)NO ZINC000040412677 562075432 /nfs/dbraw/zinc/07/54/32/562075432.db2.gz HLBNOIIOFYASPL-SANMLTNESA-N 0 0 501.712 5.302 1 30 KKEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1 ZINC000040848898 562080527 /nfs/dbraw/zinc/08/05/27/562080527.db2.gz XSRZJMIJNKWTJY-LJAQVGFWSA-N 0 0 535.710 5.228 1 30 KKEFRN CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040872595 562081657 /nfs/dbraw/zinc/08/16/57/562081657.db2.gz JZTVVSVXEDLCTL-UHFFFAOYSA-N 0 0 501.483 6.498 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccs3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000040937456 562085415 /nfs/dbraw/zinc/08/54/15/562085415.db2.gz FYFTYARJWCTIHC-RXVVDRJESA-N 0 0 519.482 7.069 1 30 KKEFRN CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 ZINC000040955792 562086559 /nfs/dbraw/zinc/08/65/59/562086559.db2.gz SJNOIJITAJHKOV-OAQYLSRUSA-N 0 0 521.017 6.169 1 30 KKEFRN CC(=O)N(C1=NN(C(C)=O)[C@H](c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(C)cc1 ZINC000042803121 562087985 /nfs/dbraw/zinc/08/79/85/562087985.db2.gz AUIRBTRNHPVCKB-PLFABGOGSA-N 0 0 629.768 5.044 1 30 KKEFRN COc1cc2c(cc1OC/C=C\COCC#Cc1ccccc1C#Cc1ccccc1)N=C[C@@H]1CCCN1C2=O ZINC000042803185 562088140 /nfs/dbraw/zinc/08/81/40/562088140.db2.gz BKMBLXCEFAOGSM-GMOWJNAYSA-N 0 0 530.624 5.419 1 30 KKEFRN CC(C)=CCCc1c(C)cc(O)c2c(O)c3c(cc12)C(CCC=C(C)C)(CCC=C(C)C)C(=O)CC3=O ZINC000100003102 560053888 /nfs/dbraw/zinc/05/38/88/560053888.db2.gz NDOYZEKGLSJMMY-UHFFFAOYSA-N 0 0 502.695 8.827 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000095912340 560057252 /nfs/dbraw/zinc/05/72/52/560057252.db2.gz CGRJYAVKQSSIMG-NHBJQBHHSA-N 0 0 558.800 6.067 1 30 biogenic,in-vitro KKEFRN C=C(C)CC[C@@]1(CCC(=C)CCC=C(C)C)C(=O)C([C@@H](CCC)CC(C)=O)=C2O[C@H](C)[C@@H](C)C(=O)C2C1=O ZINC000095912344 560057280 /nfs/dbraw/zinc/05/72/80/560057280.db2.gz RYCDSNOPINAKES-BEXWAKDESA-N 0 0 524.742 8.080 1 30 biogenic,in-vitro KKEFRN C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C ZINC000095910449 560058765 /nfs/dbraw/zinc/05/87/65/560058765.db2.gz JPYYWXPAHJBKJX-KJZIZVDKSA-N 0 0 522.638 5.239 1 30 biogenic,in-vitro KKEFRN CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085596481 560063482 /nfs/dbraw/zinc/06/34/82/560063482.db2.gz DKZZIHGPGSZQFC-MDZDMXLPSA-N 0 0 514.666 6.298 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC(=O)CCCCCCCCCCCCCCC ZINC000085998261 560066106 /nfs/dbraw/zinc/06/61/06/560066106.db2.gz PIQGWMHSWPDBQZ-LJAQVGFWSA-N 0 0 541.773 8.067 1 30 biogenic,in-vitro KKEFRN CC1(C)O[C@@H]1COc1c2ccoc2cc2c1C=C[C@@]1(O[C@H](COc3c4ccoc4cc4oc(=O)ccc43)C(C)(C)O1)O2 ZINC000085761575 560066802 /nfs/dbraw/zinc/06/68/02/560066802.db2.gz ZQFRUXRHVIYIEM-VHNUMCGNSA-N 0 0 572.566 6.174 1 30 biogenic,in-vitro KKEFRN CC[C@@]12C#CC[C@H]([C@H](O)CCc3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)[C@@H](O)[C@@H](CCC1)CC2 ZINC000085631943 560067838 /nfs/dbraw/zinc/06/78/38/560067838.db2.gz OHYIEIQCAKWRGQ-ANWXMJJJSA-N 0 0 584.781 5.933 1 30 biogenic,in-vitro KKEFRN C[C@H]1C#Cc2cc(N)ncc2CO[C@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CCC12CCCC2 ZINC000085628536 560068592 /nfs/dbraw/zinc/06/85/92/560068592.db2.gz WPFWJFCLBZTNRQ-XGSJXSIHSA-N 0 0 546.752 6.692 1 30 biogenic,in-vitro KKEFRN COc1cc([C@H]2CC(=O)C[C@H](O)[C@H]([C@@]34CCCC[C@@H]3CCc3cc(O)c(O)cc34)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626089 560069255 /nfs/dbraw/zinc/06/92/55/560069255.db2.gz XMBCTJJBTMMWBE-UKCYRBHPSA-N 0 0 594.748 6.562 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)([C@H]2OC)[C@]1(C)C1CCCCC1 ZINC000085546336 560070615 /nfs/dbraw/zinc/07/06/15/560070615.db2.gz FRVUEUJTRMUIDC-LLEYENFUSA-N 0 0 594.792 7.644 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)([C@]1(C)C1CCCC1)[C@@]2(O)OC ZINC000085546255 560070621 /nfs/dbraw/zinc/07/06/21/560070621.db2.gz XPMDXNPBQCGBQI-WSIPFNFKSA-N 0 0 596.764 6.573 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H]([C@@H](O)[C@H](C)O)C1 ZINC000085547070 560072370 /nfs/dbraw/zinc/07/23/70/560072370.db2.gz CCIWBDMEYGOBDV-OWRPTQATSA-N 0 0 544.817 5.917 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]1(O)CC[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085492726 560075095 /nfs/dbraw/zinc/07/50/95/560075095.db2.gz FCVOYXLZDZTCOC-QWLLIXBYSA-N 0 0 520.755 5.641 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000008218579 560207345 /nfs/dbraw/zinc/20/73/45/560207345.db2.gz VYGQUTWHTHXGQB-YEXJKBCSSA-N 0 0 524.874 11.543 1 30 in-vitro KKEFRN CCOc1cc([C@H](Nc2ccc3c(N)[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C ZINC000043063117 562645271 /nfs/dbraw/zinc/64/52/71/562645271.db2.gz YAUIYXQWYKBVHU-SANMLTNESA-N 0 0 550.637 5.207 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)N1 ZINC000043153583 562646433 /nfs/dbraw/zinc/64/64/33/562646433.db2.gz CUKBELAHMLXBPS-YZNIXAGQSA-N 0 0 520.824 7.785 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000043153585 562646496 /nfs/dbraw/zinc/64/64/96/562646496.db2.gz IOXNBUNNEDDVHD-HVNZXBJASA-N 0 0 550.850 7.794 1 30 KKEFRN CC(C)(C)CC[C@H](CCC(F)(F)F)[N@@H+]1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000043194397 562646680 /nfs/dbraw/zinc/64/66/80/562646680.db2.gz MNZOWHRBLOXBBE-QWFCFKBJSA-N 0 0 517.501 7.716 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)CCCCC ZINC000043198037 562646823 /nfs/dbraw/zinc/64/68/23/562646823.db2.gz BWUHFKFXBKQXQD-WTEFMJPDSA-N 0 0 565.843 8.344 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NCCCO[P@@](=O)([O-])OCC[n+]1ccccc1 ZINC000043226610 562647190 /nfs/dbraw/zinc/64/71/90/562647190.db2.gz QHESDLHFBYKXLR-UHFFFAOYSA-O 0 0 527.707 6.876 1 30 KKEFRN CCCCCCCN(CCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000043273839 562647244 /nfs/dbraw/zinc/64/72/44/562647244.db2.gz QSPGMFXTMDIVAA-UHFFFAOYSA-N 0 0 634.793 8.537 1 30 KKEFRN CCCCCCCCSc1nc(Cc2cn(CC(=O)N[C@H](Cc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1 ZINC000043260823 562647273 /nfs/dbraw/zinc/64/72/73/562647273.db2.gz JDBXXSOSDHEHPS-SSEXGKCCSA-N 0 0 587.790 6.121 1 30 KKEFRN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCCCCCC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043273902 562647318 /nfs/dbraw/zinc/64/73/18/562647318.db2.gz MQMJSKARMXTSQY-SANMLTNESA-N 0 0 515.651 7.265 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043300558 562647457 /nfs/dbraw/zinc/64/74/57/562647457.db2.gz KYYBWQLSBFSLQE-NDEPHWFRSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH2+]Cc1ccccc1 ZINC000043323304 562647801 /nfs/dbraw/zinc/64/78/01/562647801.db2.gz MWPFDFXQFITDMJ-HHHXNRCGSA-N 0 0 526.699 6.896 1 30 KKEFRN CCCCCCCCCCOc1ccc(C(=O)Nc2c(OCCCCCCCCCC)ccc3c2OCCC3=O)cc1 ZINC000043335506 562647899 /nfs/dbraw/zinc/64/78/99/562647899.db2.gz UGZYPPDKXLXYLZ-UHFFFAOYSA-N 0 0 579.822 9.943 1 30 KKEFRN CCCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000043352265 562647945 /nfs/dbraw/zinc/64/79/45/562647945.db2.gz NHTWVSNNUSCLFN-SVBPBHIXSA-N 0 0 519.686 5.334 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O ZINC000043365887 562648058 /nfs/dbraw/zinc/64/80/58/562648058.db2.gz PVJMICZIWYJLLA-RJBGXBGNSA-N 0 0 536.709 8.747 1 30 KKEFRN C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCC/C=C/CCCCCCCCC)cc1 ZINC000043411835 562648361 /nfs/dbraw/zinc/64/83/61/562648361.db2.gz ICBTTZZOQHENMT-OZGAKYLSSA-N 0 0 526.758 8.779 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000043422718 562648410 /nfs/dbraw/zinc/64/84/10/562648410.db2.gz AIWMBZVGLBXZMW-UHFFFAOYSA-N 0 0 539.786 9.796 1 30 KKEFRN CCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+]2(C)CCOCC2)CC1 ZINC000043427436 562648537 /nfs/dbraw/zinc/64/85/37/562648537.db2.gz NRARXXXKNOKRLE-UHFFFAOYSA-O 0 0 518.696 6.403 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)N1S(C)(=O)=O ZINC000043482022 562648679 /nfs/dbraw/zinc/64/86/79/562648679.db2.gz HQMFYKQQRJENLD-XRKRLSELSA-N 0 0 538.864 7.440 1 30 KKEFRN CCCCCCCCNC(=O)Oc1cccc(OC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 ZINC000043490758 562648685 /nfs/dbraw/zinc/64/86/85/562648685.db2.gz ZGQSYSBXKXQQED-UHFFFAOYSA-N 0 0 535.684 8.076 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000043481982 562648697 /nfs/dbraw/zinc/64/86/97/562648697.db2.gz NGRCFMQEDMTSHT-HTMFBGPLSA-N 0 0 547.205 9.310 1 30 KKEFRN C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O ZINC000043531770 562649123 /nfs/dbraw/zinc/64/91/23/562649123.db2.gz UEPHPANXDZZLFN-VYDZHMBASA-N 0 0 516.634 5.649 1 30 KKEFRN CCCCCCCCCCOc1cccc(OCCCCCC(=O)N(Cc2ccc(C(=O)OC)cc2)c2cccc(C(=O)OC)c2)c1 ZINC000043543899 562649520 /nfs/dbraw/zinc/64/95/20/562649520.db2.gz FJNPOCSVSDAGLA-UHFFFAOYSA-N 0 0 645.837 8.952 1 30 KKEFRN O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO ZINC000043543970 562649567 /nfs/dbraw/zinc/64/95/67/562649567.db2.gz GCVYRYFFZDJEGL-DEOSSOPVSA-N 0 0 538.442 5.309 1 30 KKEFRN CCCCCCCn1cc(C2=C(c3cn(CCCCCCC)c4ccccc34)C(=O)N(C)C2=O)c2ccccc21 ZINC000043543984 562649584 /nfs/dbraw/zinc/64/95/84/562649584.db2.gz FQTRASUGPDYBRO-UHFFFAOYSA-N 0 0 537.748 8.446 1 30 KKEFRN CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000043562000 562649703 /nfs/dbraw/zinc/64/97/03/562649703.db2.gz RPCRXZBJVNWULI-MKKXEKDRSA-N 0 0 640.855 5.208 1 30 KKEFRN CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043569770 562649880 /nfs/dbraw/zinc/64/98/80/562649880.db2.gz WIRMZKBBSRJINY-WFRZNEROSA-N 0 0 515.808 7.502 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000043569782 562649883 /nfs/dbraw/zinc/64/98/83/562649883.db2.gz JSIMJZDWYKAZQS-OUTSHDOLSA-N 0 0 522.796 7.014 1 30 KKEFRN CC(=NCCCCCCCCCCCCN=C(C)NOC(=O)Nc1ccccc1)NOC(=O)Nc1ccccc1 ZINC000043587367 562650015 /nfs/dbraw/zinc/65/00/15/562650015.db2.gz DCSBHLFFZJEEDV-UHFFFAOYSA-N 0 0 552.720 7.231 1 30 KKEFRN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=C4SC(=O)NC4=O)ccc32)cc1 ZINC000043587453 562650079 /nfs/dbraw/zinc/65/00/79/562650079.db2.gz IRXZCVQZZLGRAG-IMRQLAEWSA-N 0 0 504.652 6.516 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](COC(C)=O)OC(C)=O)cc1 ZINC000043598983 562650118 /nfs/dbraw/zinc/65/01/18/562650118.db2.gz DDRXEPBSGQUAAX-GDLZYMKVSA-N 0 0 519.723 7.231 1 30 KKEFRN CCCCCCCCCCCCCCCCOC(C)(C)[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043649711 562650635 /nfs/dbraw/zinc/65/06/35/562650635.db2.gz VWNCYSBSUWHVEY-MHZLTWQESA-O 0 0 552.754 7.034 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[S@](=O)c1ccc(C)cc1)NC(C)=O ZINC000043676799 562650720 /nfs/dbraw/zinc/65/07/20/562650720.db2.gz DMWNPZHTTLREEX-JRYPVQGPSA-N 0 0 521.852 8.276 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000043706601 562650829 /nfs/dbraw/zinc/65/08/29/562650829.db2.gz JHJCKKDPFRGDQP-LJAQVGFWSA-N 0 0 611.889 9.046 1 30 KKEFRN CCCCCC/C=C\CCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000043833866 562650921 /nfs/dbraw/zinc/65/09/21/562650921.db2.gz BKYGORFFNPTJBX-SAAYYAQPSA-N 0 0 648.837 8.853 1 30 KKEFRN CCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043834337 562650962 /nfs/dbraw/zinc/65/09/62/562650962.db2.gz XCVSPJXNXIEEIB-XMMPIXPASA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC ZINC000043860637 562651023 /nfs/dbraw/zinc/65/10/23/562651023.db2.gz MMUBSBFVWSIVGG-XMMPIXPASA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000043939033 562651270 /nfs/dbraw/zinc/65/12/70/562651270.db2.gz POACZKAOFZANQC-GDLZYMKVSA-N 0 0 508.659 6.211 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)N1C(C)=O ZINC000043990344 562651351 /nfs/dbraw/zinc/65/13/51/562651351.db2.gz WMLSEKLOTAANNW-PQHLKRTFSA-N 0 0 502.809 8.027 1 30 KKEFRN CCCCCCCCCCCCO[C@@]1(c2ccc(Br)cc2)SC=C(C)n2c(=O)onc21 ZINC000043990470 562651402 /nfs/dbraw/zinc/65/14/02/562651402.db2.gz YYNGMZUPHKORJU-DEOSSOPVSA-N 0 0 509.510 7.303 1 30 KKEFRN O=C(Nc1ccc(CCCn2cnnn2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044005596 562651452 /nfs/dbraw/zinc/65/14/52/562651452.db2.gz FWMXCAUPKZJDSP-UHFFFAOYSA-N 0 0 599.298 5.619 1 30 KKEFRN COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCN(CCC#N)c1ccccc1)c1ccccc1 ZINC000044069346 562652061 /nfs/dbraw/zinc/65/20/61/562652061.db2.gz YTCHTPPDEKTOLR-FHPVIJFVSA-N 0 0 575.665 5.270 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3CC)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044069574 562652104 /nfs/dbraw/zinc/65/21/04/562652104.db2.gz PRQSDSNIHAHFCU-SNXABWTHSA-N 0 0 555.807 7.982 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)N(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000044093532 562652269 /nfs/dbraw/zinc/65/22/69/562652269.db2.gz ISKPNVUVSIJFFD-AARHSHDHSA-N 0 0 569.824 6.465 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1ccc(C[n+]2csc(C)c2)cc1)OC ZINC000044118591 562652383 /nfs/dbraw/zinc/65/23/83/562652383.db2.gz CIBITEMPFQUJGW-WJOKGBTCSA-O 0 0 598.807 8.401 1 30 KKEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)/C(=N/OCc3ccccc3)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000044118289 562652387 /nfs/dbraw/zinc/65/23/87/562652387.db2.gz SYTNWPNHQZXGRH-VLZNKMGJSA-N 0 0 587.713 6.564 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CCS(=O)(=O)c1ccc(C)cc1)NC(C)=O ZINC000044181658 562652479 /nfs/dbraw/zinc/65/24/79/562652479.db2.gz WSVFXHPWSTVSPY-PMERELPUSA-N 0 0 537.851 7.942 1 30 KKEFRN CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)OC[C@H](COC(C)=O)OC(C)=O)cc1 ZINC000044182146 562652542 /nfs/dbraw/zinc/65/25/42/562652542.db2.gz CBZNFCIITJQRDZ-HKBQPEDESA-N 0 0 561.760 7.172 1 30 KKEFRN Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)C(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@@H]34)=CC2=O)cc1 ZINC000044246999 562652738 /nfs/dbraw/zinc/65/27/38/562652738.db2.gz SPPHIDHSXPLLJL-NGBIWOTLSA-N 0 0 556.837 9.667 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5-c5cccc(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044281854 562653260 /nfs/dbraw/zinc/65/32/60/562653260.db2.gz SBDLICFLQLVFRA-KOMYJUPYSA-N 0 0 607.883 8.893 1 30 KKEFRN COc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)C2)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000044305204 562653375 /nfs/dbraw/zinc/65/33/75/562653375.db2.gz LPRJKEYEZOKENY-VKTVXKIRSA-N 0 0 582.649 6.756 1 30 biogenic,in-vitro KKEFRN Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1 ZINC000044305307 562653431 /nfs/dbraw/zinc/65/34/31/562653431.db2.gz IKROSHQRMVKMPT-XYGWBWBKSA-N 0 0 573.003 5.486 1 30 KKEFRN CCn1c(C)c(C)nc1Sc1ccc(Nc2c(C#N)cnc3cc(NCCCc4ccccc4)c(OC)cc32)cc1Cl ZINC000044305906 562653579 /nfs/dbraw/zinc/65/35/79/562653579.db2.gz FFQGISJIOGJEKX-UHFFFAOYSA-N 0 0 597.188 8.541 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCC(=O)OCCCc1cc2cc(-c3ccc4c(c3)OCO4)oc2c(OC)c1 ZINC000044306050 562653638 /nfs/dbraw/zinc/65/36/38/562653638.db2.gz BHLQMJLMQKXCAJ-KHPPLWFESA-N 0 0 576.774 9.960 1 30 KKEFRN C/C=C(\C)C(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCCCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000044306858 562653876 /nfs/dbraw/zinc/65/38/76/562653876.db2.gz YDVRXNFFGISMAW-FMUZAGKOSA-N 0 0 584.794 6.168 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC(C)=O)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 ZINC000044306900 562653879 /nfs/dbraw/zinc/65/38/79/562653879.db2.gz HWFLGJXARQXPBF-SBIVBMLESA-N 0 0 540.785 7.665 1 30 KKEFRN C[C@@H](O[C@H]1CC[C@@H]2CN(c3cnccn3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000044306923 562653882 /nfs/dbraw/zinc/65/38/82/562653882.db2.gz LZWZHVNWDDYRHY-KODCPBCOSA-N 0 0 553.522 7.430 1 30 KKEFRN CCCCCCC[C@@H](O)[C@@H](O)CCCCC[C@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000044307315 562653979 /nfs/dbraw/zinc/65/39/79/562653979.db2.gz ZJOXRHQHOYSIEO-WLIMWUMPSA-N 0 0 568.836 6.281 1 30 KKEFRN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(F)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(=O)c1ccc(F)cc1 ZINC000044307935 562654155 /nfs/dbraw/zinc/65/41/55/562654155.db2.gz NJBUEUOFTLETTM-HPVIPREMSA-N 0 0 606.706 7.468 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1 ZINC000044323341 562654273 /nfs/dbraw/zinc/65/42/73/562654273.db2.gz AUYJSBJHTMWMOW-UHFFFAOYSA-O 0 0 532.663 7.942 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(C[S+](C)C)c1)OC ZINC000044323426 562654281 /nfs/dbraw/zinc/65/42/81/562654281.db2.gz HRMNYTZHPIEAJH-GDLZYMKVSA-O 0 0 561.786 8.073 1 30 KKEFRN C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](OC(=O)CCCCCCCCCCCCCCC)C1 ZINC000044351270 562654608 /nfs/dbraw/zinc/65/46/08/562654608.db2.gz DRNIRYCLOQCNIP-LWPVYDEWSA-N 0 0 610.832 9.109 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044351363 562654658 /nfs/dbraw/zinc/65/46/58/562654658.db2.gz OZFWHMKAQGWDTK-RPSYARDLSA-N 0 0 528.774 6.721 1 30 KKEFRN CCCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000044386410 562655880 /nfs/dbraw/zinc/65/58/80/562655880.db2.gz WYLPUBYVBIPLKH-IIPZZJMBSA-N 0 0 568.836 6.281 1 30 KKEFRN C/C(=N/OC(=O)c1ccccc1F)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000044386647 562655961 /nfs/dbraw/zinc/65/59/61/562655961.db2.gz ZPAMEPCXBVRUNR-WOJBRSNYSA-N 0 0 538.328 7.493 1 30 KKEFRN C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC ZINC000044404014 562656378 /nfs/dbraw/zinc/65/63/78/562656378.db2.gz SPNCPJHJJONRPM-YKSJTIPHSA-N 0 0 514.747 7.095 1 30 KKEFRN CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000044417969 562657256 /nfs/dbraw/zinc/65/72/56/562657256.db2.gz ZDCWEPYMENOIPI-AMSOURPBSA-N 0 0 564.808 5.413 1 30 KKEFRN CCCCCCCCCCCCCC[C@H](COC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000044431152 562657760 /nfs/dbraw/zinc/65/77/60/562657760.db2.gz BRRAOCFWJYNWFK-LOSJGSFVSA-O 0 0 512.689 5.310 1 30 KKEFRN CC(C)CCOc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(CC(C)(C)O)cc3c2c1 ZINC000045257665 562659929 /nfs/dbraw/zinc/65/99/29/562659929.db2.gz NFIWTFUHOYGDPB-UHFFFAOYSA-N 0 0 502.618 7.018 1 30 KKEFRN CCc1nc2c(o1)C(=O)C(Sc1ccc(CC)c(CC)c1)=C(Sc1ccc(CC)c(CC)c1)C2=O ZINC000045257838 562659945 /nfs/dbraw/zinc/65/99/45/562659945.db2.gz GWWLXNVJRXCZPD-UHFFFAOYSA-N 0 0 505.705 7.662 1 30 KKEFRN N#CCc1c(C(=O)N2CCC[C@H]2c2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045339488 562661604 /nfs/dbraw/zinc/66/16/04/562661604.db2.gz JNYPFLGHBZFJQG-DEOSSOPVSA-N 0 0 519.407 7.029 1 30 KKEFRN CCOP(=O)(CN1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1)OCC ZINC000045495769 562662608 /nfs/dbraw/zinc/66/26/08/562662608.db2.gz QXVBJNORQPKUEY-WZGDJCGDSA-N 0 0 511.603 5.394 1 30 KKEFRN 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1 30 KKEFRN CCCCCCCCCCN(C(=O)c1ccccc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049771294 562678088 /nfs/dbraw/zinc/67/80/88/562678088.db2.gz UYKZSYCQCCZPFO-AEYDSGEYSA-N 0 0 583.301 9.155 1 30 KKEFRN CCCCCCCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049777468 562680097 /nfs/dbraw/zinc/68/00/97/562680097.db2.gz OORBGLWPWBVBTD-QEUMZLDKSA-N 0 0 596.725 8.027 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccc(C=O)cc3OC)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 ZINC000049777601 562680290 /nfs/dbraw/zinc/68/02/90/562680290.db2.gz XXDDHERDVGJNOY-JZBPKLPVSA-N 0 0 588.829 8.640 1 30 KKEFRN C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(O)c2c(=O)cc(OC)cc-2o1 ZINC000049777704 562680434 /nfs/dbraw/zinc/68/04/34/562680434.db2.gz NWFRZQVUFDCHQD-CTGSLWKSSA-N 0 0 614.735 6.377 1 30 KKEFRN CCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049777918 562680715 /nfs/dbraw/zinc/68/07/15/562680715.db2.gz WSZCESRBNQFEQT-RXJSGBQWSA-N 0 0 664.748 6.835 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049777976 562680773 /nfs/dbraw/zinc/68/07/73/562680773.db2.gz GULOXBUIXZIYCT-WHONGPPWSA-N 0 0 547.824 8.257 1 30 KKEFRN CCCCCCCCCCCCN(C(=O)c1ccc(C#N)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049780223 562681450 /nfs/dbraw/zinc/68/14/50/562681450.db2.gz IQZXVNTURQPHPB-FWAKAURJSA-N 0 0 601.920 9.153 1 30 KKEFRN CCCCCCCCCCN(C(=O)c1cc(F)cc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049780469 562681765 /nfs/dbraw/zinc/68/17/65/562681765.db2.gz BAYZGGIVZCIMFE-IGLHBJKLSA-N 0 0 584.836 8.780 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CCC=C(C)C)C=C6)C2=O ZINC000049780711 562682115 /nfs/dbraw/zinc/68/21/15/562682115.db2.gz MFUIGIDUBRLELJ-ITGPLMSCSA-N 0 0 642.789 7.328 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H]3CCC(=O)O3)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 ZINC000049780768 562682215 /nfs/dbraw/zinc/68/22/15/562682215.db2.gz REMKQCNVKYHJQW-YUIFPFPLSA-N 0 0 538.813 8.281 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781042 562682550 /nfs/dbraw/zinc/68/25/50/562682550.db2.gz YNAOGLNBSDJIAP-GAAZCISXSA-N 0 0 580.500 6.425 1 30 KKEFRN C=C(Br)C(=O)Nc1cccc(/C=C2\CN(C(=O)OCC)C/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1 ZINC000049783695 562683180 /nfs/dbraw/zinc/68/31/80/562683180.db2.gz NAHLDLAFVSPZIP-XHQRYOPUSA-N 0 0 643.332 5.889 1 30 KKEFRN 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CC[C@H]1CN([C@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCOCC1 ZINC000049794084 562685341 /nfs/dbraw/zinc/68/53/41/562685341.db2.gz WRDVSZUAKIKUPE-UGKGYDQZSA-N 0 0 651.534 5.913 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)n[nH]1 ZINC000049802296 562685639 /nfs/dbraw/zinc/68/56/39/562685639.db2.gz QJUGOOPECIZKFV-UHFFFAOYSA-N 0 0 511.707 7.893 1 30 KKEFRN C=C(COC)[C@@H]1CC[C@]2(C(=O)n3cncn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6cncn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049803348 562686118 /nfs/dbraw/zinc/68/61/18/562686118.db2.gz RKRLBFGHHFZVLV-KTQFYHDFSA-N 0 0 632.850 6.847 1 30 KKEFRN CCCCCCCCCCCCCCOc1cc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(Cl)cc1Cl ZINC000049803974 562686276 /nfs/dbraw/zinc/68/62/76/562686276.db2.gz CFXSUEUNGSFJPC-UHFFFAOYSA-O 0 0 643.634 10.337 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 ZINC000049803985 562686283 /nfs/dbraw/zinc/68/62/83/562686283.db2.gz 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Cc1ccc(S(=O)(=O)/C(=C/c2c[nH]c3ccc(Cl)cc23)C(=O)c2ccc(Br)cc2)cc1 ZINC000064532251 562707441 /nfs/dbraw/zinc/70/74/41/562707441.db2.gz LGHFPQQRJSQLOS-FSJBWODESA-N 0 0 514.828 6.590 1 30 KKEFRN COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@@](O)(C/C=C/CC(F)(F)C(F)(F)C(F)(F)F)[C@@]3(C)CC[C@H]21 ZINC000064540054 562707668 /nfs/dbraw/zinc/70/76/68/562707668.db2.gz IUXBXVQZXSFYEN-UGFVRHFLSA-N 0 0 508.518 7.452 1 30 KKEFRN C=CCc1[nH]c2ccc(Cl)cc2c1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1 ZINC000064548855 562707947 /nfs/dbraw/zinc/70/79/47/562707947.db2.gz AXGLTOGRMUAICR-VEYDHLCMSA-N 0 0 631.261 7.122 1 30 KKEFRN CCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1 ZINC000064549880 562708181 /nfs/dbraw/zinc/70/81/81/562708181.db2.gz PLFTUTYIBVOTOY-UHFFFAOYSA-N 0 0 607.513 9.140 1 30 KKEFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(OC)ccc1OC ZINC000064559107 562708348 /nfs/dbraw/zinc/70/83/48/562708348.db2.gz JVXYSJIREUIHCX-UHFFFAOYSA-N 0 0 595.458 8.196 1 30 KKEFRN O=C(/C=C/c1cccc(OC/C=C/c2ccccc2)c1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc21 ZINC000064573552 562708700 /nfs/dbraw/zinc/70/87/00/562708700.db2.gz AAQDZOUAUUFNTR-PRGQVOBMSA-N 0 0 592.696 5.920 1 30 KKEFRN O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066076491 562710142 /nfs/dbraw/zinc/71/01/42/562710142.db2.gz JKBMUTRKHMTSAZ-FZJIPRQGSA-N 0 0 610.711 6.485 1 30 KKEFRN COC(=O)CCCC(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078950 562710499 /nfs/dbraw/zinc/71/04/99/562710499.db2.gz MWVVUNLXBKCZNL-OWGOKANHSA-N 0 0 509.559 5.205 1 30 KKEFRN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066078953 562710510 /nfs/dbraw/zinc/71/05/10/562710510.db2.gz DMEGNLHGQOTMBB-PWPFCPJYSA-N 0 0 586.645 6.177 1 30 KKEFRN C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097380 562710796 /nfs/dbraw/zinc/71/07/96/562710796.db2.gz YQFPSOWBOQRCKA-RDQNXICKSA-N 0 0 584.673 5.999 1 30 KKEFRN C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097381 562710806 /nfs/dbraw/zinc/71/08/06/562710806.db2.gz YQFPSOWBOQRCKA-LRLYEXDGSA-N 0 0 584.673 5.999 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000066097511 562710810 /nfs/dbraw/zinc/71/08/10/562710810.db2.gz DODQILWSNBZPKL-KHBDYWRFSA-N 0 0 590.677 5.562 1 30 KKEFRN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1 ZINC000066097849 562710875 /nfs/dbraw/zinc/71/08/75/562710875.db2.gz YPQAMEFZAOHVMZ-KMMXJTROSA-N 0 0 628.726 7.203 1 30 KKEFRN Cc1ccc(-c2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N3c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000066102792 562711475 /nfs/dbraw/zinc/71/14/75/562711475.db2.gz PPWTYAVVFQYKOW-RUZDIDTESA-N 0 0 607.519 6.403 1 30 KKEFRN [NH3+]CCCC[C@H](NC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1)C(=O)[O-] ZINC000066112669 562712118 /nfs/dbraw/zinc/71/21/18/562712118.db2.gz REDBUFWHWFCPRO-POYFABQVSA-N 0 0 585.315 5.944 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN2CC[C@@H](c3ccccc3)N(C(=O)c3ccccc3-c3ccccc3)CC2)cc1 ZINC000066124440 562712712 /nfs/dbraw/zinc/71/27/12/562712712.db2.gz IPJKXLIQGCWSNB-DHUJRADRSA-N 0 0 551.694 6.559 1 30 KKEFRN C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1 ZINC000066129340 562712914 /nfs/dbraw/zinc/71/29/14/562712914.db2.gz DJCLHRXNACSRHI-VDCPHJTRSA-N 0 0 614.758 5.955 3 30 KKEFRN CCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](C(=O)/C([C@@H](C)C(=O)OC)=C\C=C(\C)CC[C@@H]2OC(=O)CCC)[C@@H]1C ZINC000066166611 562714141 /nfs/dbraw/zinc/71/41/41/562714141.db2.gz UVWRDRBYLQXPNW-CLWXDFGFSA-N 0 0 590.754 5.829 3 30 KKEFRN COc1cc2c(cc1OC)[C@H]1O[C@@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CC(C)(C)C2 ZINC000066166692 562714142 /nfs/dbraw/zinc/71/41/42/562714142.db2.gz KCLLWPJQHOMTNL-JOMNFKBKSA-N 0 0 531.605 5.154 1 30 KKEFRN CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000066258875 562715137 /nfs/dbraw/zinc/71/51/37/562715137.db2.gz ZTNXXKQONRTPPR-UHFFFAOYSA-N 0 0 521.964 5.658 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](OC(C)=O)[C@H]5C(=O)OC)[C@@H]12 ZINC000066259947 562715356 /nfs/dbraw/zinc/71/53/56/562715356.db2.gz JEMVQCHYCKMUGM-SREYNKHISA-N 0 0 528.774 6.577 1 30 KKEFRN O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO ZINC000066262642 562715484 /nfs/dbraw/zinc/71/54/84/562715484.db2.gz QAQXTNHOYJTPGB-AWNIVKPZSA-N 0 0 540.982 6.931 1 30 KKEFRN C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000068150011 562715808 /nfs/dbraw/zinc/71/58/08/562715808.db2.gz OLMLXIHADMDRSC-WVGFPPCDSA-N 0 0 674.750 6.540 1 30 KKEFRN CC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000070451011 562716318 /nfs/dbraw/zinc/71/63/18/562716318.db2.gz PAYRGVCZJJHSFE-MPQXGJTKSA-N 0 0 560.772 5.307 1 30 KKEFRN CCCCCCCCCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1 ZINC000071281024 562716624 /nfs/dbraw/zinc/71/66/24/562716624.db2.gz GEKFEXNIOALNSW-QIXIFPRPSA-N 0 0 591.705 5.937 1 30 KKEFRN CCCCCCCCCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1 ZINC000071281238 562716668 /nfs/dbraw/zinc/71/66/68/562716668.db2.gz JINCHVNCWHGGGU-QGWJVEIISA-N 0 0 605.732 6.240 1 30 KKEFRN CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000071294301 562716861 /nfs/dbraw/zinc/71/68/61/562716861.db2.gz PFCDAZKCRPOJHH-PUUCLSOBSA-N 0 0 579.575 9.784 1 30 KKEFRN CC[C@H]1[C@@H]2c3c(c4ccccc4n(C)c3=O)O[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071294789 562716969 /nfs/dbraw/zinc/71/69/69/562716969.db2.gz YLJXACKJXNJAND-QRDRLETPSA-N 0 0 530.646 5.095 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000071295650 562717293 /nfs/dbraw/zinc/71/72/93/562717293.db2.gz BLCGGWAOCRAVAI-ZRNDDZBHSA-N 0 0 547.692 9.154 1 30 KKEFRN CC[C@H]1[C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 ZINC000071296065 562717384 /nfs/dbraw/zinc/71/73/84/562717384.db2.gz VMTPNAUHZKNOFF-BIGMCNFVSA-N 0 0 527.484 5.714 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000071296075 562717410 /nfs/dbraw/zinc/71/74/10/562717410.db2.gz SLYQUYLOCHAILV-SXBRIOAWSA-N 0 0 536.709 8.707 1 30 KKEFRN CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000071315973 562717811 /nfs/dbraw/zinc/71/78/11/562717811.db2.gz MXDIGUSDUBJSSA-UHFFFAOYSA-N 0 0 512.654 5.178 1 30 KKEFRN C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1 ZINC000071318231 562718477 /nfs/dbraw/zinc/71/84/77/562718477.db2.gz BNCQITGVZDTXDN-RCNGYQEYSA-N 0 0 512.646 6.712 1 30 in-vitro KKEFRN CCCCOC(=O)[C@@]1(C)c2oncc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000071319333 562718765 /nfs/dbraw/zinc/71/87/65/562718765.db2.gz DIIAOIIALKCMJD-HACYNSBMSA-N 0 0 549.796 7.868 1 30 KKEFRN C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000071319398 562718766 /nfs/dbraw/zinc/71/87/66/562718766.db2.gz IZSBTQUUESEKPV-KDXBZZGQSA-N 0 0 522.594 5.135 1 30 in-vitro KKEFRN Cc1cccc(CN2C/C(=C\c3ccc(O)c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)c1 ZINC000072107194 562721168 /nfs/dbraw/zinc/72/11/68/562721168.db2.gz XODYJJXIJIAEOD-OIEABDAFSA-N 0 0 569.293 6.483 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107837 562721382 /nfs/dbraw/zinc/72/13/82/562721382.db2.gz FETMPOJCXLZOLD-QNGWXLTQSA-N 0 0 652.875 7.686 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107836 562721396 /nfs/dbraw/zinc/72/13/96/562721396.db2.gz FETMPOJCXLZOLD-DIPNUNPCSA-N 0 0 652.875 7.686 1 30 KKEFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000072110068 562721713 /nfs/dbraw/zinc/72/17/13/562721713.db2.gz PWHXAPGBVPBRPF-SBRKFVQASA-N 0 0 733.667 7.131 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)C4CCCCC4)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC ZINC000072110408 562721776 /nfs/dbraw/zinc/72/17/76/562721776.db2.gz RVMBYVIVRPKDIE-LJQANCHMSA-N 0 0 593.702 5.352 1 30 KKEFRN CCC=C1C(=O)C2=C(CCCC2)C(=O)C1O[C@@]1(CCC)C(=O)C2=C(CCCC2)c2nc3ccccc3nc21 ZINC000072114387 562722718 /nfs/dbraw/zinc/72/27/18/562722718.db2.gz UBFWKHOSFCSLDT-JGCGQSQUSA-N 0 0 510.634 6.629 1 30 KKEFRN C[C@@H]1C[C@H](C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)C1 ZINC000072118217 562723442 /nfs/dbraw/zinc/72/34/42/562723442.db2.gz IXOKSCWXWGNSQB-CALCHBBNSA-N 0 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O=C(COc1ccc(OCC(=O)N2C(=O)CS/C2=N\c2ccc(Cl)cc2)cc1)N1C(=O)CC/C1=N\c1ccc(Cl)cc1 ZINC000082178791 562741794 /nfs/dbraw/zinc/74/17/94/562741794.db2.gz CHSMDCPCSCOYOQ-RHEAGVJHSA-N 0 0 625.490 5.420 1 30 KKEFRN N#CCCN(CCC#N)c1ccc([C@H](Sc2ccccc2)[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Sc2ccccc2)cc1 ZINC000082185160 562742266 /nfs/dbraw/zinc/74/22/66/562742266.db2.gz UVCFIPGIXHLURX-ZWXJPIIXSA-N 0 0 670.216 7.833 1 30 KKEFRN C=CCOC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)COC(=O)c2ccccc2)C[C@H]1C ZINC000082186565 562742458 /nfs/dbraw/zinc/74/24/58/562742458.db2.gz GMSKVFIGZJWOBW-ZDUKKHJOSA-N 0 0 714.860 7.245 1 30 KKEFRN COC(=O)[C@@](C#CCCCCC#C[C@](NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F)(NC(=O)OCc1ccccc1)C(F)(F)F ZINC000082191517 562742707 /nfs/dbraw/zinc/74/27/07/562742707.db2.gz KEYPNBNTAABJBW-RNPORBBMSA-N 0 0 684.586 5.355 1 30 KKEFRN [O-]/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000084462494 562743156 /nfs/dbraw/zinc/74/31/56/562743156.db2.gz JRQLUGQQZPCLHN-BKKMXZSBSA-N 0 0 663.486 8.535 1 30 KKEFRN FC(F)(F)c1cc(-c2csc(N=NC(Cn3nnc4ccccc43)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1 ZINC000084596576 562743734 /nfs/dbraw/zinc/74/37/34/562743734.db2.gz FAKYEQQEJJWGCH-CHSRVYTFSA-N 0 0 682.494 9.146 1 30 KKEFRN O=C(/C=C/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000084614635 562744373 /nfs/dbraw/zinc/74/43/73/562744373.db2.gz JNSVDXPQPNLULB-HIKWHFOHSA-N 0 0 656.782 7.256 1 30 KKEFRN C=CCn1c2ccccc2nc1SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000084614753 562744382 /nfs/dbraw/zinc/74/43/82/562744382.db2.gz HFOSVWGMDAANMO-KTZZAVQOSA-N 0 0 634.846 6.653 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6cccc7cccnc76)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084619845 562745356 /nfs/dbraw/zinc/74/53/56/562745356.db2.gz XJHWVEYLEQFABR-WXONLLKRSA-N 0 0 611.867 8.620 1 30 KKEFRN Fc1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 ZINC000084632812 562745642 /nfs/dbraw/zinc/74/56/42/562745642.db2.gz OLAMFYMMNVMECF-OOAXWGSJSA-N 0 0 507.392 5.973 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC6CCC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084633495 562745736 /nfs/dbraw/zinc/74/57/36/562745736.db2.gz LUHCXNUJNPJJPC-JYVVQSDUSA-N 0 0 524.786 7.424 1 30 KKEFRN COc1cc2c(c(OC)c1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)/C(=C/c1cc(OC)c(OC)cc1OC)C2=O ZINC000084635336 562746149 /nfs/dbraw/zinc/74/61/49/562746149.db2.gz QPLWATOTHBAQEC-BBPBGUOJSA-N 0 0 566.603 5.176 1 30 KKEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000084635665 562746238 /nfs/dbraw/zinc/74/62/38/562746238.db2.gz OWABPHOHKGZKBZ-PRJGXXGDSA-N 0 0 630.744 6.700 1 30 KKEFRN CCCCCCCCCCCSC(=S)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)CC1=O ZINC000084652314 562746487 /nfs/dbraw/zinc/74/64/87/562746487.db2.gz DOYQUETTWKUBFS-UHFFFAOYSA-N 0 0 514.628 9.640 1 30 KKEFRN COc1ccc2c(c1)/C(=N\OC(C)=O)c1c-2c(Nc2ccc(/C(C)=N/OC(C)=O)cc2)nc2ccccc12 ZINC000084654361 562747270 /nfs/dbraw/zinc/74/72/70/562747270.db2.gz KFZTVOOQICQANC-ZDPWODRWSA-N 0 0 508.534 5.570 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC3CC3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084655496 562747527 /nfs/dbraw/zinc/74/75/27/562747527.db2.gz FPZNXSLKZZTRTG-RDGATRHJSA-N 0 0 678.600 8.421 1 30 KKEFRN CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#Cc1ccc4ccc5cccc6ccc1c4c56)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000084668456 562747600 /nfs/dbraw/zinc/74/76/00/562747600.db2.gz VNRPOGNOYODSAV-DIRPZVPLSA-N 0 0 653.142 5.418 1 30 KKEFRN Clc1ccc(Cn2cc(CN=Nc3nc4ccsc4c(N4CCOCC4)n3)c3ccccc32)cc1 ZINC000084687628 562748932 /nfs/dbraw/zinc/74/89/32/562748932.db2.gz PQOPXVVBFWJXRY-RWPZCVJISA-N 0 0 503.031 5.630 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Br)C(=O)C(Br)=C(c4c5ccccc5[nH]c4-c4ccccc4)C3=O)c2c1 ZINC000084705958 562749930 /nfs/dbraw/zinc/74/99/30/562749930.db2.gz RTFJYOYBSALHSQ-UHFFFAOYSA-N 0 0 616.309 7.697 1 30 KKEFRN Cc1[nH]c2ccccc2c1C1=C(Br)C(=O)C(Br)=C(c2c3ccccc3[nH]c2-c2ccc(C)cc2)C1=O ZINC000084705963 562749959 /nfs/dbraw/zinc/74/99/59/562749959.db2.gz RZKXXQXYZFGIRH-UHFFFAOYSA-N 0 0 600.310 7.997 1 30 KKEFRN Cc1ccc(C=C(Oc2ccc(C=NNc3ccnc4cc(Cl)ccc43)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000084707204 562750076 /nfs/dbraw/zinc/75/00/76/562750076.db2.gz PHWVSYPVAYUHHI-UNNVYABOSA-N 0 0 552.461 8.599 1 30 KKEFRN N#Cc1c(=O)n(Cc2ccccc2)c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(O)cc1 ZINC000084710862 562750550 /nfs/dbraw/zinc/75/05/50/562750550.db2.gz MTZTVTGHKHTABZ-UHFFFAOYSA-N 0 0 711.587 5.994 1 30 KKEFRN Cc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)C(Br)=C(Br)C2=O)cc1 ZINC000084711442 562750690 /nfs/dbraw/zinc/75/06/90/562750690.db2.gz LYWHFPDZVMKCIJ-UHFFFAOYSA-N 0 0 550.044 6.403 1 30 KKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1 ZINC000084713405 562750891 /nfs/dbraw/zinc/75/08/91/562750891.db2.gz AAVPJZRRJCNZQB-CAPFRKAQSA-N 0 0 556.662 7.737 1 30 KKEFRN C=CCn1c2cc(Cl)ccc2cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC=C)c1=O ZINC000084713593 562750916 /nfs/dbraw/zinc/75/09/16/562750916.db2.gz GPYVQHQSCFURJS-MUUNZHRXSA-N 0 0 500.042 6.643 1 30 KKEFRN Cc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(Cl)=C(c2c3ccccc3[nH]c2-c2ccc(C)cc2)C1=O ZINC000084722683 562751036 /nfs/dbraw/zinc/75/10/36/562751036.db2.gz BAVDMMJNIRIVLO-UHFFFAOYSA-N 0 0 511.408 7.685 1 30 KKEFRN N#Cc1c(=O)n(Cc2ccccc2)c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccccc1 ZINC000084723610 562751129 /nfs/dbraw/zinc/75/11/29/562751129.db2.gz SGZVTLZFJFHJEA-UHFFFAOYSA-N 0 0 695.588 6.288 1 30 KKEFRN Cn1c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc(-c2ccc(Cl)cc2)c(C#N)c1=O ZINC000084723616 562751130 /nfs/dbraw/zinc/75/11/30/562751130.db2.gz KCNZZQHWXKAZTQ-UHFFFAOYSA-N 0 0 653.935 5.430 1 30 KKEFRN COC(=O)[C@H]1C(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)=Cc2cc(OC)c(OC)cc2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000084724194 562751139 /nfs/dbraw/zinc/75/11/39/562751139.db2.gz TXXQJKBAZFFUNU-FTGFXOQOSA-N 0 0 589.597 5.395 1 30 KKEFRN COc1ccc(-n2n[o+]c([O-])c2C=Nn2c([C@H](C)c3ccc(CC(C)C)cc3)nn(CN3CCCCC3)c2=S)cc1 ZINC000084726976 562751344 /nfs/dbraw/zinc/75/13/44/562751344.db2.gz WCYFBRMMZZFYOB-JOCHJYFZSA-O 0 0 576.747 5.069 1 30 KKEFRN Cc1ccc(S(=O)(=O)OCCCCCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000084728216 562751431 /nfs/dbraw/zinc/75/14/31/562751431.db2.gz PUJYYVXRCULDIB-UHFFFAOYSA-N 0 0 501.604 5.487 1 30 KKEFRN Cc1ccc(S(=O)(=O)OCCCCCCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000084728221 562751465 /nfs/dbraw/zinc/75/14/65/562751465.db2.gz QSBSNIFGJREXLZ-UHFFFAOYSA-N 0 0 515.631 5.877 1 30 KKEFRN O=[N+]([O-])c1ccc(-c2csc(N=NC(Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000084729954 562751631 /nfs/dbraw/zinc/75/16/31/562751631.db2.gz PBZWWBKKCKDBPQ-LJUMEUDFSA-N 0 0 541.437 5.864 1 30 KKEFRN CC(C)(O)c1cc2nc(N=NCc3cn(Cc4ccc(F)cc4)c4ccccc34)nc(N3CCOCC3)c2s1 ZINC000084739500 562751976 /nfs/dbraw/zinc/75/19/76/562751976.db2.gz IMXKCUUOGRDOKW-WCMJOSRZSA-N 0 0 544.656 5.343 1 30 KKEFRN CCCCCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000084741304 562752126 /nfs/dbraw/zinc/75/21/26/562752126.db2.gz ZBZPNMLCCCAGAB-DLFZDVPBSA-N 0 0 538.754 6.475 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC[C@H]3COC(C)(C)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084759184 562752802 /nfs/dbraw/zinc/75/28/02/562752802.db2.gz VHRYZDZWCNTCBO-OVCGIOCLSA-N 0 0 570.855 7.700 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000084758955 562752817 /nfs/dbraw/zinc/75/28/17/562752817.db2.gz KNMKLKITQCGWDW-DKMHCNAISA-N 0 0 608.704 7.487 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1nnc(-c2ccccc2)o1 ZINC000095540690 562755897 /nfs/dbraw/zinc/75/58/97/562755897.db2.gz SJKNZWJCAXNZBK-FLGZPZLISA-N 0 0 786.930 7.466 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[S@@](=O)c1ccc(C)cc1 ZINC000095543787 562757497 /nfs/dbraw/zinc/75/74/97/562757497.db2.gz YJZVADGUMYQCTH-SCLHPGDKSA-N 0 0 824.013 7.247 1 30 KKEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000095544282 562757660 /nfs/dbraw/zinc/75/76/60/562757660.db2.gz SAWHRHMIGZCUFS-YZTXTRLJSA-N 0 0 772.892 7.161 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544826 562757892 /nfs/dbraw/zinc/75/78/92/562757892.db2.gz KAYBFGCVDVUQHJ-PMERELPUSA-N 0 0 780.995 5.539 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544827 562757923 /nfs/dbraw/zinc/75/79/23/562757923.db2.gz KAYBFGCVDVUQHJ-SSEXGKCCSA-N 0 0 780.995 5.539 1 30 KKEFRN COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544854 562757946 /nfs/dbraw/zinc/75/79/46/562757946.db2.gz GOUUFVVBOJUOIM-PSXMRANNSA-N 0 0 808.039 8.708 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545332 562758048 /nfs/dbraw/zinc/75/80/48/562758048.db2.gz UHIJFHPHVXEEAI-GDLZYMKVSA-N 0 0 770.900 7.154 1 30 KKEFRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@H](O)c1ccc([C@@H](O)C(=NNc2ccccc2)c2cnc3cc([N+](=O)[O-])ccc3n2)cc1 ZINC000095550356 562760142 /nfs/dbraw/zinc/76/01/42/562760142.db2.gz OKJUCDRNHHHKOT-HQEDSIKJSA-N 0 0 736.705 6.195 1 30 KKEFRN N#Cc1c(Nc2ccc(Cl)cc2)nc(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(O)cc1 ZINC000095551697 562760390 /nfs/dbraw/zinc/76/03/90/562760390.db2.gz POQLRLYKAREJJD-UHFFFAOYSA-N 0 0 731.021 7.576 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccccc2-c2nc3ccccc3s2)nn1 ZINC000095551686 562760405 /nfs/dbraw/zinc/76/04/05/562760405.db2.gz NAWQBLQRTQWHAN-UHFFFAOYSA-N 0 0 754.466 9.533 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2c(Cl)cccc2Cl)ccc1O ZINC000095557927 562762248 /nfs/dbraw/zinc/76/22/48/562762248.db2.gz AZLCPYIJNUFMKJ-LVHGAWMBSA-N 0 0 657.575 8.695 1 30 KKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C ZINC000095558687 562762503 /nfs/dbraw/zinc/76/25/03/562762503.db2.gz CIHGETLJKNFXQD-NUAFNPKYSA-N 0 0 618.852 5.519 1 30 KKEFRN COc1cc([C@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095559351 562762673 /nfs/dbraw/zinc/76/26/73/562762673.db2.gz PMYMJPKVSQYYHQ-FGZHOGPDSA-N 0 0 510.974 5.489 1 30 KKEFRN C[C@@H]1CC[C@]2(C(=O)n3cnnc3)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000095559619 562762825 /nfs/dbraw/zinc/76/28/25/562762825.db2.gz SASQQDUBJZSLNT-WTCKNPPESA-N 0 0 519.730 6.324 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095560923 562763204 /nfs/dbraw/zinc/76/32/04/562763204.db2.gz QOOXCQFWUYVSGU-RPBOFIJWSA-N 0 0 613.574 6.106 1 30 KKEFRN O=C(CCCCCCCC(=O)ON1C(=O)CCC1=O)Oc1ccc2cc([C@H](C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1 ZINC000095562490 562763717 /nfs/dbraw/zinc/76/37/17/562763717.db2.gz VGEVTHYSFSIBAF-VZUYHUTRSA-N 0 0 775.855 6.403 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000095562646 562763756 /nfs/dbraw/zinc/76/37/56/562763756.db2.gz STJYEOCKNMDXQW-UHFFFAOYSA-N 0 0 718.826 8.246 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095563249 562763892 /nfs/dbraw/zinc/76/38/92/562763892.db2.gz LIDGXLMPYMRQQO-QHCPKHFHSA-N 0 0 690.682 5.617 1 30 KKEFRN 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(=O)n4cnnc4)CC[C@]23C)C1(C)C ZINC000095563943 562764089 /nfs/dbraw/zinc/76/40/89/562764089.db2.gz HBSUWWJCCXRHLY-OXMXYBLYSA-N 0 0 563.783 6.687 1 30 KKEFRN CC(C)(C)c1ccc(SC2=C[C@@]3(O)CC[C@@H](O)[C@@](Sc4ccc(C(C)(C)C)cc4)(C2=O)[C@H]3O)cc1 ZINC000095568270 562766420 /nfs/dbraw/zinc/76/64/20/562766420.db2.gz PQTKOUIZMUOGNW-SAYYPRSJSA-N 0 0 512.737 5.618 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095568439 562766606 /nfs/dbraw/zinc/76/66/06/562766606.db2.gz DNPODSWARYTKGF-GPNASLBKSA-N 0 0 569.743 5.026 3 30 KKEFRN C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1 ZINC000095569964 562767840 /nfs/dbraw/zinc/76/78/40/562767840.db2.gz NVFBPXDALITKAR-QPRWJDBQSA-N 0 0 667.822 6.005 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCOCCCC)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095570041 562767884 /nfs/dbraw/zinc/76/78/84/562767884.db2.gz WNTREEABRAYTGE-GIGWZHCTSA-N 0 0 506.728 5.526 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc32)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095570536 562768286 /nfs/dbraw/zinc/76/82/86/562768286.db2.gz FISNNXDJGQACOP-SYBRLPANSA-N 0 0 532.725 6.672 3 30 KKEFRN O=C(C1=C(OC2CCCCC2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095572207 562769315 /nfs/dbraw/zinc/76/93/15/562769315.db2.gz KDNBRPQIUJERHA-SANMLTNESA-N 0 0 548.481 6.106 1 30 KKEFRN CCCCCOC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O ZINC000095572154 562769363 /nfs/dbraw/zinc/76/93/63/562769363.db2.gz PBXZNWQSSWAGAV-RUZDIDTESA-N 0 0 536.470 5.963 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095572774 562769501 /nfs/dbraw/zinc/76/95/01/562769501.db2.gz LPKMREZHPWKPNF-WKZPCIAFSA-N 0 0 574.890 9.181 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)ON3C(=O)CCC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095575021 562770147 /nfs/dbraw/zinc/77/01/47/562770147.db2.gz FTTPEEDIGMLDEB-PBWYTAEDSA-N 0 0 553.784 6.612 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]1c1ccccc1)[C@@H]2c1ccccc1 ZINC000095575118 562770210 /nfs/dbraw/zinc/77/02/10/562770210.db2.gz PJVQXDSKKPSYQW-XRSDMRJBSA-N 0 0 740.851 9.308 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccccc2Br)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095577085 562770853 /nfs/dbraw/zinc/77/08/53/562770853.db2.gz ZHHPEOXVARRUTR-MHZLTWQESA-N 0 0 620.345 6.631 1 30 KKEFRN C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c2ncnc3N)C1 ZINC000095577484 562770979 /nfs/dbraw/zinc/77/09/79/562770979.db2.gz GDSKXDWCXDTSMQ-XMMPIXPASA-N 0 0 523.641 5.191 1 30 KKEFRN O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccccc1F ZINC000095578718 562771381 /nfs/dbraw/zinc/77/13/81/562771381.db2.gz FHRFYWWRDQILBW-UHFFFAOYSA-N 0 0 512.425 5.580 1 30 KKEFRN CCC/N=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OCc1ccc(Cn2cnc4c2ncnc4Cl)cc1)OCO3 ZINC000095579974 562771719 /nfs/dbraw/zinc/77/17/19/562771719.db2.gz XURTWKCEZNEVII-SEKWETGJSA-N 0 0 710.187 6.652 1 30 KKEFRN O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@@H](C(F)(F)F)C1 ZINC000095580551 562771863 /nfs/dbraw/zinc/77/18/63/562771863.db2.gz GQABHQZZYMNCSN-NSYGIPOTSA-N 0 0 607.929 7.191 1 30 KKEFRN CC1=C[C@]2(C)C(=C(C)[C@@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@@]5(O)C=C(C(=O)N5)C(=O)[C@H]2[C@@H]43)[C@@H]1C ZINC000095580817 562771936 /nfs/dbraw/zinc/77/19/36/562771936.db2.gz LLDBYBFRGSYHAF-AUDVADDZSA-N 0 0 527.705 5.397 1 30 KKEFRN CC(C)Nc1nc2c(cc(Cl)c(Cl)c2C(=O)N(C)C)n1C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1 ZINC000095581540 562772250 /nfs/dbraw/zinc/77/22/50/562772250.db2.gz VQMVPKAEWRRWNJ-UHFFFAOYSA-N 0 0 541.527 6.508 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C/c1ccc(OC(C)(C)C)cc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000095585950 562773825 /nfs/dbraw/zinc/77/38/25/562773825.db2.gz AGWVYRAGXRUTDB-XLQJYUIASA-N 0 0 666.819 5.499 1 30 KKEFRN CCOC(=O)c1c2c(sc1N1C3=C(C(=O)CC(C)(C)C3)C(c3cccs3)C3=C1CC(C)(C)CC3=O)CCCC2 ZINC000095587909 562774441 /nfs/dbraw/zinc/77/44/41/562774441.db2.gz IBTKUPFUDGDDNT-UHFFFAOYSA-N 0 0 563.785 7.755 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCCCC)[C@H]2OC(=O)[C@@]1(C)O ZINC000095589289 562774899 /nfs/dbraw/zinc/77/48/99/562774899.db2.gz ZDAQFASDEQBRLM-YNYWTGOMSA-N 0 0 748.907 6.059 1 30 KKEFRN N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(=O)c2ccccc2)CC1 ZINC000095589164 562774914 /nfs/dbraw/zinc/77/49/14/562774914.db2.gz UGVLCPJUTFALMZ-UHFFFAOYSA-N 0 0 525.077 7.060 1 30 KKEFRN Cc1cc2ccccc2nc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095591619 562775702 /nfs/dbraw/zinc/77/57/02/562775702.db2.gz AIWKUIJQKALMFA-UHFFFAOYSA-N 0 0 656.340 8.201 1 30 KKEFRN C=CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000095592499 562775951 /nfs/dbraw/zinc/77/59/51/562775951.db2.gz QWMCEWKMBRWRRX-KZOIKXMBSA-N 0 0 502.563 5.180 1 30 KKEFRN CCCCCCN1c2ccccc2[C@]2(C1=O)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc31)[C@@]21c2ccccc2NC1=O ZINC000095592917 562776045 /nfs/dbraw/zinc/77/60/45/562776045.db2.gz GTEOXLLMNXDGGH-GVBYMILNSA-N 0 0 571.681 5.518 1 30 KKEFRN Cc1ccc2[nH]c(-c3ccccc3)c([C@H]3C=C(c4ccc(Cl)cc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1 ZINC000095602182 562779927 /nfs/dbraw/zinc/77/99/27/562779927.db2.gz MPHDNBXWLWZLRJ-OAQYLSRUSA-N 0 0 572.024 6.900 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000095602508 562780111 /nfs/dbraw/zinc/78/01/11/562780111.db2.gz UBUPXEKWNRMJAE-KTKRTIGZSA-N 0 0 513.770 9.307 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccc(Cl)cc1)=C[C@H]3c1c2ccccc2[nH]c1-c1ccccc1 ZINC000095603566 562780603 /nfs/dbraw/zinc/78/06/03/562780603.db2.gz CALURYCEKPVCAU-FQEVSTJZSA-N 0 0 557.997 6.591 1 30 KKEFRN CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2C(C#N)(C#N)C(C#N)(C#N)C1 ZINC000095604067 562780809 /nfs/dbraw/zinc/78/08/09/562780809.db2.gz AXXDGIKDVLDXIL-IARZGTGTSA-N 0 0 539.661 5.143 3 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccccc1)=C[C@H]3c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000095605827 562781763 /nfs/dbraw/zinc/78/17/63/562781763.db2.gz AZOYGBCAAHWOHO-FQEVSTJZSA-N 0 0 557.997 6.591 1 30 KKEFRN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCN2CCOCC2)c2cccnc2)c1)C3 ZINC000095606153 562781943 /nfs/dbraw/zinc/78/19/43/562781943.db2.gz WZRBVVHQLFBQKT-GSGLOEFFSA-N 0 0 807.421 6.971 1 30 KKEFRN CCCCCCCCOc1ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)cc1 ZINC000095607624 562782921 /nfs/dbraw/zinc/78/29/21/562782921.db2.gz HXQIFGKUZQFMBG-DODZWMFYSA-N 0 0 795.971 6.530 1 30 KKEFRN C=C(C)[C@H]1C(=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 562783208 /nfs/dbraw/zinc/78/32/08/562783208.db2.gz SBRVLQPYUQUNHC-CSEFQCELSA-N 0 0 773.002 9.876 1 30 KKEFRN Cc1nccn1CCCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCCn4ccnc4C)cc3)C2=O)cc1 ZINC000095608409 562783503 /nfs/dbraw/zinc/78/35/03/562783503.db2.gz VZRXUBJZTOZFQY-YESHOFFLSA-N 0 0 564.730 7.245 1 30 KKEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095610005 562784147 /nfs/dbraw/zinc/78/41/47/562784147.db2.gz RBEXYWXIIUYFFI-ZETCQYMHSA-N 0 0 721.342 5.587 1 30 KKEFRN C=C(C)[C@H]1C(=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 562784318 /nfs/dbraw/zinc/78/43/18/562784318.db2.gz IIHADCNMIOPKBW-NMDOUMNCSA-N 0 0 768.004 7.651 1 30 KKEFRN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)[C@@H](O)c2nc3ccccc3s2)cc1 ZINC000095610593 562784525 /nfs/dbraw/zinc/78/45/25/562784525.db2.gz XDHZCIYLIIEAJR-YXQHTVODSA-N 0 0 840.041 5.067 1 30 KKEFRN C=C(C)O[C@@H]1[C@@H](COC(C)=O)O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095610786 562784611 /nfs/dbraw/zinc/78/46/11/562784611.db2.gz IHCMFHIGTLGYHT-WNNNZPOWSA-N 0 0 779.786 6.203 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCCN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000095612138 562785261 /nfs/dbraw/zinc/78/52/61/562785261.db2.gz PDCSYBRMRYSJDP-IPTRRSJPSA-N 0 0 764.396 8.481 1 30 KKEFRN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCc2ccccc2)c2cccnc2)c1)C3 ZINC000095612231 562785358 /nfs/dbraw/zinc/78/53/58/562785358.db2.gz RFMBHTGKFFEZJO-KCAVDKSYSA-N 0 0 784.386 8.839 1 30 KKEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](O)[C@H]1OC[C@H](C)CC ZINC000095612639 562785695 /nfs/dbraw/zinc/78/56/95/562785695.db2.gz WAWLFJSWSSHGMA-CJKXBQRESA-N 0 0 807.934 5.349 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC4(CC(c5ccccc5)=NO4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095612739 562785784 /nfs/dbraw/zinc/78/57/84/562785784.db2.gz MBESHNJYUQJFTA-SSEXGKCCSA-N 0 0 742.924 6.976 1 30 KKEFRN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1 ZINC000095615399 562787277 /nfs/dbraw/zinc/78/72/77/562787277.db2.gz KKGIRNKDROZWMM-YKXUKSTASA-N 0 0 780.963 5.994 1 30 KKEFRN CCc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2c(OCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)n1 ZINC000095616251 562787842 /nfs/dbraw/zinc/78/78/42/562787842.db2.gz SXYKHDBIYISPOU-UHFFFAOYSA-N 0 0 746.450 8.572 1 30 KKEFRN COc1ccc(C#Cc2cccc(-c3nc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc4c3[C@@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095869031 562789937 /nfs/dbraw/zinc/78/99/37/562789937.db2.gz GUFMVZZRJAQVLV-DVLZEGEWSA-N 0 0 699.873 7.786 1 30 KKEFRN O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1cc(Cl)ccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 ZINC000096269745 562792987 /nfs/dbraw/zinc/79/29/87/562792987.db2.gz ACEKJSVJSPWCFJ-QEJYEJBOSA-N 0 0 664.205 7.857 1 30 KKEFRN Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1 ZINC000096272262 562794032 /nfs/dbraw/zinc/79/40/32/562794032.db2.gz OMJBIVQFVWRCFH-KFSBURAESA-N 0 0 688.777 6.849 1 30 KKEFRN Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@]32c3cccc4cccc(c34)C2=O)cc1 ZINC000096272742 562794207 /nfs/dbraw/zinc/79/42/07/562794207.db2.gz RVVSWWHORXKGJZ-QATLYCBZSA-N 0 0 570.758 6.605 1 30 KKEFRN CCOc1cc([C@@H](Nc2ccc3c(cc[nH+]c3N)c2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C ZINC000096284564 562795180 /nfs/dbraw/zinc/79/51/80/562795180.db2.gz JMQSBZFTYXIKKK-HHHXNRCGSA-N 0 0 548.665 5.810 1 30 KKEFRN N#C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccco1)Cc1cnccc1-c1ccccc1F ZINC000096285080 562795422 /nfs/dbraw/zinc/79/54/22/562795422.db2.gz QZQXNVZHZCZSCS-VWLOTQADSA-N 0 0 533.447 7.785 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCCC(=O)NO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286405 562796135 /nfs/dbraw/zinc/79/61/35/562796135.db2.gz DTJYXVIPQULTRZ-HYYVTZFESA-N 0 0 648.709 5.451 1 30 KKEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286410 562796140 /nfs/dbraw/zinc/79/61/40/562796140.db2.gz WCTKRCRAZCFSSL-YZCUKXFTSA-N 0 0 634.682 5.061 1 30 KKEFRN C[C@H]([C@@H](O)[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000096901932 562797224 /nfs/dbraw/zinc/79/72/24/562797224.db2.gz DTSGJQCLKYFFBC-QCGJQKHGSA-N 0 0 742.610 6.227 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC[C@@H]3/C(=N\N=C3/SCC(=O)N3C3CCCC3)C[C@@]21C ZINC000096902243 562797339 /nfs/dbraw/zinc/79/73/39/562797339.db2.gz SFADCZISEXRVJO-XBVNLOQOSA-N 0 0 581.955 9.728 1 30 KKEFRN COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CC[C@@H]1OC1(C)C)C=C6)C2=O ZINC000096903846 562798058 /nfs/dbraw/zinc/79/80/58/562798058.db2.gz UONSIJYWYKPEDK-BLMJQLFQSA-N 0 0 672.815 6.842 1 30 KKEFRN CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)c1ccccc1)C2(C)C ZINC000096904334 562798296 /nfs/dbraw/zinc/79/82/96/562798296.db2.gz KDQHHGQIEDEXPF-DQPUDTEZSA-N 0 0 622.799 5.486 1 30 KKEFRN CCCCC/C=C\CCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(=O)c1ccccc1)C2(C)C ZINC000096904335 562798308 /nfs/dbraw/zinc/79/83/08/562798308.db2.gz YCOLTBGTEROMHU-SCVXIUEASA-N 0 0 620.783 5.262 1 30 KKEFRN COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@@H+](C4CC(c5cc(C#N)ccc5F)C4)C[C@@H]3C(=O)[O-])c2c1 ZINC000096905569 562798548 /nfs/dbraw/zinc/79/85/48/562798548.db2.gz BKFPSRKQQPSRMK-ALKSUCKLSA-N 0 0 517.601 5.037 1 30 KKEFRN C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)CCCCCCCCC ZINC000096906145 562798683 /nfs/dbraw/zinc/79/86/83/562798683.db2.gz NFCYJOSYKJZRIJ-UHNTWSMTSA-N 0 0 584.794 6.024 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@]4(C[C@@H](c5ccc(Br)cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906665 562798788 /nfs/dbraw/zinc/79/87/88/562798788.db2.gz AODICUCFAVBLJG-MOYXZHAHSA-N 0 0 520.423 5.868 1 30 KKEFRN CC1=C2[C@H]3OC(=O)[C@]4(C[C@H](c5cc(Cl)ccc5Cl)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906667 562798812 /nfs/dbraw/zinc/79/88/12/562798812.db2.gz ZUSJKJWRGDYPIV-PIQDBNPISA-N 0 0 510.417 6.412 1 30 KKEFRN COc1cc(/C=C/C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096907924 562799300 /nfs/dbraw/zinc/79/93/00/562799300.db2.gz UXYUTANPDBVRDK-JOBJLJCHSA-N 0 0 643.652 6.824 1 30 KKEFRN CC(=O)Oc1cc(-c2c3c(cc4ccc5c(c42)OCO5)C(=O)OC3)ccc1OCCCCCCCCC#N ZINC000096909755 562799725 /nfs/dbraw/zinc/79/97/25/562799725.db2.gz XMVIOXTXQGBNAV-UHFFFAOYSA-N 0 0 515.562 6.464 1 30 KKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c(SCC)n6CCC)n5)ccc4[C@@H]3CC[C@@]21C ZINC000096909965 562799853 /nfs/dbraw/zinc/79/98/53/562799853.db2.gz RPXOKTYWKJDGDD-VRXSINROSA-N 0 0 610.799 8.167 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000096910770 562800071 /nfs/dbraw/zinc/80/00/71/562800071.db2.gz YWWPPKPGJGQHCS-BCEPYBLISA-N 0 0 531.778 5.999 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 ZINC000096910919 562800133 /nfs/dbraw/zinc/80/01/33/562800133.db2.gz MJRBIOBGLNVVED-UHFFFAOYSA-N 0 0 668.772 6.385 1 30 KKEFRN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000096910926 562800135 /nfs/dbraw/zinc/80/01/35/562800135.db2.gz MDOLQJGTROCQMW-UHFFFAOYSA-N 0 0 637.802 6.785 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1 ZINC000096910933 562800137 /nfs/dbraw/zinc/80/01/37/562800137.db2.gz ZSAMULDXGYPJNE-UHFFFAOYSA-N 0 0 648.785 6.348 1 30 KKEFRN CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000096910925 562800141 /nfs/dbraw/zinc/80/01/41/562800141.db2.gz IIFHTVVJFGXJLI-UHFFFAOYSA-N 0 0 666.844 6.543 1 30 KKEFRN Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(C)cc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922447 562801813 /nfs/dbraw/zinc/80/18/13/562801813.db2.gz ZPLQIXMICKJKEC-XODNFHPESA-N 0 0 515.415 5.571 1 30 KKEFRN Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922443 562801836 /nfs/dbraw/zinc/80/18/36/562801836.db2.gz BBKFQITWZYIDLU-KVSWJAHQSA-N 0 0 519.378 5.402 1 30 KKEFRN CO[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000096922403 562801837 /nfs/dbraw/zinc/80/18/37/562801837.db2.gz PPZXDUFPMKSAJC-SQRKLTNRSA-N 0 0 500.720 5.542 1 30 KKEFRN Cc1ccc(-c2nc3ccc(Br)cn3c2/C=N/OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1 ZINC000096922576 562801887 /nfs/dbraw/zinc/80/18/87/562801887.db2.gz PWZDBLOIRGOPPL-KKMKTNMSSA-N 0 0 546.385 5.171 1 30 KKEFRN Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922578 562801889 /nfs/dbraw/zinc/80/18/89/562801889.db2.gz AFVWIIZWFOEVIG-UVHMKAGCSA-N 0 0 501.388 5.263 1 30 KKEFRN CCOC(=O)COc1ccc(C(=O)/C=C/c2cc3cc(C(=O)OCC)c(=O)oc3c(C(C)(C)C)c2)cc1 ZINC000096924072 562802225 /nfs/dbraw/zinc/80/22/25/562802225.db2.gz AOYQFBPERHTADY-MDWZMJQESA-N 0 0 506.551 5.105 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Oc1c(I)c(C3(O)CCCCC3)oc(=O)c1[C@H]2c1ccc(F)cc1 ZINC000096926813 562802353 /nfs/dbraw/zinc/80/23/53/562802353.db2.gz BPBZSZXIZLADIB-SFHVURJKSA-N 0 0 564.391 5.703 1 30 KKEFRN CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)cc1)c1ccccc1 ZINC000096926985 562802512 /nfs/dbraw/zinc/80/25/12/562802512.db2.gz SAWODNJDQZCNTR-JPYDVTDNSA-N 0 0 724.906 5.551 1 30 KKEFRN C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1 ZINC000096927093 562802559 /nfs/dbraw/zinc/80/25/59/562802559.db2.gz QFCBYPOIIHAKMS-MSDKTVFASA-N 0 0 600.708 6.149 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O ZINC000096928442 562802885 /nfs/dbraw/zinc/80/28/85/562802885.db2.gz IOFXSNNIVTWGOH-UTLPMFLDSA-N 0 0 504.623 6.387 1 30 KKEFRN CN(C)[C@@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@](C)(c3ccccc3)N(C)C)cc2)cc1)c1ccccc1 ZINC000096928528 562802890 /nfs/dbraw/zinc/80/28/90/562802890.db2.gz JPRDIBZCEVEIIN-PILDEOJGSA-N 0 0 752.960 5.899 1 30 KKEFRN CC(=O)N(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C(C)=O)cc2)cc1)c1ccccc1 ZINC000096928539 562802924 /nfs/dbraw/zinc/80/29/24/562802924.db2.gz CMCOZOKAHCLZDS-ATUXXYJQSA-N 0 0 780.926 5.385 1 30 KKEFRN O=C(C(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 ZINC000096929282 562803032 /nfs/dbraw/zinc/80/30/32/562803032.db2.gz QBDBQLXGEBWRRG-BIDHLLRRSA-N 0 0 676.666 6.700 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(N=Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096929771 562803131 /nfs/dbraw/zinc/80/31/31/562803131.db2.gz ROJJXYQJOILKKA-WHEQSVCYSA-N 0 0 648.845 9.102 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccc(-c3nc4c(ccc5ccccc45)o3)cc2)nn1 ZINC000096929828 562803156 /nfs/dbraw/zinc/80/31/56/562803156.db2.gz FRYXZTYHHTUHLZ-UHFFFAOYSA-N 0 0 688.444 8.947 1 30 KKEFRN CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=C(Cl)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000096932662 562803454 /nfs/dbraw/zinc/80/34/54/562803454.db2.gz NNXSGTMTWHSRNL-YPUSRWIYSA-N 0 0 536.072 6.735 1 30 KKEFRN CCOP(=O)(OCC)[C@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(C)c1 ZINC000096932707 562803501 /nfs/dbraw/zinc/80/35/01/562803501.db2.gz YEHUZYGWFHPHCO-OUBNOZQMSA-N 0 0 627.788 7.720 1 30 KKEFRN CCOP(=O)(OCC)[C@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1ccccc1 ZINC000096932699 562803536 /nfs/dbraw/zinc/80/35/36/562803536.db2.gz SINFUWYDGMUNGG-SXTFYJMJSA-N 0 0 613.761 7.412 1 30 KKEFRN CCOP(=O)(OCC)[C@@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(Cl)c1 ZINC000096935430 562804119 /nfs/dbraw/zinc/80/41/19/562804119.db2.gz DPGIQLDQKWBBRE-SSXXBGJTSA-N 0 0 648.206 8.065 1 30 KKEFRN CCOP(=O)(OCC)[C@H](NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@@H]12)c1cccc(Cl)c1 ZINC000096935429 562804127 /nfs/dbraw/zinc/80/41/27/562804127.db2.gz DPGIQLDQKWBBRE-RPNNYWJASA-N 0 0 648.206 8.065 1 30 KKEFRN COc1ccc2nc(Oc3ccc(F)cc3)c(-c3c(C#N)c4nc5cc(C)ccc5n4c(N)c3C#N)cc2c1 ZINC000098082662 562805296 /nfs/dbraw/zinc/80/52/96/562805296.db2.gz XYVRSOHZBKOQQJ-UHFFFAOYSA-N 0 0 514.520 6.277 1 30 KKEFRN O=C([O-])c1cc(-c2ccccc2)[n+](C/C(=N/N=C2/N=C(c3ccccc3)CS2)c2ccccc2)c2ccccc12 ZINC000098083642 562805476 /nfs/dbraw/zinc/80/54/76/562805476.db2.gz RQBQTURAHMDLPS-OJIOBTQGSA-O 0 0 541.656 6.489 1 30 KKEFRN CCCCCC=Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000098084622 562805718 /nfs/dbraw/zinc/80/57/18/562805718.db2.gz ORBZJWPBIYQQMP-UZWMFBFFSA-N 0 0 505.670 7.557 1 30 KKEFRN COC(=O)N1CCc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C3CC3)nc2C1 ZINC000098185391 562805904 /nfs/dbraw/zinc/80/59/04/562805904.db2.gz JSQSTBVSEYJBFD-UHFFFAOYSA-N 0 0 523.637 5.279 1 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562832687 /nfs/dbraw/zinc/83/26/87/562832687.db2.gz YVIIRSKNNANXSZ-ZJZGAYNASA-N 0 0 513.764 5.073 1 30 KKEFRN Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2OC(F)(F)F)cn1 ZINC000141621258 562833623 /nfs/dbraw/zinc/83/36/23/562833623.db2.gz JNUQAYABTZKTEL-UHFFFAOYSA-N 0 0 500.378 5.776 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3C#CC#C[C@@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000143358315 562834952 /nfs/dbraw/zinc/83/49/52/562834952.db2.gz BFGRTJZGAMDLML-LAJRHNKVSA-N 0 0 500.723 5.712 1 30 in-vitro KKEFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4cccc(-c5cnc(C#N)cn5)c4)o3)nc2s1 ZINC000144520404 562836322 /nfs/dbraw/zinc/83/63/22/562836322.db2.gz JLMPUWMZEBHURT-UHFFFAOYSA-N 0 0 510.535 5.129 1 30 KKEFRN C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000145617246 562837407 /nfs/dbraw/zinc/83/74/07/562837407.db2.gz GOLFMGJVINWTIM-CQSZACIVSA-N 0 0 569.543 5.415 1 30 KKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CC[C@H](F)C3)nc21 ZINC000145869470 562837745 /nfs/dbraw/zinc/83/77/45/562837745.db2.gz XGBQXVNEYMUPET-NRFANRHFSA-N 0 0 509.589 5.679 1 30 KKEFRN COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CC[C@@H](c3cccc(Cl)c3)OC1=O)c1nc(C#N)c-2[nH]1 ZINC000147469442 562839387 /nfs/dbraw/zinc/83/93/87/562839387.db2.gz UVNQNQVOCFGZCT-ZODMCCGTSA-N 0 0 607.067 5.932 1 30 KKEFRN COC(=O)N1CCc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)nc2[C@@H]1C ZINC000150194518 562842934 /nfs/dbraw/zinc/84/29/34/562842934.db2.gz GYTLOWQBQPZVKG-FQEVSTJZSA-N 0 0 511.626 5.271 1 30 KKEFRN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1cccc(NC(=O)CNC(=S)N=C2C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)c1 ZINC000150519746 562843499 /nfs/dbraw/zinc/84/34/99/562843499.db2.gz JJRIXPZOUAXUDC-OUCJSPFXSA-N 0 0 852.797 8.097 1 30 KKEFRN Nc1c2c(nc(=S)n1-c1ccc(Cl)cc1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000150549939 562844544 /nfs/dbraw/zinc/84/45/44/562844544.db2.gz YXLLWQMPGWJGDZ-DEOSSOPVSA-N 0 0 659.020 6.913 1 30 KKEFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000150567419 562845023 /nfs/dbraw/zinc/84/50/23/562845023.db2.gz CFZIGNBQLGLMPF-HBNTYKKESA-N 0 0 841.369 5.106 1 30 KKEFRN O=C(CCc1ccccc1)O[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1OCCOC(=O)Nc1ccccc1 ZINC000150572651 562845172 /nfs/dbraw/zinc/84/51/72/562845172.db2.gz OEZGADJDGFAVJX-JCDQDOPTSA-N 0 0 885.648 6.359 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(CCC)O[C@]21C ZINC000150574991 562845251 /nfs/dbraw/zinc/84/52/51/562845251.db2.gz IRMFTWFVMKFFMI-SMLHGJQPSA-N 0 0 703.870 5.964 1 30 KKEFRN Cc1cc(/N=C2/c3cc([N+](=O)[O-])ccc3N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000150576738 562845328 /nfs/dbraw/zinc/84/53/28/562845328.db2.gz SYSJGCYHWYKYEN-ZXPTYKNPSA-N 0 0 645.993 5.122 1 30 KKEFRN CCc1ccc2c(c1)/C(=N\c1c(CC)cc(Cc3cc(CC)c(/N=C4/c5cc(CC)ccc5N(CC)C4=O)c(CC)c3Cl)c(Cl)c1CC)C(=O)N2CC ZINC000150576770 562845337 /nfs/dbraw/zinc/84/53/37/562845337.db2.gz IFELZMOWNHMHCP-KNJPPFQYSA-N 0 0 749.827 10.933 1 30 KKEFRN Cc1cc(/N=C2/c3cc(OC(F)(F)F)ccc3N(S(=O)(=O)C(F)(F)F)C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000150577206 562845338 /nfs/dbraw/zinc/84/53/38/562845338.db2.gz PHTFBWRHMIJIRA-UCMJSZAQSA-N 0 0 631.894 5.665 1 30 KKEFRN CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c43)C2=O)nn1 ZINC000150590939 562846173 /nfs/dbraw/zinc/84/61/73/562846173.db2.gz GTMNWBKFVHLSDR-UHFFFAOYSA-N 0 0 677.692 7.720 1 30 KKEFRN CCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCC)[C@@H](O[C@@H]1O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]1O)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000150591369 562846258 /nfs/dbraw/zinc/84/62/58/562846258.db2.gz ILEKHKCCMJDSAD-JEZDJDCQSA-N 0 0 828.949 6.142 1 30 KKEFRN O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4oc([C@@H]5CCCN5C(=O)Cc5ccccc5)nc4c3)ccc2o1 ZINC000150598864 562846905 /nfs/dbraw/zinc/84/69/05/562846905.db2.gz DIAYANOAQJNEHR-HEVIKAOCSA-N 0 0 634.736 7.181 1 30 KKEFRN O=C(Cc1cc(I)c(Oc2cc(I)c(OC[C@H]3CO3)c(I)c2)c(I)c1)OC[C@@H]1CO1 ZINC000150604980 562847702 /nfs/dbraw/zinc/84/77/02/562847702.db2.gz YYBLLAGIKZGWNI-QWHCGFSZSA-N 0 0 859.958 5.159 1 30 KKEFRN COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(C#Cc2ccc(-c3cc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4s3)cc2)c[nH]1)C(C)C ZINC000150605019 562847728 /nfs/dbraw/zinc/84/77/28/562847728.db2.gz PDSAYLFXMOVMQH-SKBOWONRSA-N 0 0 770.957 5.995 1 30 KKEFRN COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2cc(C#Cc3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)ccc2[nH]1)C(C)C ZINC000150605288 562847758 /nfs/dbraw/zinc/84/77/58/562847758.db2.gz PCMPANVBPPRKDX-OXTACIITSA-N 0 0 821.017 7.148 1 30 KKEFRN CCCCCCCCCCCCCCCCCN(SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC)C(=O)OCc1ccccc1 ZINC000150608897 562848200 /nfs/dbraw/zinc/84/82/00/562848200.db2.gz UHDFJELQOXNCTK-UHFFFAOYSA-N 0 0 721.017 12.390 1 30 KKEFRN CCCCCCC[C@@H]1[C@H](CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000150610723 562848389 /nfs/dbraw/zinc/84/83/89/562848389.db2.gz XVZZSRVIPPWEJZ-XISNJYGQSA-N 0 0 665.849 5.899 1 30 KKEFRN COc1ccc(C/C(=N/[O-])C(=O)NCCc2cc(Br)c(OCCC[NH+](C)C)c(Br)c2)cc1Br ZINC000150611787 562848500 /nfs/dbraw/zinc/84/85/00/562848500.db2.gz RCOAHKXJTMBQLI-RRAHZORUSA-N 0 0 650.206 5.045 1 30 KKEFRN CCc1c(N(Cc2ccc(C(F)(F)F)c(F)c2)S(=O)(=O)c2ccccc2)nc2c(C(F)(F)F)cccn12 ZINC000167651318 562851055 /nfs/dbraw/zinc/85/10/55/562851055.db2.gz GZPHYQSQZXAVDO-UHFFFAOYSA-N 0 0 545.480 6.469 1 30 KKEFRN CCCCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O ZINC000169291319 562851894 /nfs/dbraw/zinc/85/18/94/562851894.db2.gz LGOZXNLEMXJIMS-WYGUWZMOSA-N 0 0 729.872 5.129 1 30 in-vivo KKEFRN O[C@H](CN1c2cccc(-c3cccc(Cl)c3Cl)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000169293257 562852070 /nfs/dbraw/zinc/85/20/70/562852070.db2.gz HPYRBJWRQWLGLH-IFMALSPDSA-N 0 0 582.343 8.314 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/O[C@H]6C=CCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297783 562852578 /nfs/dbraw/zinc/85/25/78/562852578.db2.gz OCEAZIGNHSBUJM-IBYIXRJNSA-N 0 0 623.831 7.228 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OCc6cccnc6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297760 562852582 /nfs/dbraw/zinc/85/25/82/562852582.db2.gz KIBSOLTULMNUCQ-AAKBHYOOSA-N 0 0 634.814 6.714 1 30 KKEFRN N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@@H](CCc3ccccc3)[C@H](O)[C@H]2Cc2ccccc2)c1 ZINC000169304543 562853320 /nfs/dbraw/zinc/85/33/20/562853320.db2.gz MHLVDKMRDDJFBG-GMTSZFNJSA-N 0 0 540.667 5.841 1 30 KKEFRN CN(C)c1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(N(C)C)c4ccccc34)cc2)c2ccccc21 ZINC000169306876 562853648 /nfs/dbraw/zinc/85/36/48/562853648.db2.gz DRXOADIQQZHJHZ-BLVCXSLXSA-N 0 0 524.664 7.917 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2cccc(Cl)c2)cc1 ZINC000169309610 562854384 /nfs/dbraw/zinc/85/43/84/562854384.db2.gz IIZYNSHNXIKFHS-YYDJUVGSSA-N 0 0 668.625 9.492 1 30 KKEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310765 562854955 /nfs/dbraw/zinc/85/49/55/562854955.db2.gz RRXRBGRCZWKFLK-MUUNZHRXSA-N 0 0 628.556 5.495 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3Br)c3ccccc23)c2c1C=CC(C)(C)O2 ZINC000169311473 562855130 /nfs/dbraw/zinc/85/51/30/562855130.db2.gz UVMFAXXHHFFJHZ-WYMLVPIESA-N 0 0 528.446 7.541 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311511 562855205 /nfs/dbraw/zinc/85/52/05/562855205.db2.gz IKSKRQXHVURXBT-QXYPEYEASA-N 0 0 565.673 5.630 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cccc3c2ccn3Cc2cccc(Br)c2)c2c1C=CC(C)(C)O2 ZINC000169311483 562855207 /nfs/dbraw/zinc/85/52/07/562855207.db2.gz ILEMWQHFKIKOQC-ZRDIBKRKSA-N 0 0 528.446 7.541 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cccc3ccn(Cc4cccc(Br)c4)c32)c2c1C=CC(C)(C)O2 ZINC000169311861 562855235 /nfs/dbraw/zinc/85/52/35/562855235.db2.gz BIGIQLKTFUQGDD-ZRDIBKRKSA-N 0 0 528.446 7.541 1 30 KKEFRN CCCCCCCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 ZINC000169313094 562855554 /nfs/dbraw/zinc/85/55/54/562855554.db2.gz XFJMYFDCGODBGZ-UHFFFAOYSA-N 0 0 535.689 5.001 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1ccccc1OC(F)(F)C(F)F)C(F)(F)F ZINC000169315221 562855794 /nfs/dbraw/zinc/85/57/94/562855794.db2.gz WEKCYYOZRPLHHD-TZIWHRDSSA-N 0 0 599.421 7.352 1 30 KKEFRN COc1ccc2cc(C#Cc3ccc(-n4c(/C=C/c5ccc6ccccc6c5)nc5ccccc5c4=O)c(C)c3)ccc2c1 ZINC000169321527 562856681 /nfs/dbraw/zinc/85/66/81/562856681.db2.gz IMAOMYQPBAMEKK-CJLVFECKSA-N 0 0 568.676 8.579 1 30 KKEFRN O=C(/C=C/c1ccc(OCc2ccc(I)cc2)cc1)/C=C/c1cccc(Cl)c1Cl ZINC000169322204 562856811 /nfs/dbraw/zinc/85/68/11/562856811.db2.gz MILQYBJHNZYGQY-IWFZMGPQSA-N 0 0 535.208 7.473 1 30 KKEFRN COC(=O)/C=C1/S/C(=N\C(=O)c2ccccc2Br)N(c2ccc(Cl)cc2Cl)C1=O ZINC000169324802 562857545 /nfs/dbraw/zinc/85/75/45/562857545.db2.gz AODWADOSYCRVKN-XNMCOPNFSA-N 0 0 514.184 5.089 1 30 KKEFRN C=CCCCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCCCC=C ZINC000169326446 562857809 /nfs/dbraw/zinc/85/78/09/562857809.db2.gz KVYQMPPEMGTSSF-BBAUSIIJSA-N 0 0 557.732 6.090 1 30 KKEFRN 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(=O)/C(=N/O)C[C@@]34C)[C@@H]2C1 ZINC000169327973 562858210 /nfs/dbraw/zinc/85/82/10/562858210.db2.gz NOROGQZQFLDPCS-XMYVRUPGSA-N 0 0 511.703 6.149 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H]2[C@H]1Oc1nc(=N)ccn12 ZINC000169329240 562858448 /nfs/dbraw/zinc/85/84/48/562858448.db2.gz WDOVJZQMOGMVDX-XBNBSNJVSA-N 0 0 545.765 6.523 1 30 KKEFRN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342489 562860995 /nfs/dbraw/zinc/86/09/95/562860995.db2.gz LLDSXPXAKDEOOZ-PGFYKJRFSA-N 0 0 534.052 5.471 1 30 KKEFRN C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000169343028 562861066 /nfs/dbraw/zinc/86/10/66/562861066.db2.gz RMVLKENOGNJIFT-SVBPBHIXSA-N 0 0 656.451 6.998 1 30 KKEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1 ZINC000169344504 562861379 /nfs/dbraw/zinc/86/13/79/562861379.db2.gz UIZFPYLXHFZQHN-JGWSBFIMSA-N 0 0 645.800 5.831 1 30 KKEFRN CCCCCCCCCCC[C@@H](CCOc1ccc(C(=O)OC)cc1)OS(=O)(=O)c1ccc(C)cc1 ZINC000169344806 562861477 /nfs/dbraw/zinc/86/14/77/562861477.db2.gz LLFIJVDLZHOUDL-MHZLTWQESA-N 0 0 518.716 7.246 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000169345607 562861654 /nfs/dbraw/zinc/86/16/54/562861654.db2.gz AZPUOJLWFSIAEC-YAGSLNJISA-N 0 0 592.688 7.709 1 30 KKEFRN CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)c(C)c3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O ZINC000169346548 562861804 /nfs/dbraw/zinc/86/18/04/562861804.db2.gz JPACLMYSZXUFER-UHFFFAOYSA-N 0 0 578.982 5.616 1 30 KKEFRN CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=S)N1 ZINC000169349029 562862402 /nfs/dbraw/zinc/86/24/02/562862402.db2.gz BQIVJOPYYORORN-OAQYLSRUSA-N 0 0 530.524 5.193 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)(C)C)C1=O ZINC000169349411 562862513 /nfs/dbraw/zinc/86/25/13/562862513.db2.gz DDGLEKLITDIHCD-HHHXNRCGSA-N 0 0 630.501 8.291 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000169349422 562862514 /nfs/dbraw/zinc/86/25/14/562862514.db2.gz PJAPWIDTOIAQFH-XMMPIXPASA-N 0 0 558.394 7.113 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1 ZINC000169349681 562862704 /nfs/dbraw/zinc/86/27/04/562862704.db2.gz KQYDPVOKMJJFAX-ONOMSOESSA-N 0 0 552.472 6.415 1 30 KKEFRN Nc1nc(C(F)(F)F)cc(=O)n1Cc1cn(-c2nn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3nc(C(F)(F)F)ccc23)nn1 ZINC000169351937 562863015 /nfs/dbraw/zinc/86/30/15/562863015.db2.gz ONYYSGSOOLGMAU-UHFFFAOYSA-N 0 0 891.387 7.636 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3cc(F)c(F)c(F)c3)C2=O)cc1 ZINC000169351876 562863021 /nfs/dbraw/zinc/86/30/21/562863021.db2.gz OVHAIWNMWMNECG-MMQFJNOCSA-N 0 0 650.654 7.001 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCCC3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353261 562863419 /nfs/dbraw/zinc/86/34/19/562863419.db2.gz YKYNOJOHNWMVFE-YSWVDNRSSA-N 0 0 611.849 5.505 1 30 KKEFRN COc1ccc(/C=N/c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)cc1 ZINC000169353786 562863569 /nfs/dbraw/zinc/86/35/69/562863569.db2.gz JVUBMVSZIRWAGQ-WXEBXXLGSA-N 0 0 556.542 5.075 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H](OC(C)=O)[C@@H]2C4=CC(C)(C)OC2(C)C)C2=C([C@H]31)[C@@]1(C)[C@H](C2)CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](OC(C)=O)CC[C@@]21C ZINC000169370277 562864758 /nfs/dbraw/zinc/86/47/58/562864758.db2.gz MLMIZOPSLIXMKT-AYNWRBSXSA-N 0 0 776.027 9.554 1 30 KKEFRN CC(=O)N[C@H]1CCN(c2nc(CO[C@@H](c3cncn3C)c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)ccc2C#N)C1 ZINC000169373385 562864891 /nfs/dbraw/zinc/86/48/91/562864891.db2.gz BNHGUWSAFIQWGI-QABMSTFYSA-N 0 0 599.617 5.265 1 30 KKEFRN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNCCCN1CCCC1=O)C(=O)C(=O)C3C(C)C)C(=CNCCCN1CCCC1=O)C(=O)C(=O)C2C(C)C ZINC000169517290 562864938 /nfs/dbraw/zinc/86/49/38/562864938.db2.gz UIEZMUZBYWKNSM-DHQAUHHZSA-N 0 0 766.936 6.283 1 30 KKEFRN CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1 ZINC000169698947 562867508 /nfs/dbraw/zinc/86/75/08/562867508.db2.gz WZFZQZOSUXXMQH-JOMNFKBKSA-N 0 0 576.072 5.262 1 30 KKEFRN CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCC(F)(F)C(F)(F)F)c(N4CCC(F)(F)CC4)cc3n2CC(F)F)c1Cl ZINC000169700948 562867842 /nfs/dbraw/zinc/86/78/42/562867842.db2.gz LBIYJHFELYTLFG-UHFFFAOYSA-N 0 0 749.506 8.177 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)c2c(O)cccc2F)c1Cl ZINC000169701047 562867880 /nfs/dbraw/zinc/86/78/80/562867880.db2.gz MHMOEVBJUKPCEL-UHFFFAOYSA-N 0 0 749.515 7.859 1 30 KKEFRN Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)Nc3ccc(F)c(Cl)c3)cc2nc1Nc1c(Cl)ccc(CNC(=O)[C@@](C)(O)C(F)(F)F)c1Cl ZINC000169701050 562867972 /nfs/dbraw/zinc/86/79/72/562867972.db2.gz JZODZWFFSSQYHS-SSEXGKCCSA-N 0 0 783.960 8.377 1 30 KKEFRN Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C#N)ccc43)s2)c1 ZINC000169704399 562868969 /nfs/dbraw/zinc/86/89/69/562868969.db2.gz OKUYRLXBCYKBOD-RUZDIDTESA-N 0 0 507.541 6.115 1 30 KKEFRN COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN2CCOCC2)c1 ZINC000169704797 562869133 /nfs/dbraw/zinc/86/91/33/562869133.db2.gz OSMXCUXDGYBNAC-UHFFFAOYSA-N 0 0 519.605 5.080 1 30 KKEFRN COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1 ZINC000169705511 562869417 /nfs/dbraw/zinc/86/94/17/562869417.db2.gz IQYWWOVGZNKRNH-JOCHJYFZSA-N 0 0 532.963 5.352 1 30 KKEFRN COc1ccccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705513 562869423 /nfs/dbraw/zinc/86/94/23/562869423.db2.gz GWDRXXNKBIDONN-RUZDIDTESA-N 0 0 500.961 6.554 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705560 562869446 /nfs/dbraw/zinc/86/94/46/562869446.db2.gz DMPHYLLCQIYWRV-AREMUKBSSA-N 0 0 546.458 6.966 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O ZINC000169705563 562869461 /nfs/dbraw/zinc/86/94/61/562869461.db2.gz AISRPLVGFXVXMM-DEOSSOPVSA-N 0 0 563.445 5.356 1 30 KKEFRN COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2ccc(C#N)cc2C)C3=O)c(OC)n1 ZINC000169705583 562869497 /nfs/dbraw/zinc/86/94/97/562869497.db2.gz DIZPOBZOWAGISE-HSZRJFAPSA-N 0 0 529.000 5.522 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705616 562869501 /nfs/dbraw/zinc/86/95/01/562869501.db2.gz ACEGVIRLYYSHCR-MHZLTWQESA-N 0 0 537.023 6.184 1 30 KKEFRN COc1ncc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O ZINC000169705612 562869509 /nfs/dbraw/zinc/86/95/09/562869509.db2.gz FJJGHVXBAGOLIZ-DEOSSOPVSA-N 0 0 550.421 6.796 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O ZINC000169705615 562869512 /nfs/dbraw/zinc/86/95/12/562869512.db2.gz ACEGVIRLYYSHCR-HHHXNRCGSA-N 0 0 537.023 6.184 1 30 KKEFRN CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 ZINC000169705619 562869526 /nfs/dbraw/zinc/86/95/26/562869526.db2.gz ZIFLFKDGLAKUMD-MUUNZHRXSA-N 0 0 584.076 6.224 1 30 KKEFRN CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1 ZINC000169705635 562869533 /nfs/dbraw/zinc/86/95/33/562869533.db2.gz WXGRZRGNIWVZLN-AREMUKBSSA-N 0 0 573.028 5.237 1 30 KKEFRN CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 ZINC000169705642 562869543 /nfs/dbraw/zinc/86/95/43/562869543.db2.gz CHFDCRYERMGCLR-MHZLTWQESA-N 0 0 569.065 5.406 1 30 KKEFRN CNc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)c(F)c2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1 ZINC000169705783 562869658 /nfs/dbraw/zinc/86/96/58/562869658.db2.gz GWIMAUJVFQGLFF-JOCHJYFZSA-N 0 0 549.969 5.524 1 30 KKEFRN COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O ZINC000169705774 562869678 /nfs/dbraw/zinc/86/96/78/562869678.db2.gz SPGQNOMPKOGAHP-VWLOTQADSA-N 0 0 550.421 6.796 1 30 KKEFRN CO[C@@H]1CCN(c2nc(-c3c(C)cccc3C#N)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)C[C@H]1C ZINC000169707634 562870157 /nfs/dbraw/zinc/87/01/57/562870157.db2.gz QHFAOCTYGMGQHK-RNWIMVQKSA-N 0 0 509.698 6.179 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709031 562870290 /nfs/dbraw/zinc/87/02/90/562870290.db2.gz LDYVHNVBUSBBRX-OHSXHVKISA-N 0 0 649.525 10.078 1 30 KKEFRN COc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12 ZINC000169709035 562870320 /nfs/dbraw/zinc/87/03/20/562870320.db2.gz LAONGGOXFUODNB-SONWIMMPSA-N 0 0 614.464 8.687 1 30 KKEFRN C=CC[C@]1(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)[C@@H]2[C@@H]1C(C(=O)OC(C)(C)C)=C(OC)[C@@]2(CC=C)C(=O)OC(C)(C)C ZINC000195515588 562872095 /nfs/dbraw/zinc/87/20/95/562872095.db2.gz UKCKGXZSOBPMRS-ZHCLAHQESA-N 0 0 646.818 6.539 1 30 KKEFRN COCCOCCOCCOC(=O)O[C@H](C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 ZINC000204967589 562874664 /nfs/dbraw/zinc/87/46/64/562874664.db2.gz FHRFCMCITYBOQO-ALACOFHUSA-N 0 0 850.740 7.576 1 30 KKEFRN COc1cc(C(=O)O[C@@H](C)OC(=O)NC[C@@H](O)CO)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204967544 562874666 /nfs/dbraw/zinc/87/46/66/562874666.db2.gz CJAGLCLDEDPZNP-HNAKHQBVSA-N 0 0 777.649 5.823 1 30 KKEFRN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)[C@H](C)c4ccc(CC(C)C)cc4)cc32)c1 ZINC000205428477 562875358 /nfs/dbraw/zinc/87/53/58/562875358.db2.gz ZFAIEFCFFQKTBV-XMMPIXPASA-N 0 0 567.686 6.304 1 30 KKEFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4ccnc(-c5cccc(C#N)c5)n4)o3)nc2s1 ZINC000205737190 562875873 /nfs/dbraw/zinc/87/58/73/562875873.db2.gz FZDZJVROVLUDEP-UHFFFAOYSA-N 0 0 510.535 5.129 1 30 KKEFRN Cc1ccc(Nc2nc(SCc3cn(Cc4ccccc4Cl)nn3)nc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000212156514 562877125 /nfs/dbraw/zinc/87/71/25/562877125.db2.gz AHLLGEVYVVZWKV-UHFFFAOYSA-N 0 0 558.498 7.306 1 30 KKEFRN N#Cc1c(Nc2cccc([N+](=O)[O-])c2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1 ZINC000212141936 562877147 /nfs/dbraw/zinc/87/71/47/562877147.db2.gz CDVQBDQFEQKLTR-UHFFFAOYSA-N 0 0 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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4cccc(OCc5ccc(F)cc5)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653707389 562907857 /nfs/dbraw/zinc/90/78/57/562907857.db2.gz BTDSETHQOIYCCH-MFVHWOEXSA-N 0 0 738.001 10.047 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(OC)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653707408 562907870 /nfs/dbraw/zinc/90/78/70/562907870.db2.gz JABVFZQJYFCWOB-BJMSDPACSA-N 0 0 643.913 8.338 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(F)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cn(-c7ccc(F)cc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653708643 562907987 /nfs/dbraw/zinc/90/79/87/562907987.db2.gz BQGPJFJFNDYFSS-GZUXWZQYSA-N 0 0 807.043 10.412 1 30 KKEFRN C=CCc1ccc(OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c1 ZINC000653713172 562908213 /nfs/dbraw/zinc/90/82/13/562908213.db2.gz OVNRDOAAJLAVPG-UHFFFAOYSA-N 0 0 792.776 12.774 1 30 KKEFRN C=CCc1ccc(OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)c(-c2cc(CC=C)ccc2OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 ZINC000653716250 562908494 /nfs/dbraw/zinc/90/84/94/562908494.db2.gz FXLMRQPIADQLLH-KKLWWLSJSA-N 0 0 738.880 10.691 1 30 KKEFRN CC(C)CC(COc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1)COc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 ZINC000653721460 562908749 /nfs/dbraw/zinc/90/87/49/562908749.db2.gz FPAXUSXKJSTNDI-PSOVJKKKSA-N 0 0 636.653 6.862 1 30 KKEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1cccc(-c2cccc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2)c1 ZINC000653722489 562908829 /nfs/dbraw/zinc/90/88/29/562908829.db2.gz WLTPYEHEWGHQMF-UMOSFCNPSA-N 0 0 506.466 5.408 1 30 KKEFRN COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000653733695 562909552 /nfs/dbraw/zinc/90/95/52/562909552.db2.gz LBSKOQOHCKQXHK-YPXUMCKCSA-N 0 0 534.976 6.708 1 30 KKEFRN CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](C)/N=C(/Cc1ccc(OC)cc1)NS(=O)(=O)c1ccc(C)cc1 ZINC000653737373 562909719 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ZINC000653790235 562912561 /nfs/dbraw/zinc/91/25/61/562912561.db2.gz ZLRMAKGIDGHCAK-JEUKRZCVSA-N 0 0 717.819 7.596 1 30 KKEFRN C[NH2+]CCCOc1c(Br)cc(CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000653790424 562912581 /nfs/dbraw/zinc/91/25/81/562912581.db2.gz GTDUPJAILGQJRR-VUTHCHCSSA-N 0 0 715.075 5.465 1 30 KKEFRN CCCCCCCC[C@@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1c[nH]cn1 ZINC000653796576 562913178 /nfs/dbraw/zinc/91/31/78/562913178.db2.gz FSDYFPQUTSURIM-NVQXNPDNSA-N 0 0 525.756 5.886 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccco2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653799634 562913349 /nfs/dbraw/zinc/91/33/49/562913349.db2.gz YSXLGEZRYMUVEN-KROSFKKKSA-N 0 0 546.792 8.673 1 30 KKEFRN O=C1NC(=Nc2nc3cc(-c4ccc(Cl)cc4)sc3s2)S/C1=C/c1ccc2ccccc2c1 ZINC000653812607 562913889 /nfs/dbraw/zinc/91/38/89/562913889.db2.gz CWNAVXOMFXWNSP-CIAFOILYSA-N 0 0 504.061 7.723 1 30 KKEFRN CCCCCCCCCCOc1cc2c(cc1OCC)n(S(=O)(=O)C1CC1)cc(C(=O)OCC)c2=O ZINC000653823216 562914234 /nfs/dbraw/zinc/91/42/34/562914234.db2.gz HUVLIEFTYCOZOJ-UHFFFAOYSA-N 0 0 521.676 5.437 1 30 KKEFRN CCCCCCCCCCCCn1c2ccccc2nc1Cn1cc(F)c(=O)n(CCCCCCCCCCCC)c1=O ZINC000653823312 562914261 /nfs/dbraw/zinc/91/42/61/562914261.db2.gz YLCCUKHQXOFCMS-UHFFFAOYSA-N 0 0 596.876 9.389 1 30 KKEFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(CC(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1 ZINC000653825308 562914389 /nfs/dbraw/zinc/91/43/89/562914389.db2.gz XXNLGEQPVDKVAF-AREMUKBSSA-N 0 0 648.539 5.865 1 30 KKEFRN CO/N=C(\F)c1cc(/C(=C\CCCN2CCOC2=O)c2cc3c(OC)noc3c(C)c2)cc(C)c1OC ZINC000653825931 562914414 /nfs/dbraw/zinc/91/44/14/562914414.db2.gz SPKOPVIEGDDMKO-AZFMXWGSSA-N 0 0 511.550 5.403 1 30 KKEFRN CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C3=C(O[C@H]4CC(=O)C(=O)C=C4C3=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653838548 562914826 /nfs/dbraw/zinc/91/48/26/562914826.db2.gz YAZCBZIKWDPVHR-ODKIWJDQSA-N 0 0 668.915 9.852 1 30 KKEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653840650 562914847 /nfs/dbraw/zinc/91/48/47/562914847.db2.gz ZCFMSRNWHHZEOK-UHFFFAOYSA-N 0 0 525.396 6.531 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)c2)CC1 ZINC000653842887 562915023 /nfs/dbraw/zinc/91/50/23/562915023.db2.gz YPTGEJIJEFLLGC-NDKRRWIDSA-N 0 0 688.669 7.283 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000653843956 562915060 /nfs/dbraw/zinc/91/50/60/562915060.db2.gz ACJPADURWSSUJN-LBQODKDLSA-N 0 0 572.654 6.529 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)c(OC)c1 ZINC000653849907 562915435 /nfs/dbraw/zinc/91/54/35/562915435.db2.gz RLUVJVQYXKEEJE-CGIBVWHJSA-N 0 0 542.628 6.520 1 30 KKEFRN Clc1ccc(CN=Nc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3C2CCCCC2)cc1 ZINC000653850142 562915470 /nfs/dbraw/zinc/91/54/70/562915470.db2.gz DOPFMEIYNFSFDR-JEPNHJGPSA-N 0 0 506.053 8.370 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1 ZINC000653850794 562915521 /nfs/dbraw/zinc/91/55/21/562915521.db2.gz BROQWLQFTUVMAY-HBKPYOMSSA-N 0 0 583.666 6.189 1 30 KKEFRN COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4cc(OC)c(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 ZINC000653851000 562915547 /nfs/dbraw/zinc/91/55/47/562915547.db2.gz QISHWMFNTPNIBQ-HDFUYHJRSA-N 0 0 572.654 6.529 1 30 KKEFRN CCOC(=O)c1c(N)n(/N=C(\C)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1-c1ccc(C)cc1 ZINC000653856977 562915739 /nfs/dbraw/zinc/91/57/39/562915739.db2.gz DAEGGSPFUXVOFV-ALQBTCKLSA-N 0 0 604.088 5.181 1 30 KKEFRN Cc1cccc2c1N(C[C@@H](O)C(F)(F)F)C[C@]2(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000653861875 562916036 /nfs/dbraw/zinc/91/60/36/562916036.db2.gz WIIYXPUCKJFFRN-ISKFKSNPSA-N 0 0 579.459 7.064 1 30 KKEFRN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(-c2cc(C=NN=c3[nH]c4ccccc4s3)cc(OC)c2O)c1O ZINC000653862997 562916087 /nfs/dbraw/zinc/91/60/87/562916087.db2.gz ZLMGAXCKLVTUOO-IHXWQEJPSA-N 0 0 596.694 6.893 1 30 KKEFRN O[C@H](CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653878497 562916693 /nfs/dbraw/zinc/91/66/93/562916693.db2.gz PGGQTMAWDKDQPT-FGZHOGPDSA-N 0 0 550.421 6.271 1 30 KKEFRN Cc1cccc2c1[C@](Cc1cccc(OC(F)(F)F)c1)(c1cccc(OC(F)(F)F)c1)CN2C[C@@H](O)C(F)(F)F ZINC000653878511 562916709 /nfs/dbraw/zinc/91/67/09/562916709.db2.gz RZWNFTREWQNFDQ-VWNXMTODSA-N 0 0 579.459 7.064 1 30 KKEFRN COc1ccc2cc([C@H]3c4c(N)c5c(nc4OC4=C3C(=O)CC(C)(C)C4)CCCCC5)c(Cl)nc2c1 ZINC000653882159 562916796 /nfs/dbraw/zinc/91/67/96/562916796.db2.gz RQCFRYUBXHXUOP-HSZRJFAPSA-N 0 0 504.030 6.310 1 30 KKEFRN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000653893427 562917250 /nfs/dbraw/zinc/91/72/50/562917250.db2.gz HBJDDBMBFNYDBP-UHFFFAOYSA-N 0 0 645.807 5.636 1 30 KKEFRN CCCCCCCCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1 ZINC000653899331 562917446 /nfs/dbraw/zinc/91/74/46/562917446.db2.gz AVGOIFFYLUCUMT-UHFFFAOYSA-N 0 0 543.737 8.403 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653909251 562917653 /nfs/dbraw/zinc/91/76/53/562917653.db2.gz LUUJDSKQKMIDDP-YMQJHZQTSA-N 0 0 604.872 7.940 1 30 KKEFRN CC(C)c1cc2c(c3c1O[C@H]1C4=C(C[C@@]5(O)CCCC(C)(C)[C@@H]5CC4)C(=O)C(=O)[C@@]1(C(C)C)O3)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2 ZINC000006041333 565088687 /nfs/dbraw/zinc/08/86/87/565088687.db2.gz AMKXPXHJZCUIOT-NDIAQOJLSA-N 0 0 632.882 7.580 1 30 biogenic,in-vitro KKEFRN CC(C)c1cc2c(c3c1O[C@]14[C@@H](C=C5C=C(C(C)C)C(=O)C(=O)C5[C@]1(C)CCCC4(C)C)O3)[C@]1(C)CCCC(C)(C)C1=CC2=O ZINC000042835543 565111831 /nfs/dbraw/zinc/11/18/31/565111831.db2.gz FDZOSTAWHXJLCT-TURKYLLISA-N 0 0 610.835 9.413 1 30 biogenic,in-vitro KKEFRN [NH3+]CC[C@@H]1[C@@H](CC(=O)[O-])[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)C[C@H](c1ccccc1)CC#C[C@@H]1CCCC[C@]12c1ccccc1 ZINC000085505571 565130443 /nfs/dbraw/zinc/13/04/43/565130443.db2.gz WJESNNVXGPSUPI-CTGGACPKSA-N 0 0 659.999 10.867 1 30 biogenic,in-vitro KKEFRN CCc1cc(O)c2c3ccc(cc13)COc1cc(ccc1OC)CCC(=O)C[C@H](CCCCCCCc1cccc(NC[C@H](C)O)c1)OC#CC2 ZINC000085596042 565154091 /nfs/dbraw/zinc/15/40/91/565154091.db2.gz GTIANPGZZQQQIL-PLGUFQJHSA-N 0 0 691.909 8.865 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1cc3ccc(O)c(c3cc1CO)CC#CO[C@@H](CCCCCCCc1cccc(NC[C@H](C)O)c1)CC(=O)CC2 ZINC000085596052 565154092 /nfs/dbraw/zinc/15/40/92/565154092.db2.gz MPJBTTCFKCQFKA-BFXRBFBZSA-N 0 0 693.881 7.795 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631395 565164696 /nfs/dbraw/zinc/16/46/96/565164696.db2.gz OJZHMPHFDJEZLJ-MTFQNXCDSA-N 0 0 616.779 5.227 1 30 biogenic,in-vitro KKEFRN CC(=O)C[C@H]1C[C@@H](C)[C@](C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)O1 ZINC000095910625 565178057 /nfs/dbraw/zinc/17/80/57/565178057.db2.gz BUGHBIDTCWQKTN-CUBFRBKJSA-N 0 0 616.883 8.587 1 30 biogenic,in-vitro KKEFRN C=C(C)CC[C@H](C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@](C(=O)c3ccc(O)c(O)c3)(C2=O)C1(C)C)C(=C)C ZINC000100076681 565191268 /nfs/dbraw/zinc/19/12/68/565191268.db2.gz BZLTYFKCXDZVOR-YPSKTYFSSA-N 0 0 602.812 8.915 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)C=CN[C@H]4N)c2)c1 ZINC000150349237 565202519 /nfs/dbraw/zinc/20/25/19/565202519.db2.gz QIMJDAWURBWNTB-WNYZZIKZSA-N 0 0 646.808 7.408 1 30 biogenic,in-vitro KKEFRN C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000015269991 571739085 /nfs/dbraw/zinc/73/90/85/571739085.db2.gz BFPKTKVUPNVZLI-VOHPKGDKSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840796 571745453 /nfs/dbraw/zinc/74/54/53/571745453.db2.gz OYIDIWMHAJCRKH-MUUNZHRXSA-N 0 0 565.773 7.585 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC ZINC000040164605 571757045 /nfs/dbraw/zinc/75/70/45/571757045.db2.gz ANROOOJERCHKLE-PQKXXNPHSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000100784928 571842250 /nfs/dbraw/zinc/84/22/50/571842250.db2.gz YHVUZLLJEYOJSI-ZWOAEVBOSA-N 0 0 584.882 9.833 1 30 endogenous,in-man KKEFRN 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)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O ZINC000150351250 571850739 /nfs/dbraw/zinc/85/07/39/571850739.db2.gz YTPWZBXRZAQHQB-BPZLRULWSA-N 0 0 661.844 5.900 1 30 endogenous,in-man KKEFRN CC(C)=CC[C@H]1C[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O ZINC000059204232 574411068 /nfs/dbraw/zinc/41/10/68/574411068.db2.gz KXTNVBQRLRYVCO-PFACJMQPSA-N 0 0 602.812 8.589 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085881632 574411460 /nfs/dbraw/zinc/41/14/60/574411460.db2.gz VYIRVAXUEZSDNC-QKDSWJFZSA-N 0 0 584.885 9.806 1 30 endogenous,in-man KKEFRN C=C1C=CCC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085953139 574411554 /nfs/dbraw/zinc/41/15/54/574411554.db2.gz BYJIOUBZISYXSQ-GRVSJBHISA-N 0 0 566.870 10.323 1 30 endogenous,in-man KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C ZINC000095619528 574411735 /nfs/dbraw/zinc/41/17/35/574411735.db2.gz LFLJTCVAAOWHTD-RQHWJVBLSA-N 0 0 526.758 6.928 1 30 endogenous,in-man KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@@]23C[C@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C3=O ZINC000100777214 574412105 /nfs/dbraw/zinc/41/21/05/574412105.db2.gz SUOQGZCCNGMYHT-MCWLJNFHSA-N 0 0 552.796 7.635 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C ZINC000100783823 574412473 /nfs/dbraw/zinc/41/24/73/574412473.db2.gz DNKQGUYVWUAYIE-VHQGWNJGSA-N 0 0 598.868 8.697 1 30 endogenous,in-man KKEFRN CC(=C\C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)[C@H](O)[C@@H](O)CC1(C)C ZINC000100783825 574412493 /nfs/dbraw/zinc/41/24/93/574412493.db2.gz DNKQGUYVWUAYIE-JMQHDPDFSA-N 0 0 598.868 8.697 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OC1CC[N+](C)(CCc2ccccc2)CC1 ZINC000042965635 717128260 /nfs/dbraw/zinc/12/82/60/717128260.db2.gz VAAAJEGFJXRSIE-UHFFFAOYSA-O 0 0 524.747 8.453 1 30 KKEFRN CCCCCCCCCCCCCCCCOCC(CO[P@@](=O)([O-])OCC[N+](C)(C)C)(OC)OC ZINC000043683117 717129186 /nfs/dbraw/zinc/12/91/86/717129186.db2.gz VCOAOWGTPUSGOW-UHFFFAOYSA-O 0 0 526.716 6.313 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCC[C@H]1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598283 717129282 /nfs/dbraw/zinc/12/92/82/717129282.db2.gz WPZGRWNWKFWZBK-NZQAXSJESA-O 0 0 506.685 6.605 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC ZINC000059061174 717131120 /nfs/dbraw/zinc/13/11/20/717131120.db2.gz FFLOXQLYEUNLJS-AREMUKBSSA-O 0 0 566.737 6.563 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000102188451 717145530 /nfs/dbraw/zinc/14/55/30/717145530.db2.gz BTUFMQGOQOCKKM-HHHXNRCGSA-O 0 0 580.764 6.953 1 30 KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C4(CCCC4)[C@@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C)[C@@]2(O)OC ZINC000085546138 291895715 /nfs/dbraw/zinc/89/57/15/291895715.db2.gz DJUUYQUAZXFEDY-OIUUQWIKSA-N 0 0 604.787 6.407 1 30 biogenic,in-vitro KKEFRN C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)[C@H](C)CC)CC(C)=C([C@@H](OC)C[C@]2(C)CC[C@@H]1OC(C)=O)C3(C)C ZINC000085540133 291894934 /nfs/dbraw/zinc/89/49/34/291894934.db2.gz MSBLBXFZEOEJTO-LNAXPQJOSA-N 0 0 518.691 5.562 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@@H](OC(C)=O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000085492349 291895099 /nfs/dbraw/zinc/89/50/99/291895099.db2.gz OCMFQOURUNCGES-VKTJVBDJSA-N 0 0 760.833 5.238 1 30 biogenic,in-vitro KKEFRN C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@H](O)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@]23C(=C[C@@H](O)C[C@H]21)[C@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084154501 291896883 /nfs/dbraw/zinc/89/68/83/291896883.db2.gz NWTYSAQBDRQWLF-UHUKBNBHSA-N 0 0 600.749 5.232 1 30 biogenic,in-vitro KKEFRN CC(C)=CC[C@H]1C[C@@]2(C(=O)c3ccccc3)C3=C(C[C@@H](C(C)(C)O)O3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000095911586 291911260 /nfs/dbraw/zinc/91/12/60/291911260.db2.gz LCBFHHASTPVWNU-WJDCIDSGSA-N 0 0 518.694 6.567 1 30 biogenic,in-vitro KKEFRN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCCCCO)OC(=O)[C@H]3O[C@]321 ZINC000085530402 291915094 /nfs/dbraw/zinc/91/50/94/291915094.db2.gz PSDSHXWOXYQLNN-ODPOQFHOSA-N 0 0 682.851 5.544 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C(=O)CCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O)CCC1(C)C ZINC000085510683 291916310 /nfs/dbraw/zinc/91/63/10/291916310.db2.gz RONAGRFBGGXGHB-GLFQGSPZSA-N 0 0 566.870 10.756 1 30 biogenic,in-vitro KKEFRN CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1 ZINC000085629725 291922249 /nfs/dbraw/zinc/92/22/49/291922249.db2.gz LKINIWDGLOOFNH-SWKSFIRPSA-N 0 0 658.819 6.700 1 30 biogenic,in-vitro KKEFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2 ZINC000085508033 291922813 /nfs/dbraw/zinc/92/28/13/291922813.db2.gz HVMVIRXXMJIEDQ-MRWOUCCISA-N 0 0 580.806 9.236 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1c(O)c2c(ccc3c2C(=O)CCC3(C)C)cc1C(C)C ZINC000070454956 291924996 /nfs/dbraw/zinc/92/49/96/291924996.db2.gz RVIVTXRCWKEIJS-UHFFFAOYSA-N 0 0 536.797 10.310 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H]1C#CO[C@@H](CCCCCCCc2cccc(NC[C@H](C)O)c2)CC(=O)CCc2ccc(OC)c(c2)OCc2ccc3c(ccc(O)c31)c2 ZINC000085596080 291933930 /nfs/dbraw/zinc/93/39/30/291933930.db2.gz PXTCDDXGWVBBNW-GCLMYXGOSA-N 0 0 733.990 10.424 1 30 biogenic,in-vitro KKEFRN CCC[C@]1(O)[C@@H]2CCC(=O)[C@H](C2)Cc2cccc(c2)C2(CCCCC2)[C@H](O)/C=C2/C[C@H](c3cc(O)cc(CO)c3)C#C[C@@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]1OC2=O ZINC000150344498 291939294 /nfs/dbraw/zinc/93/92/94/291939294.db2.gz PVWZOEOHAJBFSC-ZPTYESCASA-N 0 0 802.961 6.890 1 30 biogenic,in-vitro KKEFRN CCNc1cccc(CCCC[C@@H]2C=CC(=O)C[C@H]2C[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(c3)c(CC)cc(O)c4CC#CO2)c1 ZINC000150347015 291942385 /nfs/dbraw/zinc/94/23/85/291942385.db2.gz JWEUKNJTJRNDMC-DJMUHQKKSA-N 0 0 727.942 9.968 1 30 biogenic,in-vitro KKEFRN CCNc1cccc(CCCC[C@H]2C=CC(=O)C[C@H]2C[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(c(O)cc5c4c3C=C[C@H]5C)CC#CO2)c1 ZINC000085595933 291942537 /nfs/dbraw/zinc/94/25/37/291942537.db2.gz PVBPDYQCHVXPSR-LNIXQXTQSA-N 0 0 751.964 10.536 1 30 biogenic,in-vitro KKEFRN COC(=O)[C@@]12C(=O)C=C([C@@H]3CCCC4=C3C(=O)[C@@]3(C(=O)OC)[C@H](C)CC[C@@]3(C)[C@@H]4C)[C@@H](C)[C@]1(C)CC[C@H]2C ZINC000095909808 291957896 /nfs/dbraw/zinc/95/78/96/291957896.db2.gz YHAMPUKPFZHPOZ-BPLDCFHXSA-N 0 0 524.698 5.638 1 30 biogenic,in-vitro KKEFRN COCCc1cc2ccc3c(c2oc1=O)[C@H]1OC(=O)C[C@@H](CCc2ccccc2)Cc2ccc4cc2CC#CC[C@@](C)(O3)[C@H]1OC(=O)C(=C(C)C)CC4 ZINC000085531357 291961697 /nfs/dbraw/zinc/96/16/97/291961697.db2.gz GHYQZYRLVPTCPA-XDZPULMGSA-N 0 0 714.855 7.743 1 30 biogenic,in-vitro KKEFRN COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](c1ccc(O)cc1)[C@H]1[C@H]2C[C@H](CCc2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 ZINC000049841486 291971524 /nfs/dbraw/zinc/97/15/24/291971524.db2.gz UJEBJUQQVRWYAG-SOFNOPICSA-N 0 0 686.757 8.116 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(c(O)cc4c3c1C=C[C@H]4C)CC#CO[C@@H](C[C@@H]1CC(=O)C=C[C@H]1CCCCc1ccccc1)CC(=O)CC2 ZINC000085595971 291981332 /nfs/dbraw/zinc/98/13/32/291981332.db2.gz DYJYAOOHUISYBS-RYANWQIMSA-N 0 0 708.895 10.105 1 30 biogenic,in-vitro KKEFRN Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O ZINC000001629712 561677919 /nfs/dbraw/zinc/67/79/19/561677919.db2.gz SGPCTWSCYPAHIE-ULJHMMPZSA-N 0 0 505.983 5.102 1 30 KKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c(C)c(C(=O)OCC)n7ccccc67)n5)ccc4[C@@H]3CC[C@@]21C ZINC000001637745 561678145 /nfs/dbraw/zinc/67/81/45/561678145.db2.gz PHILXGCQEOAJPP-AMMJXNLDSA-N 0 0 594.687 6.428 1 30 KKEFRN N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)c1 ZINC000003955772 561690957 /nfs/dbraw/zinc/69/09/57/561690957.db2.gz MECWNNYOBKOJEA-UHFFFAOYSA-N 0 0 538.492 6.146 1 30 KKEFRN CCCCCOc1ccc(/C=N/c2ccc(CCc3ccc(/N=C\c4ccc(OCCCCC)cc4)cc3)cc2)cc1 ZINC000005767683 561698202 /nfs/dbraw/zinc/69/82/02/561698202.db2.gz MSJWCDJREGIZCR-IHQGOOSRSA-N 0 0 560.782 10.111 1 30 KKEFRN N#C[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)c1ccc(C(=O)N(CCc2ccccc2)[C@H](C#N)c2ccccc2)cc1 ZINC000005822513 561698661 /nfs/dbraw/zinc/69/86/61/561698661.db2.gz LVTPFCJIMJDLGB-MAZIBIHTSA-N 0 0 602.738 7.586 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000006006506 561701591 /nfs/dbraw/zinc/70/15/91/561701591.db2.gz BICFPGJOYMXLLX-WWMZEODYSA-N 0 0 504.549 6.700 1 30 KKEFRN CC(C)(C)c1cc(/C=C2\CCC/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O ZINC000006009948 561701765 /nfs/dbraw/zinc/70/17/65/561701765.db2.gz QBTOTMZJNYTZFE-MUPYBJATSA-N 0 0 530.793 9.508 1 30 KKEFRN N=NC(Nc1ccc(Cl)cc1)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000006013604 561701912 /nfs/dbraw/zinc/70/19/12/561701912.db2.gz SKHZKLPXPZDEJB-UHFFFAOYSA-N 0 0 565.222 5.621 1 30 KKEFRN CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2OC(C)(C)CC[C@@]2(CC=C(C)C)C1=O ZINC000008019373 561703657 /nfs/dbraw/zinc/70/36/57/561703657.db2.gz IQUYVNLEYZKQPD-MGBGTMOVSA-N 0 0 502.695 7.906 1 30 KKEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\c2ccc(C(=O)N3[C@H](C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035678 561704621 /nfs/dbraw/zinc/70/46/21/561704621.db2.gz QVTOMRNVXJVGEK-FACXMYINSA-N 0 0 741.882 6.807 1 30 KKEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C2/c3cc(OC)ccc3O[C@@H](c3cccc(OC)c3)[C@H]2O)cc1 ZINC000008035703 561704762 /nfs/dbraw/zinc/70/47/62/561704762.db2.gz NIBMMBRHFAHQGP-HKKOGFEZSA-N 0 0 609.675 6.072 1 30 KKEFRN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)S/C2=N\c2ccccc2)cc1 ZINC000008384073 561705492 /nfs/dbraw/zinc/70/54/92/561705492.db2.gz GNONIHNKAOJAFJ-VRRUORIFSA-N 0 0 630.520 7.749 1 30 KKEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000008679892 561706741 /nfs/dbraw/zinc/70/67/41/561706741.db2.gz SGJWMVBQHJVBGS-DLGIDVPRSA-N 0 0 663.775 5.834 3 30 KKEFRN O=S(=O)(c1ccc2ccccc2c1)N1C[C@H](S)C[C@H]1c1nnc(SCC2CC2)n1-c1ccccc1 ZINC000013443280 561713018 /nfs/dbraw/zinc/71/30/18/561713018.db2.gz YDUUJOJYIGBFCP-VWNXMTODSA-N 0 0 522.721 5.357 1 30 KKEFRN O[C@H](CN(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F ZINC000013490897 561716131 /nfs/dbraw/zinc/71/61/31/561716131.db2.gz BVVGUOYIIURDIP-OAQYLSRUSA-N 0 0 517.397 6.366 1 30 KKEFRN Nc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1 ZINC000013519937 561716877 /nfs/dbraw/zinc/71/68/77/561716877.db2.gz OIJCKALHPUHDSY-OAQYLSRUSA-N 0 0 518.429 6.228 1 30 KKEFRN C=CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC ZINC000013528735 561717577 /nfs/dbraw/zinc/71/75/77/561717577.db2.gz MPDJGCLHGADASW-UHFFFAOYSA-N 0 0 511.582 5.350 1 30 KKEFRN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000013555543 561718638 /nfs/dbraw/zinc/71/86/38/561718638.db2.gz LFOATKGEHBUQMH-HSZRJFAPSA-N 0 0 523.504 8.510 1 30 KKEFRN Cn1c(CO[C@H](c2cncs2)c2ccc(C#N)cc2)c(-c2cc(Cl)cc(Cl)c2)cc(C#N)c1=O ZINC000013587403 561720695 /nfs/dbraw/zinc/72/06/95/561720695.db2.gz RDRLCMALXVPSHH-DEOSSOPVSA-N 0 0 507.402 5.865 1 30 KKEFRN N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(Cc3cncn3C2)CC1=O ZINC000013589250 561721135 /nfs/dbraw/zinc/72/11/35/561721135.db2.gz YIZSZHVXFHAUCR-UHFFFAOYSA-N 0 0 509.654 5.266 1 30 KKEFRN C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccccc3)C=C2C1=O ZINC000013687497 561724777 /nfs/dbraw/zinc/72/47/77/561724777.db2.gz JAVLNPJIFYROSI-MGBGTMOVSA-N 0 0 514.581 5.312 3 30 KKEFRN CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC ZINC000013782765 561729869 /nfs/dbraw/zinc/72/98/69/561729869.db2.gz PNWNVISGMUONQD-SVBPBHIXSA-N 0 0 519.686 5.334 1 30 KKEFRN N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F ZINC000014943316 561741342 /nfs/dbraw/zinc/74/13/42/561741342.db2.gz MWIIDEOQBAQTQT-WRVRXEDSSA-N 0 0 533.647 6.109 1 30 KKEFRN O=C(CCCN1CCN(C(=O)Oc2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820537 561732606 /nfs/dbraw/zinc/73/26/06/561732606.db2.gz ZSJGODPZNKYDSP-MUUNZHRXSA-N 0 0 501.652 5.935 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOCCO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1 ZINC000014163826 561737222 /nfs/dbraw/zinc/73/72/22/561737222.db2.gz XFEMWIUWAKCBPD-MGGKRHIHSA-N 0 0 557.713 6.686 1 30 KKEFRN CCCCCCCN(CCCCC[S@](=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000014243309 561738330 /nfs/dbraw/zinc/73/83/30/561738330.db2.gz NBMUWFWUKFDWQX-VZUYHUTRSA-N 0 0 606.783 8.804 1 30 KKEFRN CCCCCCCCCCCC(=O)N[C@@H](COC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014252392 561738483 /nfs/dbraw/zinc/73/84/83/561738483.db2.gz PENMEBVJBVEXIC-PMERELPUSA-N 0 0 522.774 9.260 1 30 KKEFRN CCCCCCCCCC[C@H](C)OC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000014286960 561739259 /nfs/dbraw/zinc/73/92/59/561739259.db2.gz DZJXEACNNORFQU-YZNIXAGQSA-N 0 0 507.759 9.118 1 30 KKEFRN CC[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(Cc2ccc(O)cc2)NC1=O ZINC000014299621 561739451 /nfs/dbraw/zinc/73/94/51/561739451.db2.gz DZMMOKIPXHQOJN-VISMMNQZSA-N 0 0 505.699 5.876 1 30 KKEFRN COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCOCC5)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014951765 561746283 /nfs/dbraw/zinc/74/62/83/561746283.db2.gz UOCJWOPVMGCOOS-UHFFFAOYSA-N 0 0 539.419 6.266 1 30 KKEFRN Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000017176145 561754115 /nfs/dbraw/zinc/75/41/15/561754115.db2.gz KSEVSZOOMUWSRV-JJCDCTGGSA-N 0 0 501.546 5.032 1 30 KKEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1 ZINC000017577259 561756603 /nfs/dbraw/zinc/75/66/03/561756603.db2.gz AGNFQBIQIBOCMT-KMMWKWRGSA-N 0 0 610.799 6.744 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1 ZINC000017596170 561756936 /nfs/dbraw/zinc/75/69/36/561756936.db2.gz VNBVUWVNSHXGIJ-PGUFJCEWSA-N 0 0 583.681 5.720 3 30 KKEFRN COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1c1ccccc1 ZINC000017596166 561756951 /nfs/dbraw/zinc/75/69/51/561756951.db2.gz QNEIUINDZLMLLN-MGBGTMOVSA-N 0 0 539.628 5.715 3 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc(OC)cc1 ZINC000017596214 561757049 /nfs/dbraw/zinc/75/70/49/561757049.db2.gz MWMBZEFGUNTVOF-UUWRZZSWSA-N 0 0 567.638 6.292 3 30 KKEFRN Cc1cc(C)c(S(=O)(=O)OC[C@H]2C=CC[C@@H](CCC[C@H]3O[C@H](C(=O)OC(C)C)CC[C@@H]3C)O2)c(C)c1 ZINC000017654183 561757237 /nfs/dbraw/zinc/75/72/37/561757237.db2.gz XYIUIHIRMBRWPU-CBEGLIIFSA-N 0 0 522.704 5.336 1 30 KKEFRN COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c(C)c1 ZINC000017654465 561757491 /nfs/dbraw/zinc/75/74/91/561757491.db2.gz NSXZTZFPVXAJAM-WJOKGBTCSA-N 0 0 551.668 5.498 1 30 KKEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1c[nH]c2ccccc12 ZINC000017654488 561757543 /nfs/dbraw/zinc/75/75/43/561757543.db2.gz LUBFVHVSSDIHBS-BHVANESWSA-N 0 0 590.676 6.807 1 30 KKEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1cccc(I)c1 ZINC000025992895 561764832 /nfs/dbraw/zinc/76/48/32/561764832.db2.gz QJSZSIXWNAPCCW-UHFFFAOYSA-N 0 0 541.311 5.362 1 30 KKEFRN COc1ccc([C@](C#N)(CCCCCN2Cc3cc(Cl)c(Cl)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026263130 561775869 /nfs/dbraw/zinc/77/58/69/561775869.db2.gz IUXVTTIEWNQBCE-SSEXGKCCSA-N 0 0 555.571 8.406 1 30 KKEFRN Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCc3ccccc3)cc2)c(C(=O)NO)c1 ZINC000026291266 561780623 /nfs/dbraw/zinc/78/06/23/561780623.db2.gz QVIMBPCQZGHONM-UHFFFAOYSA-N 0 0 530.646 5.439 1 30 KKEFRN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(C(=O)c2ccc(N=C3N(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)cc2)cc1 ZINC000026389689 561785431 /nfs/dbraw/zinc/78/54/31/561785431.db2.gz HIDYERGOTBIOFC-UHFFFAOYSA-N 0 0 748.878 7.868 1 30 KKEFRN CN1C[C@@H]2[C@@H]3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C(Br)=C12 ZINC000026402649 561788810 /nfs/dbraw/zinc/78/88/10/561788810.db2.gz DOEJDCHCRADDKZ-JRSYIGMCSA-N 0 0 543.590 6.051 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000026403604 561789111 /nfs/dbraw/zinc/78/91/11/561789111.db2.gz UKDMDCIRQTXGLS-HBUZIGEZSA-N 0 0 558.766 7.010 1 30 KKEFRN CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@@H]3[C@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)c1 ZINC000026578036 561802622 /nfs/dbraw/zinc/80/26/22/561802622.db2.gz BRHIXTUOQVNYTA-JBGPJBDSSA-N 0 0 504.759 7.135 1 30 KKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OCc3ccc(-c4cccc(C(F)(F)F)c4)o3)c21 ZINC000026579231 561804343 /nfs/dbraw/zinc/80/43/43/561804343.db2.gz RDRYUJBINOPDKZ-UHFFFAOYSA-N 0 0 540.493 8.074 1 30 KKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OCc3ccc(-c4ccc(Br)cc4)o3)c21 ZINC000026637334 561805953 /nfs/dbraw/zinc/80/59/53/561805953.db2.gz LQZPOIXLOUHPNF-UHFFFAOYSA-N 0 0 551.392 7.818 1 30 KKEFRN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](c2ccc(O)cc2)C3)c1 ZINC000026645213 561807411 /nfs/dbraw/zinc/80/74/11/561807411.db2.gz OXRHJJOCEPDDMN-KRWDZBQOSA-N 0 0 544.098 5.534 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccs2)c(Cl)c1 ZINC000026824096 561821623 /nfs/dbraw/zinc/82/16/23/561821623.db2.gz OWXBYSRVRRDSOB-UHFFFAOYSA-N 0 0 568.124 6.221 1 30 KKEFRN C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)OCc1ccccc1 ZINC000026720838 561815193 /nfs/dbraw/zinc/81/51/93/561815193.db2.gz BJBMANBUPFRAMJ-VCWVRYLASA-N 0 0 530.837 9.944 1 30 KKEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)Sc4ccccc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026749484 561819462 /nfs/dbraw/zinc/81/94/62/561819462.db2.gz HKPJMFDPQJBCIC-INZIPBBXSA-N 0 0 569.639 5.257 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026828743 561822493 /nfs/dbraw/zinc/82/24/93/561822493.db2.gz NLOAQXKIIGTTRE-DIZWXHJHSA-N 0 0 514.747 6.411 3 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026828729 561822501 /nfs/dbraw/zinc/82/25/01/561822501.db2.gz NLOAQXKIIGTTRE-VDKHDZHSSA-N 0 0 514.747 6.411 3 30 KKEFRN CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]1c1ccc(C#N)cc1 ZINC000026833159 561823438 /nfs/dbraw/zinc/82/34/38/561823438.db2.gz JYAXEWCEBLGRDI-HKBQPEDESA-N 0 0 595.663 5.570 1 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2ccccn2)c(Cl)c1 ZINC000026833675 561823562 /nfs/dbraw/zinc/82/35/62/561823562.db2.gz QVYHMIGHIHBUPN-UHFFFAOYSA-N 0 0 562.095 6.159 1 30 KKEFRN Cn1c(=O)c2ncccc2c(-c2ccc(F)cc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026837226 561824816 /nfs/dbraw/zinc/82/48/16/561824816.db2.gz VHEFUYSBNMMOGV-UHFFFAOYSA-N 0 0 523.408 5.707 1 30 KKEFRN C=CC(C)(C)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1 ZINC000026841078 561825894 /nfs/dbraw/zinc/82/58/94/561825894.db2.gz ZTJFGNIMOPUQFL-OBDYRVMHSA-N 0 0 531.697 6.018 1 30 KKEFRN Cc1ncc(CN(C(=O)C2CC2)c2ccc(S(=O)(=O)c3ccccc3)c(C)c2)n1Cc1ccc(C#N)cc1 ZINC000026984385 561831605 /nfs/dbraw/zinc/83/16/05/561831605.db2.gz JSSPICRJTGGIKU-UHFFFAOYSA-N 0 0 524.646 5.196 1 30 KKEFRN CC[C@@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106829 561840291 /nfs/dbraw/zinc/84/02/91/561840291.db2.gz SUJGSESYFOQYFR-HDICACEKSA-N 0 0 528.748 5.962 1 30 KKEFRN CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2c(Cl)c2sc(NC(=O)CN(CC)CC)nc21 ZINC000027106849 561840300 /nfs/dbraw/zinc/84/03/00/561840300.db2.gz KGKBOKUHHLWSQP-UHFFFAOYSA-N 0 0 555.126 5.596 1 30 KKEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCCCC1)n(CC(=O)N1CCCCC1)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027193993 561843972 /nfs/dbraw/zinc/84/39/72/561843972.db2.gz MGBRABZRCJZSAL-UHFFFAOYSA-N 0 0 680.253 5.013 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2ccc(Cl)cc2)c1 ZINC000027318790 561852168 /nfs/dbraw/zinc/85/21/68/561852168.db2.gz AQTMMHDZTUQGJD-WJOKGBTCSA-N 0 0 630.026 7.054 1 30 KKEFRN CC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2c(O)cccc2C1=O ZINC000027426937 561858536 /nfs/dbraw/zinc/85/85/36/561858536.db2.gz FAIRTFKOJZPOTL-UHFFFAOYSA-N 0 0 709.243 8.151 1 30 KKEFRN CC1=C(CCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)C(=O)c2ccccc2C1=O ZINC000027427991 561858751 /nfs/dbraw/zinc/85/87/51/561858751.db2.gz HOBWXZYFWZTFSY-UHFFFAOYSA-N 0 0 651.163 7.275 1 30 KKEFRN C[C@@H](O[C@@H]1OCCN(Cc2n[nH]nc2CN2CCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027429933 561859021 /nfs/dbraw/zinc/85/90/21/561859021.db2.gz BUZFNMDWWXZBPX-MNCIPDHPSA-N 0 0 587.540 5.865 1 30 KKEFRN Cc1ccc(S(=O)(=O)N/N=C/c2c3ccccc3c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 ZINC000027559347 561870257 /nfs/dbraw/zinc/87/02/57/561870257.db2.gz LZHVYTNEFGYRQS-GKTLAHRSSA-N 0 0 570.696 5.235 1 30 KKEFRN O=C(Cc1ccc(OCc2ccccc2)cc1)N[C@@H](CS)Cc1ccc(-c2cccc3ccccc32)cc1 ZINC000027719612 561880508 /nfs/dbraw/zinc/88/05/08/561880508.db2.gz GXMBCNYQZWMPIB-SSEXGKCCSA-N 0 0 517.694 7.286 1 30 KKEFRN CCOP(=O)(OCC)[C@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)OC1CCCCC1 ZINC000027728585 561881173 /nfs/dbraw/zinc/88/11/73/561881173.db2.gz RZSXHPSYQLZDAN-ZQDOYLTJSA-N 0 0 546.751 8.847 1 30 KKEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)c(C(F)(F)F)c1 ZINC000027736963 561882049 /nfs/dbraw/zinc/88/20/49/561882049.db2.gz RFSCITKGZPCVNC-UHFFFAOYSA-N 0 0 525.552 5.031 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H]1O[C@H]([C@H]2CCCC=C2C)C=CC1=O ZINC000027853411 561886368 /nfs/dbraw/zinc/88/63/68/561886368.db2.gz JFSHTPMVXMMYLW-NPDYTFMBSA-N 0 0 532.765 8.647 1 30 KKEFRN CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000027979464 561891422 /nfs/dbraw/zinc/89/14/22/561891422.db2.gz FGLRBWJRHKMZBP-MQKRCGGXSA-N 0 0 720.952 5.333 1 30 KKEFRN C=C(CN1CCOCC1)C(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000028125120 561904787 /nfs/dbraw/zinc/90/47/87/561904787.db2.gz GASRAFPOGFLNOD-UHFFFAOYSA-N 0 0 598.103 6.308 1 30 KKEFRN COC(=O)[C@@H]1C(/C=N/c2cc(C)c(C)cc2N)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000028230373 561908924 /nfs/dbraw/zinc/90/89/24/561908924.db2.gz OINNLQALFFVGEA-PVMLUDKPSA-N 0 0 544.604 5.361 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4cc(Cl)cc(Cl)c43)cc1C(c1ccccc1Cl)=NC2 ZINC000028228336 561908591 /nfs/dbraw/zinc/90/85/91/561908591.db2.gz IJVVLMZJLHUEKT-UHFFFAOYSA-N 0 0 566.901 6.279 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C=O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028256031 561911545 /nfs/dbraw/zinc/91/15/45/561911545.db2.gz YOXUJBLUDZPVHM-ZCKNXVKFSA-N 0 0 522.638 5.834 1 30 KKEFRN COC(=O)[C@@H]1C(/C=N/c2ccccc2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000028230774 561909113 /nfs/dbraw/zinc/90/91/13/561909113.db2.gz CCLZPKSTEGMCMY-GEGAVUNTSA-N 0 0 501.535 5.162 1 30 KKEFRN Cc1nnc2n1-c1sc(C#CCn3c4ccc(Cl)cc4c4c3CCCCC4)cc1C(c1ccccc1Cl)=NC2 ZINC000028236374 561909788 /nfs/dbraw/zinc/90/97/88/561909788.db2.gz SUSIZHMWWKYDHR-UHFFFAOYSA-N 0 0 570.549 7.570 1 30 KKEFRN Cn1cncc1[C@@H](OCc1cn(Cc2cccc(F)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028352780 561915800 /nfs/dbraw/zinc/91/58/00/561915800.db2.gz ACLAJGXZPMTKKQ-HKBQPEDESA-N 0 0 539.010 6.267 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028357961 561916449 /nfs/dbraw/zinc/91/64/49/561916449.db2.gz LYWHAXRXIYZSRW-RUZDIDTESA-N 0 0 533.447 7.442 1 30 KKEFRN N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)c1 ZINC000028392408 561922571 /nfs/dbraw/zinc/92/25/71/561922571.db2.gz GQYPRGGNCKGHIV-UHFFFAOYSA-N 0 0 568.589 6.183 1 30 KKEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000028476699 561928251 /nfs/dbraw/zinc/92/82/51/561928251.db2.gz PZQYHDLWEHJYEA-DGPALRBDSA-N 0 0 602.794 5.298 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028570207 561938684 /nfs/dbraw/zinc/93/86/84/561938684.db2.gz XJVNQCSIUNALQZ-JKSHRDJASA-N 0 0 558.803 8.762 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572441 561940030 /nfs/dbraw/zinc/94/00/30/561940030.db2.gz KMTLDHCLGFVLKS-WBQFSJQDSA-N 0 0 547.780 5.748 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028639176 561942430 /nfs/dbraw/zinc/94/24/30/561942430.db2.gz GOVIPTNDFZSVJE-FUBSKZKYSA-N 0 0 604.876 8.238 1 30 KKEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028642928 561943941 /nfs/dbraw/zinc/94/39/41/561943941.db2.gz FGBYLGRGXVWHOM-VDZFYTSTSA-N 0 0 531.715 5.014 1 30 KKEFRN CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2OC(=O)c1cccnc1 ZINC000028709501 561950645 /nfs/dbraw/zinc/95/06/45/561950645.db2.gz UZUIMXYYSQWSEQ-WSIBCYHESA-N 0 0 641.893 9.684 1 30 KKEFRN C=C(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@]2(C1)Oc1cc2c(c(C)c1O3)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000028654554 561946599 /nfs/dbraw/zinc/94/65/99/561946599.db2.gz LOWWDIRSVDSRPS-LXXINKQTSA-N 0 0 636.917 10.208 1 30 KKEFRN C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1 ZINC000028701764 561947062 /nfs/dbraw/zinc/94/70/62/561947062.db2.gz ISOBQBOKEVAOGY-AVRWGWEMSA-N 0 0 561.551 6.148 1 30 KKEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)c5cccc(Cl)c5)CC4)c(C)c3)c2c1 ZINC000028706317 561949550 /nfs/dbraw/zinc/94/95/50/561949550.db2.gz UBLCGEZIPYNWGJ-UHFFFAOYSA-N 0 0 598.103 5.133 1 30 KKEFRN 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/nfs/dbraw/zinc/01/22/93/562012293.db2.gz NPUBJTQGZQWMRB-QKTDGHKHSA-N 0 0 680.930 7.679 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029317934 562012617 /nfs/dbraw/zinc/01/26/17/562012617.db2.gz SRQTUWSYXAKXRY-LFPMOZQRSA-N 0 0 722.967 7.401 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(/C=C/CC(=O)N(C)CCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000029318050 562012761 /nfs/dbraw/zinc/01/27/61/562012761.db2.gz HHWOZJHDOKNZHU-LJMSOFICSA-N 0 0 708.984 8.411 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319263 562012856 /nfs/dbraw/zinc/01/28/56/562012856.db2.gz DZZFECWWEATTLL-QRYITQTOSA-N 0 0 743.001 8.859 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2cccc(OCc3ccccc3)c2)cc1OC1CCCC1 ZINC000029391288 562017368 /nfs/dbraw/zinc/01/73/68/562017368.db2.gz UBTDNVISINZMMM-HHHXNRCGSA-N 0 0 525.623 5.006 1 30 KKEFRN COc1ccccc1C=C1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464864 562023982 /nfs/dbraw/zinc/02/39/82/562023982.db2.gz CIJSMGMCSXMSIU-HKBQPEDESA-N 0 0 729.925 7.505 1 30 KKEFRN COC1(CC(C)(C)C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464807 562023984 /nfs/dbraw/zinc/02/39/84/562023984.db2.gz LTNBYBULDRYDLJ-MUUNZHRXSA-N 0 0 711.951 7.234 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464872 562023991 /nfs/dbraw/zinc/02/39/91/562023991.db2.gz VZPPLAMKJVEBAM-YTTGMZPUSA-N 0 0 724.909 7.368 1 30 KKEFRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F ZINC000029473104 562025972 /nfs/dbraw/zinc/02/59/72/562025972.db2.gz CXXDJMVTFRIRLV-KODRQPSPSA-N 0 0 632.569 5.798 1 30 KKEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1cccs1)NCc1cncn1C2 ZINC000029486753 562028526 /nfs/dbraw/zinc/02/85/26/562028526.db2.gz YUFXAWQITMCWMO-HHHXNRCGSA-N 0 0 505.603 5.463 1 30 KKEFRN COC(=O)[C@@]12CCC(C)(C)C[C@H]1[C@]13O[C@H]1C[C@@H]1[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]3(C)CC2 ZINC000029551450 562031185 /nfs/dbraw/zinc/03/11/85/562031185.db2.gz ZJTPDYWAYXCADI-FURLRHIMSA-N 0 0 528.774 7.104 1 30 KKEFRN [O-][n+]1ccc(C[C@H](c2ccc([C@@](O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000029561169 562033232 /nfs/dbraw/zinc/03/32/32/562033232.db2.gz XCEGRAOKZQCNEX-IDISGSTGSA-N 0 0 582.472 6.091 1 30 KKEFRN CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@@]3(Cc3ccc(F)cc3)C=C21 ZINC000033913709 562037854 /nfs/dbraw/zinc/03/78/54/562037854.db2.gz BLYVIEVFMLNMLL-MGBGTMOVSA-N 0 0 520.604 5.617 1 30 KKEFRN NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1 ZINC000034718067 562040335 /nfs/dbraw/zinc/04/03/35/562040335.db2.gz VGPAAQGVBUVQBT-UHFFFAOYSA-N 0 0 697.161 6.694 1 30 KKEFRN CS(=O)(=O)CCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1 ZINC000034800048 562040782 /nfs/dbraw/zinc/04/07/82/562040782.db2.gz UZGXHZBWNFJHQD-UHFFFAOYSA-N 0 0 579.053 5.365 1 30 KKEFRN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC2(C=Cc3ccccc32)CC1)[N-]S(=O)(=O)C(F)(F)F ZINC000034804338 562043228 /nfs/dbraw/zinc/04/32/28/562043228.db2.gz PEGBWCNPSOYCQX-JOCHJYFZSA-N 0 0 643.572 5.599 1 30 KKEFRN CCCCCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1 ZINC000036152411 562048385 /nfs/dbraw/zinc/04/83/85/562048385.db2.gz DPJCMIJSKWTHLW-UHFFFAOYSA-N 0 0 524.577 5.304 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000035967357 562045896 /nfs/dbraw/zinc/04/58/96/562045896.db2.gz KEMVYVHXUKAHGL-GNPIBRFDSA-N 0 0 732.833 11.590 1 30 KKEFRN CCCCCCCCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222876 562051863 /nfs/dbraw/zinc/05/18/63/562051863.db2.gz CTTZQAWSNNLMNO-UHFFFAOYSA-N 0 0 512.643 7.360 1 30 KKEFRN CCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c21 ZINC000036241704 562052000 /nfs/dbraw/zinc/05/20/00/562052000.db2.gz IYOZOJWVQOHWLP-UHFFFAOYSA-N 0 0 526.670 7.968 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c21 ZINC000036241678 562052004 /nfs/dbraw/zinc/05/20/04/562052004.db2.gz XQCLVUBIKNBRPH-UHFFFAOYSA-N 0 0 582.778 9.529 1 30 KKEFRN CC(=O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268690 562052687 /nfs/dbraw/zinc/05/26/87/562052687.db2.gz MRMYLNGCVNQSLI-SFHVURJKSA-N 0 0 615.420 6.412 1 30 KKEFRN Cc1cc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000036268696 562052703 /nfs/dbraw/zinc/05/27/03/562052703.db2.gz RPEZHXUAZRCSFO-QGZVFWFLSA-N 0 0 587.410 6.518 1 30 KKEFRN C[C@H](O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268730 562052769 /nfs/dbraw/zinc/05/27/69/562052769.db2.gz YYRKCTWXRHKWET-UGSOOPFHSA-N 0 0 617.436 6.263 1 30 KKEFRN CCCCCCCCCCCCn1nnnc1[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036331381 562056437 /nfs/dbraw/zinc/05/64/37/562056437.db2.gz RCULOSCHYKAFES-PMERELPUSA-N 0 0 531.789 8.611 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331299 562056448 /nfs/dbraw/zinc/05/64/48/562056448.db2.gz XHCRIGPEHHWEQL-NDEPHWFRSA-N 0 0 537.705 6.139 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccccc2C(F)(F)F)c2ccccc2)n1 ZINC000036331356 562056474 /nfs/dbraw/zinc/05/64/74/562056474.db2.gz QSGAEYUBJNGOCX-VWLOTQADSA-N 0 0 515.624 7.132 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)n1 ZINC000036331284 562056490 /nfs/dbraw/zinc/05/64/90/562056490.db2.gz OQHPHVFCRHNDAY-VWLOTQADSA-N 0 0 515.624 7.132 1 30 KKEFRN Fc1cc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccc(C(F)(F)F)cc2)cc(F)c1F ZINC000036322368 562055258 /nfs/dbraw/zinc/05/52/58/562055258.db2.gz DMVKBKUYHCUYLK-UHFFFAOYSA-N 0 0 571.447 6.920 1 30 KKEFRN C[C@@H](O[C@H]1CCc2n[nH]c(=O)n2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324198 562055419 /nfs/dbraw/zinc/05/54/19/562055419.db2.gz PRWFNQWPCVCDDH-DPMMWBKBSA-N 0 0 503.418 5.625 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OCCC ZINC000036331445 562056533 /nfs/dbraw/zinc/05/65/33/562056533.db2.gz ARSRVPYYZBFMRY-UHFFFAOYSA-N 0 0 521.771 8.825 1 30 KKEFRN CCCCCCCCCCCCCCCCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000036330340 562055668 /nfs/dbraw/zinc/05/56/68/562055668.db2.gz CYSRBNOFNVFPLU-UHFFFAOYSA-N 0 0 585.855 8.030 1 30 KKEFRN CCCCCCCCCCCCc1nnc([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)o1 ZINC000036331479 562056552 /nfs/dbraw/zinc/05/65/52/562056552.db2.gz NJRUBTKSRGNMQD-HKBQPEDESA-N 0 0 531.785 9.550 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Oc1ccccc1 ZINC000036330817 562056077 /nfs/dbraw/zinc/05/60/77/562056077.db2.gz MOFMQNRVYRTULU-UHFFFAOYSA-N 0 0 641.926 9.610 1 30 KKEFRN CCCCCCCCCCCCc1nnn([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1 ZINC000036331106 562056200 /nfs/dbraw/zinc/05/62/00/562056200.db2.gz QXWSEXZUXWGOBK-JGCGQSQUSA-N 0 0 531.789 8.611 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccn2)n1 ZINC000036331069 562056211 /nfs/dbraw/zinc/05/62/11/562056211.db2.gz JUERWJJIWDLXSH-SANMLTNESA-N 0 0 538.693 5.785 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2ccc3c(C)cc(C)nc3n2)c2ccccc2)n1 ZINC000036331086 562056259 /nfs/dbraw/zinc/05/62/59/562056259.db2.gz MJIYUFBEGZDHKC-NDEPHWFRSA-N 0 0 527.717 6.925 1 30 KKEFRN CCCCCCCCCCCCCCCCN1NNC(=NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1 ZINC000036349996 562058035 /nfs/dbraw/zinc/05/80/35/562058035.db2.gz PZBMJRGRCLUCPW-UHFFFAOYSA-N 0 0 514.803 8.132 1 30 KKEFRN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1sc(Cl)c(Cl)c1Cl ZINC000036381495 562059782 /nfs/dbraw/zinc/05/97/82/562059782.db2.gz KGTGPZDDPBXGSV-UHFFFAOYSA-N 0 0 509.823 6.864 1 30 KKEFRN C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N ZINC000036382910 562060039 /nfs/dbraw/zinc/06/00/39/562060039.db2.gz HJIVRVZXBUNIOJ-RCZVLFRGSA-N 0 0 507.537 6.267 3 30 KKEFRN C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N ZINC000036382904 562060049 /nfs/dbraw/zinc/06/00/49/562060049.db2.gz JMNVERHSRSCZHE-IXCJQBJRSA-N 0 0 511.603 5.482 3 30 KKEFRN CC(C)[C@@H](NC(=O)Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000037858614 562062121 /nfs/dbraw/zinc/06/21/21/562062121.db2.gz IXBVAWGNZNKMKO-OAQYLSRUSA-N 0 0 666.497 5.969 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2(C)CC2)CC1 ZINC000038140374 562062888 /nfs/dbraw/zinc/06/28/88/562062888.db2.gz SMMMKRBTISKMPA-QHCPKHFHSA-N 0 0 546.550 5.828 3 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](C[P@@](=O)([O-])OCC[n+]1ccccc1)OC ZINC000038143135 562063707 /nfs/dbraw/zinc/06/37/07/562063707.db2.gz XQSDGNQFOBIPLM-HHHXNRCGSA-O 0 0 500.681 6.689 1 30 KKEFRN CCCCCCCCCCCCCCCCCCSC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038143163 562063778 /nfs/dbraw/zinc/06/37/78/562063778.db2.gz MRBWTOADIJUJQN-HHHXNRCGSA-O 0 0 540.812 7.836 1 30 KKEFRN CCCCCCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+]2(C)CCOCC2)CC1 ZINC000038144764 562064127 /nfs/dbraw/zinc/06/41/27/562064127.db2.gz FSIQZFIMQZTWBR-UHFFFAOYSA-O 0 0 574.804 7.964 1 30 KKEFRN O=C(Nc1cc(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000038155954 562068299 /nfs/dbraw/zinc/06/82/99/562068299.db2.gz HMLFCKQTCFCRKV-UHFFFAOYSA-N 0 0 558.404 8.240 1 30 KKEFRN CCCCCCCCCC[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)O1 ZINC000038153025 562067520 /nfs/dbraw/zinc/06/75/20/562067520.db2.gz PHDSABVVYFVNMG-XFBWMNOSSA-N 0 0 552.793 5.917 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[NH2+]C(C)(C)C)OCC ZINC000038155780 562067952 /nfs/dbraw/zinc/06/79/52/562067952.db2.gz HCUVQEZTXHVJHO-AREMUKBSSA-N 0 0 523.736 7.411 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159199 562070446 /nfs/dbraw/zinc/07/04/46/562070446.db2.gz WHVRGOBHFVUCCV-OUTSHDOLSA-N 0 0 551.728 5.487 1 30 KKEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccncc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F ZINC000038331970 562070947 /nfs/dbraw/zinc/07/09/47/562070947.db2.gz OOYMHFZHFZQOBN-PBFWJUSCSA-N 0 0 502.489 5.411 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3C)c2)c1OC ZINC000038361403 562071144 /nfs/dbraw/zinc/07/11/44/562071144.db2.gz SYCMAHBESXHQNI-UHFFFAOYSA-O 0 0 618.797 9.347 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(C(C)=O)c(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1 ZINC000038361414 562071155 /nfs/dbraw/zinc/07/11/55/562071155.db2.gz HGJBWFSSPQLHKZ-UHFFFAOYSA-O 0 0 616.781 9.233 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1cccc(Cl)c1 ZINC000038461883 562072041 /nfs/dbraw/zinc/07/20/41/562072041.db2.gz MJPHWVJHMTWHPX-UHFFFAOYSA-N 0 0 500.212 8.480 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000039033825 562072656 /nfs/dbraw/zinc/07/26/56/562072656.db2.gz XEQPVMGAXBNZAH-MOOYDNKRSA-N 0 0 506.771 6.897 1 30 in-vitro KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2 ZINC000040402643 562074747 /nfs/dbraw/zinc/07/47/47/562074747.db2.gz HYMLFCZXNWRIQS-RZUCXZKQSA-N 0 0 503.595 5.148 1 30 KKEFRN C=CCCCc1ccc2cc(N3CCCN(C(=O)c4cc(CC=C)ccc4-n4nccn4)CC3)ccc2c1 ZINC000040876502 562082158 /nfs/dbraw/zinc/08/21/58/562082158.db2.gz ICNLTYPKWZKTMW-UHFFFAOYSA-N 0 0 505.666 6.010 1 30 KKEFRN O=C(CCCCCCOc1ccc(N(Cc2ccncc2)C(=O)CCc2c[nH]c3ccccc23)cc1)NO ZINC000040828430 562079999 /nfs/dbraw/zinc/07/99/99/562079999.db2.gz JSTQHCMNAAOJKV-UHFFFAOYSA-N 0 0 514.626 5.564 1 30 KKEFRN CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040861572 562080769 /nfs/dbraw/zinc/08/07/69/562080769.db2.gz OTFCHVZCYDGYMS-UHFFFAOYSA-N 0 0 515.510 6.752 1 30 KKEFRN CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1Cl ZINC000040880724 562082649 /nfs/dbraw/zinc/08/26/49/562082649.db2.gz VZBRCRRODKYBEF-LJAQVGFWSA-N 0 0 517.025 6.788 1 30 in-vitro KKEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1C1CCCC1 ZINC000040894936 562083039 /nfs/dbraw/zinc/08/30/39/562083039.db2.gz VLKLFKNSTHDYBJ-NDEPHWFRSA-N 0 0 506.668 5.141 1 30 KKEFRN Cc1[nH]nc(OCC(=O)Nc2ccc(C#CC(C)(C)CO)cc2Cl)c1-c1ccc(C(C)(C)C)cc1Cl ZINC000040915244 562083910 /nfs/dbraw/zinc/08/39/10/562083910.db2.gz IVPUMMMSBHDOHK-UHFFFAOYSA-N 0 0 528.480 6.377 1 30 KKEFRN CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3cc(Br)cc(Br)c3OC[C@H]21 ZINC000040939716 562085642 /nfs/dbraw/zinc/08/56/42/562085642.db2.gz ZSOATCJERGHROA-ZBFHGGJFSA-N 0 0 504.174 5.446 1 30 KKEFRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCc2ccc(-c3ccccc3)cc2)=CC(=O)C[C@H]1C ZINC000040950128 562085931 /nfs/dbraw/zinc/08/59/31/562085931.db2.gz MFPJCDKJLCZACG-JWRCQZCYSA-N 0 0 504.966 6.048 1 30 KKEFRN C[C@@H](NC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000042784604 562087689 /nfs/dbraw/zinc/08/76/89/562087689.db2.gz MVBWUFGVUNFGGH-VERVWZFWSA-N 0 0 591.484 5.424 1 30 KKEFRN COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc4ccccc4c1)=CC3=O)C2=O ZINC000042807068 562090095 /nfs/dbraw/zinc/09/00/95/562090095.db2.gz PFBBDXSFRRARHR-UHFFFAOYSA-N 0 0 543.575 6.311 1 30 KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C ZINC000100199743 560052858 /nfs/dbraw/zinc/05/28/58/560052858.db2.gz YECXHLPYMXGEBI-UBQUQASHSA-N 0 0 582.869 9.726 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC1C(=O)[C@@]2(C(=O)C(C)C)C(=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@]2(C)CC/C=C(\C)CO)C1=O ZINC000100042380 560053640 /nfs/dbraw/zinc/05/36/40/560053640.db2.gz HBIUPVRWLXFZQP-MLWSCOHPSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(C/C=C(\C)CO)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100042395 560053654 /nfs/dbraw/zinc/05/36/54/560053654.db2.gz RVQVTDFIZLGSPU-WQNTWZTNSA-N 0 0 552.796 7.962 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1 ZINC000095911992 560055070 /nfs/dbraw/zinc/05/50/70/560055070.db2.gz SZCAUZSZQPVKQY-PNOGMODKSA-N 0 0 528.862 11.331 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631964 560067720 /nfs/dbraw/zinc/06/77/20/560067720.db2.gz GVIRDUZDJWMOII-RICZFJBFSA-N 0 0 558.743 5.543 1 30 biogenic,in-vitro KKEFRN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1 ZINC000085631561 560067850 /nfs/dbraw/zinc/06/78/50/560067850.db2.gz ATZWVVYAHUKRDY-DLLPINGYSA-N 0 0 548.704 5.296 1 30 biogenic,in-vitro KKEFRN CCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1)CCC(C)C ZINC000085629998 560068304 /nfs/dbraw/zinc/06/83/04/560068304.db2.gz CHGHYAPOYZLSHD-JPPCNPEHSA-N 0 0 544.732 8.392 1 30 biogenic,in-vitro KKEFRN Nc1cc2c(cn1)CO[C@H](C[C@H](O)CCc1ccc(O)c(OC3CCCCC3)c1)CCC[C@H](CCCO)C#C2 ZINC000085628539 560068621 /nfs/dbraw/zinc/06/86/21/560068621.db2.gz RCKISCNHKUAHHY-LFOKJVLGSA-N 0 0 536.713 5.274 1 30 biogenic,in-vitro KKEFRN CCCCCC[C@]12CC[C@H](O)[C@@](C)([C@H](O)CO)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@]21C ZINC000085546027 560070762 /nfs/dbraw/zinc/07/07/62/560070762.db2.gz PMEPWMVHBLDHSB-WUOSFKBISA-N 0 0 588.870 5.575 1 30 biogenic,in-vitro KKEFRN CC(C)CC[C@H](C)CCC[C@]12CCCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542526 560071228 /nfs/dbraw/zinc/07/12/28/560071228.db2.gz RWCRWCBDGYYFGG-KEBZXVRRSA-N 0 0 540.785 7.155 1 30 biogenic,in-vitro KKEFRN CC(C)CC[C@H](C)CCC[C@]12[C@@H](O)CCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542389 560071351 /nfs/dbraw/zinc/07/13/51/560071351.db2.gz CYOWSOJIGLGNHW-RUDQLXOXSA-N 0 0 556.784 6.126 1 30 biogenic,in-vitro KKEFRN C/C(=C/CC(=O)[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@H]1C[C@H](O)[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000069482322 560078343 /nfs/dbraw/zinc/07/83/43/560078343.db2.gz UMLYFLXAOQEQFC-SNKOIJGESA-N 0 0 500.720 5.424 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O ZINC000044675967 560085259 /nfs/dbraw/zinc/08/52/59/560085259.db2.gz IWBJJCOKGLUQIZ-WPOGHTEWSA-N 0 0 536.797 8.990 1 30 biogenic,in-vitro KKEFRN COc1ccc(/C=N/n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000043062073 562645193 /nfs/dbraw/zinc/64/51/93/562645193.db2.gz KSJYSIGQMKPFRM-DHRITJCHSA-N 0 0 513.189 5.479 1 30 KKEFRN O=S(=O)(C=C=Cc1ccccc1C#CC#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000043078031 562645745 /nfs/dbraw/zinc/64/57/45/562645745.db2.gz KEJQFFPSSHFVOH-UHFFFAOYSA-N 0 0 558.680 5.515 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000043103401 562645963 /nfs/dbraw/zinc/64/59/63/562645963.db2.gz GACGKCUQFPNKIC-XLIONFOSSA-N 0 0 586.451 7.219 1 30 KKEFRN O=C1c2ccccc2C2=Nc3[nH]nc(-c4ccsc4)c3[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C12 ZINC000043120163 562646072 /nfs/dbraw/zinc/64/60/72/562646072.db2.gz IJTYFWLXOVOKII-QGZVFWFLSA-N 0 0 517.454 7.341 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000043128339 562646279 /nfs/dbraw/zinc/64/62/79/562646279.db2.gz LCHQXHIDQDEBPD-YLJYHZDGSA-N 0 0 610.481 6.618 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)[C@H](n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168862 562646480 /nfs/dbraw/zinc/64/64/80/562646480.db2.gz GCUALAPXLAAJSL-JQVXWVJKSA-N 0 0 542.455 5.541 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)N(C)C[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000043226776 562647201 /nfs/dbraw/zinc/64/72/01/562647201.db2.gz RBDUYSGXLNQLNB-MHZLTWQESA-O 0 0 551.770 6.561 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)CCCO)OC ZINC000043226659 562647203 /nfs/dbraw/zinc/64/72/03/562647203.db2.gz WJJUTXFKJFDTCE-MUUNZHRXSA-O 0 0 581.796 5.972 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCOc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043285177 562647401 /nfs/dbraw/zinc/64/74/01/562647401.db2.gz BKKFBXLJXKRVEF-VBIORDRPSA-N 0 0 552.752 9.229 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307614 562647543 /nfs/dbraw/zinc/64/75/43/562647543.db2.gz VOQLMLYESBTNRB-AREMUKBSSA-O 0 0 537.743 6.219 1 30 KKEFRN CCCCCCCCCCCCCO[C@@H](CNC(=O)CCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043307555 562647575 /nfs/dbraw/zinc/64/75/75/562647575.db2.gz SKLPMACMKCGAMO-DEOSSOPVSA-O 0 0 509.689 5.439 1 30 KKEFRN CCCCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000043327994 562647831 /nfs/dbraw/zinc/64/78/31/562647831.db2.gz QQQRCVXTFHZUFQ-UHFFFAOYSA-N 0 0 515.163 7.202 1 30 KKEFRN CCCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O ZINC000043365979 562648083 /nfs/dbraw/zinc/64/80/83/562648083.db2.gz CDYAYMBWUJDEBW-GDLZYMKVSA-N 0 0 524.698 8.581 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+]1(C)CCCC1)OC ZINC000043379773 562648095 /nfs/dbraw/zinc/64/80/95/562648095.db2.gz ARAODYUNJXCABR-LJAQVGFWSA-O 0 0 550.782 7.654 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000043380065 562648163 /nfs/dbraw/zinc/64/81/63/562648163.db2.gz DEWPUHKMZJELGA-QXMHVHEDSA-N 0 0 611.893 8.587 1 30 KKEFRN CCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+]2(C)CCCCC2)CC1 ZINC000043427317 562648463 /nfs/dbraw/zinc/64/84/63/562648463.db2.gz RRDIHKSYEVSEGY-UHFFFAOYSA-O 0 0 516.724 7.557 1 30 KKEFRN CCCCCC/C=C\CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427302 562648470 /nfs/dbraw/zinc/64/84/70/562648470.db2.gz UURHYSSHOYMCKH-ZQJVVAQZSA-O 0 0 522.684 6.032 1 30 KKEFRN Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000043450370 562648558 /nfs/dbraw/zinc/64/85/58/562648558.db2.gz LHYHCZAWGUEUBT-UHFFFAOYSA-N 0 0 503.205 6.308 1 30 KKEFRN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1 ZINC000043450435 562648563 /nfs/dbraw/zinc/64/85/63/562648563.db2.gz QRKIZZRPTVWFRB-UHFFFAOYSA-N 0 0 557.261 5.577 1 30 KKEFRN CCCCCCCCCCCCCCCO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000043481696 562648644 /nfs/dbraw/zinc/64/86/44/562648644.db2.gz ZMYUATRBJLRDBF-MHZLTWQESA-N 0 0 507.140 8.364 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)(=O)[C@@H]1c1ccccc1 ZINC000043469978 562648661 /nfs/dbraw/zinc/64/86/61/562648661.db2.gz YURSSFDQCRKVFE-GDLZYMKVSA-N 0 0 520.780 6.320 1 30 KKEFRN CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Cc2nnnn2C)cc1 ZINC000043504502 562648719 /nfs/dbraw/zinc/64/87/19/562648719.db2.gz QMPHFVYYFMIGQU-UHFFFAOYSA-N 0 0 599.298 5.138 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000043511443 562648762 /nfs/dbraw/zinc/64/87/62/562648762.db2.gz BNUDMPSMBKRXRH-OFHCVTJDSA-N 0 0 519.770 7.975 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3cccc(F)c3)c2)C1=O ZINC000043523585 562648820 /nfs/dbraw/zinc/64/88/20/562648820.db2.gz GUMXLOSQVVGJSN-VJGNERBWSA-N 0 0 525.665 5.074 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4Cc4ccc(OC)cc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000043523992 562648899 /nfs/dbraw/zinc/64/88/99/562648899.db2.gz NZSDGHQQGJIFKV-MWTSHTNTSA-N 0 0 563.779 5.714 1 30 KKEFRN CCOC(=O)CC=C(C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1)C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1 ZINC000043531966 562649187 /nfs/dbraw/zinc/64/91/87/562649187.db2.gz 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1 30 KKEFRN N#Cc1cc(N(CCCOc2cccc(OC(F)(F)F)c2)Cc2ccccc2C(F)(F)F)ccc1C(F)(F)F ZINC000049605284 562665649 /nfs/dbraw/zinc/66/56/49/562665649.db2.gz HSMBCGAYAWYMJJ-UHFFFAOYSA-N 0 0 562.432 7.970 1 30 KKEFRN CCC=C(OC(C)=O)C1=C(OC(C)=O)[C@](C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC)cc(OC(C)=O)c(C(=O)CCCCC)c2OC(C)=O)C1=O ZINC000049616087 562666790 /nfs/dbraw/zinc/66/67/90/562666790.db2.gz KLBWAOQVWRPCMP-PBWZTLNOSA-N 0 0 738.827 7.288 1 30 KKEFRN CCCCCCCCCCCCCCCCc1ccccc1OC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000049637704 562667573 /nfs/dbraw/zinc/66/75/73/562667573.db2.gz KWDIQDYABRBPOT-DHUJRADRSA-O 0 0 660.878 9.698 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1ccc(C(=O)Cn2c3cc(-c4ccccc4)nn3c(=O)c3c2C(=O)N(C2CCCCC2)C3)cc1 ZINC000049649320 562667805 /nfs/dbraw/zinc/66/78/05/562667805.db2.gz IOXGPJLIJNLABC-UHFFFAOYSA-N 0 0 706.972 10.195 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049649409 562667939 /nfs/dbraw/zinc/66/79/39/562667939.db2.gz FFPLPROIEGQPQC-PRHVSKASSA-N 0 0 721.979 9.050 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049649410 562667968 /nfs/dbraw/zinc/66/79/68/562667968.db2.gz FFPLPROIEGQPQC-PVOITLHXSA-N 0 0 721.979 9.050 1 30 KKEFRN CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(-c3ccccc3)c3c(C)c(C#N)c(N)nc3c12 ZINC000049678882 562668690 /nfs/dbraw/zinc/66/86/90/562668690.db2.gz GMMYPZGLEZHZIN-UHFFFAOYSA-N 0 0 577.677 6.639 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCCBr)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049679358 562668832 /nfs/dbraw/zinc/66/88/32/562668832.db2.gz AQIIKSBGYLIZMU-VVFOMJQBSA-N 0 0 579.660 6.915 1 30 KKEFRN COc1cc2c(cc1OC)CN(C(=O)C13C[C@@H]4C[C@H](C1)CC(c1ccc(OCC(=O)Nc5cccc(C#N)c5)cc1)(C4)C3)CC2 ZINC000049679911 562669071 /nfs/dbraw/zinc/66/90/71/562669071.db2.gz AELBOLRAJBHJSP-MHENXPSDSA-N 0 0 605.735 6.016 1 30 KKEFRN CCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049683001 562669222 /nfs/dbraw/zinc/66/92/22/562669222.db2.gz JWORRUYJWRDLNJ-RXJSGBQWSA-N 0 0 664.748 6.483 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049683034 562669227 /nfs/dbraw/zinc/66/92/27/562669227.db2.gz ZEKVOEXFMQNNLB-YLLCFIMHSA-N 0 0 720.856 8.395 1 30 KKEFRN Cc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncc(Br)cc2Br)cc1 ZINC000049694704 562669669 /nfs/dbraw/zinc/66/96/69/562669669.db2.gz CVADPXNVIFLQJA-QHCPKHFHSA-N 0 0 581.264 5.577 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N3C[C@@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049694769 562669740 /nfs/dbraw/zinc/66/97/40/562669740.db2.gz PFFJVATZLQMLND-MAJRQSNLSA-N 0 0 527.790 5.526 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)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 ZINC000049708479 562670953 /nfs/dbraw/zinc/67/09/53/562670953.db2.gz MLQQNAZOEQXOJB-FSLXGGOMSA-N 0 0 560.863 9.402 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(NC(=O)NC[C@@H](O)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049708588 562670982 /nfs/dbraw/zinc/67/09/82/562670982.db2.gz GYCHSWSXMAIJGU-BREYRLSNSA-N 0 0 544.821 5.410 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(C)ccn2c1-c1ccc(C#N)cc1 ZINC000049709226 562671263 /nfs/dbraw/zinc/67/12/63/562671263.db2.gz LVDVKWDYPBXITC-LJQANCHMSA-N 0 0 601.626 5.301 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[N@H+](C(C)C)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000049723218 562673088 /nfs/dbraw/zinc/67/30/88/562673088.db2.gz OVBURPTZGUQJFX-RVCAHYAYSA-N 0 0 735.948 5.084 1 30 KKEFRN CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)CC)CC1 ZINC000049745318 562673811 /nfs/dbraw/zinc/67/38/11/562673811.db2.gz VUGUHXBSSUDPRL-WZONZLPQSA-N 0 0 513.510 5.561 1 30 KKEFRN N#CCc1c(C(=O)N2Cc3ccc(Br)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000049746431 562674405 /nfs/dbraw/zinc/67/44/05/562674405.db2.gz KEMWCCPIKZIGDG-UHFFFAOYSA-N 0 0 552.259 6.831 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(Cc4ccc(O[C@@H]5CCCCO5)cc4)nn3)c(OC)c2)cc(OC)c1OC ZINC000049746811 562674609 /nfs/dbraw/zinc/67/46/09/562674609.db2.gz NWLLDQUAAKZMPD-FONHFECQSA-N 0 0 671.747 6.150 1 30 KKEFRN CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000049762912 562676763 /nfs/dbraw/zinc/67/67/63/562676763.db2.gz RVTUXGMYFNKEOT-UHFFFAOYSA-N 0 0 513.893 8.518 1 30 KKEFRN Cn1cncc1CC1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21 ZINC000049763109 562676863 /nfs/dbraw/zinc/67/68/63/562676863.db2.gz ZSYJYYUVPLVWFO-PMERELPUSA-N 0 0 550.066 5.376 1 30 KKEFRN CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 ZINC000049766399 562677040 /nfs/dbraw/zinc/67/70/40/562677040.db2.gz AJUYYBJMLMXVMO-HPBFBLLJSA-N 0 0 548.834 7.570 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000049767296 562677489 /nfs/dbraw/zinc/67/74/89/562677489.db2.gz MOOACFAVSYOZPW-LEWJYISDSA-N 0 0 599.421 7.352 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000049767464 562677571 /nfs/dbraw/zinc/67/75/71/562677571.db2.gz LFZMQMDJIJUMCR-UXHICEINSA-N 0 0 537.378 6.533 1 30 KKEFRN CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049767613 562677613 /nfs/dbraw/zinc/67/76/13/562677613.db2.gz HMKNTXYOQYHADI-YMDZQTIYSA-N 0 0 542.104 5.244 1 30 KKEFRN CCCCCCCN(C(=O)c1ccc(OC)c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049771271 562678113 /nfs/dbraw/zinc/67/81/13/562678113.db2.gz LVNVUOQYQZJDAO-HSYCFRKXSA-N 0 0 604.798 8.359 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049771526 562678213 /nfs/dbraw/zinc/67/82/13/562678213.db2.gz ZYHXUAXSSKPDTM-ZDKVHLMHSA-N 0 0 613.880 6.616 1 30 KKEFRN Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771920 562678457 /nfs/dbraw/zinc/67/84/57/562678457.db2.gz YKPAFORHNSIFOH-SFJPHYQLSA-N 0 0 580.710 5.116 1 30 KKEFRN Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049775224 562678958 /nfs/dbraw/zinc/67/89/58/562678958.db2.gz DVKNDHXTFJCYCV-SFJPHYQLSA-N 0 0 570.158 5.861 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N(CC)Cc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O ZINC000049777148 562679682 /nfs/dbraw/zinc/67/96/82/562679682.db2.gz UMAZHBXYHUSDEF-UHFFFAOYSA-N 0 0 551.820 7.767 1 30 KKEFRN CC(C)Cc1ccc([C@H](C)c2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2/N=C/c2ccc(Br)cc2)cc1 ZINC000049777443 562680024 /nfs/dbraw/zinc/68/00/24/562680024.db2.gz FJJFJKDUBCJGTR-HCCYYSAZSA-N 0 0 624.652 9.205 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000049778331 562681160 /nfs/dbraw/zinc/68/11/60/562681160.db2.gz FZUUGIRJEFEFDU-OLJYZFNFSA-N 0 0 663.943 10.283 1 30 KKEFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000049778332 562681192 /nfs/dbraw/zinc/68/11/92/562681192.db2.gz FZUUGIRJEFEFDU-SWYMEBCBSA-N 0 0 663.943 10.283 1 30 KKEFRN COc1c(C)c(OC)c(OC)c2c1C=C1[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H]([C@H](C#N)N1[C@H]2CN1[C@@H](C#N)c2ccccc2[C@H]1C#N)N3C ZINC000049780163 562681418 /nfs/dbraw/zinc/68/14/18/562681418.db2.gz CRDGBALMUNHMTO-MQKVPGBLSA-N 0 0 702.812 5.701 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049780480 562681762 /nfs/dbraw/zinc/68/17/62/562681762.db2.gz WPMFGQMFMQCEOY-PXKGFRMJSA-N 0 0 720.856 8.044 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2([C@H]3CC(=C)C(=O)O3)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 ZINC000049780623 562682035 /nfs/dbraw/zinc/68/20/35/562682035.db2.gz VCAXKPUCBNYYRK-AORWHYSGSA-N 0 0 550.824 8.447 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780888 562682476 /nfs/dbraw/zinc/68/24/76/562682476.db2.gz WWHRMAVHLKUIEG-LMHTZFBSSA-N 0 0 565.489 6.581 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781040 562682576 /nfs/dbraw/zinc/68/25/76/562682576.db2.gz YNAOGLNBSDJIAP-AUROACQKSA-N 0 0 580.500 6.425 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(Cc4ccccc4)c3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781236 562682795 /nfs/dbraw/zinc/68/27/95/562682795.db2.gz ZQYIOYYNSJMENO-ZEQSSNQNSA-N 0 0 643.603 8.036 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049781251 562682827 /nfs/dbraw/zinc/68/28/27/562682827.db2.gz AOFHRGLJDIIBPP-GAAZCISXSA-N 0 0 571.533 7.061 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N[C@@H](C)C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000049783712 562683178 /nfs/dbraw/zinc/68/31/78/562683178.db2.gz KMUMKXDYUNUHJP-QNKOPLAASA-N 0 0 721.898 6.396 1 30 KKEFRN CC(C)c1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@H]3C2)n1 ZINC000049784180 562683458 /nfs/dbraw/zinc/68/34/58/562683458.db2.gz JBANDCXQHHODFB-SBEIQJPNSA-N 0 0 597.531 7.298 1 30 KKEFRN CNC(=NS(=O)(=O)c1cccc(Cl)c1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)C1 ZINC000049785646 562684049 /nfs/dbraw/zinc/68/40/49/562684049.db2.gz KCZIVOBEHQRPAV-QFIPXVFZSA-N 0 0 521.857 5.961 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CC3CC3)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000049786013 562684238 /nfs/dbraw/zinc/68/42/38/562684238.db2.gz PWDAYCDRKSFLSQ-OFNKIYASSA-N 0 0 650.546 7.491 1 30 KKEFRN COc1cc(/C=C/C(C)=O)ccc1OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000049786120 562684265 /nfs/dbraw/zinc/68/42/65/562684265.db2.gz HSCYJTPADABWJX-IXMJIAEBSA-N 0 0 630.910 9.221 1 30 KKEFRN C/C(=N\O)c1cccc(COC(=O)CCCC[C@@H]2SC[C@H]3[C@H]2N(Cc2cccc(/C(C)=N/O)c2)C(=O)N3Cc2cccc(/C(C)=N/O)c2)c1 ZINC000049792303 562684378 /nfs/dbraw/zinc/68/43/78/562684378.db2.gz YEUVAERQUOTPMQ-XJNIPTMCSA-N 0 0 685.847 6.875 1 30 KKEFRN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049793886 562685287 /nfs/dbraw/zinc/68/52/87/562685287.db2.gz WDALRJNIULBPSY-AQRZNQQZSA-N 0 0 656.620 7.163 1 30 KKEFRN Cc1noc(C)c1C1=CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1 ZINC000049802159 562685476 /nfs/dbraw/zinc/68/54/76/562685476.db2.gz VXQHNGNZVKSUJZ-OPHQDTEVSA-N 0 0 582.516 7.396 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)N(C)CC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049802122 562685502 /nfs/dbraw/zinc/68/55/02/562685502.db2.gz LVRJEONABCZVRK-KFZGJWOBSA-N 0 0 720.995 8.577 1 30 KKEFRN Cc1cccc(C)c1CN[C@@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049803473 562686108 /nfs/dbraw/zinc/68/61/08/562686108.db2.gz RGLQGAGMCKRGQY-XIFFEERXSA-N 0 0 650.823 5.551 1 30 KKEFRN C=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)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 ZINC000049803353 562686111 /nfs/dbraw/zinc/68/61/11/562686111.db2.gz ILVCNWXTECPTHP-KAZOPDRKSA-N 0 0 548.812 7.685 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)n3cncn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049803879 562686258 /nfs/dbraw/zinc/68/62/58/562686258.db2.gz ORJHRFXANNVSMI-JOQCCHAVSA-N 0 0 519.730 6.807 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(OC[C@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1 ZINC000049804033 562686327 /nfs/dbraw/zinc/68/63/27/562686327.db2.gz NKXMQZOQRKUODW-PGUFJCEWSA-O 0 0 662.850 9.062 1 30 KKEFRN C=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049807625 562686432 /nfs/dbraw/zinc/68/64/32/562686432.db2.gz QTDYGEHOOQOBMT-DSPKSJSVSA-N 0 0 658.928 8.674 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049817313 562686834 /nfs/dbraw/zinc/68/68/34/562686834.db2.gz BJUMWAVCWWLLSX-OOWITRSISA-N 0 0 692.941 7.797 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(N)=O)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820515 562686910 /nfs/dbraw/zinc/68/69/10/562686910.db2.gz PQBVJRYWJREGLM-MMVQJZLOSA-N 0 0 678.914 7.584 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](OC(C)=O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049820435 562686914 /nfs/dbraw/zinc/68/69/14/562686914.db2.gz JJUWSIHHNQAFEQ-LWBLOAFBSA-N 0 0 733.990 8.983 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000049820333 562686938 /nfs/dbraw/zinc/68/69/38/562686938.db2.gz SEVLGBTUYFSOPS-MYVDDJJPSA-N 0 0 723.951 7.634 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@H](c2nnn(CC(N)=O)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000049823022 562686959 /nfs/dbraw/zinc/68/69/59/562686959.db2.gz VLFCXTFESFXLMC-UWJYYQICSA-N 0 0 653.506 5.566 1 30 KKEFRN CC(C)C(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@@H]([C@H](O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000049823133 562687009 /nfs/dbraw/zinc/68/70/09/562687009.db2.gz MHILVBADXLEDOF-LETZLIQYSA-N 0 0 652.825 6.254 1 30 KKEFRN CC1(C)OC2=C(C(=O)C(=O)C3=C2OC(C)(C)[C@@H]2COc4ccc(Br)cc4[C@H]32)[C@@H]2c3cc(Br)ccc3OC[C@@H]21 ZINC000049841311 562688243 /nfs/dbraw/zinc/68/82/43/562688243.db2.gz SOKWXPCDOOBVMZ-MTIDIVMFSA-N 0 0 642.340 6.374 1 30 KKEFRN CC1(C)OC2=C(C(=O)C(=O)C3=C2OC(C)(C)[C@H]2COc4ccc(Br)cc4[C@@H]32)[C@@H]2c3cc(Br)ccc3OC[C@@H]21 ZINC000049841370 562688288 /nfs/dbraw/zinc/68/82/88/562688288.db2.gz SOKWXPCDOOBVMZ-MOXQZVSFSA-N 0 0 642.340 6.374 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5-c5cccc(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000049841552 562688469 /nfs/dbraw/zinc/68/84/69/562688469.db2.gz KIEZDCBCWQEYCM-MDROBBSTSA-N 0 0 669.954 10.346 1 30 KKEFRN CC(C)(C)CC[C@]1(NCc2ccc3ccccc3c2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049841587 562688514 /nfs/dbraw/zinc/68/85/14/562688514.db2.gz RVURIWXELGVDTH-DHUJRADRSA-N 0 0 672.829 6.087 1 30 KKEFRN C=C(C)[C@H](OC(=O)COC)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)COC ZINC000049844838 562688675 /nfs/dbraw/zinc/68/86/75/562688675.db2.gz RZVUPSROACLDTO-KLTJGCDGSA-N 0 0 704.898 5.403 1 30 KKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](COC(=O)c2cccnc2)OC(=O)c2cccnc2)cc1 ZINC000049853514 562688942 /nfs/dbraw/zinc/68/89/42/562688942.db2.gz PNDIIBQVEPTAOR-GEBLWJTDSA-N 0 0 658.836 8.586 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O ZINC000049853715 562689060 /nfs/dbraw/zinc/68/90/60/562689060.db2.gz XLLZOZXKWJHGQR-QULMWGDRSA-N 0 0 683.774 7.786 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@@H](C5)CC[C@H]2[C@](C)(C=CC=CC(=O)OCC)[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000049863759 562689292 /nfs/dbraw/zinc/68/92/92/562689292.db2.gz CSKCENRBOBQHLB-KUVAICFPSA-N 0 0 693.925 8.272 1 30 KKEFRN Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1 ZINC000049872135 562689774 /nfs/dbraw/zinc/68/97/74/562689774.db2.gz KPXLXMUZOLULFL-UHFFFAOYSA-N 0 0 520.711 7.112 1 30 in-vitro KKEFRN CC(C)Oc1cccc(-c2cccc3c2CC[C@@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@H](O)C(F)(F)F)c1 ZINC000049872398 562689977 /nfs/dbraw/zinc/68/99/77/562689977.db2.gz ULDQNRYNQKSXBT-AHWVRZQESA-N 0 0 571.533 7.795 1 30 KKEFRN CCCCCCCCCCCO[P@@](=O)(OC)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049872381 562689993 /nfs/dbraw/zinc/68/99/93/562689993.db2.gz KIKUYTLSAYZRDA-KXQOOQHDSA-N 0 0 554.579 6.062 1 30 KKEFRN CCOP(=O)(CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC ZINC000049872496 562690064 /nfs/dbraw/zinc/69/00/64/562690064.db2.gz ZCWVUWHBOMXWNT-YHARCJFQSA-N 0 0 529.486 5.121 1 30 KKEFRN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C[C@H]1c1ccccc1 ZINC000049877686 562690238 /nfs/dbraw/zinc/69/02/38/562690238.db2.gz UHOTUSNYAQPZGJ-HOFKKMOUSA-N 0 0 537.632 5.115 1 30 KKEFRN CCCCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000049878243 562690517 /nfs/dbraw/zinc/69/05/17/562690517.db2.gz LIFQFEPLLRJNQF-ICYKMPLBSA-N 0 0 523.799 7.662 1 30 KKEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)/C(=N/O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)O/C(=N\O)[C@H]4O[C@]43[C@]12C ZINC000049878753 562690773 /nfs/dbraw/zinc/69/07/73/562690773.db2.gz FYDJBKMYLZTSRK-HIPIKSGHSA-N 0 0 512.603 5.083 1 30 KKEFRN COC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 ZINC000049881914 562691264 /nfs/dbraw/zinc/69/12/64/562691264.db2.gz PQJQRBWLIHKVMV-HXUWFJFHSA-N 0 0 537.016 6.389 1 30 KKEFRN Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CSCN1[C@]21c2cccc3cccc(c23)C1=O ZINC000049888903 562691588 /nfs/dbraw/zinc/69/15/88/562691588.db2.gz QJSFZGGXZCECIZ-KHQFBFEWSA-N 0 0 555.743 7.844 1 30 KKEFRN Cc1cc(C)c(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)c(C)c1 ZINC000049889133 562691796 /nfs/dbraw/zinc/69/17/96/562691796.db2.gz ZSWLKWVVIOMROC-UMSFTDKQSA-N 0 0 664.850 5.859 1 30 KKEFRN C=C(C)[C@]12CC[C@]3(COC(C)=O)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@]13O2 ZINC000049902557 562693316 /nfs/dbraw/zinc/69/33/16/562693316.db2.gz XPJCUNHTCXVVAB-ZQBSAILESA-N 0 0 540.785 7.414 1 30 KKEFRN C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C4(C)C ZINC000049889298 562691970 /nfs/dbraw/zinc/69/19/70/562691970.db2.gz DIFORLMUHJRMIX-YZDLDEMKSA-N 0 0 618.899 9.118 1 30 KKEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C1\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]13C)C2=O ZINC000049889569 562692224 /nfs/dbraw/zinc/69/22/24/562692224.db2.gz CWDLRETYWAKUQO-IBUTTYCISA-N 0 0 522.729 7.986 1 30 KKEFRN CCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000049892858 562692243 /nfs/dbraw/zinc/69/22/43/562692243.db2.gz MXJQSCBNDQQMEQ-FAIXQHPJSA-N 0 0 658.880 9.027 1 30 KKEFRN N#Cc1nc2ccc(OCCN(Cc3ccccc3C(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2s1 ZINC000049908065 562693486 /nfs/dbraw/zinc/69/34/86/562693486.db2.gz JXTYOSKUQZIVMM-UHFFFAOYSA-N 0 0 546.496 7.163 1 30 KKEFRN COC(=O)c1c(C#N)c(OC)cc([O-])c1CSC[C@@H](C[NH+]1CCCCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000049917981 562694294 /nfs/dbraw/zinc/69/42/94/562694294.db2.gz ATAKTGQQKNDKTJ-LJQANCHMSA-N 0 0 597.719 5.291 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049918303 562694691 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578.589 5.531 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2ccccc2)CC1 ZINC000084759345 562752905 /nfs/dbraw/zinc/75/29/05/562752905.db2.gz JINOPJAZAMATHJ-RVIQQLCMSA-N 0 0 538.773 6.110 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000095539277 562754985 /nfs/dbraw/zinc/75/49/85/562754985.db2.gz URGOWPDPPXHGRM-KKPHBLIBSA-N 0 0 797.996 7.619 1 30 KKEFRN N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)OCCOC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1 ZINC000095540221 562755570 /nfs/dbraw/zinc/75/55/70/562755570.db2.gz TZTAYBMKFYSPIP-XSCIEUTISA-N 0 0 797.905 8.576 1 30 KKEFRN C[C@@H](CCC(=O)CNC(=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)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000095544720 562757827 /nfs/dbraw/zinc/75/78/27/562757827.db2.gz CXGCQTFEOXKWII-YMIPMVJZSA-N 0 0 808.051 6.715 1 30 KKEFRN COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544852 562757930 /nfs/dbraw/zinc/75/79/30/562757930.db2.gz MBRCTVYRRQMFTJ-PMERELPUSA-N 0 0 810.837 7.803 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095545318 562758014 /nfs/dbraw/zinc/75/80/14/562758014.db2.gz FIFOMEJSIJQOII-HKBQPEDESA-N 0 0 767.896 8.515 1 30 KKEFRN COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544928 562758015 /nfs/dbraw/zinc/75/80/15/562758015.db2.gz WRSNSPSCRCSZDK-PMERELPUSA-N 0 0 766.386 7.694 1 30 KKEFRN C[C@@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)C[C@H](C)N1Cc1ccccc1C(F)(F)F ZINC000095549119 562759762 /nfs/dbraw/zinc/75/97/62/562759762.db2.gz OSVKWGISTRDGRF-CKIYMEHHSA-N 0 0 798.954 7.931 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CNC(=O)OCCCCCCCC)COC ZINC000095552282 562760636 /nfs/dbraw/zinc/76/06/36/562760636.db2.gz WVYQOOYXUWCESK-CPWWBXQMSA-N 0 0 525.815 8.669 1 30 KKEFRN O=C([O-])C[C@@H]1CC[N@H+]([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095554528 562761327 /nfs/dbraw/zinc/76/13/27/562761327.db2.gz MVXLOAFTFDPCPK-BJINHMPWSA-N 0 0 807.858 8.298 1 30 KKEFRN N#Cc1cc(CN(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)ccn1 ZINC000095556596 562761834 /nfs/dbraw/zinc/76/18/34/562761834.db2.gz MOYXUUKKDXOLRX-UHFFFAOYSA-N 0 0 749.820 7.493 1 30 KKEFRN Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095559345 562762712 /nfs/dbraw/zinc/76/27/12/562762712.db2.gz DGDAEJXIYKFTSC-UHFFFAOYSA-N 0 0 687.678 6.916 1 30 KKEFRN Cc1cc(C)c(Oc2nc(NCCCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000095559441 562762736 /nfs/dbraw/zinc/76/27/36/562762736.db2.gz IALCBUGLHFSBCX-UHFFFAOYSA-N 0 0 760.907 9.417 1 30 KKEFRN O=C(CCCCC[C@@H]1c2nc(Cc3ccccc3)c(o2)[C@@H](Cc2ccccc2)CCCCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000095559559 562762757 /nfs/dbraw/zinc/76/27/57/562762757.db2.gz UYJXMQDQMVVXSA-FOYYQAIFSA-N 0 0 674.890 7.999 1 30 KKEFRN O=C1C(=O)C(CCCCCCCCCC[P+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)=C([O-])c2ccccc21 ZINC000095559810 562762894 /nfs/dbraw/zinc/76/28/94/562762894.db2.gz LQQWYSIVYKYHML-UHFFFAOYSA-O 0 0 617.790 11.007 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@@H]2c2ccccc2O)ccc1O ZINC000095563246 562763891 /nfs/dbraw/zinc/76/38/91/562763891.db2.gz CPXVBJJFLYLHHQ-BVUYLFCHSA-N 0 0 604.684 7.094 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccccc2O)ccc1O ZINC000095563245 562763902 /nfs/dbraw/zinc/76/39/02/562763902.db2.gz CPXVBJJFLYLHHQ-OWSKSLOZSA-N 0 0 604.684 7.094 1 30 KKEFRN COc1cc(OC)cc(C2=Cc3ccccc3[C@H](CC(C)=O)N2c2ccc(C#CC3(O)CCCCC3)cc2)c1 ZINC000095565747 562764728 /nfs/dbraw/zinc/76/47/28/562764728.db2.gz BCDUPVXXLWCODP-XIFFEERXSA-N 0 0 521.657 6.789 3 30 KKEFRN COc1ccc(NC(=O)[C@H](c2ccc(C#N)cc2)n2c3ccccc3nc(-c3cc4ccccc4[nH]3)c2=O)cc1 ZINC000095568192 562766377 /nfs/dbraw/zinc/76/63/77/562766377.db2.gz HENTYAGZHWZOEQ-PMERELPUSA-N 0 0 525.568 5.653 3 30 KKEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)Oc2ncc(C#Cc3ccc(C(F)(F)F)cc3)cc2C1=O ZINC000095570287 562768063 /nfs/dbraw/zinc/76/80/63/562768063.db2.gz RVIGWZREYZHPMJ-LWPQGVMLSA-N 0 0 630.667 6.037 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCOCCCC)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095570944 562768693 /nfs/dbraw/zinc/76/86/93/562768693.db2.gz HBNYPGCUPJHSQI-GIGWZHCTSA-N 0 0 506.728 5.526 3 30 KKEFRN CCCCCCCCCC(=O)NC(NC(=O)CCCCCCCCC)c1ccc(N(CC)CC)cc1 ZINC000095574001 562769865 /nfs/dbraw/zinc/76/98/65/562769865.db2.gz XENQYGFRJPYFJH-UHFFFAOYSA-N 0 0 501.800 8.045 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccccc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095576845 562770723 /nfs/dbraw/zinc/77/07/23/562770723.db2.gz VFTWARKXUXUFHZ-MHZLTWQESA-N 0 0 541.449 5.868 1 30 KKEFRN COc1ccc(CNC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(-c3ccccc3)cc2)cc1 ZINC000095579797 562771648 /nfs/dbraw/zinc/77/16/48/562771648.db2.gz HUHDFBZXNDROSZ-PMERELPUSA-N 0 0 506.646 6.283 1 30 KKEFRN CCOc1ccc(N=C2C(=O)N(CCCn3ccnc3)[C@H](c3ccc(Br)cc3)C2C(=O)c2ccccc2)cc1 ZINC000095579866 562771696 /nfs/dbraw/zinc/77/16/96/562771696.db2.gz MWROHNWNIMEKPP-GDLZYMKVSA-N 0 0 585.502 6.267 1 30 KKEFRN COCCN(C)c1cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2cn1 ZINC000095583398 562772935 /nfs/dbraw/zinc/77/29/35/562772935.db2.gz GGKBAEBXMLYHNN-UHFFFAOYSA-N 0 0 522.653 5.216 1 30 KKEFRN N#Cc1cc(S(=O)(=O)[N-]c2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1CC[NH2+]CC1 ZINC000095584706 562773321 /nfs/dbraw/zinc/77/33/21/562773321.db2.gz OLFOBRCLKZYECC-UHFFFAOYSA-N 0 0 509.440 5.382 1 30 KKEFRN COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NO)cc1OC ZINC000095586747 562774111 /nfs/dbraw/zinc/77/41/11/562774111.db2.gz IVGTXCKCPLHTEJ-IPXXLZSSSA-N 0 0 583.637 5.535 1 30 KKEFRN C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(C[NH2+]CCC(=O)[O-])c(C2CC2)c1 ZINC000095588540 562774725 /nfs/dbraw/zinc/77/47/25/562774725.db2.gz AMTXHXVQBKEMOV-ALQBTCKLSA-N 0 0 516.604 7.136 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12c3c(c4c(c(O)c3C)O[C@](C)(CC/C=C(\C)CCC=C(C)C)C=C4)O[C@]1(O)C(=O)C(C)=CC2=O ZINC000095589301 562774895 /nfs/dbraw/zinc/77/48/95/562774895.db2.gz BIIBZAQPPUWOPA-ILBVBJCDSA-N 0 0 682.942 10.564 1 30 KKEFRN CC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1 ZINC000095590617 562775295 /nfs/dbraw/zinc/77/52/95/562775295.db2.gz YJJMOLSEKJHYBL-RNCFNFMXSA-N 0 0 521.430 5.196 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000095590688 562775338 /nfs/dbraw/zinc/77/53/38/562775338.db2.gz FYZDNTIQBDSAKG-UXBLZVDNSA-N 0 0 553.438 7.239 1 30 KKEFRN COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2OC)C1=O ZINC000095590747 562775345 /nfs/dbraw/zinc/77/53/45/562775345.db2.gz UGCUKCYPAMRIBT-PJIGKQEJSA-N 0 0 603.719 5.304 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2ccccc2c1 ZINC000095591539 562775662 /nfs/dbraw/zinc/77/56/62/562775662.db2.gz VYUSPCKHRTVBMC-UHFFFAOYSA-N 0 0 554.528 8.493 1 30 KKEFRN O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 ZINC000095591633 562775681 /nfs/dbraw/zinc/77/56/81/562775681.db2.gz VTDKVLOPDSWYSF-RUQYIBFVSA-N 0 0 681.447 7.901 1 30 KKEFRN C#C[C@@H](O)/C=C/CCCCCCCCCCCC#CCCCCCCCCCCC[C@H](O)C#CC#CCO ZINC000095592151 562775882 /nfs/dbraw/zinc/77/58/82/562775882.db2.gz YTRIODLENJFESA-LLDXWXEHSA-N 0 0 522.814 7.482 1 30 KKEFRN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1I ZINC000095596779 562777056 /nfs/dbraw/zinc/77/70/56/562777056.db2.gz WXGPEXZGCVZPNW-UHFFFAOYSA-N 0 0 565.223 6.142 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O ZINC000095596726 562777093 /nfs/dbraw/zinc/77/70/93/562777093.db2.gz BFMZRUUETNLDNX-YAZXHFDCSA-N 0 0 670.884 9.126 1 30 KKEFRN CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(C=CC(=O)OC)cc4OC)c4ccccn4)ccc3n2C)cc1 ZINC000095601209 562779493 /nfs/dbraw/zinc/77/94/93/562779493.db2.gz UQFNOMXBYFIAJP-FYJGNVAPSA-N 0 0 789.890 6.840 1 30 KKEFRN N#CCCCN1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3o/c2=N\c2ccccc2)CC1 ZINC000095601461 562779646 /nfs/dbraw/zinc/77/96/46/562779646.db2.gz RSUBWEPWSHIRRG-MEIHLTSWSA-N 0 0 570.491 6.106 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccc(Cl)cc1)=C[C@H]3c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000095602845 562780224 /nfs/dbraw/zinc/78/02/24/562780224.db2.gz XSDAEVDZHTYSRK-FQEVSTJZSA-N 0 0 592.442 7.245 1 30 KKEFRN CCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 ZINC000095603586 562780592 /nfs/dbraw/zinc/78/05/92/562780592.db2.gz PZDHSJCHUCZOEL-UHFFFAOYSA-N 0 0 557.610 9.452 1 30 KKEFRN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccc(Cl)cc1)=C[C@@H]3c1c2ccccc2[nH]c1-c1ccccc1 ZINC000095603567 562780593 /nfs/dbraw/zinc/78/05/93/562780593.db2.gz CALURYCEKPVCAU-HXUWFJFHSA-N 0 0 557.997 6.591 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(CC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000095606157 562781926 /nfs/dbraw/zinc/78/19/26/562781926.db2.gz LKFIIAYRXCYMDP-HJJFNHRCSA-N 0 0 750.325 7.227 1 30 KKEFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000095609764 562783979 /nfs/dbraw/zinc/78/39/79/562783979.db2.gz NQNOUICJQDLKBY-UNHORJANSA-N 0 0 748.921 6.111 1 30 KKEFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000095609765 562783992 /nfs/dbraw/zinc/78/39/92/562783992.db2.gz NQNOUICJQDLKBY-RRUVMKMCSA-N 0 0 748.921 6.111 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000095610314 562784303 /nfs/dbraw/zinc/78/43/03/562784303.db2.gz IIHADCNMIOPKBW-GYLQPDQESA-N 0 0 768.004 7.651 1 30 KKEFRN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)[C@H](O)c2nc3ccccc3s2)cc1 ZINC000095610701 562784564 /nfs/dbraw/zinc/78/45/64/562784564.db2.gz XDHZCIYLIIEAJR-NYDUWQFHSA-N 0 0 840.041 5.067 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1ccc(COCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)cc1)c1cccnc1 ZINC000095612038 562785205 /nfs/dbraw/zinc/78/52/05/562785205.db2.gz ZEBAPLYBEXTAPK-PGUTWTPWSA-N 0 0 780.351 7.202 1 30 KKEFRN COc1ccc2c(-c3cc(C(F)(F)F)c(C#N)c(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5cc(OC)ccc45)n3)cn(S(=O)(=O)c3ccc(C)cc3)c2c1 ZINC000095612232 562785349 /nfs/dbraw/zinc/78/53/49/562785349.db2.gz RYTPIFSOGXQHPH-UHFFFAOYSA-N 0 0 770.811 8.324 1 30 KKEFRN 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KKEFRN Brc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(Br)cc3)n2)cc1 ZINC000103189864 562815691 /nfs/dbraw/zinc/81/56/91/562815691.db2.gz JWDAIJWTKWJNOI-GVMHHDIUSA-N 0 0 539.227 6.426 1 30 KKEFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(C#N)cc4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103197481 562815944 /nfs/dbraw/zinc/81/59/44/562815944.db2.gz GBXVJRRBHVESPR-YCAMKHIRSA-N 0 0 552.727 5.425 1 30 KKEFRN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1 ZINC000103201188 562816067 /nfs/dbraw/zinc/81/60/67/562816067.db2.gz MUDFXATURRQOKN-UHFFFAOYSA-N 0 0 523.149 5.979 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1c1cccc(Br)c1 ZINC000103207575 562816473 /nfs/dbraw/zinc/81/64/73/562816473.db2.gz FASCMEHKPGNAID-GMAHTHKFSA-N 0 0 565.815 5.226 1 30 KKEFRN Cc1ccc(NC(=O)C(=O)OCn2c(-c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F)cc1 ZINC000103214074 562816946 /nfs/dbraw/zinc/81/69/46/562816946.db2.gz HDVIGBFHXWHKKE-UHFFFAOYSA-N 0 0 540.723 5.909 1 30 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CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H]2C[C@@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000169348092 562862128 /nfs/dbraw/zinc/86/21/28/562862128.db2.gz NVAZDXQITLQGFH-YYCHTJTKSA-N 0 0 640.742 10.029 1 30 KKEFRN C#Cc1cc2c(OS(=O)(=O)c3ccc(C)cc3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc2c(C)c1OC ZINC000169349093 562862450 /nfs/dbraw/zinc/86/24/50/562862450.db2.gz FJGSWUCYKRKKIH-UHFFFAOYSA-N 0 0 587.650 5.523 1 30 KKEFRN CC(C)OC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)C)C1=O ZINC000169349409 562862480 /nfs/dbraw/zinc/86/24/80/562862480.db2.gz MDMFKEZQHNYPHC-MHZLTWQESA-N 0 0 616.474 7.901 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1 ZINC000169349679 562862695 /nfs/dbraw/zinc/86/26/95/562862695.db2.gz BIHOXSFRMNVXGX-DFXYEROKSA-N 0 0 619.481 8.039 1 30 KKEFRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([C@H]2S/C(=N\c3cccc(F)c3)N(Cc3cc(F)c(F)c(F)c3)C2=O)cc1 ZINC000169351877 562863012 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KKEFRN CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000653793704 562912808 /nfs/dbraw/zinc/91/28/08/562912808.db2.gz XYSULCHOWIQAMZ-MUUNZHRXSA-N 0 0 520.718 5.978 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@H]2c2ccccc2O)ccc1O ZINC000653808762 562913792 /nfs/dbraw/zinc/91/37/92/562913792.db2.gz SQXOZJNTHNYVDB-ZBYMFNJYSA-N 0 0 603.696 7.622 1 30 KKEFRN O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000653808760 562913798 /nfs/dbraw/zinc/91/37/98/562913798.db2.gz SOJZMBOWRWJKBH-UHFFFAOYSA-N 0 0 686.922 9.002 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc(Cl)cc2Cl)ccc1O ZINC000653810074 562913802 /nfs/dbraw/zinc/91/38/02/562913802.db2.gz SZUKEQPCQWXFBR-LFCLVORCSA-N 0 0 656.587 9.223 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@H]21)[C@H](OC)O[C@H]3OC(C)=O ZINC000653811123 562913837 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/nfs/dbraw/zinc/91/45/99/562914599.db2.gz ZWVZAYPQDJPEDX-VCHYOVAHSA-N 0 0 517.585 6.962 1 30 KKEFRN COc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000653837916 562914815 /nfs/dbraw/zinc/91/48/15/562914815.db2.gz PCGCWQHPTVXXQZ-PEQYHHCYSA-N 0 0 573.734 5.605 1 30 KKEFRN FC(F)(F)c1ccc2c(n1)nc(-c1ccccc1)nc2OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000653845075 562915081 /nfs/dbraw/zinc/91/50/81/562915081.db2.gz HKYCPPNLTRMKML-UHFFFAOYSA-N 0 0 718.396 8.010 1 30 KKEFRN CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(C#N)ccn2)CC1 ZINC000653846578 562915216 /nfs/dbraw/zinc/91/52/16/562915216.db2.gz QDDIHFWHAYYHEQ-NSJVFKKDSA-N 0 0 689.657 6.678 1 30 KKEFRN COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1 ZINC000653846509 562915225 /nfs/dbraw/zinc/91/52/25/562915225.db2.gz GPBLVPTURVPPQW-WSGPNKEYSA-N 0 0 607.663 6.136 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)/C=C\c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653865365 562916187 /nfs/dbraw/zinc/91/61/87/562916187.db2.gz SLFJCJQVBPYUBH-KFPDCMGOSA-N 0 0 604.872 7.940 1 30 KKEFRN COc1ccc([C@@H]2CC(/C=C/C(=O)c3ccc(-n4c(=O)c5ccccc5nc4-c4ccco4)cc3)=NN2C(C)=O)cc1 ZINC000653867718 562916309 /nfs/dbraw/zinc/91/63/09/562916309.db2.gz ADRJDVNOEJRYNY-VNUDCDDXSA-N 0 0 558.594 5.743 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 ZINC000653907606 562917613 /nfs/dbraw/zinc/91/76/13/562917613.db2.gz LPKJHRKTAGXLDI-UHFFFAOYSA-N 0 0 649.770 5.467 1 30 KKEFRN COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 ZINC000653912864 562917758 /nfs/dbraw/zinc/91/77/58/562917758.db2.gz KHDZTPNMZCTKCJ-LPEPFOFCSA-N 0 0 633.111 5.525 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccccc1F ZINC000653914432 562917831 /nfs/dbraw/zinc/91/78/31/562917831.db2.gz VUOXVXAPOTVYCI-FABQOPTDSA-N 0 0 574.056 5.686 1 30 KKEFRN C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@H](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000084153880 565121843 /nfs/dbraw/zinc/12/18/43/565121843.db2.gz CNNXOEYBWDNYRL-NPEXCWITSA-N 0 0 646.818 6.251 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@@H](CCCCC2(CC(=O)[O-])CCCC2)[NH2+][C@@H]([C@H](C)O)CC#Cc2ccccc2CC1 ZINC000085490670 565126133 /nfs/dbraw/zinc/12/61/33/565126133.db2.gz ZZTZAXRKLSYQRV-MDVCNQDLSA-N 0 0 637.902 6.215 1 30 biogenic,in-vitro KKEFRN 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)[NH+](C)C)C3(C)C ZINC000085492236 565126986 /nfs/dbraw/zinc/12/69/86/565126986.db2.gz NNPJVZHKKMTATL-JLSKTGTPSA-N 0 0 695.850 5.667 1 30 biogenic,in-vitro KKEFRN C[C@H](CCCc1ccccc1)CC[C@H](O)[C@]12[C@@H](O)CC[C@@](C)(C3CCCC3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085541884 565139717 /nfs/dbraw/zinc/13/97/17/565139717.db2.gz YNHWCXIZXZXBLY-YBKQDTKVSA-N 0 0 674.919 6.854 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(C(C)C)c2)c1 ZINC000085593939 565149984 /nfs/dbraw/zinc/14/99/84/565149984.db2.gz NDZHZLGHLLAKMA-XXVJUQKKSA-N 0 0 654.764 6.063 1 30 biogenic,in-vitro KKEFRN CCCCCNc1cc(-c2cc(CC[C@H]3O[C@]3(C)C(=O)O[C@@H]3Cc4c(cc5oc(C)cc(O)c-5c4=O)OC3(C)C)cc(N)n2)ccn1 ZINC000085594028 565150953 /nfs/dbraw/zinc/15/09/53/565150953.db2.gz FROOKVCBOSIEMF-PQUNRTFBSA-N 0 0 642.753 5.864 1 30 biogenic,in-vitro KKEFRN CCCCCc1ccccc1CCCCCCC[C@H]1CC(=O)CCc2ccc(OC)c(c2)OCc2ccc3c(ccc(O)c3CC#CO1)c2 ZINC000085596130 565154686 /nfs/dbraw/zinc/15/46/86/565154686.db2.gz KAVPGROJUUQEON-KDXMTYKHSA-N 0 0 660.895 10.243 1 30 biogenic,in-vitro KKEFRN COc1cc([C@H]2CC(=O)C[C@H](O)[C@H]([C@@]34c5cc(O)c(O)cc5CC[C@H]3CCC[C@H]4O)CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626052 565159483 /nfs/dbraw/zinc/15/94/83/565159483.db2.gz FNKQOTWTUDZJAI-IYJIRBLWSA-N 0 0 610.747 5.533 1 30 biogenic,in-vitro KKEFRN CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H](CC(=O)c4cc[nH]c4)c4ccc(C(N)N)cc4)c3)c2)CCCC1 ZINC000085629785 565162175 /nfs/dbraw/zinc/16/21/75/565162175.db2.gz SVPNQVNEHQJNKH-HAHBWNJQSA-N 0 0 676.878 7.963 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H](COc1c2occc2c(OC)c2ccc(=O)oc21)OC(C)(C)[C@@H](O)COc1c2occc2c(OC)c2ccc(=O)oc21 ZINC000085838295 565169928 /nfs/dbraw/zinc/16/99/28/565169928.db2.gz JXAVUIQDQXFQNF-PKTZIBPZSA-N 0 0 632.618 5.968 1 30 biogenic,in-vitro KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095099084 565172481 /nfs/dbraw/zinc/17/24/81/565172481.db2.gz CWBPOOVULYCSDV-HIORVUNJSA-N 0 0 602.900 10.003 1 30 biogenic,in-vitro KKEFRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1 ZINC000150338811 571457180 /nfs/dbraw/zinc/45/71/80/571457180.db2.gz XOHVXTSZCPGRLC-UZGUBXJASA-N 0 0 742.777 5.323 2 30 KKEFRN CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC ZINC000040164627 571757480 /nfs/dbraw/zinc/75/74/80/571757480.db2.gz MMXVUIXFSQFCJO-VMNLQMMRSA-N 0 0 536.838 9.168 1 30 endogenous,in-man KKEFRN CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c(O)c1C=O ZINC000085646219 571787115 /nfs/dbraw/zinc/78/71/15/571787115.db2.gz SUAXEWQRYKSWIW-JWUQTBJASA-N 0 0 594.833 9.484 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCC(=O)OCC(O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625584 571800053 /nfs/dbraw/zinc/80/00/53/571800053.db2.gz HLHDHRLWUZRJSS-CLFAGFIQSA-N 0 0 508.784 8.388 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000095625630 571800271 /nfs/dbraw/zinc/80/02/71/571800271.db2.gz JXOBLOUJGKKGGQ-ICIJTSIASA-N 0 0 558.844 9.276 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC ZINC000095625629 571800293 /nfs/dbraw/zinc/80/02/93/571800293.db2.gz JXOBLOUJGKKGGQ-BSXPULOESA-N 0 0 558.844 9.276 1 30 endogenous,in-man KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O ZINC000100773579 571818463 /nfs/dbraw/zinc/81/84/63/571818463.db2.gz KGSZHKRKHXOAMG-OJCNYLSASA-N 0 0 536.797 8.990 1 30 endogenous,in-man KKEFRN C=C[C@@H](C#CC#CC[C@@H]1O[C@@H]1CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000100783976 571840928 /nfs/dbraw/zinc/84/09/28/571840928.db2.gz MGQITZGZKLABCX-MPCBZVDVSA-N 0 0 522.814 9.423 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC ZINC000100784412 571841930 /nfs/dbraw/zinc/84/19/30/571841930.db2.gz BTMQZPSXHCHNPR-BJPQHXAFSA-N 0 0 510.800 8.612 1 30 endogenous,in-man KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/CCCCCCCC ZINC000100784899 571842267 /nfs/dbraw/zinc/84/22/67/571842267.db2.gz PDGGOMMJKLWQJC-BGSREWERSA-N 0 0 560.860 9.500 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=C[C@H](O)CC1(C)C ZINC000040164345 574410930 /nfs/dbraw/zinc/41/09/30/574410930.db2.gz OTHWKRBAHPOBSP-CKJADKKOSA-N 0 0 566.870 10.467 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000040164347 574410953 /nfs/dbraw/zinc/41/09/53/574410953.db2.gz OTHWKRBAHPOBSP-JJRMYYJMSA-N 0 0 566.870 10.467 1 30 endogenous,in-man KKEFRN C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC ZINC000085831935 574411355 /nfs/dbraw/zinc/41/13/55/574411355.db2.gz BFPKTKVUPNVZLI-VRUJMVCFSA-N 0 0 520.798 9.199 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085881626 574411428 /nfs/dbraw/zinc/41/14/28/574411428.db2.gz VYIRVAXUEZSDNC-WXMQVEKNSA-N 0 0 584.885 9.806 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@@]1(C)CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C ZINC000085881720 574411482 /nfs/dbraw/zinc/41/14/82/574411482.db2.gz YOYRSOYUXNJBMN-UESAYBSNSA-N 0 0 596.852 9.482 1 30 endogenous,in-man KKEFRN C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@](C)(C=C)CC/C=C(/C)CCC=C(C)C)cc(O)c2O)c1 ZINC000086039202 574411685 /nfs/dbraw/zinc/41/16/85/574411685.db2.gz FBBLBOYXADGJGC-FNIJOAAYSA-N 0 0 626.922 12.009 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]1(C)C[C@@H](O)CC1(C)C ZINC000100777007 574412063 /nfs/dbraw/zinc/41/20/63/574412063.db2.gz TWTPPPZIWNGQCQ-IKDDPQDMSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(/C)C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C ZINC000100781330 574412288 /nfs/dbraw/zinc/41/22/88/574412288.db2.gz BZQRJBLJDFPOBX-CMOWCJBTSA-N 0 0 594.836 8.353 1 30 endogenous,in-man KKEFRN CC(=CC=C/C(C)=C/C=C/C=C(C)\C=C/C=C(/C)C#CC1=C(C)C[C@@H](O)CC1(C)C)C(=O)C[C@]1(O)[C@@H](C)CC(=O)CC1(C)C ZINC000100781532 574412323 /nfs/dbraw/zinc/41/23/23/574412323.db2.gz BNDHJHDWBOVXQE-SRIKVUADSA-N 0 0 598.868 8.657 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](O)CC1(C)C ZINC000100782993 574412416 /nfs/dbraw/zinc/41/24/16/574412416.db2.gz MQZIGYBFDRPAKN-OZFGJZRSSA-N 0 0 596.852 8.905 1 30 endogenous,in-man KKEFRN N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1cccc(Cl)c1)N1CC[C@H](NCc3cncn3C2)C1=O ZINC000026470208 581100989 /nfs/dbraw/zinc/10/09/89/581100989.db2.gz MVPXMHNFAQUXRM-XTEPFMGCSA-N 0 0 509.997 5.042 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000059723350 717132089 /nfs/dbraw/zinc/13/20/89/717132089.db2.gz KDXVSDQFHRZPKV-RUZDIDTESA-O 0 0 538.683 5.782 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OC[C@@H](C)[N+](C)(C)C)OC(C)=O ZINC000043352778 717128907 /nfs/dbraw/zinc/12/89/07/717128907.db2.gz WSVFWYHGDYXRMI-VPUSJEBWSA-O 0 0 538.727 6.644 1 30 KKEFRN CCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043683165 717129490 /nfs/dbraw/zinc/12/94/90/717129490.db2.gz CTGXNLQQXGCVHS-MHZLTWQESA-O 0 0 540.812 7.836 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000056870990 717130388 /nfs/dbraw/zinc/13/03/88/717130388.db2.gz WHHNGIKQIRHPSY-ZYRNGQCSSA-O 0 0 564.721 6.339 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000085480335 717136409 /nfs/dbraw/zinc/13/64/09/717136409.db2.gz ZAOLUUYNQPAHMS-HHHXNRCGSA-O 0 0 566.737 6.563 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC=O ZINC000102188897 717145496 /nfs/dbraw/zinc/14/54/96/717145496.db2.gz BBASNTQPDXPDFB-RUZDIDTESA-O 0 0 510.673 5.866 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102188429 717145503 /nfs/dbraw/zinc/14/55/03/717145503.db2.gz LWDJUBRBHIVQQB-AREMUKBSSA-O 0 0 552.710 6.173 1 30 KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C[C@H]4c5cc6cc(ccc6cc5CC[C@H]4O)C[C@]13C)[C@@]2(O)OC ZINC000085546166 291895717 /nfs/dbraw/zinc/89/57/17/291895717.db2.gz IVNUYCFNJQHOEI-QOJOWWMQSA-N 0 0 552.711 5.057 1 30 biogenic,in-vitro KKEFRN C=CCc1ccc(O)c(-c2cc([C@H](O)[C@H](O)COc3ccc(CC=C)cc3-c3cc(CC=C)ccc3O)ccc2O)c1 ZINC000085511933 291897752 /nfs/dbraw/zinc/89/77/52/291897752.db2.gz FVWZTCBBMRXVFJ-VHFKIGOXSA-N 0 0 564.678 6.796 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@@]14Cc1ccc5cc6c(cc5c1)[C@@H](Cc1cccc(c1)CCC(=O)[C@]34[C@@]2(O)OC)[C@H](O)CC6 ZINC000085546182 291896576 /nfs/dbraw/zinc/89/65/76/291896576.db2.gz QFVBPTMDNNKMCV-WFFWHHBRSA-N 0 0 578.749 5.447 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C4(CCCC4)[C@H](CO)c4ccc5ccc(cc5c4)C[C@]13C)[C@@]2(O)OC ZINC000085546187 291896580 /nfs/dbraw/zinc/89/65/80/291896580.db2.gz UTJJIVHMPCNPMR-AHZDFNFASA-N 0 0 580.765 6.011 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C[C@H]4c5cc6cc(ccc6cc5CC[C@@H]4O)C[C@]13C1CCCCC1)[C@]2(O)OC ZINC000085546212 291896584 /nfs/dbraw/zinc/89/65/84/291896584.db2.gz KNTMROPDTDFALO-XRWXSEQZSA-N 0 0 620.830 6.617 1 30 biogenic,in-vitro KKEFRN CC(C)=C1CCc2ccc3c(c2)CC#CC[C@@]2(C)Oc4ccc5ccc(=O)oc5c4[C@@H](OC(=O)C[C@@H]4C[C@@H](c5cccc(Cc6ccccc6)c5)CC[C@@H]34)[C@@H]2OC1=O ZINC000150359455 291909445 /nfs/dbraw/zinc/90/94/45/291909445.db2.gz IDWZZZPMUIALAK-GYCZTJPRSA-N 0 0 772.938 10.021 1 30 biogenic,in-vitro KKEFRN CC(C)CCC[C@H](C)CC[C@H](O)[C@]12[C@@H](O)CCC(C)(C)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542283 291912399 /nfs/dbraw/zinc/91/23/99/291912399.db2.gz LYRALGODLDYFGY-YNSWVQQGSA-N 0 0 586.810 5.487 1 30 biogenic,in-vitro KKEFRN CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+][C@@H]([C@H](C)O)CC#Cc2c(CCCCO)cccc2CC1 ZINC000085490682 291933136 /nfs/dbraw/zinc/93/31/36/291933136.db2.gz DWIIIQGAMHDDKR-ZHWHPZHOSA-N 0 0 655.917 5.360 1 30 biogenic,in-vitro KKEFRN CCNc1cccc(CCCC[C@@H]2C=CC(=O)C[C@H]2C[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4CC#CO2)c3)c1 ZINC000085596032 291942384 /nfs/dbraw/zinc/94/23/84/291942384.db2.gz YVIADGGITHIXNV-XERVTFIWSA-N 0 0 699.888 9.406 1 30 biogenic,in-vitro KKEFRN CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@@H](C)O5 ZINC000044351784 291963598 /nfs/dbraw/zinc/96/35/98/291963598.db2.gz JXVGZQWFGMBBFV-UORHYOFISA-N 0 0 562.703 6.091 1 30 biogenic,in-vitro KKEFRN 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518.538 5.933 1 30 KKEFRN C(=NNc1ccc(-c2nc3ccccc3[nH]2)cc1)c1c2ccccc2[nH]c1-c1ccc(Cc2ccccc2)cc1 ZINC000005544480 561696669 /nfs/dbraw/zinc/69/66/69/561696669.db2.gz DXKMISYPBGJQID-GOJREDGKSA-N 0 0 517.636 8.415 1 30 KKEFRN CCOc1ccc(N2C(=O)/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000005732407 561697739 /nfs/dbraw/zinc/69/77/39/561697739.db2.gz KVJMMJMONKEMGQ-USHMODERSA-N 0 0 569.021 6.115 1 30 KKEFRN CCOC(=O)CC[C@@H](NC(=O)c1ccc(/N=C/c2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC ZINC000005811586 561698530 /nfs/dbraw/zinc/69/85/30/561698530.db2.gz ZLLPWAXAXGKTGC-ZQWBQZCQSA-N 0 0 606.601 6.071 1 30 KKEFRN C=CC[C@@H](N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000005847926 561699508 /nfs/dbraw/zinc/69/95/08/561699508.db2.gz JPYACDVCLRDPPA-ACHIHNKUSA-N 0 0 598.636 7.236 1 30 KKEFRN N#CCCN(CCCN(C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 ZINC000005922469 561700098 /nfs/dbraw/zinc/70/00/98/561700098.db2.gz RKNKSJOBWHUXAA-UHFFFAOYSA-N 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KBCYRJMHJBESOS-DEOSSOPVSA-N 0 0 559.522 7.943 1 30 KKEFRN CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1 ZINC000026283634 561779433 /nfs/dbraw/zinc/77/94/33/561779433.db2.gz JGULPENQLDMDPJ-XMMPIXPASA-N 0 0 561.494 7.434 1 30 KKEFRN CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000026395234 561786665 /nfs/dbraw/zinc/78/66/65/561786665.db2.gz RAHAEYSVRGAPDR-VQGFFRNUSA-N 0 0 522.733 6.706 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000026403607 561789011 /nfs/dbraw/zinc/78/90/11/561789011.db2.gz UKDMDCIRQTXGLS-LEVIVBMPSA-N 0 0 558.766 7.010 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)C1=C3 ZINC000026469153 561790081 /nfs/dbraw/zinc/79/00/81/561790081.db2.gz IXZKTPFMPNKMRC-KNKFBECKSA-N 0 0 673.938 9.146 1 30 KKEFRN CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)c(NC(=O)[C@H]3CC[C@@H]4[C@H]5CNC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)c2)cc1 ZINC000026576243 561800132 /nfs/dbraw/zinc/80/01/32/561800132.db2.gz YNNSWQDWQWPZOM-QMCMGKOKSA-N 0 0 580.857 8.802 1 30 KKEFRN CC(C)(C)c1cc(Br)ccc1NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026576574 561800470 /nfs/dbraw/zinc/80/04/70/561800470.db2.gz LKDQSNWQLXOUNX-SGOWYRAVSA-N 0 0 527.547 6.600 1 30 KKEFRN CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CC[C@@H]4[C@@H]5CNC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)CCCC2)cc1 ZINC000026578251 561802929 /nfs/dbraw/zinc/80/29/29/561802929.db2.gz HSLBNURTOUIFTB-ICYLJMMGSA-N 0 0 516.770 6.785 1 30 KKEFRN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](c2ccc(O)cc2)C3)c(Cl)cc1Cl ZINC000026658213 561809782 /nfs/dbraw/zinc/80/97/82/561809782.db2.gz UMCBFQNRSMSXAY-MRXNPFEDSA-N 0 0 578.543 6.187 1 30 KKEFRN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](c2ccc(O)cc2)C3)c(Cl)cc1Cl ZINC000026658207 561809797 /nfs/dbraw/zinc/80/97/97/561809797.db2.gz UMCBFQNRSMSXAY-INIZCTEOSA-N 0 0 578.543 6.187 1 30 KKEFRN O=C(OCC#CCCCCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc2cc3ccccc3cc2c1 ZINC000026671106 561812397 /nfs/dbraw/zinc/81/23/97/561812397.db2.gz LLAZAWMTZWJRLM-UHFFFAOYSA-N 0 0 544.672 7.344 1 30 KKEFRN O=C(OCC#CCCCCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000026675102 561813766 /nfs/dbraw/zinc/81/37/66/561813766.db2.gz OQHWXDITWJHQDF-UHFFFAOYSA-N 0 0 574.654 5.813 1 30 KKEFRN O=C(CN(C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCc2ccccc21)[C@@H]1CCCc2ccccc21)NO ZINC000026722288 561815426 /nfs/dbraw/zinc/81/54/26/561815426.db2.gz CQWGNGOLUOZZBZ-NOCHOARKSA-N 0 0 618.734 6.802 1 30 KKEFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027081030 561835039 /nfs/dbraw/zinc/83/50/39/561835039.db2.gz DOJHCLMMZBGBQY-MUQYBZNMSA-N 0 0 650.824 5.147 1 30 KKEFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N 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ZINC000028373963 561918935 /nfs/dbraw/zinc/91/89/35/561918935.db2.gz FKPFCUCKJURQCM-WCMJOSRZSA-N 0 0 506.865 6.772 1 30 KKEFRN C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CC[C@H](O)C1 ZINC000028529501 561934190 /nfs/dbraw/zinc/93/41/90/561934190.db2.gz KEWLJSVNGHJZNQ-PPHZAIPVSA-N 0 0 551.474 5.127 1 30 KKEFRN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570219 561938583 /nfs/dbraw/zinc/93/85/83/561938583.db2.gz JIWGLAUBRTXBNX-XKKPCFNCSA-N 0 0 639.641 5.299 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000028572494 561940188 /nfs/dbraw/zinc/94/01/88/561940188.db2.gz KMTLDHCLGFVLKS-QVCFCZHNSA-N 0 0 547.780 5.748 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572665 561940275 /nfs/dbraw/zinc/94/02/75/561940275.db2.gz IVUJLUOFPHOBPG-NIVRLLLZSA-N 0 0 575.834 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CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(F)cc3C)[C@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C2)CC1 ZINC000028824709 561969982 /nfs/dbraw/zinc/96/99/82/561969982.db2.gz VCENFKCGBAWAEQ-IZZNHLLZSA-N 0 0 654.627 6.849 1 30 KKEFRN CC(=O)c1ccc(Oc2ccc(-c3scc(-c4ccccc4Cl)c3C=C(O)NC(=N)N)cc2)cc1 ZINC000028826079 561971152 /nfs/dbraw/zinc/97/11/52/561971152.db2.gz MOWOCBABTRBSFW-UHFFFAOYSA-N 0 0 504.011 6.073 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC(=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 ZINC000028863118 561972088 /nfs/dbraw/zinc/97/20/88/561972088.db2.gz KABIDEWDWGVTKK-IPKLJZGYSA-N 0 0 706.964 9.838 1 30 KKEFRN Cc1cccc(C)c1NC(=O)/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000028865358 561973379 /nfs/dbraw/zinc/97/33/79/561973379.db2.gz WJEAAYXHHKMVAH-WIMABLQSSA-N 0 0 566.570 5.193 1 30 KKEFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028869001 561973775 /nfs/dbraw/zinc/97/37/75/561973775.db2.gz RFRIYEZLKPZDGU-UHFFFAOYSA-N 0 0 506.477 5.725 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccc2c(c1)C(=O)c1cc(CC[C@H]3C(=C)CC[C@@H]4[C@]3(C)CCC[C@]4(C)C(=O)OC)ccc1C2=O ZINC000028869904 561973881 /nfs/dbraw/zinc/97/38/81/561973881.db2.gz LLZQNXMSCKQUGW-POUXPKBVSA-N 0 0 733.002 10.231 1 30 KKEFRN Cc1ccc(/C=N/NCc2nc3ccc(Br)cc3c(=O)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000028873494 561974735 /nfs/dbraw/zinc/97/47/35/561974735.db2.gz YAXVVKDRMFEAHT-VFLNYLIXSA-N 0 0 564.896 6.357 1 30 KKEFRN CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1 ZINC000028896994 561979149 /nfs/dbraw/zinc/97/91/49/561979149.db2.gz NHEJJPLEDWQCHL-UHFFFAOYSA-N 0 0 504.793 5.052 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(=O)/C=C/c3ccccc3)C3=C(C)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900140 561979729 /nfs/dbraw/zinc/97/97/29/561979729.db2.gz FDDZZDBPOFEMGE-QJXJSOKPSA-N 0 0 680.838 7.839 1 30 KKEFRN C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC(C)=C([C@@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c2ccccc2)C1(C)C ZINC000028900160 561979767 /nfs/dbraw/zinc/97/97/67/561979767.db2.gz RXAHNWXSBBHAJE-JXOUIPQGSA-N 0 0 650.765 5.687 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCCNC(=O)C1CCC1 ZINC000028902966 561980176 /nfs/dbraw/zinc/98/01/76/561980176.db2.gz AYYXHEXYNSQCSS-UHFFFAOYSA-N 0 0 500.813 6.543 1 30 KKEFRN C[C@@]1(N)Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O ZINC000028950054 561981254 /nfs/dbraw/zinc/98/12/54/561981254.db2.gz BXHPSYQIHJUXBU-QIKUIUABSA-N 0 0 583.610 6.063 1 30 KKEFRN CCCN1c2ccccc2[C@@H](N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951573 561981679 /nfs/dbraw/zinc/98/16/79/561981679.db2.gz NIWAAOQMMJIQQE-MGBGTMOVSA-N 0 0 580.758 5.019 1 30 KKEFRN COC(=O)N=C(NC[C@@H](C)c1c2cc(C(C)(C)C(=O)N3C4CCC3CC4)sc2[nH]c1-c1cc(C)cc(C)c1)N1CC[C@H](c2ccncc2)C1 ZINC000028961368 561984209 /nfs/dbraw/zinc/98/42/09/561984209.db2.gz LBNVTKXFWRBTPJ-PRQUYDSLSA-N 0 0 680.919 7.644 1 30 KKEFRN C=CC(C)(C)c1c(O)c(O)c(C(C)(C)C=C)c2c1ccc1c2N(C)[C@@H](CC(C)=O)c2c-1ccc(OC)c2OC ZINC000028969967 561985699 /nfs/dbraw/zinc/98/56/99/561985699.db2.gz JBKDWQUWYFBOCS-QFIPXVFZSA-N 0 0 529.677 7.332 1 30 KKEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1 ZINC000029040667 561990764 /nfs/dbraw/zinc/99/07/64/561990764.db2.gz WHRUFVREOVSTHY-NSOVKSMOSA-N 0 0 589.724 6.344 1 30 KKEFRN Cc1c(C(=O)N[C@@H](C)c2ccccc2)cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c12 ZINC000029049584 561994031 /nfs/dbraw/zinc/99/40/31/561994031.db2.gz NICUKVPSUWWHOK-NRFANRHFSA-N 0 0 529.604 5.705 1 30 KKEFRN COc1ccc(CCCC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)cc1OC ZINC000029128790 562001121 /nfs/dbraw/zinc/00/11/21/562001121.db2.gz ACGZLYSAITUWCA-HHHXNRCGSA-N 0 0 525.653 5.170 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccc2)cn1-c1ccc(C#N)cc1 ZINC000029129445 562001923 /nfs/dbraw/zinc/00/19/23/562001923.db2.gz YCEWYVGKSIYEOE-OAQYLSRUSA-N 0 0 612.649 6.136 1 30 KKEFRN COc1ccc([C@]2(c3ccc(C#N)c(C(F)(F)F)c3)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1 ZINC000029134218 562003920 /nfs/dbraw/zinc/00/39/20/562003920.db2.gz OTEZLCVOLQVBOH-XMMPIXPASA-N 0 0 544.411 5.476 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN(Cc2cccc(F)c2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1 ZINC000029237547 562009747 /nfs/dbraw/zinc/00/97/47/562009747.db2.gz APOPKKDYMOSAIA-UHFFFAOYSA-N 0 0 625.173 6.826 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN(Cc2ccc(F)cc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1 ZINC000029237959 562009892 /nfs/dbraw/zinc/00/98/92/562009892.db2.gz MDOLNMYVGZJXLJ-UHFFFAOYSA-N 0 0 625.173 6.826 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010300 /nfs/dbraw/zinc/01/03/00/562010300.db2.gz YUVAYACCIYHRKR-KSHSAZTKSA-N 0 0 652.876 6.898 1 30 KKEFRN C#CCN1N=C2/C(=C/c3cccc(C(F)(F)F)c3)CS(=O)(=O)C[C@H]2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000029243652 562010444 /nfs/dbraw/zinc/01/04/44/562010444.db2.gz ACLRXYMSLUTYDJ-JJOAEQKRSA-N 0 0 512.475 5.198 1 30 KKEFRN C=C(C)[C@H]1C(=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 562011929 /nfs/dbraw/zinc/01/19/29/562011929.db2.gz KYGLFSZBONATOO-AIQLBCDJSA-N 0 0 692.941 7.821 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029315483 562012345 /nfs/dbraw/zinc/01/23/45/562012345.db2.gz AGUNBRWLTGHKPD-VXZLFNKPSA-N 0 0 666.903 7.241 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029317929 562012606 /nfs/dbraw/zinc/01/26/06/562012606.db2.gz SRQTUWSYXAKXRY-ARCYEDJKSA-N 0 0 722.967 7.401 1 30 KKEFRN C=C(C)[C@H]1C(=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 ZINC000029319378 562012878 /nfs/dbraw/zinc/01/28/78/562012878.db2.gz CCKVLAJDRSTYTD-RZHXDLKMSA-N 0 0 680.930 7.631 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2ccccc2OCc2ccccc2)cc1OC1CCCC1 ZINC000029397344 562018987 /nfs/dbraw/zinc/01/89/87/562018987.db2.gz PSHCHUIVTMBGMR-HHHXNRCGSA-N 0 0 525.623 5.006 1 30 KKEFRN [O-][n+]1ccc(C[C@H](c2ccc([C@](O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000029561173 562033249 /nfs/dbraw/zinc/03/32/49/562033249.db2.gz XCEGRAOKZQCNEX-KDYSTLNUSA-N 0 0 582.472 6.091 1 30 KKEFRN NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1 ZINC000034718097 562040275 /nfs/dbraw/zinc/04/02/75/562040275.db2.gz AWLJGKUUZKYZIQ-UHFFFAOYSA-N 0 0 652.710 6.585 1 30 KKEFRN NS(=O)(=O)c1nc2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1 ZINC000034718112 562040439 /nfs/dbraw/zinc/04/04/39/562040439.db2.gz IHRUNMOVLQBVOV-UHFFFAOYSA-N 0 0 676.326 5.859 1 30 KKEFRN CCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799687 562040603 /nfs/dbraw/zinc/04/06/03/562040603.db2.gz PPHZFLKGDQKJKH-UHFFFAOYSA-N 0 0 553.748 6.093 1 30 KKEFRN COC(=O)CCCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1 ZINC000034800049 562040792 /nfs/dbraw/zinc/04/07/92/562040792.db2.gz SMSOSQRBSNFBDH-UHFFFAOYSA-N 0 0 573.024 6.273 1 30 KKEFRN CCCCCCCCNC(=O)COc1ccc2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000034802595 562042108 /nfs/dbraw/zinc/04/21/08/562042108.db2.gz IDOVAMOXTVJEAV-UHFFFAOYSA-N 0 0 507.627 5.952 1 30 KKEFRN CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1c[nH]c2ccccc12 ZINC000036176401 562049179 /nfs/dbraw/zinc/04/91/79/562049179.db2.gz AUMYBBQQNISSFF-TWKZVLNDSA-N 0 0 572.790 7.681 1 30 KKEFRN CCCCCCCCCCCCCCCCCC[NH+]1CCN(Cc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176039 562049198 /nfs/dbraw/zinc/04/91/98/562049198.db2.gz USIIIERPAJGWCS-UHFFFAOYSA-N 0 0 526.810 7.745 1 30 KKEFRN CCCCCCCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc21 ZINC000036177745 562049440 /nfs/dbraw/zinc/04/94/40/562049440.db2.gz VSDCLJARVCUIOK-AREMUKBSSA-N 0 0 512.669 8.231 1 30 KKEFRN CCCCCCCCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000036179223 562049901 /nfs/dbraw/zinc/04/99/01/562049901.db2.gz NVAWZZQDFKVKHY-ACHIHNKUSA-N 0 0 589.821 7.284 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1 ZINC000036179094 562049981 /nfs/dbraw/zinc/04/99/81/562049981.db2.gz QXEZDDGFPNELCL-OFSOJUDTSA-N 0 0 528.686 7.578 1 30 KKEFRN CC(=O)N1C[C@@H]2[C@@H](C1)CC[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1 ZINC000035881493 562045680 /nfs/dbraw/zinc/04/56/80/562045680.db2.gz QOJWQWHTTQNBIU-JONXPCGESA-N 0 0 517.485 6.982 1 30 KKEFRN CCCCCCCCCCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222852 562051848 /nfs/dbraw/zinc/05/18/48/562051848.db2.gz STNYOTYITNKERH-UHFFFAOYSA-N 0 0 540.697 8.141 1 30 KKEFRN C[C@H](O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268735 562052778 /nfs/dbraw/zinc/05/27/78/562052778.db2.gz YYRKCTWXRHKWET-SCLBCKFNSA-N 0 0 617.436 6.263 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331297 562056478 /nfs/dbraw/zinc/05/64/78/562056478.db2.gz XHCRIGPEHHWEQL-MUUNZHRXSA-N 0 0 537.705 6.139 1 30 KKEFRN CCCCCCCCCCCCc1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)o1 ZINC000036331484 562056520 /nfs/dbraw/zinc/05/65/20/562056520.db2.gz UCQQLMCMDBWDNK-NDEPHWFRSA-N 0 0 537.701 7.329 1 30 KKEFRN Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCC(F)(F)F)CC(F)(F)F)c(C(F)(F)F)nc32)c(C)c1 ZINC000036322226 562055260 /nfs/dbraw/zinc/05/52/60/562055260.db2.gz QHFBHSORRLOUHP-UHFFFAOYSA-N 0 0 550.469 7.539 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000036331461 562056531 /nfs/dbraw/zinc/05/65/31/562056531.db2.gz RCWIZDZVTGFFPA-UHFFFAOYSA-N 0 0 629.914 10.715 1 30 KKEFRN C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2nc[nH]n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330256 562055480 /nfs/dbraw/zinc/05/54/80/562055480.db2.gz DWOYLZPGCVPOFQ-XGXIMLBESA-N 0 0 530.488 6.506 1 30 KKEFRN CCCCCCCCCCCCc1nnc([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)o1 ZINC000036331481 562056557 /nfs/dbraw/zinc/05/65/57/562056557.db2.gz NJRUBTKSRGNMQD-WJOKGBTCSA-N 0 0 531.785 9.550 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)CC1CCCCC1 ZINC000036330836 562056026 /nfs/dbraw/zinc/05/60/26/562056026.db2.gz MKPRLCRSDHUWNW-UHFFFAOYSA-N 0 0 646.002 9.908 1 30 KKEFRN CCCCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000036332085 562056930 /nfs/dbraw/zinc/05/69/30/562056930.db2.gz PKBXRCQQXNGCNQ-WUFINQPMSA-N 0 0 533.713 5.724 1 30 KKEFRN CCCCCCCCCCOc1ccc2c(c1NC(=O)C(C)(C)CCCCCCOc1ccc(Cl)cc1)OCCC2=O ZINC000036349895 562057946 /nfs/dbraw/zinc/05/79/46/562057946.db2.gz QEDGZWHZRKCUFC-UHFFFAOYSA-N 0 0 600.240 9.819 1 30 KKEFRN O=C1c2ccccc2C(=O)N1CCCC[C@]12Cc3c4ccccc4ccc3[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O ZINC000038139895 562062724 /nfs/dbraw/zinc/06/27/24/562062724.db2.gz IIGCRQVHELUIRG-ZJJOJAIXSA-N 0 0 555.586 5.980 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000038140359 562062828 /nfs/dbraw/zinc/06/28/28/562062828.db2.gz GGTFUKLZQDKNJE-HHHXNRCGSA-N 0 0 556.122 6.300 3 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1 ZINC000038140367 562062929 /nfs/dbraw/zinc/06/29/29/562062929.db2.gz QOUMRYOASUGAFA-AREMUKBSSA-N 0 0 568.556 6.341 3 30 KKEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000038147316 562065594 /nfs/dbraw/zinc/06/55/94/562065594.db2.gz PHEDXBVPIONUQT-VUCZEEENSA-N 0 0 616.836 5.753 1 30 KKEFRN Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149638 562065983 /nfs/dbraw/zinc/06/59/83/562065983.db2.gz XETFRQSXUSJFTQ-UHFFFAOYSA-N 0 0 546.817 7.185 1 30 KKEFRN CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC(c3ccccc3)=NO2)CC1 ZINC000038151104 562066669 /nfs/dbraw/zinc/06/66/69/562066669.db2.gz QCRSFEFCPGFPNK-UHFFFAOYSA-N 0 0 518.702 6.289 3 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(OC)c(OC)c2)N1 ZINC000038153080 562067529 /nfs/dbraw/zinc/06/75/29/562067529.db2.gz CUKBELAHMLXBPS-VIZCGCQYSA-N 0 0 520.824 7.785 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[NH2+]C(C)C)OCC ZINC000038155781 562067949 /nfs/dbraw/zinc/06/79/49/562067949.db2.gz QYZIFENMIRZXEQ-SANMLTNESA-N 0 0 509.709 7.021 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COC(=O)N=c2ccn(CC)cc2)C1 ZINC000038157349 562068817 /nfs/dbraw/zinc/06/88/17/562068817.db2.gz HJGMLIHBBWUCJL-VEEOACQBSA-N 0 0 532.810 8.229 1 30 KKEFRN Fc1cc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc32)cc(F)c1F ZINC000038157646 562069431 /nfs/dbraw/zinc/06/94/31/562069431.db2.gz TVGAJVWISKWMLL-UHFFFAOYSA-N 0 0 545.409 6.406 1 30 KKEFRN CN(C)C(=O)N1CCC(=C(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157841 562069593 /nfs/dbraw/zinc/06/95/93/562069593.db2.gz VNXCIXBMWXYBGT-UHFFFAOYSA-N 0 0 547.556 6.839 1 30 KKEFRN CCN(CC)S(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157884 562069729 /nfs/dbraw/zinc/06/97/29/562069729.db2.gz ANFVQBDHMFHTNG-UHFFFAOYSA-N 0 0 580.701 5.843 1 30 KKEFRN N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 ZINC000038157893 562069750 /nfs/dbraw/zinc/06/97/50/562069750.db2.gz XWOZVUBFZUQYOA-UHFFFAOYSA-N 0 0 579.647 7.593 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F ZINC000038158002 562070002 /nfs/dbraw/zinc/07/00/02/562070002.db2.gz GNHKFRFIDRMVMU-JOCHJYFZSA-N 0 0 585.438 7.451 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F ZINC000038158001 562070007 /nfs/dbraw/zinc/07/00/07/562070007.db2.gz GNHKFRFIDRMVMU-QFIPXVFZSA-N 0 0 585.438 7.451 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F ZINC000038158003 562070035 /nfs/dbraw/zinc/07/00/35/562070035.db2.gz JDRGNQNBSJTBJC-NRFANRHFSA-N 0 0 571.411 7.664 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2ccccc2C[n+]2csc(C)c2)c1OC ZINC000038361382 562071048 /nfs/dbraw/zinc/07/10/48/562071048.db2.gz JAQNIKDPCFQKSA-UHFFFAOYSA-O 0 0 604.770 9.039 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[n+]2ccsc2CC(C)C)c1)OC ZINC000038361366 562071052 /nfs/dbraw/zinc/07/10/52/562071052.db2.gz DUACSIGPCWQIDZ-XIFFEERXSA-O 0 0 640.888 9.291 1 30 KKEFRN CCCCCCCCCCCCOc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1C ZINC000038361406 562071170 /nfs/dbraw/zinc/07/11/70/562071170.db2.gz WRGJPZZCMUBQOF-YTTGMZPUSA-O 0 0 648.823 8.590 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](CO[P@@](=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC ZINC000038361423 562071263 /nfs/dbraw/zinc/07/12/63/562071263.db2.gz NSORBJAASIBHCL-HKBQPEDESA-O 0 0 655.859 8.582 1 30 KKEFRN N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000040709478 562079131 /nfs/dbraw/zinc/07/91/31/562079131.db2.gz IZVROLMEXNRNHZ-WJOKGBTCSA-N 0 0 503.650 5.039 1 30 KKEFRN CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 ZINC000040865357 562081327 /nfs/dbraw/zinc/08/13/27/562081327.db2.gz BIBYSKLIEXCINZ-UHFFFAOYSA-N 0 0 515.510 6.888 1 30 KKEFRN C=C(C)COc1cc2oc3cc(OCC(=C)C)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000040872704 562081668 /nfs/dbraw/zinc/08/16/68/562081668.db2.gz QPUAIXLSMPFNKZ-UHFFFAOYSA-N 0 0 518.650 7.588 1 30 KKEFRN Cc1cc(OCc2ccccc2)ccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(O)cccc2N1C(=O)C(C)C ZINC000040891506 562082612 /nfs/dbraw/zinc/08/26/12/562082612.db2.gz FORLUKULGRWJEG-WJOKGBTCSA-N 0 0 524.661 7.079 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3cccnc3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000040914222 562083750 /nfs/dbraw/zinc/08/37/50/562083750.db2.gz MKGWPAABDULLPM-IRLDBZIGSA-N 0 0 514.441 6.402 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cccc(F)n1)[C@@H]2c1ccc(OCc2ccccc2)cc1F ZINC000042806320 562089535 /nfs/dbraw/zinc/08/95/35/562089535.db2.gz YGWUKDVAGFGHCB-JGCGQSQUSA-N 0 0 581.619 7.101 1 30 KKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c32 ZINC000042803594 562088364 /nfs/dbraw/zinc/08/83/64/562088364.db2.gz VIBRCGDWEDQVOU-ITVRJGFNSA-N 0 0 637.865 9.394 1 30 in-vitro KKEFRN CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000042807337 562090187 /nfs/dbraw/zinc/09/01/87/562090187.db2.gz RPCRXZBJVNWULI-ZPCAIUDYSA-N 0 0 640.855 5.208 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCCCCC4)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000042806575 562089712 /nfs/dbraw/zinc/08/97/12/562089712.db2.gz CNAJABJZFFSPGI-MVBWQRSGSA-N 0 0 567.972 9.961 1 30 KKEFRN CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@H](C)O5 ZINC000095915111 560055244 /nfs/dbraw/zinc/05/52/44/560055244.db2.gz JXVGZQWFGMBBFV-XJOXUACHSA-N 0 0 562.703 6.091 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(CC[C@@H]2C(C)(C)C1=O)[C@H]1O[C@]14C ZINC000095911345 560058149 /nfs/dbraw/zinc/05/81/49/560058149.db2.gz NLEUGYLVAUVHNB-IFOFVCEPSA-N 0 0 556.872 9.369 1 30 biogenic,in-vitro KKEFRN CC(C)=C/C=C/[C@]12C(=O)c3c(O)ccc(O)c3C(=O)[C@H]1C1=C(C[C@@H]2C=C(C)C)C(=O)c2c(O)ccc(O)c2C1=O ZINC000085860711 560066550 /nfs/dbraw/zinc/06/65/50/560066550.db2.gz RBQZVSOGBPKDOW-BSNXLENBSA-N 0 0 540.568 5.375 1 30 biogenic,in-vitro KKEFRN CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(Cc2ccc3ccccc3c2)c(O)c(OC)c1 ZINC000085630735 560068086 /nfs/dbraw/zinc/06/80/86/560068086.db2.gz QKNPFASDPGYCAN-BRGVFWSASA-N 0 0 516.678 7.045 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@H](O)[C@H]([C@@]34CCCC[C@@H]3C=Cc3cc(O)c(O)cc34)CC#C[C@@H]2Cc2ccccc2)ccc1O ZINC000085626085 560069238 /nfs/dbraw/zinc/06/92/38/560069238.db2.gz WAOCCXLGOJLNLA-ZDZSDUISSA-N 0 0 592.732 6.643 1 30 biogenic,in-vitro KKEFRN COc1cc([C@@H]2CC(=O)C[C@@]3(O)CC[C@H]4CCC[C@@]4(c4ccc(O)c(O)c4)[C@@H]3CC#C[C@H]2Cc2ccccc2)ccc1O ZINC000085626132 560069251 /nfs/dbraw/zinc/06/92/51/560069251.db2.gz JNLXJCUDLSTCEB-ZHORQSCPSA-N 0 0 580.721 6.390 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H](CCCO)C1 ZINC000085547094 560072353 /nfs/dbraw/zinc/07/23/53/560072353.db2.gz XOYBODRLBYWDCK-XVWVOLRRSA-N 0 0 528.818 6.948 1 30 biogenic,in-vitro KKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C4CCCCC4)C[C@H]1[C@@H]23 ZINC000085547155 560072374 /nfs/dbraw/zinc/07/23/74/560072374.db2.gz KXPOKAQVAXWFFP-XBAQEDCXSA-N 0 0 510.803 7.730 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\C[C@H](CCCCC)C[C@H]1CC[C@@H](Cc2ccccc2)[C@H]([C@H](C(=O)[O-])[C@H](C)O)[C@H]1CC[NH3+] ZINC000085505783 560074697 /nfs/dbraw/zinc/07/46/97/560074697.db2.gz MJSAJBDLSQEFTC-RPPUSTIYSA-N 0 0 541.861 8.421 1 30 biogenic,in-vitro KKEFRN CCOC(C)(C)CCc1cc(/C=C/C(=O)c2ccc3c(c2O)CCC(C)(C)O3)cc2c1OC(C)(C)CC2 ZINC000059587281 560082813 /nfs/dbraw/zinc/08/28/13/560082813.db2.gz PMAOQTKMMBMWDG-PKNBQFBNSA-N 0 0 506.683 7.243 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978335 560192508 /nfs/dbraw/zinc/19/25/08/560192508.db2.gz LCTHKUJMKQOYDY-ZXROCVTOSA-N 0 0 528.642 5.147 3 30 in-vitro KKEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978336 560192521 /nfs/dbraw/zinc/19/25/21/560192521.db2.gz LCTHKUJMKQOYDY-QHGDUBAWSA-N 0 0 528.642 5.147 3 30 in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O ZINC000014514081 571711898 /nfs/dbraw/zinc/71/18/98/571711898.db2.gz KGSZHKRKHXOAMG-YNFGEEFKSA-N 0 0 536.797 8.990 1 30 endogenous,in-man KKEFRN CC(C)CCn1c(CN2c3ccccc3/C(=N\OCc3ccc(C(=O)N(C)C)cc3)C2=O)nc2ccccc21 ZINC000043062052 562645223 /nfs/dbraw/zinc/64/52/23/562645223.db2.gz MURVNWOWQHYFOJ-XPXRSFDGSA-N 0 0 523.637 5.252 1 30 KKEFRN Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000043196044 562646759 /nfs/dbraw/zinc/64/67/59/562646759.db2.gz ABGHEVXZRVAYSV-UHFFFAOYSA-N 0 0 541.837 5.045 1 30 KKEFRN Cc1cncc(C)c1C[C@H](c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC(F)F)c1 ZINC000043242242 562647171 /nfs/dbraw/zinc/64/71/71/562647171.db2.gz IMHVRRDEBBVGII-HXUWFJFHSA-N 0 0 567.448 7.292 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC ZINC000043260961 562647268 /nfs/dbraw/zinc/64/72/68/562647268.db2.gz MOFMVLAIGSCMNL-RRPNLBNLSA-N 0 0 542.802 5.326 1 30 KKEFRN CCCCCCCCCCCCOC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CCCCCCCCCCC ZINC000043260952 562647270 /nfs/dbraw/zinc/64/72/70/562647270.db2.gz MOFMVLAIGSCMNL-KAYWLYCHSA-N 0 0 542.802 5.326 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043300468 562647475 /nfs/dbraw/zinc/64/74/75/562647475.db2.gz KXNVHAWTIHPXHW-MUUNZHRXSA-O 0 0 565.797 6.999 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043307612 562647557 /nfs/dbraw/zinc/64/75/57/562647557.db2.gz VOQLMLYESBTNRB-SANMLTNESA-O 0 0 537.743 6.219 1 30 KKEFRN CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000043335074 562647891 /nfs/dbraw/zinc/64/78/91/562647891.db2.gz KLDSXPHZRNOLBS-UHFFFAOYSA-N 0 0 522.627 6.761 1 30 KKEFRN CCCCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 ZINC000043335427 562647914 /nfs/dbraw/zinc/64/79/14/562647914.db2.gz KJDKUTCVQINKCL-UHFFFAOYSA-N 0 0 598.328 7.204 1 30 KKEFRN CCCCCCCCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000043379911 562648147 /nfs/dbraw/zinc/64/81/47/562648147.db2.gz VMSGHMIYTBJAIY-PMERELPUSA-N 0 0 518.610 5.126 1 30 KKEFRN CCCCCCCCOc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OCCCCCCCC)cc2)cc1 ZINC000043411879 562648359 /nfs/dbraw/zinc/64/83/59/562648359.db2.gz CVSZMQQIROJWRJ-FQHZWJPGSA-N 0 0 578.790 8.978 1 30 KKEFRN C=C(C)C(=O)OCCOC(=O)/C=C(\C)c1ccc(OCCCCCCCCCCCCCCCC)cc1 ZINC000043411902 562648397 /nfs/dbraw/zinc/64/83/97/562648397.db2.gz VZECTMLXLRSFMY-BYCLXTJYSA-N 0 0 514.747 8.613 1 30 KKEFRN CCCCCCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)([O-])OCC[N+](C)(C)C)CC1 ZINC000043439553 562648516 /nfs/dbraw/zinc/64/85/16/562648516.db2.gz LROVRUSSVDLTFH-UHFFFAOYSA-O 0 0 532.767 8.193 1 30 KKEFRN CCCCCC/C=C\CCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043427304 562648486 /nfs/dbraw/zinc/64/84/86/562648486.db2.gz UURHYSSHOYMCKH-XCMWCYMESA-O 0 0 522.684 6.032 1 30 in-vitro KKEFRN O=C(N1CCN(c2ccccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450437 562648540 /nfs/dbraw/zinc/64/85/40/562648540.db2.gz OGISBQIGSKBRDV-UHFFFAOYSA-N 0 0 559.273 5.104 1 30 KKEFRN O=C(Nc1cccc(Cc2nn[nH]n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450460 562648550 /nfs/dbraw/zinc/64/85/50/562648550.db2.gz QHEKADKXLZBVIH-UHFFFAOYSA-N 0 0 571.244 5.103 1 30 KKEFRN COc1ccc2c(c1)CCCN2C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443260 562648554 /nfs/dbraw/zinc/64/85/54/562648554.db2.gz FUXJJRBGFHYIMG-UHFFFAOYSA-N 0 0 559.269 6.349 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1N[C@H](c2cc(OC)c(OC)c(OC)c2)SC1(C)C ZINC000043470178 562648654 /nfs/dbraw/zinc/64/86/54/562648654.db2.gz BBKZYZQVZPXZIQ-BHYZAODMSA-N 0 0 578.904 8.572 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2c(OC)cc(OC)cc2OC)N1 ZINC000043470112 562648663 /nfs/dbraw/zinc/64/86/63/562648663.db2.gz QKFSDMSYCBUFKB-SUYBVONHSA-N 0 0 550.850 7.794 1 30 KKEFRN CCCCCCCN(CCCCC[S@@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000043491270 562648715 /nfs/dbraw/zinc/64/87/15/562648715.db2.gz IKGWIHDMNBZWCQ-SJARJILFSA-N 0 0 618.794 8.871 1 30 KKEFRN CCCCCCCCNC(=O)/C=C/COc1ccc2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043531898 562649225 /nfs/dbraw/zinc/64/92/25/562649225.db2.gz RBYMRSXKLQPCPK-DTQAZKPQSA-N 0 0 533.665 6.508 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043552637 562649650 /nfs/dbraw/zinc/64/96/50/562649650.db2.gz JYOMNIOAWOMNMO-BPGJBTRTSA-N 0 0 527.753 7.420 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCCCCCC(=O)Nc2ccc(O)cc2)c1 ZINC000043562022 562649706 /nfs/dbraw/zinc/64/97/06/562649706.db2.gz CBPGEQKPNAJHQS-UHFFFAOYSA-N 0 0 509.775 9.604 1 30 KKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000043569846 562649894 /nfs/dbraw/zinc/64/98/94/562649894.db2.gz RPCRXZBJVNWULI-XHTOACBLSA-N 0 0 640.855 5.208 1 30 KKEFRN CCCCCCCCCCCC(=O)[C@]1(O)C[C@H](C(=O)OCC)C(C(=O)OCC)=C2N(Cc3ccccc3)CCN21 ZINC000043617393 562650216 /nfs/dbraw/zinc/65/02/16/562650216.db2.gz UXXFYZGPSWPTBS-XYFQYJLHSA-N 0 0 556.744 5.341 1 30 KKEFRN CC(C)C1=N[C@@H](NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21 ZINC000043649913 562650640 /nfs/dbraw/zinc/65/06/40/562650640.db2.gz IDOIWTMPMNKHOW-HXUWFJFHSA-N 0 0 553.425 5.763 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CCSc1ccc(C)cc1)NC(C)=O ZINC000043706515 562650831 /nfs/dbraw/zinc/65/08/31/562650831.db2.gz DDMZURPZLKZCCW-SSEXGKCCSA-N 0 0 505.853 9.260 1 30 KKEFRN CCCCCCCCc1ccc(CC[C@H](C[C@H](O)P(=O)(OCC)OCC)NC(=O)OC(C)(C)C)cc1 ZINC000043845640 562650971 /nfs/dbraw/zinc/65/09/71/562650971.db2.gz ULTLBZMFMUNJHQ-CLJLJLNGSA-N 0 0 527.683 7.390 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc3ccccc32)c1 ZINC000043888106 562651095 /nfs/dbraw/zinc/65/10/95/562651095.db2.gz APGHOEFPPLDZGQ-UHFFFAOYSA-N 0 0 607.861 8.567 1 30 KKEFRN CCCCCCCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 ZINC000043939031 562651303 /nfs/dbraw/zinc/65/13/03/562651303.db2.gz POACZKAOFZANQC-LJAQVGFWSA-N 0 0 508.659 6.211 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2c(Cl)cccc2Cl)N1 ZINC000043990157 562651358 /nfs/dbraw/zinc/65/13/58/562651358.db2.gz SYHILKKCKKUPSA-NAKRPHOHSA-N 0 0 529.662 9.075 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1c(Cl)cccc1Cl ZINC000043989683 562651359 /nfs/dbraw/zinc/65/13/59/562651359.db2.gz UEMAPYYFLKPNQB-LJAQVGFWSA-N 0 0 557.672 8.945 1 30 KKEFRN O=C(Nc1ccccc1Cc1nn[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044005092 562651407 /nfs/dbraw/zinc/65/14/07/562651407.db2.gz RHTVSMUXAHLUTQ-UHFFFAOYSA-N 0 0 571.244 5.103 1 30 KKEFRN CCCCCCCCCCCCCCCCCCO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000044018132 562651419 /nfs/dbraw/zinc/65/14/19/562651419.db2.gz BLIQVDXZORCDFP-PMERELPUSA-N 0 0 549.221 9.534 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3cccc(C)c3)c2)C1=O ZINC000044031966 562651733 /nfs/dbraw/zinc/65/17/33/562651733.db2.gz PUMJTKBYFYCDHJ-IARZGTGTSA-N 0 0 521.702 5.243 1 30 KKEFRN N#CC(CCSC(=S)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000044031974 562651736 /nfs/dbraw/zinc/65/17/36/562651736.db2.gz KCCAXTNRANZZLV-JGCGQSQUSA-N 0 0 582.238 7.965 1 30 KKEFRN CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(C)cc3)c2)C1=O ZINC000044053455 562652038 /nfs/dbraw/zinc/65/20/38/562652038.db2.gz AUFVSWSDCLCHTF-IARZGTGTSA-N 0 0 521.702 5.243 1 30 KKEFRN COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@H]21 ZINC000044086723 562652243 /nfs/dbraw/zinc/65/22/43/562652243.db2.gz RPQIPTLEYKHMBM-KXYFKWGVSA-N 0 0 556.740 5.410 1 30 KKEFRN CCCCCCCCCCCCOc1cc(O[P@@](=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c(C(C)(C)C)cc1C(C)(C)C ZINC000044118683 562652432 /nfs/dbraw/zinc/65/24/32/562652432.db2.gz NIIGCMOLYYKBNC-UHFFFAOYSA-O 0 0 644.879 10.537 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[N+](C)(C)C)c1)OC(C)=O ZINC000044201926 562652575 /nfs/dbraw/zinc/65/25/75/562652575.db2.gz WCRZELFCIPFLJL-HKBQPEDESA-O 0 0 586.771 7.818 1 30 KKEFRN CCCCCCCc1ccc(NC(=O)c2cc(I)cc(I)c2OC(C)=O)cc1 ZINC000044221576 562652628 /nfs/dbraw/zinc/65/26/28/562652628.db2.gz APSWYTJUGYBBER-UHFFFAOYSA-N 0 0 605.254 6.586 1 30 KKEFRN CC[C@@H](C)[C@@H]1[C@@](C)(C(=O)/C=C/N(c2ccccc2)c2ccc3ccccc3c2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O ZINC000044280791 562652962 /nfs/dbraw/zinc/65/29/62/562652962.db2.gz PBODNUVAXAPXJH-IWBSLTSNSA-N 0 0 583.769 6.591 1 30 KKEFRN 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)C[C@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044280949 562652992 /nfs/dbraw/zinc/65/29/92/562652992.db2.gz OSMQQGQBUWHWBS-UVCSOPNVSA-N 0 0 549.840 8.506 1 30 KKEFRN C=CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC=C)cc3)c(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@@H]34)c2)cc1 ZINC000044281541 562653130 /nfs/dbraw/zinc/65/31/30/562653130.db2.gz TUENVIKWVLQIMY-YGTKTBFYSA-N 0 0 634.813 9.596 1 30 KKEFRN CCCCCCCC[C@@H]1OC(=O)[C@@]2(C[C@H]3O[C@H](CCCCCCCC)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000044281762 562653240 /nfs/dbraw/zinc/65/32/40/562653240.db2.gz OMKHWFMCUXHSFW-UDXAMPTHSA-N 0 0 602.765 7.066 1 30 KKEFRN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(C)c(=O)nc-6n5-c5ccc(OC)cc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044305864 562653577 /nfs/dbraw/zinc/65/35/77/562653577.db2.gz QIIJWJMWQAJYOO-UWQKPABPSA-N 0 0 623.882 8.594 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(C[S+](C)C)c1)OC ZINC000044323421 562654269 /nfs/dbraw/zinc/65/42/69/562654269.db2.gz HRMNYTZHPIEAJH-LJAQVGFWSA-O 0 0 561.786 8.073 1 30 KKEFRN C=C(C)[C@H](OC(C)=O)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(C)=O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(C)=O ZINC000044350676 562654342 /nfs/dbraw/zinc/65/43/42/562654342.db2.gz AOYNUSCFHJARIM-JOWWVVFESA-N 0 0 614.820 6.523 1 30 KKEFRN CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCCCC)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000044352111 562655001 /nfs/dbraw/zinc/65/50/01/562655001.db2.gz RCBCHVUEAABFOB-MWGWEWCESA-N 0 0 600.837 6.782 1 30 KKEFRN CCOP(=O)(C=Cc1cc(OC)c(O)c(-c2cc(CN=Nc3nncc4ccccc43)cc(OC)c2O)c1)OCC ZINC000044358349 562655334 /nfs/dbraw/zinc/65/53/34/562655334.db2.gz LCBPKCRASMWMMS-JCZFOHFMSA-N 0 0 578.562 6.408 1 30 KKEFRN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(=O)OCc1ccccc1 ZINC000044361473 562655725 /nfs/dbraw/zinc/65/57/25/562655725.db2.gz YCZKAWAKROIWGC-AWCRTANDSA-N 0 0 545.761 7.648 1 30 KKEFRN CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000044387875 562656183 /nfs/dbraw/zinc/65/61/83/562656183.db2.gz SAZPOOODIYCHTC-JPAHBIMWSA-N 0 0 561.632 5.825 1 30 KKEFRN Cc1cccc(C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C#N)COCc2ccccc2)c1 ZINC000044406015 562656787 /nfs/dbraw/zinc/65/67/87/562656787.db2.gz GVOXTEGFAGAVLN-IOWSJCHKSA-N 0 0 531.656 5.080 1 30 KKEFRN O[C@@H](CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000044417507 562657148 /nfs/dbraw/zinc/65/71/48/562657148.db2.gz CJGFLSMKDCVJOR-GMAHTHKFSA-N 0 0 597.449 7.906 1 30 KKEFRN CCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O ZINC000044418839 562657383 /nfs/dbraw/zinc/65/73/83/562657383.db2.gz XXXXFVKZTAECCQ-IYLRZWMTSA-N 0 0 530.746 6.329 1 30 KKEFRN CC(C)=CC[C@H](O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@]1(C)CO ZINC000044418835 562657390 /nfs/dbraw/zinc/65/73/90/562657390.db2.gz QDIPGNADJXRSEJ-BLOHMGETSA-N 0 0 512.731 6.258 1 30 KKEFRN N#Cc1cccc(-c2cccc3c2CC[C@@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@H](O)C(F)(F)F)c1 ZINC000044430707 562657661 /nfs/dbraw/zinc/65/76/61/562657661.db2.gz ZHCGXQXIFZHXAG-UPVQGACJSA-N 0 0 538.463 6.879 1 30 KKEFRN CCCCCCCCCCC/C=C\C[C@H](COC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000044431291 562657787 /nfs/dbraw/zinc/65/77/87/562657787.db2.gz NYFGVUCTLCDUFF-KIVXSQAPSA-O 0 0 510.673 5.086 1 30 KKEFRN C#C[C@@](C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc21 ZINC000045352759 562661759 /nfs/dbraw/zinc/66/17/59/562661759.db2.gz ILTUPZSDPPNFHQ-AREMUKBSSA-N 0 0 505.368 5.424 1 30 KKEFRN N#CCc1c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045352670 562661765 /nfs/dbraw/zinc/66/17/65/562661765.db2.gz DJNKCVXTFMFDJK-RPWUZVMVSA-N 0 0 503.389 5.300 1 30 KKEFRN COc1cc(/C=C2\CC/C(=C\c3ccc(O[C@H]4CCCOC4)c(OC)c3)C2=O)ccc1O[C@@H]1CCCOC1 ZINC000049066876 562663935 /nfs/dbraw/zinc/66/39/35/562663935.db2.gz OZBZOZIPHASEQY-GBDGJGBDSA-N 0 0 520.622 5.649 1 30 KKEFRN 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COc1nc(-c2ccc(F)cc2)cc(-c2ccccc2OCCOc2ccccc2-c2cc(-c3ccc(F)cc3)nc(OC)c2C#N)c1C#N ZINC000072137997 562728541 /nfs/dbraw/zinc/72/85/41/562728541.db2.gz HVBLJJBRDUNMPM-UHFFFAOYSA-N 0 0 666.684 8.641 1 30 KKEFRN O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1 ZINC000072173031 562730715 /nfs/dbraw/zinc/73/07/15/562730715.db2.gz OQCAVMXSSFFHGS-NDEPHWFRSA-N 0 0 670.561 5.436 1 30 KKEFRN O=C1/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)CNC/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000072176327 562731593 /nfs/dbraw/zinc/73/15/93/562731593.db2.gz LSOYBRPNNWWWGB-XUIWWLCJSA-N 0 0 645.391 8.009 1 30 KKEFRN Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(F)cc1Oc1ccc2cc(C#N)ccc2c1Br ZINC000072176796 562731678 /nfs/dbraw/zinc/73/16/78/562731678.db2.gz CRLSOJAUOWZVQR-UHFFFAOYSA-N 0 0 584.423 5.379 1 30 KKEFRN CCCCCCCCCCn1cc(Cn2cnc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2=O)nn1 ZINC000072177986 562731939 /nfs/dbraw/zinc/73/19/39/562731939.db2.gz IECNKERYHYZWSP-UHFFFAOYSA-N 0 0 512.580 6.258 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OCC ZINC000072178090 562731955 /nfs/dbraw/zinc/73/19/55/562731955.db2.gz XDIQPJBTIITYKJ-HQHMBNIBSA-N 0 0 602.856 8.810 1 30 KKEFRN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000072178808 562732165 /nfs/dbraw/zinc/73/21/65/562732165.db2.gz YUNCRLLBDBYHPC-LZWSPWQCSA-N 0 0 558.288 9.354 1 30 KKEFRN O=c1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1 ZINC000073140129 562733552 /nfs/dbraw/zinc/73/35/52/562733552.db2.gz DDMFCPMSXYIXFF-LJUMEUDFSA-N 0 0 566.526 6.213 1 30 KKEFRN Cc1cc(F)ccc1-c1cc([C@H]2CN(C)C(=O)[C@@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073141575 562733709 /nfs/dbraw/zinc/73/37/09/562733709.db2.gz DHNLMUQAIWWIEX-BJKOFHAPSA-N 0 0 625.585 6.338 1 30 KKEFRN CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000073142214 562733781 /nfs/dbraw/zinc/73/37/81/562733781.db2.gz BCSSHLCUQGLCHZ-DEOSSOPVSA-N 0 0 512.584 5.479 1 30 KKEFRN CCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCC)c(OC)c3)on2)cc1OC ZINC000073161069 562734117 /nfs/dbraw/zinc/73/41/17/562734117.db2.gz BGFKCMAZSSZFIP-KSTNYAOJSA-N 0 0 589.817 10.511 1 30 KKEFRN C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(C)=O ZINC000073165192 562734414 /nfs/dbraw/zinc/73/44/14/562734414.db2.gz VHYHUEBDTMJNJC-QDNFKKIJSA-N 0 0 568.751 5.244 1 30 KKEFRN COc1ccc([C@@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000073168770 562734761 /nfs/dbraw/zinc/73/47/61/562734761.db2.gz HYDXHLIKNNSZTJ-RUZDIDTESA-N 0 0 515.603 5.718 1 30 KKEFRN Cc1nc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C ZINC000073196931 562735203 /nfs/dbraw/zinc/73/52/03/562735203.db2.gz MRXLXWSIZBVXHV-GXZDQMACSA-N 0 0 583.772 6.113 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000073220055 562736228 /nfs/dbraw/zinc/73/62/28/562736228.db2.gz KFUBEPIOBAFIHM-OQRWROFFSA-N 0 0 615.611 9.466 1 30 KKEFRN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1 ZINC000073221669 562736350 /nfs/dbraw/zinc/73/63/50/562736350.db2.gz IDWBZRLHHNMOQH-MHZLTWQESA-N 0 0 542.632 6.065 1 30 KKEFRN COc1cc(F)c(C(C)C)cc1-c1ccccc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C ZINC000073223373 562736481 /nfs/dbraw/zinc/73/64/81/562736481.db2.gz UOHORWWEKWZQRW-QMTYFTJSSA-N 0 0 569.517 8.744 1 30 KKEFRN C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N/O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO ZINC000073224401 562736655 /nfs/dbraw/zinc/73/66/55/562736655.db2.gz FZYWAYGWHYVVDK-CVVXRTSGSA-N 0 0 583.766 5.505 1 30 KKEFRN O[C@@]1(C(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CCCC1 ZINC000073241343 562736919 /nfs/dbraw/zinc/73/69/19/562736919.db2.gz CNQMXLSBZNQREH-IBGZPJMESA-N 0 0 600.490 9.444 1 30 KKEFRN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](OC(=O)Nc5ccccc5)CC[C@@]43C)[C@@H]1CCC2=NOC(=O)Nc1ccccc1 ZINC000073257565 562737029 /nfs/dbraw/zinc/73/70/29/562737029.db2.gz VSUCFBFLXLOUDT-VBYPOMMTSA-N 0 0 541.692 8.171 1 30 KKEFRN CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]2(C)[C@H]1[C@H](C)C(=O)C1=C(C)OC[C@H](C)C1 ZINC000073280439 562737476 /nfs/dbraw/zinc/73/74/76/562737476.db2.gz HPVPVXCPMBDXRP-UPLBZUOOSA-N 0 0 554.724 5.753 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1 ZINC000073291823 562737515 /nfs/dbraw/zinc/73/75/15/562737515.db2.gz SIHCCJJWSBAMTD-RRPNLBNLSA-N 0 0 629.617 6.021 1 30 KKEFRN C/C=C(\C[C@@H](C)CO)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000073297574 562737787 /nfs/dbraw/zinc/73/77/87/562737787.db2.gz QODKPZYFHHNMLQ-RWLVMMNYSA-N 0 0 542.757 6.209 1 30 KKEFRN CC[C@@H]1CC[C@H]2[C@@H]3CC[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@@H]2[C@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000073332753 562738150 /nfs/dbraw/zinc/73/81/50/562738150.db2.gz QPHQDRSQALTOSN-WKLWZEOCSA-N 0 0 574.805 6.662 1 30 KKEFRN CC[C@H](C)[C@@H](Cn1cc(CO[P@@](C)(=O)OC(C(F)(F)F)C(F)(F)F)nn1)NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F ZINC000082139956 562739257 /nfs/dbraw/zinc/73/92/57/562739257.db2.gz YYBRERXSACXEOV-MEVKJTITSA-N 0 0 669.482 5.249 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@@H]4C(=O)N(C5CCCCC5)[C@H]4/C=C/c4ccccc4)nn3)cc2)cc1 ZINC000082155241 562740473 /nfs/dbraw/zinc/74/04/73/562740473.db2.gz HFVZEZJEOWPQCD-QADDSBDLSA-N 0 0 588.708 6.560 1 30 KKEFRN COc1ccccc1/C=C/C(=O)c1ccc(OCc2cn([C@H]3C(=O)N(C4CCCCC4)[C@H]3/C=C/c3ccccc3)nn2)cc1 ZINC000082155248 562740491 /nfs/dbraw/zinc/74/04/91/562740491.db2.gz BGSMROJQTKRCQH-KOOJAXKRSA-N 0 0 588.708 6.560 1 30 KKEFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000082156265 562740682 /nfs/dbraw/zinc/74/06/82/562740682.db2.gz SKNYCZPGMYTIEV-SCCLZRITSA-N 0 0 518.562 5.721 1 30 KKEFRN COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](CCCNC(N)=NS(=O)(=O)c4ccc(C)cc4)NC(=O)OC(C)(C)C)c3)o2)cc1 ZINC000082156606 562740717 /nfs/dbraw/zinc/74/07/17/562740717.db2.gz YMPCTRAJOUZWPS-LJAQVGFWSA-N 0 0 675.808 5.836 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O ZINC000082157985 562741028 /nfs/dbraw/zinc/74/10/28/562741028.db2.gz MXZPHCNASJHLAT-SJSJEAARSA-N 0 0 676.850 8.121 1 30 KKEFRN 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)OCCN1CCOCC1)C4=O)C3=O ZINC000082164787 562741264 /nfs/dbraw/zinc/74/12/64/562741264.db2.gz KCALBYYRHOKKBO-BCFMDSCZSA-N 0 0 741.922 7.030 1 30 KKEFRN Cc1ccc(S(=O)(=O)N/N=C/C(=C/c2ccc(Cl)cc2)CC(/C=N/NS(=O)(=O)c2ccc(C)cc2)=C\c2ccc(Cl)cc2)cc1 ZINC000082185147 562742224 /nfs/dbraw/zinc/74/22/24/562742224.db2.gz NZJFNEWJAONADX-BXWWFWODSA-N 0 0 681.667 7.396 1 30 KKEFRN C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)CNC(=O)OC(C)(C)C ZINC000084544596 562743292 /nfs/dbraw/zinc/74/32/92/562743292.db2.gz VBWWIIHEUSXPOK-HYHAKLORSA-N 0 0 683.883 5.748 1 30 KKEFRN C=C[C@]1(C)CCC2=C1C[C@H](O)[C@H]1[C@H]2CC[C@H]2Cc3nc4c(nc3C[C@@]21C)C[C@@H]1CC[C@H]2C3=C(C[C@H](O)[C@@H]2[C@@]1(C)C4)[C@](C)(C=C)CC3 ZINC000084544570 562743320 /nfs/dbraw/zinc/74/33/20/562743320.db2.gz AOCDZYLTCHQHAT-GRPKSKTBSA-N 0 0 620.922 8.066 1 30 KKEFRN 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)ccc2N1CCC(C)C ZINC000084586555 562743396 /nfs/dbraw/zinc/74/33/96/562743396.db2.gz XHRZQZJGNQCNDK-CTNGQTDRSA-N 0 0 623.568 7.444 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1 ZINC000084587329 562743499 /nfs/dbraw/zinc/74/34/99/562743499.db2.gz VZVGEHMWTRLYHG-UHFFFAOYSA-N 0 0 574.721 7.296 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1/C=N\OCc1ccc(Cl)cc1Cl ZINC000084596451 562743659 /nfs/dbraw/zinc/74/36/59/562743659.db2.gz UQSAJGQGWKJQOE-BMWVXGTQSA-N 0 0 564.687 7.825 1 30 KKEFRN CCCCCCOC(=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 ZINC000084604594 562744315 /nfs/dbraw/zinc/74/43/15/562744315.db2.gz MUEBJYSGZIHPNA-KNPCULJYSA-N 0 0 554.856 8.452 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6cc(F)cc(F)c6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000084616012 562744585 /nfs/dbraw/zinc/74/45/85/562744585.db2.gz NQAAABPZNICGKX-CJBAOGIUSA-N 0 0 596.799 8.350 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1 ZINC000084616338 562744614 /nfs/dbraw/zinc/74/46/14/562744614.db2.gz OIFRMHQENWVTCV-UHFFFAOYSA-N 0 0 546.711 7.978 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C ZINC000084632524 562745572 /nfs/dbraw/zinc/74/55/72/562745572.db2.gz ORALJYIWXNDUDG-IRLDBZIGSA-N 0 0 542.566 5.086 1 30 KKEFRN FC(F)(F)c1cc(-c2csc(N=NC(Cn3nnc4ccccc43)c3ccc(Cl)cc3)n2)cc(C(F)(F)F)c1 ZINC000084632809 562745611 /nfs/dbraw/zinc/74/56/11/562745611.db2.gz YURWDXUPJVAIRE-GXBUFBABSA-N 0 0 580.945 7.762 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N/OCc1ccccc1Cl ZINC000084632973 562745653 /nfs/dbraw/zinc/74/56/53/562745653.db2.gz HMMPAROWXWOUSH-HIUVJMHLSA-N 0 0 564.687 7.825 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl ZINC000084632975 562745667 /nfs/dbraw/zinc/74/56/67/562745667.db2.gz PCNIPXKPFQWDRC-JBQSXSRFSA-N 0 0 599.132 8.478 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N\OCc1ccccc1F ZINC000084633165 562745674 /nfs/dbraw/zinc/74/56/74/562745674.db2.gz NBEMYHYRQZEHSD-NCAUGAEKSA-N 0 0 558.238 6.766 1 30 KKEFRN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Br)cc(Br)cc1/C=N\OCc1ccccc1Cl ZINC000084632982 562745686 /nfs/dbraw/zinc/74/56/86/562745686.db2.gz FLFIVNSNLXPRHC-BMWVXGTQSA-N 0 0 653.589 8.043 1 30 KKEFRN COc1ccc(/C=C2\C(=O)c3cc(OC)c(OC)c(OC)c3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1OC ZINC000084633734 562745787 /nfs/dbraw/zinc/74/57/87/562745787.db2.gz XSISGSYYHNUBDF-IDJAJCJQSA-N 0 0 566.603 5.176 1 30 KKEFRN CCCCCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 ZINC000084634005 562745821 /nfs/dbraw/zinc/74/58/21/562745821.db2.gz BSPKERLFQZSJCG-HEVIKAOCSA-N 0 0 642.841 5.865 1 30 KKEFRN CCOC(=O)N1c2c(C)cc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC ZINC000084634968 562746067 /nfs/dbraw/zinc/74/60/67/562746067.db2.gz JAGXYRAQWKREOK-MSOLQXFVSA-N 0 0 639.523 6.863 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC ZINC000084635455 562746172 /nfs/dbraw/zinc/74/61/72/562746172.db2.gz HKIYBPBTPLEQTN-AEFFLSMTSA-N 0 0 625.496 6.555 1 30 KKEFRN CCCCCCCCCCCSC(=S)C1=C(Nc2ccc(Br)cc2)CC(C)(C)CC1=O ZINC000084652865 562746711 /nfs/dbraw/zinc/74/67/11/562746711.db2.gz JZXWOOJARMYMPF-UHFFFAOYSA-N 0 0 524.634 9.096 1 30 KKEFRN COc1ccc2[nH]c(C)c(C3=C(Br)C(=O)C(c4c5ccccc5[nH]c4-c4ccccc4)=C(Br)C3=O)c2c1 ZINC000084653879 562747052 /nfs/dbraw/zinc/74/70/52/562747052.db2.gz QOXDARZPNSJESA-UHFFFAOYSA-N 0 0 616.309 7.697 1 30 KKEFRN NC(=NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)s2)c(Cl)cc1SCc1ccc2c(c1)OCO2)NO ZINC000084653872 562747072 /nfs/dbraw/zinc/74/70/72/562747072.db2.gz WVJCSSAIUWTYRG-UHFFFAOYSA-N 0 0 610.526 5.182 1 30 KKEFRN COc1cc(CSc2cc(Cl)c(-c3nc(-c4ccc(Cl)cc4)no3)cc2S(=O)(=O)N=C(N)NO)cc(OC)c1OC ZINC000084654273 562747238 /nfs/dbraw/zinc/74/72/38/562747238.db2.gz NYVPZGNYESOJIY-UHFFFAOYSA-N 0 0 640.527 5.011 1 30 KKEFRN NC(=NS(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(Cl)cc1SCc1ccc2c(c1)OCO2)NO ZINC000084668468 562747591 /nfs/dbraw/zinc/74/75/91/562747591.db2.gz XDPIELVDRMYNMV-UHFFFAOYSA-N 0 0 609.538 5.787 1 30 KKEFRN Fc1ccc(C(Cn2cncn2)N=Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 ZINC000084668550 562747637 /nfs/dbraw/zinc/74/76/37/562747637.db2.gz KOSYYFWYVADFII-KYHGBAKBSA-N 0 0 514.430 6.095 1 30 KKEFRN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C ZINC000084670284 562748231 /nfs/dbraw/zinc/74/82/31/562748231.db2.gz DGXMMPYBSIRUKJ-KNQAVFIVSA-N 0 0 681.560 6.496 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CO)C(=O)OC ZINC000084671539 562748595 /nfs/dbraw/zinc/74/85/95/562748595.db2.gz PHBJPOABNMOLFU-VMPREFPWSA-N 0 0 658.924 5.050 1 30 KKEFRN FC(F)(F)c1cc(-c2csc(N=NC(Cn3cncn3)c3ccc(Br)cc3)n2)cc(C(F)(F)F)c1 ZINC000084671471 562748602 /nfs/dbraw/zinc/74/86/02/562748602.db2.gz BLMKAOQIHPBRDG-KYHGBAKBSA-N 0 0 575.336 6.718 1 30 KKEFRN CC(C)CN(c1ccc([C@@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000084687789 562748966 /nfs/dbraw/zinc/74/89/66/562748966.db2.gz OPWASPRJSUBIAP-VWLOTQADSA-N 0 0 556.433 6.646 1 30 KKEFRN CC1(C)[C@@]2(C)C[C@]1(C)[C@H](CS(=O)(=O)[N-]C(=O)c1ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)CC2 ZINC000084688628 562749204 /nfs/dbraw/zinc/74/92/04/562749204.db2.gz YAIFIQIAZOILGN-BXQIBZSOSA-N 0 0 634.286 7.816 1 30 KKEFRN CC(C)CN(c1ccc([C@](O)(C#Cc2ccc(C#N)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084689357 562749335 /nfs/dbraw/zinc/74/93/35/562749335.db2.gz WURQNCCSOKMJQO-HHHXNRCGSA-N 0 0 537.563 5.083 1 30 KKEFRN Cc1cc([N+](=O)[O-])ccc1C#C[C@](O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000084689353 562749361 /nfs/dbraw/zinc/74/93/61/562749361.db2.gz NGVQTVNPIHWYMH-SANMLTNESA-N 0 0 546.567 5.556 1 30 KKEFRN COc1ccc(C#C[C@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084690741 562749699 /nfs/dbraw/zinc/74/96/99/562749699.db2.gz SPBPFJHZPFDYNQ-SANMLTNESA-N 0 0 517.569 5.348 1 30 KKEFRN Cc1ccc(C#C[C@@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084709560 562750323 /nfs/dbraw/zinc/75/03/23/562750323.db2.gz HOKWHENHZPOIMO-AREMUKBSSA-N 0 0 501.570 5.648 1 30 KKEFRN CCCCc1ccc(C#C[C@](O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1 ZINC000084709567 562750344 /nfs/dbraw/zinc/75/03/44/562750344.db2.gz XKVLTCFSICEGEB-LJAQVGFWSA-N 0 0 543.651 6.682 1 30 KKEFRN COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000084713376 562750888 /nfs/dbraw/zinc/75/08/88/562750888.db2.gz GJRRKPAZDLTACV-LQKURTRISA-N 0 0 520.611 5.163 1 30 KKEFRN COc1ccc(/C=N/n2c(SCc3ccccc3Cl)nnc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000084713374 562750897 /nfs/dbraw/zinc/75/08/97/562750897.db2.gz SYPOCNSZMHBQNF-WKULSOCRSA-N 0 0 555.056 5.816 1 30 KKEFRN COc1ccc(/C=N/n2c(SCc3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000084713372 562750910 /nfs/dbraw/zinc/75/09/10/562750910.db2.gz NYOWRLYEMPCQSV-WKULSOCRSA-N 0 0 538.601 5.302 1 30 KKEFRN N#CC1(c2cccc(C(=O)N(C(=O)C3CC3)c3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1 ZINC000084725932 562751262 /nfs/dbraw/zinc/75/12/62/562751262.db2.gz KMGHAZAHBAWZNJ-UHFFFAOYSA-N 0 0 616.074 6.763 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCCO[P@@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)[nH]c3=O)CO1 ZINC000084728026 562751444 /nfs/dbraw/zinc/75/14/44/562751444.db2.gz TULLGUHTNMCCBL-KHMLVVKISA-N 0 0 583.711 6.172 1 30 KKEFRN CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000084730653 562751666 /nfs/dbraw/zinc/75/16/66/562751666.db2.gz ACDVMWKFMLMMTI-DTQAZKPQSA-N 0 0 537.501 6.181 1 30 KKEFRN Cc1nc(C)c(COC(=O)CCN(C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=NC(=O)OC(C)C)cc2)n3C)c2ccccn2)nc1C ZINC000084732705 562751838 /nfs/dbraw/zinc/75/18/38/562751838.db2.gz NGJDICDIUGTDNZ-UHFFFAOYSA-N 0 0 691.793 5.326 1 30 KKEFRN CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 ZINC000084740080 562752044 /nfs/dbraw/zinc/75/20/44/562752044.db2.gz MTMKYKQMJUQENH-DYTRJAOYSA-N 0 0 534.703 7.085 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC[C@H]3COC(C)(C)O3)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 ZINC000084757772 562752473 /nfs/dbraw/zinc/75/24/73/562752473.db2.gz ZGXDKXJJTXLSET-XBOPLOQGSA-N 0 0 612.892 8.270 1 30 KKEFRN COc1cc(C(=O)N=C(N)Nc2ccc(C)c(NC(=O)c3cccc(-c4ccccc4)c3)c2)cc(OC)c1OC ZINC000084758943 562752750 /nfs/dbraw/zinc/75/27/50/562752750.db2.gz BQVVGHXOJLAFDL-UHFFFAOYSA-N 0 0 538.604 5.507 1 30 KKEFRN Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@H](NC(=O)[C@@H](O)C(F)(F)F)CC(C)(C)O2 ZINC000089821322 562753662 /nfs/dbraw/zinc/75/36/62/562753662.db2.gz CHLLVQZFMABVHW-IFMALSPDSA-N 0 0 539.381 7.513 1 30 KKEFRN O=c1c2ccccc2nc(-c2c(F)cccc2F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095536711 562754086 /nfs/dbraw/zinc/75/40/86/562754086.db2.gz UAYJWFVAHCXBAV-UHFFFAOYSA-N 0 0 785.405 8.381 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nccs1 ZINC000095538133 562754478 /nfs/dbraw/zinc/75/44/78/562754478.db2.gz WITUZPJUOVGYBF-YKXUKSTASA-N 0 0 828.089 7.862 1 30 KKEFRN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nccs2)cc1 ZINC000095538364 562754728 /nfs/dbraw/zinc/75/47/28/562754728.db2.gz VYZJXKKUIBNHGT-MXVPUGLGSA-N 0 0 822.045 6.916 1 30 KKEFRN C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000095540388 562755707 /nfs/dbraw/zinc/75/57/07/562755707.db2.gz AUCLMLUCQCSFGR-UEECEACUSA-N 0 0 819.945 5.439 1 30 KKEFRN N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCCNC(=O)c1ccc(C(=O)[O-])c([C@@H]2c3ccc(O)cc3OC3=CC(=O)C=C[C@@H]32)c1 ZINC000095541741 562756318 /nfs/dbraw/zinc/75/63/18/562756318.db2.gz ICDBVIXDELRYJO-FPCLRPRSSA-N 0 0 746.865 5.235 1 30 KKEFRN CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O ZINC000095542245 562756564 /nfs/dbraw/zinc/75/65/64/562756564.db2.gz WFOZBPGEJMYMEN-XKMOGLOPSA-N 0 0 762.893 5.871 1 30 KKEFRN COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000095544929 562758010 /nfs/dbraw/zinc/75/80/10/562758010.db2.gz WRSNSPSCRCSZDK-SSEXGKCCSA-N 0 0 766.386 7.694 1 30 KKEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000095546382 562758464 /nfs/dbraw/zinc/75/84/64/562758464.db2.gz UJGURXYEIYHFIT-FXOSCKNMSA-N 0 0 780.915 7.140 1 30 KKEFRN CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2N1C ZINC000095547572 562758824 /nfs/dbraw/zinc/75/88/24/562758824.db2.gz RFLJQQWXIDYCMW-IGKIAQTJSA-N 0 0 783.670 8.204 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000095548877 562759548 /nfs/dbraw/zinc/75/95/48/562759548.db2.gz SVSOJIIJNSRQPQ-MXVPUGLGSA-N 0 0 759.985 6.940 1 30 KKEFRN COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N/NC(=N)N/N=C/c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12 ZINC000095549041 562759699 /nfs/dbraw/zinc/75/96/99/562759699.db2.gz RFDSTFAKPLBCAT-HDMIYARESA-N 0 0 788.612 6.079 1 30 KKEFRN NC1=C(C(=O)c2c[nH]c3ccccc32)[C@H](c2ccc([C@H]3c4c(ccc5ccccc54)OC(N)=C3C(=O)c3c[nH]c4ccccc43)cc2)c2c(ccc3ccccc32)O1 ZINC000095551666 562760380 /nfs/dbraw/zinc/76/03/80/562760380.db2.gz PZVFXQPYQNOPBX-ZRKBJOGQSA-N 0 0 754.846 10.111 1 30 KKEFRN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000095553416 562760993 /nfs/dbraw/zinc/76/09/93/562760993.db2.gz RGWQEBZKDFTKJQ-MGBGTMOVSA-N 0 0 699.833 6.962 1 30 KKEFRN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(-c3cccnc3)cc2)cc1 ZINC000095556268 562761710 /nfs/dbraw/zinc/76/17/10/562761710.db2.gz LZAANKQJHXJWQU-JGCGQSQUSA-N 0 0 670.795 6.445 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)Nc4cccc(F)c4)[C@@H]4C/C(=N/NC(=S)Nc5cccc(F)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095558244 562762408 /nfs/dbraw/zinc/76/24/08/562762408.db2.gz IXTPFPSUTDWRFR-OXPTVVDLSA-N 0 0 736.999 8.808 1 30 KKEFRN O=C(CCCCC[C@H]1c2nc(Cc3ccccc3)c(o2)[C@@H](Cc2ccccc2)CCCCn2cc(nn2)CCCN1Cc1ccccc1)NO ZINC000095559558 562762765 /nfs/dbraw/zinc/76/27/65/562762765.db2.gz UYJXMQDQMVVXSA-UXMGRTHOSA-N 0 0 674.890 7.999 1 30 KKEFRN CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4)c3)nc2s1 ZINC000095561508 562763456 /nfs/dbraw/zinc/76/34/56/562763456.db2.gz CBSOCMLGWSNLLB-UHFFFAOYSA-N 0 0 518.574 5.490 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095561980 562763564 /nfs/dbraw/zinc/76/35/64/562763564.db2.gz LDWXSZDSVFMOOC-FCHLVHGMSA-N 0 0 565.824 7.065 1 30 KKEFRN C=CCO[C@H]1[C@H](OCc2ccc(OC)cc2)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1OC(=O)CC ZINC000095564978 562764536 /nfs/dbraw/zinc/76/45/36/562764536.db2.gz FRVVXFVUPYFQHS-SPUFCTCPSA-N 0 0 806.590 6.306 1 30 KKEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(C#Cc3ccc(C(F)(F)F)cc3)cc2C1=O ZINC000095566775 562765258 /nfs/dbraw/zinc/76/52/58/562765258.db2.gz DYIQXRURTYZOFR-VKIDHGPPSA-N 0 0 598.597 5.023 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(C)o2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095567967 562766189 /nfs/dbraw/zinc/76/61/89/562766189.db2.gz SIOQKJATQAFSFD-KPURRNSFSA-N 0 0 500.680 5.667 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095568104 562766335 /nfs/dbraw/zinc/76/63/35/562766335.db2.gz PDCIRGQSWUMLPX-ITWDBYLPSA-N 0 0 554.816 6.781 3 30 KKEFRN C#CCN(C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H](OC(=O)NCCCCCC)[C@H]1OC(=O)NCCCCCC)S(=O)(=O)c1ccc(C)cc1 ZINC000095568373 562766598 /nfs/dbraw/zinc/76/65/98/562766598.db2.gz UMXXFVFBMHIDDX-JSMUHSIHSA-N 0 0 736.932 5.795 3 30 KKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095568440 562766650 /nfs/dbraw/zinc/76/66/50/562766650.db2.gz WBNVBFYHVMGWJH-XJFCNFDWSA-N 0 0 542.717 5.536 3 30 KKEFRN O=C(C1=C(OC2CCCCC2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000095572206 562769332 /nfs/dbraw/zinc/76/93/32/562769332.db2.gz KDNBRPQIUJERHA-AREMUKBSSA-N 0 0 548.481 6.106 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(F)cc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095573823 562769817 /nfs/dbraw/zinc/76/98/17/562769817.db2.gz LZECMGFZAYLLQF-HHHXNRCGSA-N 0 0 559.439 6.007 1 30 KKEFRN O=C(N[C@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095574157 562769921 /nfs/dbraw/zinc/76/99/21/562769921.db2.gz AMAKXBAXHDIALG-FNZWTVRRSA-N 0 0 589.939 7.084 1 30 KKEFRN O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F ZINC000095574848 562770105 /nfs/dbraw/zinc/77/01/05/562770105.db2.gz ZDLIMRSYHBJXIT-RDGATRHJSA-N 0 0 607.929 7.333 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(Br)cc2)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000095577550 562771025 /nfs/dbraw/zinc/77/10/25/562771025.db2.gz WOBXABBIVDFJLX-HHHXNRCGSA-N 0 0 620.345 6.631 1 30 KKEFRN O=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 ZINC000095578323 562771220 /nfs/dbraw/zinc/77/12/20/562771220.db2.gz CWPDDPRIKADOKV-QFIPXVFZSA-N 0 0 567.864 6.459 1 30 KKEFRN C[C@H](NC(=O)[C@@](O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1 ZINC000095580532 562771877 /nfs/dbraw/zinc/77/18/77/562771877.db2.gz IRMAYPNFECPMPF-PBYQXAPXSA-N 0 0 613.533 7.749 1 30 KKEFRN CCc1nc2c(c(=O)n(Cc3ccccc3C#N)cc2C)n1[C@H]1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21 ZINC000095582228 562772485 /nfs/dbraw/zinc/77/24/85/562772485.db2.gz RAUNYZMCEZPALE-NDEPHWFRSA-N 0 0 552.642 5.372 1 30 KKEFRN C=CCOCCC[C@@H]1CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC(=O)[C@H](CC(C)C)OC1=O ZINC000095583517 562772950 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N#Cc1c2ccc(C3CC3)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)NC2(C(F)(F)F)CC2)cn1 ZINC000096907035 562798984 /nfs/dbraw/zinc/79/89/84/562798984.db2.gz UTPGPBWMJBFYQE-UHFFFAOYSA-N 0 0 500.546 5.551 1 30 KKEFRN Cc1noc(/C=C/c2ccccc2)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000096907408 562799107 /nfs/dbraw/zinc/79/91/07/562799107.db2.gz ZYXVOOSNIYEEBS-PEOUPWKJSA-N 0 0 533.971 5.850 1 30 KKEFRN CCCCCCCCOC(=O)CN1Cc2c(cc3ccc4c(c3c2-c2ccc3c(c2)OCO3)OCO4)C1=O ZINC000096909330 562799574 /nfs/dbraw/zinc/79/95/74/562799574.db2.gz LYIJVPOMXFKTAZ-UHFFFAOYSA-N 0 0 517.578 5.824 1 30 KKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c(SCC)n6CCC)n5)ccc4[C@H]3CC[C@@]21C ZINC000096909964 562799836 /nfs/dbraw/zinc/79/98/36/562799836.db2.gz RPXOKTYWKJDGDD-OLQYCFJFSA-N 0 0 610.799 8.167 1 30 KKEFRN CC[C@H](C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C3O[C@@H](C(C)(C)O)C[C@]3(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O ZINC000096910841 562800057 /nfs/dbraw/zinc/80/00/57/562800057.db2.gz 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/nfs/dbraw/zinc/80/22/04/562802204.db2.gz MWSLVGFBBNAHTO-RORWEDLISA-N 0 0 506.551 5.321 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1[C@H]2c1ccco1 ZINC000096924366 562802326 /nfs/dbraw/zinc/80/23/26/562802326.db2.gz WIKFGXPTLWZRLL-SFHVURJKSA-N 0 0 514.315 5.672 1 30 KKEFRN COc1ccc([C@@H]2c3c(=O)oc(-c4ccccc4)c(I)c3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000096926809 562802351 /nfs/dbraw/zinc/80/23/51/562802351.db2.gz YGPFKRQHKZBGPO-FQEVSTJZSA-N 0 0 554.380 6.088 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000096926812 562802354 /nfs/dbraw/zinc/80/23/54/562802354.db2.gz LKZHKTSZDLKIPT-LJQANCHMSA-N 0 0 542.344 6.218 1 30 KKEFRN CC(C)N1c2c(F)cc(F)c(F)c2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccccc2C(F)(F)F)C1=O ZINC000096927112 562802570 /nfs/dbraw/zinc/80/25/70/562802570.db2.gz ICCVKGCMQGJAHU-DNQXCXABSA-N 0 0 609.542 5.476 1 30 KKEFRN C=C(C)O[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)C[C@]4(OC(=C)C)C(=O)[C@@]13C)C2(C)C ZINC000096927193 562802612 /nfs/dbraw/zinc/80/26/12/562802612.db2.gz ZGWIUHSCLOOVHO-HLIATGGQSA-N 0 0 562.747 6.498 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(N=Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096929974 562803176 /nfs/dbraw/zinc/80/31/76/562803176.db2.gz GJOJDUKZYSIZMS-HKLXRRAFSA-N 0 0 724.943 10.672 1 30 KKEFRN CCCCCCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCCCCCC ZINC000096932598 562803413 /nfs/dbraw/zinc/80/34/13/562803413.db2.gz HQIMBIPZOZYNPB-VSGBNLITSA-N 0 0 502.780 9.554 1 30 KKEFRN COc1cc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc(OC)c1OC ZINC000096931330 562803262 /nfs/dbraw/zinc/80/32/62/562803262.db2.gz MBTBECNHDSIYQD-GHXNOFRVSA-N 0 0 576.587 5.298 1 30 KKEFRN Cc1cc(C)cc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)c1 ZINC000096937623 562804298 /nfs/dbraw/zinc/80/42/98/562804298.db2.gz GOWDCLWTCKTMKH-UHFFFAOYSA-N 0 0 509.784 6.731 1 30 KKEFRN O=C(O[C@H]1C(=O)C=CN(C(=O)Oc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1C(F)(F)F ZINC000096938182 562804442 /nfs/dbraw/zinc/80/44/42/562804442.db2.gz DSJPKUFRXGBWNR-RPWUZVMVSA-N 0 0 543.425 5.437 1 30 KKEFRN O=C(C=Cc1cccc(C(F)(F)F)c1)O[C@H]1C(=O)C=CN(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000096938187 562804448 /nfs/dbraw/zinc/80/44/48/562804448.db2.gz OLUZFTFLPHJYDA-VUGCHJKLSA-N 0 0 517.503 6.010 1 30 KKEFRN Cc1ccc(-n2cc(/C=N/n3c(=O)c4ccccc4nc3-c3cccc(Cl)c3)c(-c3ccncc3)n2)cc1 ZINC000098083147 562805379 /nfs/dbraw/zinc/80/53/79/562805379.db2.gz CISGFKBLBGMHBD-DPNNOFEESA-N 0 0 516.992 6.155 1 30 KKEFRN COc1ccccc1N1C2=C(C(=O)CCC2)C(c2cccc(C3C4=C(CCCC4=O)N(c4ccccc4OC)C4=C3C(=O)CCC4)c2)C2=C1CCCC2=O ZINC000098084042 562805553 /nfs/dbraw/zinc/80/55/53/562805553.db2.gz BSCJLLOSUVJYFT-UHFFFAOYSA-N 0 0 720.866 8.940 1 30 KKEFRN O=C(C=Cc1ccc(OCC(=O)c2cccnc2)cc1)C=Cc1ccc(OCC(=O)c2cccnc2)cc1 ZINC000098084522 562805700 /nfs/dbraw/zinc/80/57/00/562805700.db2.gz GDUYFABVPFBQJE-YDWXAUTNSA-N 0 0 504.542 5.296 1 30 KKEFRN COc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccc(C)cc2)nc1-c1ccncc1 ZINC000098084899 562805735 /nfs/dbraw/zinc/80/57/35/562805735.db2.gz OCKUDRKYZYZQBQ-HNSNBQBZSA-N 0 0 512.573 5.510 1 30 KKEFRN COc1ccc(Oc2nc3ccc(OC)cc3cc2-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1 ZINC000098084921 562805740 /nfs/dbraw/zinc/80/57/40/562805740.db2.gz CBSFQRNNBRLAMS-UHFFFAOYSA-N 0 0 512.529 5.838 1 30 KKEFRN COc1cccc(-c2nc3ccccc3c(=O)n2/N=C/c2cn(-c3ccc(C)cc3)nc2-c2ccncc2)c1 ZINC000098085145 562805779 /nfs/dbraw/zinc/80/57/79/562805779.db2.gz MIONFIKXSFBNQI-HNSNBQBZSA-N 0 0 512.573 5.510 1 30 KKEFRN N#Cc1cccc(N2C3=C(C(=O)CCC3)C(c3cccc(C4C5=C(CCCC5=O)N(c5cccc(C#N)c5)C5=C4C(=O)CCC5)c3)C3=C2CCCC3=O)c1 ZINC000098085315 562805841 /nfs/dbraw/zinc/80/58/41/562805841.db2.gz ONMQSUBSXKBUCG-UHFFFAOYSA-N 0 0 710.834 8.666 1 30 KKEFRN Cc1cc(C)c(-c2nc3c([nH]2)CCN(C(=O)C(C)C)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000098185504 562805925 /nfs/dbraw/zinc/80/59/25/562805925.db2.gz PSGZURYASXZQKS-UHFFFAOYSA-N 0 0 509.654 5.126 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000098209450 562806049 /nfs/dbraw/zinc/80/60/49/562806049.db2.gz RDOXAQMJPJCGHT-KWTDDKNMSA-N 0 0 518.782 6.734 1 30 in-vitro KKEFRN COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1ccc(F)cc1 ZINC000100429373 562807084 /nfs/dbraw/zinc/80/70/84/562807084.db2.gz HQESUCLFLNRSRH-ACPJCONHSA-N 0 0 514.962 5.776 1 30 KKEFRN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100840420 562808194 /nfs/dbraw/zinc/80/81/94/562808194.db2.gz LLRUCAGEOIYJHP-DLFZDVPBSA-N 0 0 560.672 6.325 1 30 KKEFRN CCCCCCc1cc2c(cc1O)CC(=O)C([C@@H](c1ccccc1)[C@@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001483 562808607 /nfs/dbraw/zinc/80/86/07/562808607.db2.gz HHOIKYGTSZDCLN-UXCMTWRGSA-N 0 0 598.780 8.478 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)C[C@H]2C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101142149 562809419 /nfs/dbraw/zinc/80/94/19/562809419.db2.gz JUIIIRFUCKWYSB-YGLBXXIRSA-N 0 0 515.469 6.902 1 30 KKEFRN CCOC(=O)CCC(C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1)C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1 ZINC000101150672 562809499 /nfs/dbraw/zinc/80/94/99/562809499.db2.gz GEQHEORNYWARQE-SKMIWIRZSA-N 0 0 636.738 6.966 1 30 KKEFRN CCOC(=O)CCC(C(=O)C=Cc1ccc(O[C@@H]2CCCCO2)c(OC)c1)C(=O)C=Cc1ccc(O[C@H]2CCCCO2)c(OC)c1 ZINC000101150669 562809524 /nfs/dbraw/zinc/80/95/24/562809524.db2.gz GEQHEORNYWARQE-QRXSQGQVSA-N 0 0 636.738 6.966 1 30 KKEFRN CCC(C#N)(CC)c1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F ZINC000101270176 562810116 /nfs/dbraw/zinc/81/01/16/562810116.db2.gz WPYAWZXOAVVWRH-JGCGQSQUSA-N 0 0 559.686 6.325 1 30 KKEFRN CCCCCCCCCCCCCC(=O)CC(=O)O[C@H]1C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O[C@@]2(CCC3(C=CC(=O)C=C3)O2)C1 ZINC000101678192 562811706 /nfs/dbraw/zinc/81/17/06/562811706.db2.gz UYLMEGFVLFSAEF-QWIOGEQOSA-N 0 0 622.799 7.250 1 30 KKEFRN Cc1ccc(Oc2nc3ccc(C)cc3cc2[C@H]2c3c(c4cc(C)ccc4oc3=O)OC(N)=C2CC#N)cc1 ZINC000101985296 562812451 /nfs/dbraw/zinc/81/24/51/562812451.db2.gz AICCIPCKJDRGJP-MHZLTWQESA-N 0 0 515.569 6.667 1 30 KKEFRN CCCC(=NOCC)C1C(=O)CC(c2cccc(C3CC(=O)C(C(CCC)=NOCC)C(=O)C3)c2)CC1=O ZINC000101985485 562812457 /nfs/dbraw/zinc/81/24/57/562812457.db2.gz DEXYGBBDUDZVOZ-XFUXNXJBSA-N 0 0 524.658 6.589 1 30 KKEFRN N#CCC1=C(N)Oc2c3ccccc3oc(=O)c2[C@@H]1c1cc2ccccc2nc1Oc1ccc(Cl)cc1 ZINC000101991999 562812500 /nfs/dbraw/zinc/81/25/00/562812500.db2.gz OKHKNKIQVGNRHN-DEOSSOPVSA-N 0 0 507.933 6.395 1 30 KKEFRN C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCCC/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000102036569 562812594 /nfs/dbraw/zinc/81/25/94/562812594.db2.gz XAJBCVYKJGCQFS-JYYZMZIGSA-N 0 0 500.683 5.666 1 30 KKEFRN COc1cc(C(=O)C=CC2=CC(=CNCCNc3ccnc4cc(Cl)ccc43)C(=O)C(C)=C2)cc(OC)c1OC ZINC000102974244 562813794 /nfs/dbraw/zinc/81/37/94/562813794.db2.gz HJIGROUJRGKLIR-FMPDQMAESA-N 0 0 560.050 5.694 1 30 KKEFRN CC[C@H](C)C1=CC(C=CC(=O)c2ccccc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974486 562813816 /nfs/dbraw/zinc/81/38/16/562813816.db2.gz MOJGKHGHWNXEPL-SXDZSCOOSA-N 0 0 512.053 6.694 1 30 KKEFRN CC[C@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974406 562813836 /nfs/dbraw/zinc/81/38/36/562813836.db2.gz JRPRAEUHTVZMCO-XQECCFILSA-N 0 0 556.106 7.093 1 30 KKEFRN CC[C@@H](C)C1=CC(C=CC(=O)c2ccccc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974483 562813848 /nfs/dbraw/zinc/81/38/48/562813848.db2.gz MOJGKHGHWNXEPL-WBXJQJAOSA-N 0 0 512.053 6.694 1 30 KKEFRN CC1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974394 562813854 /nfs/dbraw/zinc/81/38/54/562813854.db2.gz ICMPWJALKFLJBJ-BSUGEMKNSA-N 0 0 518.444 6.712 1 30 KKEFRN COc1ccc([C@H]2C(C(=O)/C=C/c3ccc(Cl)cc3)=C(/C=C/c3ccc(Cl)cc3)N=C3SC=C(C)N32)cc1 ZINC000102989287 562813944 /nfs/dbraw/zinc/81/39/44/562813944.db2.gz ZQOOSMYDGUMOGB-VIBWDNGFSA-N 0 0 559.518 8.573 1 30 KKEFRN C=CCn1c2ccc(Cl)cc2cc([C@H]2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)c1=O ZINC000103163894 562814582 /nfs/dbraw/zinc/81/45/82/562814582.db2.gz AALPFYJBWOOMPY-DEOSSOPVSA-N 0 0 525.988 5.931 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2nc1Cl ZINC000103167185 562814644 /nfs/dbraw/zinc/81/46/44/562814644.db2.gz VVFOAJWYAZSGEV-QHCPKHFHSA-N 0 0 535.019 5.830 1 30 KKEFRN Cc1ccc(-c2csc(N=NCc3cn(-c4ccc(S(N)(=O)=O)cc4)nc3-c3ccc(Cl)cc3)n2)cc1 ZINC000103170635 562814803 /nfs/dbraw/zinc/81/48/03/562814803.db2.gz IUYSPPDBJGPUKU-IPPBACCNSA-N 0 0 549.081 5.718 1 30 KKEFRN CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C(Br)=C12 ZINC000103178300 562815155 /nfs/dbraw/zinc/81/51/55/562815155.db2.gz YQDYUZIGKAOECQ-PYEDBGOVSA-N 0 0 543.590 5.907 1 30 KKEFRN CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2c(F)cccc2F)n1 ZINC000103179592 562815206 /nfs/dbraw/zinc/81/52/06/562815206.db2.gz SFLJTNBEOPZKRH-OXUBWTJQSA-N 0 0 584.443 5.561 1 30 KKEFRN Fc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(F)c(Oc4ccccc4)c3)n2)cc1Oc1ccccc1 ZINC000103189897 562815688 /nfs/dbraw/zinc/81/56/88/562815688.db2.gz RCONROPKVOUJPP-OJXGTUDKSA-N 0 0 601.609 8.763 1 30 KKEFRN C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(C#N)cc5s4)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)C1 ZINC000103198640 562815979 /nfs/dbraw/zinc/81/59/79/562815979.db2.gz XKMMRMCFRLUVIG-CWBXHPNXSA-N 0 0 609.804 6.035 1 30 KKEFRN C#CCOC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1 ZINC000103199435 562816042 /nfs/dbraw/zinc/81/60/42/562816042.db2.gz MGNYGTZBEJPBKG-IAGOWNOFSA-N 0 0 530.360 5.497 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1c(C)nn(-c2ccc(Cl)cc2)c1Cl ZINC000103203763 562816257 /nfs/dbraw/zinc/81/62/57/562816257.db2.gz OLBGRPVZXJEKFT-KPGMTVGESA-N 0 0 566.489 7.823 1 30 KKEFRN Cc1cc(-c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C ZINC000103204372 562816347 /nfs/dbraw/zinc/81/63/47/562816347.db2.gz ILTLHGICZLYCDT-OAQYLSRUSA-N 0 0 549.899 7.851 1 30 KKEFRN COc1ccc(C(=O)OCn2c(-c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F)cc1 ZINC000103205022 562816377 /nfs/dbraw/zinc/81/63/77/562816377.db2.gz RYADNCMSTZYDBE-UHFFFAOYSA-N 0 0 513.697 6.285 1 30 KKEFRN Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000103205445 562816387 /nfs/dbraw/zinc/81/63/87/562816387.db2.gz CQEGHOQYDAMMDI-RWPZCVJISA-N 0 0 514.636 5.065 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1cccc(Br)c1 ZINC000103207573 562816460 /nfs/dbraw/zinc/81/64/60/562816460.db2.gz FASCMEHKPGNAID-JTHBVZDNSA-N 0 0 565.815 5.226 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000103212006 562816747 /nfs/dbraw/zinc/81/67/47/562816747.db2.gz 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CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000150579446 562845437 /nfs/dbraw/zinc/84/54/37/562845437.db2.gz SGJWMVBQHJVBGS-UCKRWBIHSA-N 0 0 663.775 5.834 3 30 KKEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)[C@@H](NC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)[C@@H](C)CC)O1 ZINC000150581652 562845503 /nfs/dbraw/zinc/84/55/03/562845503.db2.gz KQHAPOWYNUJHOS-XPZUZFEESA-N 0 0 707.841 6.613 1 30 KKEFRN O=C(/N=C1\N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F ZINC000150590110 562846086 /nfs/dbraw/zinc/84/60/86/562846086.db2.gz ULHNZITWDHMBKD-QMMCXANNSA-N 0 0 695.496 5.169 1 30 KKEFRN O=C(/N=C1\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F ZINC000150590109 562846092 /nfs/dbraw/zinc/84/60/92/562846092.db2.gz OJCUFAQXRSDDTI-KPZCBJDLSA-N 0 0 709.523 5.559 1 30 KKEFRN 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ZINC000150612470 562848605 /nfs/dbraw/zinc/84/86/05/562848605.db2.gz WIPBIUJACQKSKE-ZDNCSJAVSA-N 0 0 662.578 5.229 1 30 KKEFRN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C1=Cc2c(C#N)c(N3C(=O)[C@@H](Oc4ccc(Cl)cc4Cl)[C@H]3c3ccccc3Cl)sc2C(C)(C)C1 ZINC000150613042 562848647 /nfs/dbraw/zinc/84/86/47/562848647.db2.gz DIFJBOJTGFUVRA-IECPFHNRSA-N 0 0 746.547 11.041 1 30 KKEFRN COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1 ZINC000160576430 562849032 /nfs/dbraw/zinc/84/90/32/562849032.db2.gz VVWMRCSDZLWLDA-PGMPMTNDSA-N 0 0 722.706 6.819 1 30 KKEFRN CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccccc3)c(/N=N/c3ccc(Cl)cc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160852208 562849075 /nfs/dbraw/zinc/84/90/75/562849075.db2.gz GJARVTKOPNEYGW-LARKYMSBSA-N 0 0 695.150 6.389 1 30 KKEFRN CCOC(=O)N1c2ccc(C(F)(F)F)cc2N([C@@H](c2nnn(CCC(=O)OC)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1CC ZINC000163950810 562849497 /nfs/dbraw/zinc/84/94/97/562849497.db2.gz JOYAUBZDITVLEK-WMZHIEFXSA-N 0 0 682.544 6.644 1 30 KKEFRN N#Cc1cccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000165240710 562849933 /nfs/dbraw/zinc/84/99/33/562849933.db2.gz ODTYFMGRCDRUSB-UHFFFAOYSA-N 0 0 821.356 7.859 1 30 KKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc21 ZINC000166181737 562850364 /nfs/dbraw/zinc/85/03/64/562850364.db2.gz VMVWUZUEZLINSS-HXUWFJFHSA-N 0 0 510.577 5.074 1 30 KKEFRN O[C@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 ZINC000167937365 562851136 /nfs/dbraw/zinc/85/11/36/562851136.db2.gz MSRICOSVBSYAJO-JOCHJYFZSA-N 0 0 526.412 5.239 1 30 KKEFRN CCCCCCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)[C@@H](C)C(=O)N[C@@H]1CCCCNC1=O ZINC000169291771 562851951 /nfs/dbraw/zinc/85/19/51/562851951.db2.gz ZRSRFOLUVALIAN-NKYDMENDSA-N 0 0 741.927 5.807 1 30 in-vivo KKEFRN CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OC6CCCC6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297781 562852574 /nfs/dbraw/zinc/85/25/74/562852574.db2.gz XVYPJMUZAMQABW-HXQHBLJHSA-N 0 0 611.820 7.062 1 30 KKEFRN CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](/C(C)=N/OCc6ccccc6)[C@@]5(C)CC[C@@H]43)C2)C=C[C@@H]1OC(C)=O ZINC000169297755 562852564 /nfs/dbraw/zinc/85/25/64/562852564.db2.gz ZHKSPAOSQAQYCO-DLNKYSMVSA-N 0 0 633.826 7.319 1 30 KKEFRN CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H]5C=CC(=O)[C@]6(COC(=O)CC/C=C\CCC(=O)O5)[C@H]4CC[C@]23C)OC1=O ZINC000169297790 562852611 /nfs/dbraw/zinc/85/26/11/562852611.db2.gz QEOUYIGRJUVJSM-AOFBRMQMSA-N 0 0 664.792 5.128 1 30 KKEFRN Clc1ccc2c(c1)nccc2NCCCCN=C(Nc1ccccc1)Nc1ccccc1Oc1cc(Cl)ccc1Cl ZINC000169307705 562853909 /nfs/dbraw/zinc/85/39/09/562853909.db2.gz ZPTYESIZTOMBAF-UHFFFAOYSA-N 0 0 604.969 9.569 1 30 KKEFRN Clc1ccc2c(c1)nccc2NCCCN=C(Nc1ccccc1)Nc1ccccc1Oc1cc(Cl)ccc1Cl ZINC000169307704 562853921 /nfs/dbraw/zinc/85/39/21/562853921.db2.gz PYZUFJACTRMJJU-UHFFFAOYSA-N 0 0 590.942 9.179 1 30 KKEFRN Clc1ccc(NC(=NCCCCNc2ccnc3cc(Cl)ccc32)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000169309945 562854500 /nfs/dbraw/zinc/85/45/00/562854500.db2.gz KDDZRHGKICXSSY-UHFFFAOYSA-N 0 0 639.414 10.222 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3ccccc3)cc2)cc1 ZINC000169309960 562854550 /nfs/dbraw/zinc/85/45/50/562854550.db2.gz CRQBHRXHXDWBKJ-SHHOIMCASA-N 0 0 634.180 8.838 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCCNc3ccnc4cc(Cl)ccc43)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000169309956 562854592 /nfs/dbraw/zinc/85/45/92/562854592.db2.gz BLRJCMSBCVSSKL-UHFFFAOYSA-N 0 0 586.523 8.534 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309965 562854604 /nfs/dbraw/zinc/85/46/04/562854604.db2.gz SZMIENDWCSXMKT-YYDJUVGSSA-N 0 0 668.625 9.492 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169310091 562854649 /nfs/dbraw/zinc/85/46/49/562854649.db2.gz FJFDUSDJEZLOET-MUUNZHRXSA-N 0 0 578.673 5.052 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000169310642 562854899 /nfs/dbraw/zinc/85/48/99/562854899.db2.gz PKTZZIDFUAYFJQ-VWLOTQADSA-N 0 0 546.071 5.518 1 30 KKEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310761 562854937 /nfs/dbraw/zinc/85/49/37/562854937.db2.gz VCSOFIPCXSJEMQ-MUUNZHRXSA-N 0 0 584.105 5.386 1 30 KKEFRN O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO ZINC000169311351 562855129 /nfs/dbraw/zinc/85/51/29/562855129.db2.gz HMTHATLYIRDJPV-UTYZVXQHSA-N 0 0 567.667 5.322 1 30 KKEFRN Cc1cccc(Nc2ccccc2C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)c1C ZINC000169311355 562855146 /nfs/dbraw/zinc/85/51/46/562855146.db2.gz NNZCIIOOQMABLU-PUCKYXGOSA-N 0 0 574.681 6.467 1 30 KKEFRN COc1ccc(C(=O)/C=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)c2c1C=CC(C)(C)O2 ZINC000169311474 562855149 /nfs/dbraw/zinc/85/51/49/562855149.db2.gz RKGXGNZBMJHXOK-ACCUITESSA-N 0 0 528.446 7.541 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(C)cc1)[C@@H](c1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000169311540 562855181 /nfs/dbraw/zinc/85/51/81/562855181.db2.gz MSMAJQJDHZWCFA-YGWOXNOVSA-N 0 0 593.727 6.246 1 30 KKEFRN CC(C)c1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc4c(ccn4C)c3)c3c2C=CC(C)(C)O3)cc1 ZINC000169311879 562855247 /nfs/dbraw/zinc/85/52/47/562855247.db2.gz STRVXUYJJLZLPJ-VGOFMYFVSA-N 0 0 541.669 7.150 1 30 KKEFRN Cn1ccc2cc(/C=C/C(=O)c3ccc(OS(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c4c3OC(C)(C)C=C4)ccc21 ZINC000169311875 562855248 /nfs/dbraw/zinc/85/52/48/562855248.db2.gz ZKFWOJKJSQJQPX-VMPITWQZSA-N 0 0 589.538 6.722 1 30 KKEFRN O=C(N[C@H](CS)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccccc1)NC(=O)c1ccccc1 ZINC000169312869 562855477 /nfs/dbraw/zinc/85/54/77/562855477.db2.gz WFYCPDPQFJDEOL-SQDLFYSFSA-N 0 0 576.763 5.076 1 30 KKEFRN C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000169346925 562861872 /nfs/dbraw/zinc/86/18/72/562861872.db2.gz XJYPTFWZHVTSDQ-SFTDATJTSA-N 0 0 526.294 5.352 1 30 KKEFRN COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc([C@@H]3C=CCCC3)cc2)C(=O)NO)cc1 ZINC000169339225 562860364 /nfs/dbraw/zinc/86/03/64/562860364.db2.gz MEVLEABHOAUFQW-KCWPFWIISA-N 0 0 546.755 5.363 1 30 KKEFRN CCCCCCCCCCCCCCCCOc1c(Br)cc(C(=O)OC)cc1Br ZINC000169340492 562860619 /nfs/dbraw/zinc/86/06/19/562860619.db2.gz CFMGNQMNFSQSCL-UHFFFAOYSA-N 0 0 534.373 8.858 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342504 562861047 /nfs/dbraw/zinc/86/10/47/562861047.db2.gz YRYTYISGHZTXLY-SUUDBTLLSA-N 0 0 534.052 5.471 1 30 KKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@H](O)C23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000169343841 562861268 /nfs/dbraw/zinc/86/12/68/562861268.db2.gz RDOXAQMJPJCGHT-IVTYSHCBSA-N 0 0 518.782 6.734 1 30 KKEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1 ZINC000169344496 562861370 /nfs/dbraw/zinc/86/13/70/562861370.db2.gz WMIQZSQGFJUCSD-GDDXUJBHSA-N 0 0 637.699 5.183 1 30 KKEFRN C=CCOc1cc2oc3cc(OCC=C)c(OC)c(CC=C(C)C)c3c(=O)c2c(OC)c1CC=C(C)C ZINC000169345087 562861488 /nfs/dbraw/zinc/86/14/88/562861488.db2.gz FRSYJZKQEBGTHT-UHFFFAOYSA-N 0 0 504.623 7.110 1 30 KKEFRN CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C=O)[C@@H](OC(=O)/C=C\c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000169345230 562861554 /nfs/dbraw/zinc/86/15/54/562861554.db2.gz TVCRERGFRIZKBQ-DHLMJXRHSA-N 0 0 722.963 8.389 1 30 KKEFRN C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2CC1(C)C ZINC000169345628 562861644 /nfs/dbraw/zinc/86/16/44/562861644.db2.gz RNGVHSVFPINIAC-QPBHYHGISA-N 0 0 700.957 8.042 1 30 KKEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccs3)[C@H](OC(=O)c3cccs3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000169346709 562861855 /nfs/dbraw/zinc/86/18/55/562861855.db2.gz MPSSMPHTCHRSBZ-NABSPOIRSA-N 0 0 552.714 6.620 1 30 KKEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]34C)[C@@H]2C1 ZINC000169349371 562862468 /nfs/dbraw/zinc/86/24/68/562862468.db2.gz RQMGPIZRCLARIR-YCUVPHTGSA-N 0 0 581.838 6.804 1 30 KKEFRN C[C@@H](NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)(C)C)C1=O)c1ccccc1 ZINC000169349429 562862517 /nfs/dbraw/zinc/86/25/17/562862517.db2.gz PPGGNZSFJSHNAB-NHRFMIRVSA-N 0 0 691.588 9.217 1 30 KKEFRN CCCCCCCCCCn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21 ZINC000169351946 562863030 /nfs/dbraw/zinc/86/30/30/562863030.db2.gz AWGMESHVASXKCK-UHFFFAOYSA-N 0 0 585.557 6.142 1 30 KKEFRN 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N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)c(Cl)c3)n2)c(C#N)c1-c1ccc(O)cc1 ZINC000473136900 562901132 /nfs/dbraw/zinc/90/11/32/562901132.db2.gz UWZHITOOFCYNKZ-UHFFFAOYSA-N 0 0 510.431 6.502 1 30 KKEFRN CCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473146065 562901355 /nfs/dbraw/zinc/90/13/55/562901355.db2.gz CKQWQGFEWVJDBW-UNBINKRHSA-N 0 0 594.841 5.283 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2cccc(Br)c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1 ZINC000473147440 562901416 /nfs/dbraw/zinc/90/14/16/562901416.db2.gz FCIKYMFXJBOMNQ-JOWSBRCASA-N 0 0 613.468 5.153 1 30 KKEFRN CCCCCCCCCCNC(=O)CN1c2cc(C(=O)OC(C)(C)C)ccc2C(C)=N[C@H](CC(C)C)C1=O ZINC000473147460 562901421 /nfs/dbraw/zinc/90/14/21/562901421.db2.gz FNCXSSUJWFWVNP-AREMUKBSSA-N 0 0 527.750 6.469 1 30 KKEFRN CC1=C(C)C(=O)C(CC[C@@](C)(O)C(=O)NCCCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)=C(C)C1=O ZINC000473147723 562901449 /nfs/dbraw/zinc/90/14/49/562901449.db2.gz FXEYTPWNQQBCAD-PGUFJCEWSA-N 0 0 608.223 6.394 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c(OC)c2)cc1 ZINC000473150006 562901550 /nfs/dbraw/zinc/90/15/50/562901550.db2.gz KYATYOKNIJSZRH-LQIBPGRFSA-N 0 0 599.043 5.053 1 30 KKEFRN COc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1 ZINC000473151549 562901673 /nfs/dbraw/zinc/90/16/73/562901673.db2.gz QEXBWZIENLXNFQ-ZVSIBQGLSA-N 0 0 647.913 5.807 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1OC ZINC000473153254 562901949 /nfs/dbraw/zinc/90/19/49/562901949.db2.gz ZMTJLYIDHIRWDR-LUZURFALSA-N 0 0 673.520 5.171 1 30 KKEFRN CCCc1cnc(N)c(CN=C(NC(=O)c2ccc(Cl)cc2)Nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)n1 ZINC000473154356 562902142 /nfs/dbraw/zinc/90/21/42/562902142.db2.gz GOCHRDPQCUPVEC-UHFFFAOYSA-N 0 0 618.141 7.041 1 30 KKEFRN CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN(C(=O)OCc2ccccc2)[C@H]1Cc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1)c1ccccn1 ZINC000473158340 562902577 /nfs/dbraw/zinc/90/25/77/562902577.db2.gz 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COCCOCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c(O)c12 ZINC000473243898 562904800 /nfs/dbraw/zinc/90/48/00/562904800.db2.gz FFJWWYMAMXKLKF-CNPONWOASA-N 0 0 764.913 6.493 1 30 KKEFRN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1CCN(C)CC1)C(=O)C(=O)C3C(C)C)c(C=NN1CCN(C)CC1)c(O)c(O)c2C(C)C ZINC000473243996 562904832 /nfs/dbraw/zinc/90/48/32/562904832.db2.gz HLYFXTVNUYKAOJ-RWFFLGESSA-N 0 0 712.892 5.475 1 30 KKEFRN C=CCNC=C1c2c(O)c(-c3c(C)cc4c(c3O)C(=CNCC=C)C(=O)C(=O)C4C(C)C)c(C)cc2C(C(C)C)C(=O)C1=O ZINC000473244363 562904841 /nfs/dbraw/zinc/90/48/41/562904841.db2.gz JISCEONTWORJHR-MPKYGIEOSA-N 0 0 596.724 6.630 1 30 KKEFRN O=S(=O)(c1ccc(C2C=C3C(=Nc4ccc(OCc5ccccc5)c(Cl)c4)NC=N[C@@H]3S2)cc1)N1CCOCC1 ZINC000474609654 562905595 /nfs/dbraw/zinc/90/55/95/562905595.db2.gz SBLVRPLGGUNEMO-FUFSCUOVSA-N 0 0 595.146 5.332 1 30 KKEFRN Fc1cccc(COc2ccc(N=C3NC=N[C@@H]4SC(c5cccc(N6CCOCC6)c5)C=C34)cc2Cl)c1 ZINC000474609734 562905649 /nfs/dbraw/zinc/90/56/49/562905649.db2.gz UCOUUTMSCCZBSO-PWUYWRBVSA-N 0 0 549.071 6.286 1 30 KKEFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4csc(-c5ccc(C#N)cc5)n4)o3)nc2s1 ZINC000653680385 562906294 /nfs/dbraw/zinc/90/62/94/562906294.db2.gz FJAUMTRBBJHIKT-UHFFFAOYSA-N 0 0 515.576 5.795 1 30 KKEFRN CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653693412 562906877 /nfs/dbraw/zinc/90/68/77/562906877.db2.gz DFXRNQLHOUWLNW-UHFFFAOYSA-N 0 0 622.103 7.212 1 30 KKEFRN CCOC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653693476 562906884 /nfs/dbraw/zinc/90/68/84/562906884.db2.gz ZABYRPJDECIZCI-UHFFFAOYSA-N 0 0 602.116 7.175 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(-c5ccccc5)cc4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653699947 562907300 /nfs/dbraw/zinc/90/73/00/562907300.db2.gz VFOMCVGKENJGNM-ASEKRTETSA-N 0 0 689.985 9.996 1 30 KKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)c1 ZINC000653706681 562907847 /nfs/dbraw/zinc/90/78/47/562907847.db2.gz BYQNLKGHLFHBFG-HSZRJFAPSA-N 0 0 502.610 7.456 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O ZINC000653716262 562908535 /nfs/dbraw/zinc/90/85/35/562908535.db2.gz ILBSAFMILPKKJD-IDNFMCKDSA-N 0 0 504.623 6.736 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc([N+](=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653727965 562909295 /nfs/dbraw/zinc/90/92/95/562909295.db2.gz BLLLQNRCKLBKKE-AFFVHCJZSA-N 0 0 545.808 9.238 1 30 KKEFRN C/C=C(\C)CO[C@@H]1CC2=C3C(=C[C@@](C)([C@H](O)C4=C5C(=O)C=C(C)[C@@H]5[C@H]5OC(=O)[C@H](C)[C@@H]5[C@H](OC/C(C)=C/C)C4)[C@@H]3[C@H]3OC(=O)[C@H](C)[C@@H]31)OC2=O ZINC000653732483 562909506 /nfs/dbraw/zinc/90/95/06/562909506.db2.gz CJTHXJVHTICQLU-CAMZPUQGSA-N 0 0 688.814 5.028 1 30 KKEFRN CC[C@]1(OC(=O)CCC/N=C(/Cc2ccc(OC)cc2)NS(=O)(=O)c2ccc(C)cc2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000653733767 562909576 /nfs/dbraw/zinc/90/95/76/562909576.db2.gz MKDQTZLBSVHGHV-FAIXQHPJSA-N 0 0 734.831 5.347 1 30 KKEFRN COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)c3ccccc23)cc1 ZINC000653737612 562909822 /nfs/dbraw/zinc/90/98/22/562909822.db2.gz JZXHSQNPBGSUGD-UHFFFAOYSA-N 0 0 500.562 6.488 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)/C(=N/OCc3cn(-c4cccc([N+](=O)[O-])c4)nn3)CC[C@]12C ZINC000653738037 562909903 /nfs/dbraw/zinc/90/99/03/562909903.db2.gz DEOPDRPHRXGTAP-DKSTYDGESA-N 0 0 659.916 9.851 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)/C(=C/c3ccc(OCc4cn(-c5ccccc5)nn4)cc3)C[C@]12C ZINC000653744980 562910285 /nfs/dbraw/zinc/91/02/85/562910285.db2.gz KODWREWBMUVLRL-HNFQGKSSSA-N 0 0 704.012 11.212 1 30 KKEFRN C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@@H](OC(C)=O)C[C@H]21)[C@@H](OC(=O)CCC)O[C@@H]3OC(C)=O ZINC000653746687 562910445 /nfs/dbraw/zinc/91/04/45/562910445.db2.gz MIRPWOBFAVAEGT-WPWGRMTJSA-N 0 0 518.647 5.023 1 30 KKEFRN CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 ZINC000653762828 562911517 /nfs/dbraw/zinc/91/15/17/562911517.db2.gz PDPXGZWBXZTTKN-XXJPWZBZSA-N 0 0 565.755 5.233 1 30 KKEFRN CCc1cc2c(cc1C1=CCN(C(=O)C3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653765507 562911583 /nfs/dbraw/zinc/91/15/83/562911583.db2.gz BTNPTMBSLGUHRO-UHFFFAOYSA-N 0 0 507.634 5.515 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)Nc3ccccc3)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 ZINC000653779565 562912046 /nfs/dbraw/zinc/91/20/46/562912046.db2.gz AHMIIAAIVCDGHI-KVOWTBODSA-N 0 0 603.888 9.824 1 30 KKEFRN CCCCCCCC[C@@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC ZINC000653781557 562912160 /nfs/dbraw/zinc/91/21/60/562912160.db2.gz FOGSEBPWXVDQJT-DPZBCOQUSA-N 0 0 515.801 6.837 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NO)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 ZINC000653784776 562912277 /nfs/dbraw/zinc/91/22/77/562912277.db2.gz ANDNOSPVUURNLX-BWXYOZBYSA-N 0 0 513.763 7.081 1 30 KKEFRN COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccccn2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]21 ZINC000653798223 562913225 /nfs/dbraw/zinc/91/32/25/562913225.db2.gz DSPPTWBRWLDJTP-RDUVXYSYSA-N 0 0 557.819 8.475 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)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 ZINC000653804900 562913590 /nfs/dbraw/zinc/91/35/90/562913590.db2.gz IXAMOUKNCLAING-SSVRXCMJSA-N 0 0 543.836 8.530 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccccc2)ccc1O ZINC000653808740 562913774 /nfs/dbraw/zinc/91/37/74/562913774.db2.gz IWMUBUPEXVXFPN-YBQZIMEHSA-N 0 0 587.697 7.916 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000653811023 562913852 /nfs/dbraw/zinc/91/38/52/562913852.db2.gz YBWKJGZAVIPSML-ZAMWOHFISA-N 0 0 632.694 7.824 1 30 KKEFRN O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000653813171 562913922 /nfs/dbraw/zinc/91/39/22/562913922.db2.gz LNXWJYSEZSYZJQ-UHFFFAOYSA-N 0 0 621.900 7.731 1 30 KKEFRN C[C@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000653819843 562914079 /nfs/dbraw/zinc/91/40/79/562914079.db2.gz MAJCKIVCRJTBOP-KRWDZBQOSA-N 0 0 516.385 6.096 1 30 KKEFRN CO[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000653813306 562913954 /nfs/dbraw/zinc/91/39/54/562913954.db2.gz MDNBGABATBOAOY-YBAOVTMCSA-N 0 0 573.734 5.489 1 30 KKEFRN C[C@](O)(CSc1ccccc1OC(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653819852 562914086 /nfs/dbraw/zinc/91/40/86/562914086.db2.gz NOXSYTOECXURTK-INIZCTEOSA-N 0 0 507.374 6.105 1 30 KKEFRN C[C@@](O)(CSc1ccccc1OC(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000653819853 562914096 /nfs/dbraw/zinc/91/40/96/562914096.db2.gz NOXSYTOECXURTK-MRXNPFEDSA-N 0 0 507.374 6.105 1 30 KKEFRN C[C@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000653822717 562914207 /nfs/dbraw/zinc/91/42/07/562914207.db2.gz ZINANPBTYXTOHR-INIZCTEOSA-N 0 0 536.372 6.133 1 30 KKEFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(CC(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1 ZINC000653825319 562914383 /nfs/dbraw/zinc/91/43/83/562914383.db2.gz XXNLGEQPVDKVAF-SANMLTNESA-N 0 0 648.539 5.865 1 30 KKEFRN C[C@](O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F ZINC000653825406 562914386 /nfs/dbraw/zinc/91/43/86/562914386.db2.gz OAQHPGPYCRQMDN-KRWDZBQOSA-N 0 0 500.317 5.383 1 30 KKEFRN COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(Br)cc(CCC#N)cc1OC ZINC000653827926 562914463 /nfs/dbraw/zinc/91/44/63/562914463.db2.gz NBWPQXQQAYEBHM-UHFFFAOYSA-N 0 0 521.371 5.690 1 30 KKEFRN CO/N=C(\Cl)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc3c(OC)noc3c(C)c2)cc(C)c1OC ZINC000653835835 562914694 /nfs/dbraw/zinc/91/46/94/562914694.db2.gz CZOFYNOJNARIIL-KZLGDZGRSA-N 0 0 525.005 6.155 1 30 KKEFRN COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc43)cc2)cc1OC ZINC000653835880 562914706 /nfs/dbraw/zinc/91/47/06/562914706.db2.gz UELXDXUOBOULEV-CXUHLZMHSA-N 0 0 547.611 6.971 1 30 KKEFRN CCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000653843472 562915003 /nfs/dbraw/zinc/91/50/03/562915003.db2.gz AWSCRJJKZKBVQD-UHFFFAOYSA-N 0 0 670.352 6.141 1 30 KKEFRN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1 ZINC000653849896 562915387 /nfs/dbraw/zinc/91/53/87/562915387.db2.gz NZEXPHBERKYVNU-UQNWOCKMSA-N 0 0 593.636 5.746 1 30 KKEFRN COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCCOc3cc(=O)oc4ccccc34)nn2)c(OC)c1 ZINC000653849931 562915446 /nfs/dbraw/zinc/91/54/46/562915446.db2.gz YALTWPSWGYBBGU-GEUXYWKZSA-N 0 0 593.636 5.746 1 30 KKEFRN Clc1cccc(-n2c3ncnc(N=NCc4ccccc4)c3c(-c3ccccc3)c2-c2ccccc2)c1 ZINC000653851516 562915553 /nfs/dbraw/zinc/91/55/53/562915553.db2.gz AWQPMQLOJZMSJM-JEPNHJGPSA-N 0 0 500.005 7.854 1 30 KKEFRN COc1ccc(CN=Nc2ncnc3c2c(-c2ccccc2)c(-c2ccccc2)n3-c2cccc(Cl)c2)cc1 ZINC000653851594 562915591 /nfs/dbraw/zinc/91/55/91/562915591.db2.gz YVMGURPMTRHJJV-ZSNJKBEMSA-N 0 0 530.031 7.863 1 30 KKEFRN COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)c1 ZINC000653852967 562915638 /nfs/dbraw/zinc/91/56/38/562915638.db2.gz YCVJEEULNCIGDA-IFQMDVHZSA-N 0 0 579.609 5.355 1 30 KKEFRN O[C@@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653859566 562915920 /nfs/dbraw/zinc/91/59/20/562915920.db2.gz GKYRYJNTQDILDD-GOTSBHOMSA-N 0 0 565.432 6.756 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccccc1Cl ZINC000653861053 562915950 /nfs/dbraw/zinc/91/59/50/562915950.db2.gz HSCDFCZTCRDCRQ-FABQOPTDSA-N 0 0 590.511 6.201 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000653861607 562916013 /nfs/dbraw/zinc/91/60/13/562916013.db2.gz ALIRWUVFVCMRGG-UHFFFAOYSA-N 0 0 631.780 5.328 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc(Cl)cc1 ZINC000653863984 562916099 /nfs/dbraw/zinc/91/60/99/562916099.db2.gz WNKFVFUSUQOQSY-FABQOPTDSA-N 0 0 590.511 6.201 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F ZINC000653871518 562916415 /nfs/dbraw/zinc/91/64/15/562916415.db2.gz GKYRYJNTQDILDD-PKTZIBPZSA-N 0 0 565.432 6.756 1 30 KKEFRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\COC(=O)c3coc(-c4ccccc4C(F)(F)F)c3)CC[C@@H]12 ZINC000653882232 562916809 /nfs/dbraw/zinc/91/68/09/562916809.db2.gz BBKJBGPBEGHXTJ-YAWMWWFZSA-N 0 0 502.485 5.878 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1 ZINC000653883209 562916920 /nfs/dbraw/zinc/91/69/20/562916920.db2.gz ZVZLLNBVDWFKII-AQLQTECXSA-N 0 0 603.085 5.516 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccc(C(=O)/C=C/c7ccc(F)c(F)c7)cc6)nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653891148 562917211 /nfs/dbraw/zinc/91/72/11/562917211.db2.gz MJLRKCBAMUVSSY-QZVMAMLUSA-N 0 0 669.769 7.475 1 30 KKEFRN CCCCCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 ZINC000653899310 562917465 /nfs/dbraw/zinc/91/74/65/562917465.db2.gz SVXHPSBRYURYOU-YTTGMZPUSA-N 0 0 543.752 6.358 1 30 KKEFRN Cc1csc(C[C@]2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3c2cccc3F)n1 ZINC000653901693 562917537 /nfs/dbraw/zinc/91/75/37/562917537.db2.gz DHVMIAUSUUVJFV-WIYYLYMNSA-N 0 0 520.470 5.761 1 30 KKEFRN CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1ccc(C#CCCCOc3ccc(C[C@H]([NH3+])C(=O)[O-])cc3)c3ccccc13)c2SCCCO ZINC000653915641 562917833 /nfs/dbraw/zinc/91/78/33/562917833.db2.gz LBYOYODWKQFCFL-UMSFTDKQSA-N 0 0 680.871 5.775 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000084601985 565122511 /nfs/dbraw/zinc/12/25/11/565122511.db2.gz DPSHFDIHUAPDMN-MNAUBHHSSA-N 0 0 644.890 6.533 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCc4cccc(c4)C4(CCCC4)[C@@H]4c5cc6cc(ccc6cc5C=C[C@H]4O)C[C@]13C1CCCCC1)[C@]2(O)OC ZINC000085546197 565141275 /nfs/dbraw/zinc/14/12/75/565141275.db2.gz KJWLSSMZELMACM-CFEQCMMJSA-N 0 0 672.906 7.967 1 30 biogenic,in-vitro KKEFRN C=C(/C=C/C=C(/CO)[C@H]1CC[C@]2([C@@H]1O)[C@H](CCCO)C1=C(C)C(=O)Cc3cccc(C(N)N)c3CC#C[C@H]1C[C@@]2(C)O)CCC=C(C)C ZINC000085567107 565141808 /nfs/dbraw/zinc/14/18/08/565141808.db2.gz RZBVSXXXSWBMJV-JISWDMTHSA-N 0 0 656.908 5.285 1 30 biogenic,in-vitro KKEFRN COc1ccc2cc1OCc1ccc3c(ccc(O)c3CC#CO[C@@H](C[C@@H]3CC(=O)C=C[C@H]3CCCCc3cccc(O)c3)CC(=O)CC2)c1 ZINC000085596036 565154107 /nfs/dbraw/zinc/15/41/07/565154107.db2.gz AUCSKOXUWJPOHV-JGNCCGPDSA-N 0 0 672.818 8.680 1 30 biogenic,in-vitro KKEFRN CCNc1cccc(CCCCCCC[C@H]2CC(=O)CCc3ccc(OC)c(c3)OCc3ccc4c(ccc(O)c4CC#CO2)c3)c1 ZINC000085596085 565154669 /nfs/dbraw/zinc/15/46/69/565154669.db2.gz IHRSLTHIYBHHQW-BHVANESWSA-N 0 0 633.829 8.942 1 30 biogenic,in-vitro KKEFRN CC[C@]12C#CC[C@@H]([C@H](O)CCc3ccc(O)c(O[C@H](CO)C[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)[C@@H](O)[C@H](CCC1)CC2 ZINC000085631908 565165964 /nfs/dbraw/zinc/16/59/64/565165964.db2.gz QXCYLUUXGZWQQQ-HATXOORZSA-N 0 0 614.807 5.294 1 30 biogenic,in-vitro KKEFRN C[C@H](Cc1ccccc1)[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631924 565165980 /nfs/dbraw/zinc/16/59/80/565165980.db2.gz OFUGZPIYCGVINP-MLSSKEGMSA-N 0 0 678.894 6.373 1 30 biogenic,in-vitro KKEFRN C/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CC[C@H]3CC[C@@H]4CC(=O)C[C@H]3[C@@H]42)OC1=O ZINC000150344642 565201447 /nfs/dbraw/zinc/20/14/47/565201447.db2.gz BUTLALRVMIWSAK-MWOHZDHTSA-N 0 0 624.730 5.015 1 30 biogenic,in-vitro KKEFRN CCOC(=O)[C@@H]1C(c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150345632 571460036 /nfs/dbraw/zinc/46/00/36/571460036.db2.gz VADLDXMTZVOQGZ-NKPGLDSYSA-N 0 0 774.392 6.473 2 30 KKEFRN CCCCCCCC/C=C\CCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165299 571759886 /nfs/dbraw/zinc/75/98/86/571759886.db2.gz KJUNGQXFZYMUOH-FKWLWHCOSA-O 0 0 506.685 6.365 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165372 571760245 /nfs/dbraw/zinc/76/02/45/571760245.db2.gz XHNHVLOJRORARF-RASRKNKNSA-N 0 0 535.703 6.581 1 30 endogenous,in-man KKEFRN CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000059721088 571770910 /nfs/dbraw/zinc/77/09/10/571770910.db2.gz KCFAADIKGBVBFW-XXHCYZOKSA-N 0 0 568.718 6.617 1 30 endogenous,in-man KKEFRN CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C ZINC000085973980 571792933 /nfs/dbraw/zinc/79/29/33/571792933.db2.gz DSSJLYAIYPLGLX-RRDZEVDBSA-N 0 0 584.885 10.405 1 30 endogenous,in-man KKEFRN 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572.743 5.378 1 30 KKEFRN C=CCCCCCCCCN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C(=O)OCCC=C ZINC000026146113 561767143 /nfs/dbraw/zinc/76/71/43/561767143.db2.gz NPUZVFNRPRNNSK-PBIKNJLJSA-N 0 0 572.743 5.378 1 30 KKEFRN CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1 ZINC000026263054 561775832 /nfs/dbraw/zinc/77/58/32/561775832.db2.gz AUMYXTAXBSCUHF-QHCPKHFHSA-N 0 0 531.468 7.208 1 30 KKEFRN COc1cccc(/C=C/C(=O)c2ccc(OCCCCOc3ccc(C(=O)/C=C/c4cccc(OC)c4)cc3)cc2)c1 ZINC000026266765 561776342 /nfs/dbraw/zinc/77/63/42/561776342.db2.gz CVLVOJFKEIPYKC-XHQRYOPUSA-N 0 0 562.662 7.734 1 30 KKEFRN Cc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@H](O)C(F)(F)F)c2)c1 ZINC000026265948 561776364 /nfs/dbraw/zinc/77/63/64/561776364.db2.gz RJFQDJXPOVZIQX-QHCPKHFHSA-N 0 0 531.468 7.262 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(F)(F)F ZINC000026268951 561776786 /nfs/dbraw/zinc/77/67/86/561776786.db2.gz LPKJXADKMWYYEC-MHZLTWQESA-N 0 0 579.512 8.312 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F ZINC000026273856 561777767 /nfs/dbraw/zinc/77/77/67/561777767.db2.gz OFAIRANJAQCWOZ-FQEVSTJZSA-N 0 0 572.304 7.952 1 30 KKEFRN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(Cc2ccc(N=C3N(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)cc2)cc1 ZINC000026387342 561784822 /nfs/dbraw/zinc/78/48/22/561784822.db2.gz YXAVQUHKOBGBAP-UHFFFAOYSA-N 0 0 734.895 8.228 1 30 KKEFRN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(Nc2ccc(N=C3N(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)cc2)cc1 ZINC000026389691 561785438 /nfs/dbraw/zinc/78/54/38/561785438.db2.gz AVVQXOHHXDDFSF-UHFFFAOYSA-N 0 0 735.883 8.381 1 30 KKEFRN N#Cc1ccc2c(c1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000026399636 561787874 /nfs/dbraw/zinc/78/78/74/561787874.db2.gz WYOFZOURKQKLTO-QTYPKTMWSA-N 0 0 523.552 5.267 1 30 KKEFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCCCOc1ccc(C#N)cc1 ZINC000026566786 561797213 /nfs/dbraw/zinc/79/72/13/561797213.db2.gz XZJUOKCCPBELOU-FQLXRVMXSA-N 0 0 541.692 6.656 1 30 KKEFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C#N)cc1 ZINC000026566782 561797301 /nfs/dbraw/zinc/79/73/01/561797301.db2.gz XZJUOKCCPBELOU-VMPREFPWSA-N 0 0 541.692 6.656 1 30 KKEFRN C=C1N=C(c2ccccc2)C(C(=O)OC[C@@H](OC)c2ccccc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576727 561800604 /nfs/dbraw/zinc/80/06/04/561800604.db2.gz CKUOMENNSDBZLX-JPLOQKFPSA-N 0 0 521.613 6.277 1 30 KKEFRN CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC[C@@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)cc1 ZINC000026578897 561803957 /nfs/dbraw/zinc/80/39/57/561803957.db2.gz SAJDFWWOBZTXQE-YZQNKLOKSA-N 0 0 592.746 8.523 1 30 KKEFRN O=C(C[C@@H](CCCC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO ZINC000026661263 561810350 /nfs/dbraw/zinc/81/03/50/561810350.db2.gz VFZUGYPXLGNLTO-SXOMAYOGSA-N 0 0 513.723 5.063 1 30 KKEFRN O=C(CN(C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCc2ccccc21)NO ZINC000026674418 561813531 /nfs/dbraw/zinc/81/35/31/561813531.db2.gz HJASPQSKQSRTLC-MGBGTMOVSA-N 0 0 606.723 6.357 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C ZINC000026828739 561822494 /nfs/dbraw/zinc/82/24/94/561822494.db2.gz NLOAQXKIIGTTRE-LHVCSLNDSA-N 0 0 514.747 6.411 3 30 KKEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Sc2nccn2C)c(Br)c1 ZINC000026829397 561822612 /nfs/dbraw/zinc/82/26/12/561822612.db2.gz PIJBNYBVOJKCCA-UHFFFAOYSA-N 0 0 609.550 5.607 1 30 KKEFRN CC(=O)O[C@@H](C[C@@H](C)C(=O)CC[C@@]1(C)C(=O)C=C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@H]1OC1(C)C ZINC000026835559 561824240 /nfs/dbraw/zinc/82/42/40/561824240.db2.gz VBHJDRFDDJMSAD-VUWRITAYSA-N 0 0 528.730 6.044 1 30 KKEFRN CCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000026953614 561829068 /nfs/dbraw/zinc/82/90/68/561829068.db2.gz JOOSDCJBEPKADP-IOWSJCHKSA-N 0 0 567.730 6.124 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCCC(C)(C)O)CC[C@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O ZINC000026966502 561830041 /nfs/dbraw/zinc/83/00/41/561830041.db2.gz YTVVGNGEXHJQTL-ROFIGZABSA-N 0 0 576.859 6.004 1 30 KKEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO ZINC000026968317 561830221 /nfs/dbraw/zinc/83/02/21/561830221.db2.gz QESYNYYOSNECPA-VJGNERBWSA-N 0 0 522.686 5.241 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)C(=O)OC)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 ZINC000027103742 561839458 /nfs/dbraw/zinc/83/94/58/561839458.db2.gz JPTHAYNSNWELKD-OQZHQBHKSA-N 0 0 581.882 7.917 1 30 KKEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@@H](C)S(C)(=O)=O)c2ccccc2)CC1 ZINC000027109855 561841239 /nfs/dbraw/zinc/84/12/39/561841239.db2.gz YGEMLJZSHJRCLM-ZEQKJWHPSA-N 0 0 557.713 5.181 1 30 KKEFRN COc1cc(CNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@H]4CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3C2)ccc1O ZINC000027202239 561845361 /nfs/dbraw/zinc/84/53/61/561845361.db2.gz RUZGRHYMZMZUEN-HCYYYGIASA-N 0 0 591.833 6.969 1 30 KKEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000027207186 561846100 /nfs/dbraw/zinc/84/61/00/561846100.db2.gz XVAFSAZVQOMCJD-YDPTYEFTSA-N 0 0 656.909 5.188 1 30 KKEFRN C=CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C ZINC000027207610 561846178 /nfs/dbraw/zinc/84/61/78/561846178.db2.gz QCRXTYWENHEHMM-YRCZKMHPSA-N 0 0 668.920 5.498 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1 ZINC000027310730 561850600 /nfs/dbraw/zinc/85/06/00/561850600.db2.gz XHIISTKHRQWJJN-VWLOTQADSA-N 0 0 548.828 5.251 1 30 KKEFRN Cn1cncc1[C@@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(-c2ccccc2Cl)c1 ZINC000027317450 561851950 /nfs/dbraw/zinc/85/19/50/561851950.db2.gz ZAUBGERWKXAZHI-HKBQPEDESA-N 0 0 630.026 7.054 1 30 KKEFRN Cn1cncc1[C@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1 ZINC000027319368 561852307 /nfs/dbraw/zinc/85/23/07/561852307.db2.gz PTNBPPZVBINDKZ-RUZDIDTESA-N 0 0 598.379 5.496 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]1C(=O)C=C3[C@@]4(C)C=C(C(N)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000027426502 561858517 /nfs/dbraw/zinc/85/85/17/561858517.db2.gz WUVWGSIEOCHFSJ-HMHLFIJCSA-N 0 0 523.714 5.341 1 30 KKEFRN C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc2c(c1)Cc1ccccc1-2)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000027653164 561876954 /nfs/dbraw/zinc/87/69/54/561876954.db2.gz FLMHRETZLINTLJ-PCFFTZKOSA-N 0 0 555.719 5.501 1 30 KKEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1 ZINC000027721785 561880608 /nfs/dbraw/zinc/88/06/08/561880608.db2.gz SNRKJXLQZIPUCF-NRFANRHFSA-N 0 0 521.857 5.415 1 30 KKEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000027862009 561887097 /nfs/dbraw/zinc/88/70/97/561887097.db2.gz DNRNTTDVQRLAPY-DPWLMQNNSA-N 0 0 722.315 7.658 1 30 KKEFRN C=CCOC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1 ZINC000028002376 561894954 /nfs/dbraw/zinc/89/49/54/561894954.db2.gz RFGNDCUXXPPEAD-NSOVKSMOSA-N 0 0 597.803 5.591 1 30 KKEFRN CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCCOCCOCC1 ZINC000028126043 561904977 /nfs/dbraw/zinc/90/49/77/561904977.db2.gz HBFLTOMPSWKWMR-RMKNXTFCSA-N 0 0 686.209 6.341 1 30 KKEFRN CCCCCC/N=C/C1=Cc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028229714 561908863 /nfs/dbraw/zinc/90/88/63/561908863.db2.gz NJVFMSLUUXEVHG-QBKNECBYSA-N 0 0 509.599 5.410 1 30 KKEFRN COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCc3ccc4c(OC(C)=O)ccc(OC(C)=O)c4c3)[C@@]3(CO3)CC[C@H]12 ZINC000028257544 561911749 /nfs/dbraw/zinc/91/17/49/561911749.db2.gz GZIPUTSUCRIHBV-GIZKMGTNSA-N 0 0 522.638 5.788 1 30 KKEFRN CC[C@H](C)CNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc21)Cc1cccc2ccccc21 ZINC000028258326 561911912 /nfs/dbraw/zinc/91/19/12/561911912.db2.gz FYFNTNIHCKLXIV-RROKIYDDSA-N 0 0 732.966 5.853 1 30 KKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1 ZINC000028334908 561913210 /nfs/dbraw/zinc/91/32/10/561913210.db2.gz XQQYSNIMBGWIEC-UHFFFAOYSA-N 0 0 501.747 8.105 1 30 KKEFRN COC(=O)c1ccc(CO[C@@H](c2cncn2C)c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)nc1 ZINC000028336710 561913480 /nfs/dbraw/zinc/91/34/80/561913480.db2.gz DZXNOBGIMAGUSX-RUZDIDTESA-N 0 0 506.484 5.465 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337457 561913597 /nfs/dbraw/zinc/91/35/97/561913597.db2.gz MPFBNFPGALIGPP-FUFSCUOVSA-N 0 0 572.591 5.512 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CC[C@@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028348061 561915166 /nfs/dbraw/zinc/91/51/66/561915166.db2.gz CLEXPFRKZBZIKK-QDPGVEIFSA-N 0 0 558.564 5.121 1 30 KKEFRN COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC ZINC000028347795 561915206 /nfs/dbraw/zinc/91/52/06/561915206.db2.gz UIJTVLDYMXSMIP-LJAQVGFWSA-N 0 0 700.924 5.571 1 30 KKEFRN CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Cc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1 ZINC000028351794 561915712 /nfs/dbraw/zinc/91/57/12/561915712.db2.gz CUJAIIHOMNKWBB-UHFFFAOYSA-N 0 0 568.445 7.229 1 30 KKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(NC[C@@H]2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353262 561915966 /nfs/dbraw/zinc/91/59/66/561915966.db2.gz ZYGWLFYJQXFHHX-AFJIDDCJSA-N 0 0 572.591 5.999 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(NC[C@@H]2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353256 561915976 /nfs/dbraw/zinc/91/59/76/561915976.db2.gz ZYGWLFYJQXFHHX-WRONEBCDSA-N 0 0 572.591 5.999 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028368764 561917952 /nfs/dbraw/zinc/91/79/52/561917952.db2.gz AYSSFOPFBREXGJ-HOISVVJDSA-N 0 0 512.775 7.137 1 30 KKEFRN CCS(=O)(=O)N1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028460922 561925127 /nfs/dbraw/zinc/92/51/27/561925127.db2.gz WFVZFFRTFPTZNM-UHFFFAOYSA-N 0 0 574.600 6.236 1 30 KKEFRN Cc1nnc(CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)n1Cc1ccc(C#N)cc1 ZINC000028564600 561935729 /nfs/dbraw/zinc/93/57/29/561935729.db2.gz FLBYMAWUXCWVAF-UHFFFAOYSA-N 0 0 508.532 5.176 1 30 KKEFRN N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2cc3ccccc3o2)cc1 ZINC000028567503 561936648 /nfs/dbraw/zinc/93/66/48/561936648.db2.gz UTKUPTTVIYDTLT-UHFFFAOYSA-N 0 0 540.421 5.592 1 30 KKEFRN CO/N=C(/C)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1 ZINC000028570719 561939010 /nfs/dbraw/zinc/93/90/10/561939010.db2.gz ZYXOHIFOHNDXGD-VOKJVERTSA-N 0 0 540.508 5.597 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](COC(=O)[C@H]1Cc3ccccc3CN1Cc1ccccc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569738 561938297 /nfs/dbraw/zinc/93/82/97/561938297.db2.gz BAGRRFKRGKKYNS-CBACHQCFSA-N 0 0 714.863 5.663 1 30 KKEFRN Cc1nn(C)c(Oc2cc(C)cc(C)c2)c1/C=N\OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 ZINC000028647263 561945418 /nfs/dbraw/zinc/94/54/18/561945418.db2.gz RQLDICJKTCMXDY-CNCDYAKUSA-N 0 0 547.562 5.928 1 30 KKEFRN CC1(C)O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7cc8c(cc7c6C[C@@H]5CC[C@@]4(O)C2=CC(=O)[C@@H]1O3)C[C@H]1C8=CC(C)(C)OC1(C)C ZINC000028645889 561944611 /nfs/dbraw/zinc/94/46/11/561944611.db2.gz YAGQIZPAJNEIKG-JHMFTDMYSA-N 0 0 583.769 6.465 1 30 KKEFRN O=C1N[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1C1CCOCC1 ZINC000028570908 561939168 /nfs/dbraw/zinc/93/91/68/561939168.db2.gz FCCNSXPJGYKSAJ-JOCHJYFZSA-N 0 0 520.445 5.480 1 30 KKEFRN C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000028707838 561950347 /nfs/dbraw/zinc/95/03/47/561950347.db2.gz XMEUKTYTXDDOSY-OAQYLSRUSA-N 0 0 567.571 6.004 1 30 KKEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650083 561945873 /nfs/dbraw/zinc/94/58/73/561945873.db2.gz BVDOTXATIARCJK-ZQIDGUAPSA-N 0 0 592.659 5.732 1 30 KKEFRN C=C(C)[C@]12C[C@@H](C)[C@]3(OCc4ccccc4)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(=O)Cc4ccccc4)=C[C@H]3[C@H]1OCO2 ZINC000028817283 561964653 /nfs/dbraw/zinc/96/46/53/561964653.db2.gz MYHPHCPRFZQRFH-LXBSFRJVSA-N 0 0 584.709 5.278 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3F)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028817997 561965057 /nfs/dbraw/zinc/96/50/57/561965057.db2.gz GZDMTIVTUMOKOV-TUNFDJIRSA-N 0 0 511.637 5.563 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3C(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818022 561965077 /nfs/dbraw/zinc/96/50/77/561965077.db2.gz GGMBHYJNLWEKTL-XEWBGBLESA-N 0 0 561.644 6.443 1 30 KKEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(F)(F)F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818204 561965231 /nfs/dbraw/zinc/96/52/31/561965231.db2.gz VCZBLRUDKGLJSG-ZDRBTZMISA-N 0 0 561.644 6.443 1 30 KKEFRN CCC[NH+]1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2O)CC1 ZINC000028821592 561966449 /nfs/dbraw/zinc/96/64/49/561966449.db2.gz IJBUJUGLLLXHLL-UHFFFAOYSA-N 0 0 621.487 7.104 1 30 KKEFRN CC(=O)N1CCC(C(=O)N2C[C@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@@H](c3ccc(F)cc3C)C2)CC1 ZINC000028824705 561969992 /nfs/dbraw/zinc/96/99/92/561969992.db2.gz BJBXILVBLCBQQY-FTJBHMTQSA-N 0 0 654.627 6.849 1 30 KKEFRN COc1ccc(/C=C/C(C)=O)c(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@@]4(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3C2)c1 ZINC000028863107 561972063 /nfs/dbraw/zinc/97/20/63/561972063.db2.gz KOUPFAFDGDXOAL-BQWQRSSYSA-N 0 0 644.893 8.544 1 30 KKEFRN C=C1[C@@H](OC(C)=O)C[C@H](OC(=O)/C=C/c2ccccc2)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900175 561979750 /nfs/dbraw/zinc/97/97/50/561979750.db2.gz MSRAOWYMVQCSNT-CYUQKVIFSA-N 0 0 692.846 6.713 1 30 KKEFRN C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000028900886 561979830 /nfs/dbraw/zinc/97/98/30/561979830.db2.gz ADTMAXUMXUHSAE-HKPHLGJNSA-N 0 0 564.722 7.303 1 30 KKEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c(=O)c2ccccc2oc1-c1ccccc1 ZINC000028949929 561981080 /nfs/dbraw/zinc/98/10/80/561981080.db2.gz AREYSUDVVBFZLI-VLVUKAIRSA-N 0 0 596.767 8.368 1 30 KKEFRN C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc([P@](C)(=O)OCC)cc3)C[C@@]12C ZINC000028950480 561981363 /nfs/dbraw/zinc/98/13/63/561981363.db2.gz LWYLVQVGWUQBSI-JEXHSIECSA-N 0 0 506.623 6.871 1 30 KKEFRN CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O ZINC000028958062 561983586 /nfs/dbraw/zinc/98/35/86/561983586.db2.gz VXUBRCBAJNNPKV-DNQXCXABSA-N 0 0 639.568 5.957 1 30 KKEFRN Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N(C)C)cc3c2[C@H](C)CNC(=NC(=O)OC(C)C)N2CC[C@H](c3ccncc3)C2)c1 ZINC000028961298 561984205 /nfs/dbraw/zinc/98/42/05/561984205.db2.gz QBFCIBUPOVSOBH-VPUSJEBWSA-N 0 0 656.897 7.358 1 30 KKEFRN C[C@@H](O[C@@H]1CN(C2=CC(=O)N(C)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961907 561984417 /nfs/dbraw/zinc/98/44/17/561984417.db2.gz DGBAJNCOLJSECV-YKAGIRRDSA-N 0 0 516.457 5.765 1 30 KKEFRN CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3C=C(O)NC(=N)N)cc2)cc1 ZINC000029040048 561990381 /nfs/dbraw/zinc/99/03/81/561990381.db2.gz UCWCVUHXRRHJSK-UHFFFAOYSA-N 0 0 520.511 5.636 1 30 KKEFRN CS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)c(Cl)c1 ZINC000029045423 561992479 /nfs/dbraw/zinc/99/24/79/561992479.db2.gz PCUWRGFJGCYISU-UHFFFAOYSA-N 0 0 525.797 5.732 1 30 KKEFRN COc1ccc(OC(=O)N=c2[nH]c3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)cc1 ZINC000029126527 561998656 /nfs/dbraw/zinc/99/86/56/561998656.db2.gz QUNZJWKYGZEDLH-UHFFFAOYSA-N 0 0 620.609 7.761 1 30 KKEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(C)c(Cl)c2)c1C3 ZINC000029126791 561998919 /nfs/dbraw/zinc/99/89/19/561998919.db2.gz JHXRANSHXKNTBB-FXKPFCJFSA-N 0 0 513.981 5.182 1 30 KKEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Cl)cc2Cl)c1C3 ZINC000029127213 561999654 /nfs/dbraw/zinc/99/96/54/561999654.db2.gz XVFYDSLUICKITR-IFXDXNHNSA-N 0 0 534.399 5.527 1 30 KKEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Cl)c(Cl)c2)c1C3 ZINC000029127400 561999813 /nfs/dbraw/zinc/99/98/13/561999813.db2.gz IMTWFIKWPOPMPO-IFXDXNHNSA-N 0 0 534.399 5.527 1 30 KKEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(Cl)n1-c1ccc(C#N)cc1 ZINC000029130160 562002442 /nfs/dbraw/zinc/00/24/42/562002442.db2.gz UEGRFLJIJHRWCC-QGZVFWFLSA-N 0 0 611.061 6.000 1 30 KKEFRN C#CCN1N=C2/C(=C/c3cccc(C(F)(F)F)c3)CS(=O)(=O)C[C@H]2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000029243664 562010420 /nfs/dbraw/zinc/01/04/20/562010420.db2.gz ACLRXYMSLUTYDJ-OKWKAMABSA-N 0 0 512.475 5.198 1 30 KKEFRN C=C(C)[C@H]1C(=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 562010572 /nfs/dbraw/zinc/01/05/72/562010572.db2.gz CJYJOWAZZIYMCZ-SYEMBSTISA-N 0 0 692.941 7.821 1 30 KKEFRN COc1ccc(COc2c(OC)cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC ZINC000029250973 562011241 /nfs/dbraw/zinc/01/12/41/562011241.db2.gz BEMRFGULJPGXCL-CSKARUKUSA-N 0 0 524.566 5.222 1 30 KKEFRN C=C(C)[C@H]1C(=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 562012901 /nfs/dbraw/zinc/01/29/01/562012901.db2.gz CCKVLAJDRSTYTD-TUPNEFAXSA-N 0 0 680.930 7.631 1 30 KKEFRN COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1OC1CCCC1 ZINC000029393578 562018050 /nfs/dbraw/zinc/01/80/50/562018050.db2.gz CSLQYGQMUXSECS-MHZLTWQESA-N 0 0 525.623 5.006 1 30 KKEFRN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)c(OCc2ccccc2)c1 ZINC000029408997 562021292 /nfs/dbraw/zinc/02/12/92/562021292.db2.gz VBFLHDBFFGTNTB-UHFFFAOYSA-N 0 0 511.713 5.510 1 30 KKEFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464851 562023960 /nfs/dbraw/zinc/02/39/60/562023960.db2.gz SXJFWYOKAIEGEZ-SSEXGKCCSA-N 0 0 734.344 8.150 1 30 KKEFRN COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464827 562023967 /nfs/dbraw/zinc/02/39/67/562023967.db2.gz ULAIPSLGMQQQIW-YTTGMZPUSA-N 0 0 745.968 7.349 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464855 562023968 /nfs/dbraw/zinc/02/39/68/562023968.db2.gz ICIOZGCFQLUXKY-HKBQPEDESA-N 0 0 734.344 8.150 1 30 KKEFRN 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@@H](C(=C)C)C7=O)[C@@H](O)[C@@H]1C6=CC(C)(C)OC1(C)C ZINC000029470499 562025374 /nfs/dbraw/zinc/02/53/74/562025374.db2.gz ZRGQUTKIGUGVHA-BTXNTSPRSA-N 0 0 621.862 8.338 1 30 KKEFRN C[C@@H]1C(=O)Nc2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2cncc2CN1Cc1ccccc1 ZINC000029481809 562027461 /nfs/dbraw/zinc/02/74/61/562027461.db2.gz USLBJXXUUBLNQX-JOCHJYFZSA-N 0 0 513.601 6.091 1 30 KKEFRN C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000029555569 562032083 /nfs/dbraw/zinc/03/20/83/562032083.db2.gz HGCDJQSTTNFSJA-TYVKBFTFSA-N 0 0 541.617 8.570 1 30 KKEFRN CSc1ccc(CN2C(=O)N(CCCn3ccnc3)C(=O)[C@@]2(C)c2cccc3ccccc32)cc1C#N ZINC000034790980 562040566 /nfs/dbraw/zinc/04/05/66/562040566.db2.gz OMQYMCBJBYJVGL-GDLZYMKVSA-N 0 0 509.635 5.400 1 30 KKEFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F ZINC000036184599 562050242 /nfs/dbraw/zinc/05/02/42/562050242.db2.gz FSDIGHDJKRVNHH-QGZVFWFLSA-N 0 0 595.491 5.400 1 30 KKEFRN COc1cc2c(cc1OCCCO)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1 ZINC000035873745 562045596 /nfs/dbraw/zinc/04/55/96/562045596.db2.gz LXHBSNWDSKZOSV-UHFFFAOYSA-N 0 0 503.502 5.326 1 30 KKEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OCC)nc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286538 562054639 /nfs/dbraw/zinc/05/46/39/562054639.db2.gz AMQRIPVPGGIHKY-UHFFFAOYSA-N 0 0 555.720 5.273 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=S)Nc1ccc(F)cc1F ZINC000036331399 562056500 /nfs/dbraw/zinc/05/65/00/562056500.db2.gz GCMGLCIONQJYDX-UHFFFAOYSA-N 0 0 606.852 9.954 1 30 KKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CC[C@H](O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000036330506 562055946 /nfs/dbraw/zinc/05/59/46/562055946.db2.gz CLEXPFRKZBZIKK-FIPFOOKPSA-N 0 0 558.564 5.121 1 30 KKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(N(C)C)cc2)n1 ZINC000036331058 562056145 /nfs/dbraw/zinc/05/61/45/562056145.db2.gz NUVQWGBGKZMVLP-LJAQVGFWSA-N 0 0 580.774 6.456 1 30 KKEFRN CCCCCCCCCCCCc1nc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1 ZINC000036331499 562056699 /nfs/dbraw/zinc/05/66/99/562056699.db2.gz UIHATLSFOSTZFV-MUUNZHRXSA-N 0 0 537.701 7.329 1 30 KKEFRN CCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O ZINC000036331654 562056791 /nfs/dbraw/zinc/05/67/91/562056791.db2.gz HWCMGUYIHRSLPS-UHFFFAOYSA-N 0 0 577.706 6.467 1 30 KKEFRN CCCCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000036332083 562056943 /nfs/dbraw/zinc/05/69/43/562056943.db2.gz PKBXRCQQXNGCNQ-NSOVKSMOSA-N 0 0 533.713 5.724 1 30 KKEFRN N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)OC3=C(C(=O)OC4(CCCCC4)C3)[C@H]2O1 ZINC000038139890 562062726 /nfs/dbraw/zinc/06/27/26/562062726.db2.gz VNJPKMQGWKJUFF-QVWWMRLHSA-N 0 0 538.600 5.269 1 30 KKEFRN CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2CCCC2)CC1 ZINC000038140363 562062858 /nfs/dbraw/zinc/06/28/58/562062858.db2.gz RNPIVWHDABFLIQ-RUZDIDTESA-N 0 0 516.126 6.109 3 30 KKEFRN C=CCC[C@]1(C(=O)c2ccccc2)C(=O)C(CC=C(C)C)=C(OC)[C@@](CC=C(C)C)(CCC=C(C)C)C1=O ZINC000038142247 562063498 /nfs/dbraw/zinc/06/34/98/562063498.db2.gz NYJSXMXLIYTZCE-HEVIKAOCSA-N 0 0 516.722 8.320 1 30 KKEFRN CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1 ZINC000038148173 562065750 /nfs/dbraw/zinc/06/57/50/562065750.db2.gz ABDQCUQJFGMSBW-UHFFFAOYSA-N 0 0 561.836 9.748 1 30 KKEFRN Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149635 562066018 /nfs/dbraw/zinc/06/60/18/562066018.db2.gz QOUARJFUWURIGY-UHFFFAOYSA-N 0 0 580.369 7.550 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(F)c(Br)c2)N1 ZINC000038153120 562067563 /nfs/dbraw/zinc/06/75/63/562067563.db2.gz DFFAFLRZQUCJPN-IXCJQBJRSA-N 0 0 557.658 8.670 1 30 KKEFRN CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N=c2ccn(CC)cc2)C1 ZINC000038157348 562068780 /nfs/dbraw/zinc/06/87/80/562068780.db2.gz HJGMLIHBBWUCJL-SMCANUKXSA-N 0 0 532.810 8.229 1 30 KKEFRN C/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1F ZINC000040395374 562074485 /nfs/dbraw/zinc/07/44/85/562074485.db2.gz RBWOGNDHCOWKSU-HEZGEZDSSA-N 0 0 515.328 6.382 1 30 KKEFRN N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1 ZINC000038157823 562069371 /nfs/dbraw/zinc/06/93/71/562069371.db2.gz RTXJBKDZSRSMLJ-YTTGMZPUSA-N 0 0 587.621 7.247 1 30 KKEFRN CCN(CC)C(=O)N1CCC2(C[C@]2(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000038157819 562069415 /nfs/dbraw/zinc/06/94/15/562069415.db2.gz KNDXJRKXDSPRCP-JGCGQSQUSA-N 0 0 589.637 7.493 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F ZINC000038157995 562070033 /nfs/dbraw/zinc/07/00/33/562070033.db2.gz ZLCHFOOBFJVODQ-QFIPXVFZSA-N 0 0 601.437 7.331 1 30 KKEFRN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2)c1)C(F)(F)F ZINC000038157989 562070039 /nfs/dbraw/zinc/07/00/39/562070039.db2.gz OLUWBAQDFCJJLR-NRFANRHFSA-N 0 0 521.404 6.785 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(C)=O)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159197 562070447 /nfs/dbraw/zinc/07/04/47/562070447.db2.gz DMYCZLFZMOQSLQ-NGQVCNFZSA-N 0 0 535.729 5.267 1 30 KKEFRN CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159207 562070456 /nfs/dbraw/zinc/07/04/56/562070456.db2.gz KKWAMGGZQCLTJI-OFVILXPXSA-N 0 0 510.675 5.340 1 30 KKEFRN CCCCCCCCCCCCCCOc1cc(O[P@@](=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc(C(C)=O)c1 ZINC000038361374 562071045 /nfs/dbraw/zinc/07/10/45/562071045.db2.gz ZMMWKLRFPABEDI-UHFFFAOYSA-O 0 0 616.781 9.233 1 30 KKEFRN Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1Cl ZINC000038807582 562072451 /nfs/dbraw/zinc/07/24/51/562072451.db2.gz AAJYRZAVXMUIKB-QQTULTPQSA-N 0 0 511.412 5.423 1 30 KKEFRN CN1C(=O)[C@]2(C[C@@H]2C(=O)NO)C[C@H]1c1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)c(F)c1 ZINC000040394198 562074215 /nfs/dbraw/zinc/07/42/15/562074215.db2.gz NIMFDLGXDWOYBK-WHOFMZINSA-N 0 0 511.553 5.035 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)C ZINC000038156717 562068450 /nfs/dbraw/zinc/06/84/50/562068450.db2.gz XTWYADQOIICZPU-WKKBHVDPSA-N 0 0 503.728 6.067 1 30 KKEFRN CC(C)C(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(OCc2ccccc2)cc1F ZINC000040875806 562082149 /nfs/dbraw/zinc/08/21/49/562082149.db2.gz KVMVGINANFWERF-PMERELPUSA-N 0 0 528.624 6.909 1 30 KKEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4cccc(Br)c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040763315 562079445 /nfs/dbraw/zinc/07/94/45/562079445.db2.gz BDVGVXANMCQRAX-PRLPDFOKSA-N 0 0 517.460 5.486 1 30 KKEFRN Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)c(C)o1 ZINC000042805645 562089258 /nfs/dbraw/zinc/08/92/58/562089258.db2.gz CFUGIIBOYXFYRK-YTTGMZPUSA-N 0 0 581.644 7.172 1 30 in-vivo KKEFRN N#Cc1cnc2c(Cl)cc(NCc3cn(-c4ccncc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040938278 562085459 /nfs/dbraw/zinc/08/54/59/562085459.db2.gz JTDOQBLJBRUSEZ-UHFFFAOYSA-N 0 0 505.344 5.884 1 30 KKEFRN Cc1c(C(=O)NN2C[C@@H]3CCC[C@@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1 ZINC000040954482 562086419 /nfs/dbraw/zinc/08/64/19/562086419.db2.gz MFHVXZORFVWLAQ-KDURUIRLSA-N 0 0 525.505 6.354 1 30 KKEFRN N#Cc1cnc2c(Cl)cc(NCc3cn(-c4ccccc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040975111 562087165 /nfs/dbraw/zinc/08/71/65/562087165.db2.gz CCLBPENTILSILN-UHFFFAOYSA-N 0 0 504.356 6.489 1 30 KKEFRN Cc1cc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)no1 ZINC000042806551 562089750 /nfs/dbraw/zinc/08/97/50/562089750.db2.gz WHWBKFIIXPWRLP-HKBQPEDESA-N 0 0 567.617 6.864 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255262180 560041470 /nfs/dbraw/zinc/04/14/70/560041470.db2.gz RDMVPOZYOLCBLH-VQFBUESHSA-N 0 0 524.874 10.156 1 30 biogenic,in-vitro KKEFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C(=O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C ZINC000095910715 560058392 /nfs/dbraw/zinc/05/83/92/560058392.db2.gz OOUTWVMJGMVRQF-GPSHWTPRSA-N 0 0 580.853 9.935 1 30 biogenic,in-vitro KKEFRN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 ZINC000095910428 560058766 /nfs/dbraw/zinc/05/87/66/560058766.db2.gz RSEDLTQQPIAJFA-MVCZHFERSA-N 0 0 532.677 6.478 1 30 biogenic,in-vitro KKEFRN CC(=O)O[C@@H]1C[C@@]2(C)C(C)(C)C(=O)CC[C@]2(C)[C@@]2(C)CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000095486174 560061750 /nfs/dbraw/zinc/06/17/50/560061750.db2.gz LVQAKYUDFISZRG-XTRLYJJBSA-N 0 0 512.643 5.565 1 30 biogenic,in-vitro KKEFRN CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2 ZINC000085600839 560063000 /nfs/dbraw/zinc/06/30/00/560063000.db2.gz GGXBOOLRGQUWIV-QNGWXLTQSA-N 0 0 598.865 9.822 1 30 endogenous,in-man KKEFRN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2CCCO)c1 ZINC000085629993 560068317 /nfs/dbraw/zinc/06/83/17/560068317.db2.gz LLHNNXFNPXQZEA-RMKNXTFCSA-N 0 0 532.677 6.655 1 30 biogenic,in-vitro KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc(c4)[C@H]4CC[C@H]5Cc6cc7ccc(cc7cc6[C@@H]4[C@H]5O)C[C@]13C)[C@]2(O)OC ZINC000085546170 560070719 /nfs/dbraw/zinc/07/07/19/560070719.db2.gz MWDUUFMVXXBNBT-QKLQJZBFSA-N 0 0 578.749 5.618 1 30 biogenic,in-vitro KKEFRN CCCCCC/C=C\CCCC[C@H](CC[NH3+])[C@H](CC(=O)[O-])C[C@]1(c2ccccc2)CCC2(CCCC2)C1 ZINC000085505877 560074709 /nfs/dbraw/zinc/07/47/09/560074709.db2.gz LMQDYYYOUNIWLG-BKOBNACNSA-N 0 0 509.819 9.202 1 30 biogenic,in-vitro KKEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](Cc2cc[nH+]c(N)c2)C2(CCCC2)C1 ZINC000085492696 560075220 /nfs/dbraw/zinc/07/52/20/560075220.db2.gz JQRMUZDLHLIDPB-OQTLJYCLSA-N 0 0 574.847 6.812 1 30 biogenic,in-vitro KKEFRN Cc1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3c1ccccc1)O[C@H](c1ccccc1)CC2=O ZINC000014859623 560227273 /nfs/dbraw/zinc/22/72/73/560227273.db2.gz XFYRJHANHCHCTK-FCHUYYIVSA-N 0 0 522.597 6.390 1 30 biogenic,in-vitro KKEFRN CCOc1cc([C@@H](Nc2ccc3c(N)[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C ZINC000043063120 562645229 /nfs/dbraw/zinc/64/52/29/562645229.db2.gz YAUIYXQWYKBVHU-AREMUKBSSA-N 0 0 550.637 5.207 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043153587 562646487 /nfs/dbraw/zinc/64/64/87/562646487.db2.gz VGCQRSCCCHQFKI-JDXGNMNLSA-N 0 0 517.824 7.726 1 30 KKEFRN CCCCCCCCN1C(=O)NC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O ZINC000043278778 562647359 /nfs/dbraw/zinc/64/73/59/562647359.db2.gz LYFVQKKPLRCWGQ-UHFFFAOYSA-N 0 0 521.502 5.611 1 30 KKEFRN CCCCCCC/C=C\CCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043300216 562647374 /nfs/dbraw/zinc/64/73/74/562647374.db2.gz PZLXQLFGGNPFOQ-KKUMVYOXSA-N 0 0 566.735 8.756 1 30 KKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC(=S)NCc1ccncc1)NC(=O)C(C)(C)C ZINC000043362041 562648010 /nfs/dbraw/zinc/64/80/10/562648010.db2.gz MOUMDPWYKMFKNX-HXYYQIRISA-N 0 0 532.839 6.195 1 30 KKEFRN CCCCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COC(=O)N(Cc2ccccn2)C(C)=O)C1 ZINC000043362216 562648013 /nfs/dbraw/zinc/64/80/13/562648013.db2.gz OILUPWOJVMDZBZ-MFMCTBQISA-N 0 0 532.766 7.470 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C ZINC000043362108 562648039 /nfs/dbraw/zinc/64/80/39/562648039.db2.gz LUQPFSRBPOOLAL-RRPNLBNLSA-N 0 0 519.771 6.681 1 30 KKEFRN CCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000043381914 562648132 /nfs/dbraw/zinc/64/81/32/562648132.db2.gz JHPOSSUYCYNXQA-UHFFFAOYSA-N 0 0 557.801 7.250 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)OC)cc1 ZINC000043381894 562648137 /nfs/dbraw/zinc/64/81/37/562648137.db2.gz VMYKMHPNQILOPK-NDEPHWFRSA-N 0 0 627.914 6.186 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H]2CCCC=C2C)C=C[C@@]12CO2 ZINC000043381912 562648156 /nfs/dbraw/zinc/64/81/56/562648156.db2.gz SQAFAAHXHPYBLA-UQWYNRSFSA-N 0 0 500.764 8.406 1 30 KKEFRN CCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC ZINC000043411626 562648371 /nfs/dbraw/zinc/64/83/71/562648371.db2.gz ZJDHNOMEMNFHIF-DEOSSOPVSA-O 0 0 538.683 5.782 1 30 KKEFRN CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2cc(OC(F)F)ccc2[nH]1 ZINC000043422851 562648440 /nfs/dbraw/zinc/64/84/40/562648440.db2.gz BCTWKCAGYHCLGB-UHFFFAOYSA-N 0 0 560.795 10.489 1 30 KKEFRN CCCCCCCCCCCCCCCCCCSC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439632 562648507 /nfs/dbraw/zinc/64/85/07/562648507.db2.gz DZOMRYLZWBYFLF-MUUNZHRXSA-O 0 0 568.822 7.753 1 30 KKEFRN CCCCCCCCCCCCCCCCO[P@](=O)(OCCC#N)OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000043439720 562648519 /nfs/dbraw/zinc/64/85/19/562648519.db2.gz FYUILALXUBIZEN-BXBNXYKFSA-N 0 0 581.691 6.852 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccc(N(C)C)c2ccccc21 ZINC000043463140 562648603 /nfs/dbraw/zinc/64/86/03/562648603.db2.gz GZLQXOUAVNGCEK-PGUFJCEWSA-N 0 0 581.911 8.858 1 30 KKEFRN CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)C[S@](=O)[C@@H]1c1ccccc1 ZINC000043463197 562648671 /nfs/dbraw/zinc/64/86/71/562648671.db2.gz VDJRMDWHBSYFCO-BVGRYSDNSA-N 0 0 504.781 6.654 1 30 KKEFRN CCCCCCCN(CCCCC[S@@](=O)c1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F ZINC000043491295 562648708 /nfs/dbraw/zinc/64/87/08/562648708.db2.gz QBBADJQPACXDNZ-LHEWISCISA-N 0 0 542.696 7.204 1 30 KKEFRN CCCCCCCCCCCCCCCCNc1nc(=O)c2nc(Br)n(Cc3ccc(OC)cc3)c2c(=O)[nH]1 ZINC000043491220 562648720 /nfs/dbraw/zinc/64/87/20/562648720.db2.gz DBOSVJMRWMBTRC-UHFFFAOYSA-N 0 0 602.618 7.192 1 30 KKEFRN CCCCCCCN(CCCCCSc1cc(-c2ccccc2)cnn1)C(=O)Nc1ccc(F)cc1F ZINC000043491340 562648724 /nfs/dbraw/zinc/64/87/24/562648724.db2.gz MEIVFYTUAFOYKG-UHFFFAOYSA-N 0 0 526.697 8.189 1 30 KKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4Cc4ccccc4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000043523660 562648849 /nfs/dbraw/zinc/64/88/49/562648849.db2.gz NZGHXKMUEBZPLG-KBZOZIGUSA-N 0 0 533.753 5.706 1 30 KKEFRN CCCCCCCCCCCCOC(=O)CCCCCOC(=O)OCCCCCCCCCCCC ZINC000043523953 562648879 /nfs/dbraw/zinc/64/88/79/562648879.db2.gz ZASCNXDLXLYNHU-UHFFFAOYSA-N 0 0 512.816 10.085 1 30 KKEFRN C=CCCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c32)OC(C)(C)[C@@H]1OC(=O)CCC=C ZINC000043524333 562648992 /nfs/dbraw/zinc/64/89/92/562648992.db2.gz BKBFPIPHVFACKC-CZNDPXEESA-N 0 0 569.654 6.453 1 30 KKEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N[C@H](C)c3ccccc3)C=CC(=O)[C@@]21C ZINC000043531798 562649132 /nfs/dbraw/zinc/64/91/32/562649132.db2.gz PKBUOHOLMVTLKL-MLPDORDVSA-N 0 0 587.713 5.056 1 30 KKEFRN CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043569772 562649889 /nfs/dbraw/zinc/64/98/89/562649889.db2.gz WIRMZKBBSRJINY-STBSJJPQSA-N 0 0 515.808 7.502 1 30 KKEFRN CCCCCCCCCCCCCCCCCC(=O)OCCn1c(=O)c(F)cn([C@H]2CCCO2)c1=O ZINC000043574607 562649893 /nfs/dbraw/zinc/64/98/93/562649893.db2.gz BWKGYKVUNARDSD-RUZDIDTESA-N 0 0 510.691 6.263 1 30 KKEFRN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)c(F)c2)c1)C(F)(F)F ZINC000043574579 562649905 /nfs/dbraw/zinc/64/99/05/562649905.db2.gz KQXOZNPYOZYKOP-OAQYLSRUSA-N 0 0 539.394 6.924 1 30 KKEFRN CCCCCCCCC/C=C\CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043574691 562649939 /nfs/dbraw/zinc/64/99/39/562649939.db2.gz WIRMZKBBSRJINY-WXSMRSFVSA-N 0 0 515.808 7.502 1 30 KKEFRN CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc1ccccc1)OC(=O)CNC=O ZINC000043617246 562650201 /nfs/dbraw/zinc/65/02/01/562650201.db2.gz KNROVJUHVBSKAX-IDZRBWSNSA-N 0 0 544.777 6.884 1 30 KKEFRN CCCCCCCCCCCCCCc1cccc(OC[C@@H](CO[P@@](=O)([O-])Oc2ccc(C[n+]3ccsc3)cc2)OC)c1 ZINC000043693129 562650795 /nfs/dbraw/zinc/65/07/95/562650795.db2.gz SYJKOZPKAJZMBA-UMSFTDKQSA-O 0 0 632.824 8.917 1 30 KKEFRN CCCCCCCN(CC(=O)N(CCc1ccc(F)cc1)CC(=O)NO)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000043834388 562650973 /nfs/dbraw/zinc/65/09/73/562650973.db2.gz QQIWYSRJJVUKEE-UHFFFAOYSA-N 0 0 578.685 5.999 1 30 KKEFRN CCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 ZINC000043845685 562650999 /nfs/dbraw/zinc/65/09/99/562650999.db2.gz WYLPUBYVBIPLKH-ZCLJIASPSA-N 0 0 568.836 6.281 1 30 KKEFRN CCCCCCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 ZINC000043938848 562651267 /nfs/dbraw/zinc/65/12/67/562651267.db2.gz OHTMCPHLARXTIF-QHCPKHFHSA-N 0 0 527.727 6.706 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 ZINC000044118717 562652401 /nfs/dbraw/zinc/65/24/01/562652401.db2.gz NAFNSOCHPKDYEC-GRKNLSHJSA-N 0 0 544.685 7.284 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)cc1 ZINC000044181845 562652536 /nfs/dbraw/zinc/65/25/36/562652536.db2.gz UFFQQEQPSXZAEA-PMERELPUSA-O 0 0 572.744 7.081 1 30 KKEFRN CCCCCCCCCCCCCCc1ccc(OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O)cc1 ZINC000044181848 562652537 /nfs/dbraw/zinc/65/25/37/562652537.db2.gz UFFQQEQPSXZAEA-SSEXGKCCSA-O 0 0 572.744 7.081 1 30 KKEFRN CCCCCCCC/C=C\CCCCCCCCO[C@@]1(c2ccc(Br)cc2)SC=C(C)n2c(=O)onc21 ZINC000044280809 562652955 /nfs/dbraw/zinc/65/29/55/562652955.db2.gz OSVMAGBRCPBMGL-HTMFBGPLSA-N 0 0 591.656 9.419 1 30 KKEFRN 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)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044306448 562653772 /nfs/dbraw/zinc/65/37/72/562653772.db2.gz COQXEBGTMOMMEH-WHONGPPWSA-N 0 0 547.824 8.426 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1nccs1)[C@H]2c1ccc(OCc2ccccc2)cc1F ZINC000044306850 562653831 /nfs/dbraw/zinc/65/38/31/562653831.db2.gz PADXTVXIXFXYEJ-LJAQVGFWSA-N 0 0 569.658 7.024 1 30 KKEFRN CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3cc(Br)ccc3c2Br)n1 ZINC000044307763 562654066 /nfs/dbraw/zinc/65/40/66/562654066.db2.gz UOCZNIZMLSASLD-UHFFFAOYSA-N 0 0 554.246 6.779 1 30 KKEFRN CCCCCCCCCCCCCCOc1cccc(O[P@@](=O)([O-])Oc2cccc(CC[n+]3csc(C)c3)c2)c1OC ZINC000044322940 562654265 /nfs/dbraw/zinc/65/42/65/562654265.db2.gz WSUXISWYGZVORL-UHFFFAOYSA-O 0 0 618.797 9.233 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)c([C@H](C)/C=C/c3cc(OC)c(OC)cc3OC)c2)ccc1O ZINC000044351795 562654852 /nfs/dbraw/zinc/65/48/52/562654852.db2.gz FSVGYHVNJVVGFN-NQFKQPMLSA-N 0 0 588.653 6.213 1 30 KKEFRN C=CCCC(=O)Oc1cc(-c2oc3cc(OC)c(OC)c(OC(=O)CCC=C)c3c(=O)c2OC)ccc1OC ZINC000044361679 562655760 /nfs/dbraw/zinc/65/57/60/562655760.db2.gz VMBWQAQAEQCVGV-UHFFFAOYSA-N 0 0 538.549 5.238 1 30 biogenic,in-vitro KKEFRN N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4cc(Br)ccc4c3Br)n2)cc1 ZINC000044387662 562656171 /nfs/dbraw/zinc/65/61/71/562656171.db2.gz OYQBPRFEVPTEHE-UHFFFAOYSA-N 0 0 512.165 5.540 1 30 KKEFRN CC1(C)CCSc2ccc(C#Cc3ccc(-c4nc5ccccc5n4S(=O)(=O)C(F)(F)F)cc3)cc21 ZINC000044417839 562657212 /nfs/dbraw/zinc/65/72/12/562657212.db2.gz XOOHSDXKYOYPQE-UHFFFAOYSA-N 0 0 526.605 6.574 1 30 KKEFRN CCCCCCCCCCCCCCCCOCCCO[P@@]1(=O)CO[C@@H](CN2CCC(N)=NC2=O)CO1 ZINC000044430663 562657612 /nfs/dbraw/zinc/65/76/12/562657612.db2.gz ZTHWANCYYFTHOF-RSUXDYMJSA-N 0 0 545.702 6.850 1 30 KKEFRN Cc1ccc(NC(=O)c2c(NC(=O)[C@H](C)c3ccc(C(=O)c4ccccc4)cc3)c(C#N)c3n2CCC3)cc1 ZINC000045245195 562659688 /nfs/dbraw/zinc/65/96/88/562659688.db2.gz UUSFDVRIOIFNBR-OAQYLSRUSA-N 0 0 516.601 5.840 1 30 KKEFRN CCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000048307401 562663072 /nfs/dbraw/zinc/66/30/72/562663072.db2.gz AEJQTSQJVQLXDL-UHFFFAOYSA-N 0 0 563.542 7.810 1 30 KKEFRN CCOc1nc(-c2ccc([N+](=O)[O-])cc2)c(SC2CCCCC2)c(-c2ccc(N(C)C)cc2)c1C#N ZINC000049037507 562663658 /nfs/dbraw/zinc/66/36/58/562663658.db2.gz RTGGIBNXPPVSLF-UHFFFAOYSA-N 0 0 502.640 7.085 1 30 KKEFRN CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)c1C#N ZINC000049045936 562663662 /nfs/dbraw/zinc/66/36/62/562663662.db2.gz WPRKNHSLVISGCT-UHFFFAOYSA-N 0 0 516.066 7.565 1 30 KKEFRN C=C(C)[C@H]1C(=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 562667602 /nfs/dbraw/zinc/66/76/02/562667602.db2.gz PQSKVQKWZVFHTI-IOWSBGEYSA-N 0 0 718.979 8.377 1 30 KKEFRN C=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)[NH2+]CCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000049649968 562667950 /nfs/dbraw/zinc/66/79/50/562667950.db2.gz YMCXXRVSTGFVJZ-VLKTZLOCSA-N 0 0 661.869 5.259 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H](O)[C@@H]2C4=CC(C)(C)OC2(C)C)C2=C([C@H]31)[C@@]1(C)[C@@H](C2)CC[C@H]2[C@](C)(/C=C/C=C(\C)CO)[C@@H](O)CC[C@@]21C ZINC000049654782 562668118 /nfs/dbraw/zinc/66/81/18/562668118.db2.gz FSOOHHJBJNAFHK-HGXPICTHSA-N 0 0 664.927 8.658 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H](OC(C)=O)[C@@H]2C4=CC(C)(C)OC2(C)C)C2=C([C@H]31)[C@@]1(C)[C@@H](C2)CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](O)CC[C@@]21C ZINC000049672559 562668335 /nfs/dbraw/zinc/66/83/35/562668335.db2.gz BXBVLCILHFPNHL-KDYVCJGVSA-N 0 0 733.990 8.983 1 30 KKEFRN CN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1cc(C#N)ccc1O[C@@H]2c1ccc(Br)cc1 ZINC000049678286 562668463 /nfs/dbraw/zinc/66/84/63/562668463.db2.gz XTRRRBPSMDRWKB-ILBGXUMGSA-N 0 0 575.264 6.259 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)OC3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049679300 562668842 /nfs/dbraw/zinc/66/88/42/562668842.db2.gz ZCZTZVPBSNLMBA-IFDXBLLESA-N 0 0 554.856 7.853 1 30 KKEFRN C=C(C)[C@H]1C(=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 562669190 /nfs/dbraw/zinc/66/91/90/562669190.db2.gz BPUATNZEQPJMMQ-GVQNARJXSA-N 0 0 735.966 6.700 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049683038 562669218 /nfs/dbraw/zinc/66/92/18/562669218.db2.gz ZEKVOEXFMQNNLB-NGOLUSECSA-N 0 0 720.856 8.395 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049683041 562669232 /nfs/dbraw/zinc/66/92/32/562669232.db2.gz ZEKVOEXFMQNNLB-PXKGFRMJSA-N 0 0 720.856 8.395 1 30 KKEFRN CCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049682999 562669249 /nfs/dbraw/zinc/66/92/49/562669249.db2.gz JWORRUYJWRDLNJ-LPMCDCQYSA-N 0 0 664.748 6.483 1 30 KKEFRN CN(C)CCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049694541 562669449 /nfs/dbraw/zinc/66/94/49/562669449.db2.gz YXKZMFYMKYMOIA-RUZDIDTESA-N 0 0 558.535 5.083 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049708282 562670878 /nfs/dbraw/zinc/67/08/78/562670878.db2.gz XJSBXSNURZEFAV-KNGBOHGISA-N 0 0 533.797 8.006 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049708590 562670998 /nfs/dbraw/zinc/67/09/98/562670998.db2.gz ROBFCSJGARFPKR-KNGBOHGISA-N 0 0 541.861 7.284 1 30 KKEFRN C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)CC(C)(C)CC=C ZINC000049709594 562671393 /nfs/dbraw/zinc/67/13/93/562671393.db2.gz PQJCVHDSBMYBNP-JUEJHQCOSA-N 0 0 700.895 5.483 1 30 KKEFRN C[C@@H](C(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)c2ccccc2)cc1 ZINC000049709679 562671437 /nfs/dbraw/zinc/67/14/37/562671437.db2.gz HWEJEMQLZFYNBV-LJQANCHMSA-N 0 0 537.019 6.185 1 30 KKEFRN C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(CCCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000049710312 562671654 /nfs/dbraw/zinc/67/16/54/562671654.db2.gz YRGKHPCCNGDRSX-JUEJHQCOSA-N 0 0 686.868 5.237 1 30 KKEFRN 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562697207 /nfs/dbraw/zinc/69/72/07/562697207.db2.gz LQGKAOHALGAYHK-FQEVSTJZSA-N 0 0 541.583 5.694 1 30 KKEFRN CC[C@@H]1CN([C@@H](c2nnn(C)n2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)NCCO ZINC000058509401 562698406 /nfs/dbraw/zinc/69/84/06/562698406.db2.gz ZXEZXAYDERSYSQ-YLJYHZDGSA-N 0 0 625.496 5.163 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F ZINC000058566820 562699503 /nfs/dbraw/zinc/69/95/03/562699503.db2.gz LWLARMXZMNLYBK-FYYLOGMGSA-N 0 0 531.443 7.147 1 30 KKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](Cc5ccc(C#N)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058596827 562700738 /nfs/dbraw/zinc/70/07/38/562700738.db2.gz CRYONGNUZZYDSZ-XVORACDPSA-N 0 0 503.815 8.809 1 30 KKEFRN N=C(NN=Cc1c2ccccc2c(C=NNC(=N)N[C@H]2CCc3ccccc32)c2ccccc12)N[C@H]1CCc2ccccc21 ZINC000058623468 562701115 /nfs/dbraw/zinc/70/11/15/562701115.db2.gz CXUOKBBGFCGVFQ-HNKBSWCXSA-N 0 0 578.724 6.264 1 30 KKEFRN 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ZINC000084758588 562752675 /nfs/dbraw/zinc/75/26/75/562752675.db2.gz ITCZRWADFDSYGE-DQEYMECFSA-N 0 0 696.615 7.640 1 30 KKEFRN COc1cc(C(=O)N=C(N)Nc2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC ZINC000084758941 562752773 /nfs/dbraw/zinc/75/27/73/562752773.db2.gz ZPIAOPVJUMQOBA-UHFFFAOYSA-N 0 0 559.022 5.852 1 30 KKEFRN FC(F)(F)c1cccc(Cn2cc(CN=Nc3nc4ccsc4c(N4CCOCC4)n3)c3ccccc32)c1 ZINC000084759444 562752933 /nfs/dbraw/zinc/75/29/33/562752933.db2.gz WFRXYTZMMUQYIJ-IBBHUPRXSA-N 0 0 536.583 5.996 1 30 KKEFRN CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(CC#N)c3)cc2)C(C)C)c1 ZINC000084759525 562752998 /nfs/dbraw/zinc/75/29/98/562752998.db2.gz KXRQKWAVMCEDHM-UHFFFAOYSA-N 0 0 526.677 6.973 1 30 KKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000095538513 562754874 /nfs/dbraw/zinc/75/48/74/562754874.db2.gz NJNRIENLQRRMHI-JGFHVXTRSA-N 0 0 747.936 6.882 1 30 KKEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCC(N)=[NH2+])C(=O)N(C)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c([O-])c2)cc1 ZINC000095543574 562757380 /nfs/dbraw/zinc/75/73/80/562757380.db2.gz VFHCAIBAFUOGIT-JWHORHSNSA-N 0 0 793.922 5.641 1 30 KKEFRN 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)CCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000095544590 562757717 /nfs/dbraw/zinc/75/77/17/562757717.db2.gz SEYUVQKSTMEZDG-JARSFTMFSA-N 0 0 793.036 8.171 1 30 KKEFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCC(=O)CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000095544707 562757802 /nfs/dbraw/zinc/75/78/02/562757802.db2.gz QJPYPFMCRBYFPR-ZRRSVCQNSA-N 0 0 779.997 5.937 1 30 KKEFRN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-] ZINC000095544858 562757972 /nfs/dbraw/zinc/75/79/72/562757972.db2.gz RSGYTDGOUIXVMA-PMERELPUSA-N 0 0 767.896 8.515 1 30 KKEFRN C[C@]12C[C@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000095546990 562758629 /nfs/dbraw/zinc/75/86/29/562758629.db2.gz BMJUASUFRYJYQD-KYTYRMFUSA-N 0 0 750.702 9.663 1 30 KKEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1 ZINC000095547758 562758850 /nfs/dbraw/zinc/75/88/50/562758850.db2.gz CHWKBLYJPQGFLA-YDAXCOIMSA-N 0 0 750.856 5.470 1 30 KKEFRN C[C@H]1CN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F ZINC000095548820 562759530 /nfs/dbraw/zinc/75/95/30/562759530.db2.gz TXQCDPHEHLJANN-BHBYDHKZSA-N 0 0 784.927 7.542 1 30 KKEFRN O=C([N-]S(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000095548934 562759626 /nfs/dbraw/zinc/75/96/26/562759626.db2.gz RLJOZRFWOFYEQE-UHFFFAOYSA-N 0 0 742.323 8.135 1 30 KKEFRN COc1ccccc1NC(=O)C(CC(C(=O)Nc1ccccc1OC)=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000095551829 562760460 /nfs/dbraw/zinc/76/04/60/562760460.db2.gz YUPOSQVPNSVORJ-OTJJPDGCSA-N 0 0 786.715 6.512 1 30 KKEFRN CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c1 ZINC000095552385 562760610 /nfs/dbraw/zinc/76/06/10/562760610.db2.gz RZQCOLFCNMYOQK-RSHGFABKSA-N 0 0 640.766 5.164 1 30 KKEFRN COc1cc2c(cc1C)C(=O)C=C1C2=C(C2=C3C(=CC(=O)c4cc(C)c(OC)cc43)C(C)(C)C2=O)C(=O)C1(C)C ZINC000095553904 562761134 /nfs/dbraw/zinc/76/11/34/562761134.db2.gz DTTMBNWKVJATKZ-UHFFFAOYSA-N 0 0 534.608 5.991 1 30 KKEFRN O=C([O-])C[C@@H]1CC[N@H+]([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095555108 562761474 /nfs/dbraw/zinc/76/14/74/562761474.db2.gz RXRSCJCBYDKOQS-BJINHMPWSA-N 0 0 767.833 8.136 1 30 KKEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095558087 562762353 /nfs/dbraw/zinc/76/23/53/562762353.db2.gz BNMHWGJBZGPFLG-ZETCQYMHSA-N 0 0 721.342 5.587 1 30 KKEFRN C[C@@H](C(=O)[O-])c1ccc([C@@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095558702 562762501 /nfs/dbraw/zinc/76/25/01/562762501.db2.gz DAXUHCFVRMWEHX-WGDIFIGCSA-N 0 0 553.518 8.063 1 30 KKEFRN Cc1cccc(C)c1Nc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095558615 562762517 /nfs/dbraw/zinc/76/25/17/562762517.db2.gz VAOXSAKBIICJDK-UHFFFAOYSA-N 0 0 702.831 7.922 1 30 KKEFRN COC(=O)/C=C1\S/C(=N\c2c3ccccc3nc3ccccc32)N(c2ccc(Br)cc2)C1=O ZINC000095559381 562762737 /nfs/dbraw/zinc/76/27/37/562762737.db2.gz WVAFLQDWQHLBQW-ZMSDRGEISA-N 0 0 518.392 5.975 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4cccc(F)c4)C[C@@H]4C/C(=N/NC(=S)Nc5cccc(F)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095559586 562762752 /nfs/dbraw/zinc/76/27/52/562762752.db2.gz NPDSGMWNQCOXNI-KNTHJOQCSA-N 0 0 736.999 8.808 1 30 KKEFRN COc1ccc(/C=N/NC(=S)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000095560215 562762981 /nfs/dbraw/zinc/76/29/81/562762981.db2.gz QZRFIKRFVOLOBJ-IZFWQIRJSA-N 0 0 768.030 5.053 1 30 KKEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 ZINC000095560268 562763027 /nfs/dbraw/zinc/76/30/27/562763027.db2.gz LYCZLLQDTLTBDK-UHFFFAOYSA-N 0 0 616.740 5.058 1 30 KKEFRN Cc1cc(Cl)cc(C)c1Oc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(Cl)cc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095561093 562763264 /nfs/dbraw/zinc/76/32/64/562763264.db2.gz RWSFRGXZTWPLMD-UHFFFAOYSA-N 0 0 759.662 8.936 1 30 KKEFRN Cc1cccc(C)c1Oc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1 ZINC000095561714 562763473 /nfs/dbraw/zinc/76/34/73/562763473.db2.gz WCQCMGXYQYXJNC-UHFFFAOYSA-N 0 0 690.772 7.629 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccccc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095562705 562763747 /nfs/dbraw/zinc/76/37/47/562763747.db2.gz IYYFZXPEPRKWQD-RKUWCSKYSA-N 0 0 701.019 8.530 1 30 KKEFRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095562710 562763770 /nfs/dbraw/zinc/76/37/70/562763770.db2.gz YHTXUQWDOUDQOM-CTBVKHBLSA-N 0 0 581.823 6.765 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)N=C3Sc4ccccc4N3[C@H]2c2ccccc2)ccc1O ZINC000095563638 562764046 /nfs/dbraw/zinc/76/40/46/562764046.db2.gz GEEOASFOZSXRJB-JDFBBIOUSA-N 0 0 588.685 7.388 1 30 KKEFRN COc1ccc2c(c1)[C@@H](CC(C)=O)N(c1ccc(C#CC3(O)CCCCC3)cc1)C(c1cc(OC)cc(OC)c1)=C2 ZINC000095566431 562764926 /nfs/dbraw/zinc/76/49/26/562764926.db2.gz RLCVGRLWSQUJCN-UUWRZZSWSA-N 0 0 551.683 6.798 3 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2cccc(Br)c2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095572856 562769508 /nfs/dbraw/zinc/76/95/08/562769508.db2.gz FNKZHZBNIPGIHZ-MHZLTWQESA-N 0 0 620.345 6.631 1 30 KKEFRN O=C(c1ccccc1)C1C(=Nc2ccc(OC(F)(F)F)cc2)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1 ZINC000095573307 562769633 /nfs/dbraw/zinc/76/96/33/562769633.db2.gz STFLGQLEVBUXEK-MHZLTWQESA-N 0 0 625.445 6.767 1 30 KKEFRN COc1cc(Cl)c(-c2nc(SC(C)C)nc3[nH]cc(C#N)c32)cc1OCCN1CCC(F)(F)C1 ZINC000095576802 562770765 /nfs/dbraw/zinc/77/07/65/562770765.db2.gz ZEXOIUMLZHCDEB-UHFFFAOYSA-N 0 0 507.994 5.379 1 30 KKEFRN 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)[C@@H](F)C[C@@]34C)[C@@H]2C1 ZINC000095579963 562771740 /nfs/dbraw/zinc/77/17/40/562771740.db2.gz UFPPJKZTOKMQMS-GJGIHEIKSA-N 0 0 516.738 6.839 1 30 KKEFRN COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000095580210 562771786 /nfs/dbraw/zinc/77/17/86/562771786.db2.gz DJNMPKFSHFXPHO-UHFFFAOYSA-N 0 0 548.068 5.586 1 30 KKEFRN N#Cc1cc(S(=O)(=O)[N-]c2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CC[NH2+]CC1 ZINC000095583442 562772914 /nfs/dbraw/zinc/77/29/14/562772914.db2.gz BZJHTNQYWFLQBO-UHFFFAOYSA-N 0 0 541.058 5.049 1 30 KKEFRN CCCCCCCCCCCCn1ccnc1Cn1c2c(c(=O)nc1SCc1ccc(F)cc1)CCC2 ZINC000095586378 562773933 /nfs/dbraw/zinc/77/39/33/562773933.db2.gz XANVWSIZOKNBDE-UHFFFAOYSA-N 0 0 524.750 7.329 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 ZINC000095589725 562775080 /nfs/dbraw/zinc/77/50/80/562775080.db2.gz ADIIQQDBRVOICQ-UHFFFAOYSA-N 0 0 509.568 7.301 1 30 KKEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000095590323 562775205 /nfs/dbraw/zinc/77/52/05/562775205.db2.gz NOKUTCQVEYYHGF-XLQJYUIASA-N 0 0 650.820 5.619 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCC[C@@H](O)CCCCCCCCCCC[C@H](O)C#CC#CCO ZINC000095591537 562775660 /nfs/dbraw/zinc/77/56/60/562775660.db2.gz YNXYDXSGAVYEMH-LYPNEFCQSA-N 0 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578.682 5.720 1 30 KKEFRN COc1ccc(N[C@H](c2ccc(OC)cc2)C(C(=O)C(O)=CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000102938572 562813586 /nfs/dbraw/zinc/81/35/86/562813586.db2.gz KHLMWHZZVWFNKP-ZLLTWIRLSA-N 0 0 535.596 6.720 1 30 KKEFRN COc1ccc(N[C@@H](c2ccc(OC)cc2)C(C(=O)C(O)=CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000102938570 562813591 /nfs/dbraw/zinc/81/35/91/562813591.db2.gz KHLMWHZZVWFNKP-NMKSUFJRSA-N 0 0 535.596 6.720 1 30 KKEFRN O=C(C=Cc1ccccc1)[C@H](C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944635 562813666 /nfs/dbraw/zinc/81/36/66/562813666.db2.gz OELAZIOOJNXHDH-BCVGDKJSSA-N 0 0 527.882 5.677 1 30 KKEFRN CC(C)(C)C1=CC(C=CC(=O)c2ccc(Cl)cc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102973463 562813814 /nfs/dbraw/zinc/81/38/14/562813814.db2.gz TUNLCVIKZOJSHI-GOPDHGGOSA-N 0 0 546.498 7.348 1 30 KKEFRN CC[C@@H](C)C1=CC(C=CC(=O)c2ccc(OC)cc2)=CC(=CNCCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102974402 562813844 /nfs/dbraw/zinc/81/38/44/562813844.db2.gz JRPRAEUHTVZMCO-KXDCHGQCSA-N 0 0 556.106 7.093 1 30 KKEFRN CC(C)(C)C1=CC(C=CC(=O)c2ccc(Br)cc2)=CC(=CNCCNc2ccnc3cc(Cl)ccc32)C1=O ZINC000102973465 562813859 /nfs/dbraw/zinc/81/38/59/562813859.db2.gz JTARDWKLCQTGFU-GOPDHGGOSA-N 0 0 590.949 7.457 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)(C)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(OC)c2)ccc1O ZINC000102993795 562814005 /nfs/dbraw/zinc/81/40/05/562814005.db2.gz KULSTEOCZYTSBU-GOFHALIJSA-N 0 0 622.596 6.834 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O[C@H]3C=C(C)[C@@H](O)C[C@@H]3[C@@H](C)CCC=C(C)C)c(OC)c2)ccc1O ZINC000103030688 562814082 /nfs/dbraw/zinc/81/40/82/562814082.db2.gz KSKMJXRSPAQZMX-WXJREWSDSA-N 0 0 588.741 7.604 1 30 KKEFRN C#C[C@H](O)/C=C/CCCCCCCCC[C@H](O)CCCCCCCCCCC[C@H](O)C#CC#CCO ZINC000103093787 562814306 /nfs/dbraw/zinc/81/43/06/562814306.db2.gz YNXYDXSGAVYEMH-LQJDKXFDSA-N 0 0 500.764 6.060 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000103168537 562814671 /nfs/dbraw/zinc/81/46/71/562814671.db2.gz GNMZVNJXPJNVIL-DEOSSOPVSA-N 0 0 581.500 6.353 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(C)ccc2nc1Cl ZINC000103168531 562814685 /nfs/dbraw/zinc/81/46/85/562814685.db2.gz LRELFJDLGRNBCA-RUZDIDTESA-N 0 0 561.082 6.008 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccc(Cl)cc2C(F)(F)F)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@H]1c1ccco1 ZINC000103171294 562814826 /nfs/dbraw/zinc/81/48/26/562814826.db2.gz UGFLDWBKGWEKNA-FYYLOGMGSA-N 0 0 589.361 6.136 1 30 KKEFRN N#CC1(C#N)[C@@H](c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1c1cc(C(F)(F)F)ccc1F ZINC000103171292 562814831 /nfs/dbraw/zinc/81/48/31/562814831.db2.gz ZYRONCLCBJGAQF-JTHBVZDNSA-N 0 0 572.906 5.622 1 30 KKEFRN C=CCn1c2ccc(OC)cc2cc([C@H]2c3c(=O)oc4ccccc4c3OC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000103172822 562814928 /nfs/dbraw/zinc/81/49/28/562814928.db2.gz IHCDJWOTYKLVHL-RUZDIDTESA-N 0 0 509.558 5.470 1 30 KKEFRN Cc1c(/N=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000103177738 562815125 /nfs/dbraw/zinc/81/51/25/562815125.db2.gz VICLNEPRWRZONF-WKULSOCRSA-N 0 0 595.828 5.192 1 30 KKEFRN CC1(C)CC(=O)C(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)=C(Nc2cccc(C(F)(F)F)c2)C1 ZINC000103188689 562815592 /nfs/dbraw/zinc/81/55/92/562815592.db2.gz JFHLGZTVCPGDOT-UHFFFAOYSA-N 0 0 506.468 6.179 1 30 KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccc7c8c6c5[C@@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@H]85)[C@]4(O)CC[C@@]3(O)C2=C[C@H]1O ZINC000103188443 562815536 /nfs/dbraw/zinc/81/55/36/562815536.db2.gz NKDIIHTXCWIGFT-BBQSZKIHSA-N 0 0 583.769 5.808 1 30 KKEFRN CC1(C)CC(=O)C(S(=O)(=O)Nc2ccc(Br)cc2)=C(Nc2ccc(Br)cc2)C1 ZINC000103188609 562815570 /nfs/dbraw/zinc/81/55/70/562815570.db2.gz FFWRHXDCBBCCJK-UHFFFAOYSA-N 0 0 528.266 5.666 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2cc(OC)ccc2nc1Cl ZINC000103191601 562815695 /nfs/dbraw/zinc/81/56/95/562815695.db2.gz MSNUSROVRVYLJC-XMMPIXPASA-N 0 0 625.951 6.462 1 30 KKEFRN C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(C#N)cc5s4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103198637 562815980 /nfs/dbraw/zinc/81/59/80/562815980.db2.gz XKMMRMCFRLUVIG-MESAYYPLSA-N 0 0 609.804 6.035 1 30 KKEFRN CO/C=C(/C(=O)OC)c1ccccc1COc1ccccc1C(=O)/C=C/c1cccc(Br)c1 ZINC000103201790 562816094 /nfs/dbraw/zinc/81/60/94/562816094.db2.gz JFZWUHYLTBAZEK-VYJCLQOASA-N 0 0 507.380 6.085 1 30 KKEFRN CCOP(=O)(OCC)O/C(COc1ccc(OP(=O)(OCC)OCC)cc1)=N\N=C1\c2ccccc2NC1=O ZINC000103206242 562816456 /nfs/dbraw/zinc/81/64/56/562816456.db2.gz JLBXHAWBCGKUQS-ROMGYVFFSA-N 0 0 583.471 5.578 1 30 KKEFRN Cc1ccc(/C=N/c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 ZINC000103207338 562816487 /nfs/dbraw/zinc/81/64/87/562816487.db2.gz ULRJEOWVDHNNJZ-OCSSWDANSA-N 0 0 506.566 5.947 1 30 KKEFRN Cc1ccc(-c2csc(N=NCc3cn(-c4ccc(S(N)(=O)=O)cc4)nc3-c3ccccc3)n2)cc1 ZINC000103207610 562816505 /nfs/dbraw/zinc/81/65/05/562816505.db2.gz PGJVBKVTGYXTAN-RWPZCVJISA-N 0 0 514.636 5.065 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1C(F)(F)F ZINC000103211726 562816751 /nfs/dbraw/zinc/81/67/51/562816751.db2.gz UACYPQFVCXFOSU-UHFFFAOYSA-N 0 0 603.996 6.221 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000103212018 562816781 /nfs/dbraw/zinc/81/67/81/562816781.db2.gz IYLWSTZEYSOJID-RUZDIDTESA-N 0 0 584.489 7.605 1 30 KKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000103212013 562816786 /nfs/dbraw/zinc/81/67/86/562816786.db2.gz IYLWSTZEYSOJID-VWLOTQADSA-N 0 0 584.489 7.605 1 30 KKEFRN O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(F)cc1 ZINC000103213638 562816871 /nfs/dbraw/zinc/81/68/71/562816871.db2.gz LAHQEDPXUPQKMH-DEOSSOPVSA-N 0 0 522.536 6.114 1 30 KKEFRN N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(c4ccccc4F)CC3)n2)cc1C(F)(F)F ZINC000103216097 562817088 /nfs/dbraw/zinc/81/70/88/562817088.db2.gz LAXCRJSWYBDICG-UHFFFAOYSA-N 0 0 587.541 5.707 1 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0 0 564.675 5.282 1 30 KKEFRN C/C=C/CC/C(I)=C\CC#CC/C=C\C/C(I)=C\CCCC(=O)OC ZINC000103243359 562819678 /nfs/dbraw/zinc/81/96/78/562819678.db2.gz LVUUHGYSHUJIET-ZRDAHJNUSA-N 0 0 566.261 7.054 1 30 KKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C\c5ccccc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000103264813 562821997 /nfs/dbraw/zinc/82/19/97/562821997.db2.gz VJWPNVXLBYCYHC-NLTNNYFNSA-N 0 0 556.831 9.224 1 30 KKEFRN CCCCCCCCC[C@@H](C(=O)NCc1ccc(OC)cc1)N(C)C(=O)CNC(=O)OCc1ccccc1 ZINC000103270639 562822950 /nfs/dbraw/zinc/82/29/50/562822950.db2.gz BDGBCNPLBJTKHR-MHZLTWQESA-N 0 0 525.690 5.206 1 30 KKEFRN Cc1c2c(nn1-c1ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc1)-c1ccccc1S(=O)(=O)N2C ZINC000103272793 562823063 /nfs/dbraw/zinc/82/30/63/562823063.db2.gz OYFPLBOSSAEWIC-GXDHUFHOSA-N 0 0 524.429 6.189 1 30 KKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)c3cccs3)c(OC)c2)ccc1OC(=O)c1cccs1 ZINC000103274846 562823158 /nfs/dbraw/zinc/82/31/58/562823158.db2.gz IFYHTMBEEIMCQI-MKICQXMISA-N 0 0 588.659 6.520 1 30 KKEFRN O=C(c1ccccc1)N1C(=O)CS/C1=N\S(=O)(=O)c1ccc(N2N=C3c4ccccc4C[C@@H]3[C@H]2c2cccs2)cc1 ZINC000103277011 562823243 /nfs/dbraw/zinc/82/32/43/562823243.db2.gz DRXPULLNWGHZEU-MRFBFNIZSA-N 0 0 598.731 5.347 1 30 KKEFRN COc1ccc(/C=C2\S/C(=N\c3nc(-c4c(C)n(C)n(-c5ccccc5)c4=O)cs3)N(c3ccccc3)C2=O)cc1 ZINC000103281752 562823606 /nfs/dbraw/zinc/82/36/06/562823606.db2.gz DLDONMRKWRCJFN-YHSDVLFMSA-N 0 0 579.707 6.425 1 30 KKEFRN C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000103295738 562824516 /nfs/dbraw/zinc/82/45/16/562824516.db2.gz ZBCLYFLDQQDBLE-RBNDYAJOSA-N 0 0 512.775 6.849 1 30 KKEFRN Cn1c(=O)c(C#N)c(-c2ccc(Cl)cc2)nc1N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000103295850 562824530 /nfs/dbraw/zinc/82/45/30/562824530.db2.gz PVIJWLPTAPUKNB-DEOSSOPVSA-N 0 0 500.389 5.981 1 30 KKEFRN CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=S)Nc1cccc(C(F)(F)F)c1 ZINC000103298480 562824788 /nfs/dbraw/zinc/82/47/88/562824788.db2.gz NOCUONZWVUULHS-BJKOFHAPSA-N 0 0 504.703 7.195 1 30 KKEFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)Nc1ccccc1C#N)CC2 ZINC000103300673 562824977 /nfs/dbraw/zinc/82/49/77/562824977.db2.gz HBGBQRARNUNPMA-FQEVSTJZSA-N 0 0 552.052 5.247 1 30 KKEFRN CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2O/N=C(\C)C(F)(F)F)cc(C(C)(C)C)n1C ZINC000113477017 562826502 /nfs/dbraw/zinc/82/65/02/562826502.db2.gz QSHKMOBEWQMOCQ-IJVMWKRJSA-N 0 0 506.491 6.001 1 30 KKEFRN CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc3cccnc3c1)C2 ZINC000113829161 562826754 /nfs/dbraw/zinc/82/67/54/562826754.db2.gz VFLQFQQOOMTJOP-IBGZPJMESA-N 0 0 545.565 5.205 1 30 KKEFRN O=C(NC[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1)[C@](O)(c1ccccc1)C(F)(F)F ZINC000114404717 562828232 /nfs/dbraw/zinc/82/82/32/562828232.db2.gz CMNNDSPUDJVCNI-WUFINQPMSA-N 0 0 594.502 6.474 1 30 KKEFRN O=C(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F ZINC000115425224 562828882 /nfs/dbraw/zinc/82/88/82/562828882.db2.gz RBBUDHKIYUMXDH-QFIPXVFZSA-N 0 0 518.860 6.490 1 30 KKEFRN O[C@@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@H]1c1cccc(OC(F)(F)F)c1 ZINC000116684892 562829470 /nfs/dbraw/zinc/82/94/70/562829470.db2.gz SUNUUYGPXRDLDI-MBSDFSHPSA-N 0 0 529.452 6.975 1 30 KKEFRN N#Cc1cccc(-c2cccc3c2CC[C@@H](c2cccc(OC(F)(F)C(F)F)c2)N3C[C@@H](O)C(F)(F)F)c1 ZINC000116680945 562829498 /nfs/dbraw/zinc/82/94/98/562829498.db2.gz ZHCGXQXIFZHXAG-LADGPHEKSA-N 0 0 538.463 6.879 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000118042104 562830087 /nfs/dbraw/zinc/83/00/87/562830087.db2.gz PIXOXZZUVRNOQK-OAQYLSRUSA-N 0 0 502.596 6.013 1 30 KKEFRN CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Sc2nc3c(cc(F)c(F)c3F)[nH]2)o1 ZINC000118040546 562830101 /nfs/dbraw/zinc/83/01/01/562830101.db2.gz RFCYJLIYROYRBL-QGZVFWFLSA-N 0 0 528.512 5.794 1 30 KKEFRN CCCCO/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921412 562830950 /nfs/dbraw/zinc/83/09/50/562830950.db2.gz UKDLLDRLBOEFIB-UTVUPCPKSA-N 0 0 599.809 6.919 1 30 KKEFRN 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(N)=O ZINC000137026124 562831309 /nfs/dbraw/zinc/83/13/09/562831309.db2.gz UPHUTLCHPOGZHQ-BCDBGHSCSA-N 0 0 511.747 6.240 1 30 KKEFRN CC(=O)N1Cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C(C)(C)C1 ZINC000143599173 562835223 /nfs/dbraw/zinc/83/52/23/562835223.db2.gz RWHROOHKBUGCOV-UHFFFAOYSA-N 0 0 509.654 5.225 1 30 KKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[C@H](F)C3)nc21 ZINC000147164867 562839194 /nfs/dbraw/zinc/83/91/94/562839194.db2.gz VMVWUZUEZLINSS-FQEVSTJZSA-N 0 0 510.577 5.074 1 30 KKEFRN Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(NC(C)C)nc1 ZINC000150212261 562843012 /nfs/dbraw/zinc/84/30/12/562843012.db2.gz NWKWHXIHUAKLBG-UHFFFAOYSA-N 0 0 513.617 5.744 1 30 KKEFRN CCc1cc(C)c(NC(=O)c2ccc(NC(C)C)nc2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150260307 562843019 /nfs/dbraw/zinc/84/30/19/562843019.db2.gz YYJRKIUTIYIRKT-UHFFFAOYSA-N 0 0 527.644 5.998 1 30 KKEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)(C)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000150534394 562843882 /nfs/dbraw/zinc/84/38/82/562843882.db2.gz VZQWGPVSDLIGLR-WARQTUBJSA-N 0 0 636.623 7.137 1 30 KKEFRN Cc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1 ZINC000150535858 562843936 /nfs/dbraw/zinc/84/39/36/562843936.db2.gz SLRUKOOLECYYPS-SUOUTXFWSA-N 0 0 724.710 7.343 1 30 KKEFRN C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(OCC)OCC ZINC000150551935 562844620 /nfs/dbraw/zinc/84/46/20/562844620.db2.gz SHRDPIGFOFXZBS-IHMZRLABSA-N 0 0 744.867 6.286 1 30 KKEFRN CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(Cl)ccc2nc1Cl ZINC000150571630 562845127 /nfs/dbraw/zinc/84/51/27/562845127.db2.gz CVNKLBXLKRQBRY-QHCPKHFHSA-N 0 0 630.370 7.107 1 30 KKEFRN O=c1c2c(C(F)(F)F)cc(-c3ccccc3)nc2ncn1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000150574680 562845253 /nfs/dbraw/zinc/84/52/53/562845253.db2.gz JXCIIXJYTKUKPC-UHFFFAOYSA-N 0 0 818.410 8.517 1 30 KKEFRN CC(=O)NCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C ZINC000150582225 562845533 /nfs/dbraw/zinc/84/55/33/562845533.db2.gz DIPKEPMSUHQPFY-UHFFFAOYSA-N 0 0 661.356 5.786 1 30 KKEFRN COc1ccc(/C=N/c2ccc(-n3c(=O)c4cc(Br)ccc4nc3Cc3ccccc3Nc3c(Cl)cccc3Cl)cc2)c(O)c1 ZINC000150588116 562845962 /nfs/dbraw/zinc/84/59/62/562845962.db2.gz OOJCPBHRIZJFTM-JOXMEQDKSA-N 0 0 700.420 9.254 1 30 KKEFRN O=c1c2cc(Br)ccc2nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)n1-c1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000150588615 562846024 /nfs/dbraw/zinc/84/60/24/562846024.db2.gz CVLIAZZDRHWVII-JOXMEQDKSA-N 0 0 688.840 10.193 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H]2C[C@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000150591140 562846210 /nfs/dbraw/zinc/84/62/10/562846210.db2.gz NVAZDXQITLQGFH-UKRPZDILSA-N 0 0 640.742 10.029 1 30 KKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H]2C[C@H](c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)C(=O)O1 ZINC000150591132 562846236 /nfs/dbraw/zinc/84/62/36/562846236.db2.gz NVAZDXQITLQGFH-HKHUUFBISA-N 0 0 640.742 10.029 1 30 KKEFRN O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)Cc5ccccc5)oc4c3)cc2o1 ZINC000150598871 562846915 /nfs/dbraw/zinc/84/69/15/562846915.db2.gz QGCCPBDSTYNKDE-HEVIKAOCSA-N 0 0 634.736 7.181 1 30 KKEFRN CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4oc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc4c3)ccc2o1)c1ccccc1 ZINC000150598867 562846925 /nfs/dbraw/zinc/84/69/25/562846925.db2.gz VBTYYXGXPNVIIP-JEGXQRANSA-N 0 0 720.874 7.302 1 30 KKEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O ZINC000150600889 562847190 /nfs/dbraw/zinc/84/71/90/562847190.db2.gz UOSPDCCHYAAQQR-VJCJJRMUSA-N 0 0 684.834 5.848 1 30 KKEFRN C[C@H](C(=O)NCCCNC1=CC(=O)C(NCCCNC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000150607675 562848107 /nfs/dbraw/zinc/84/81/07/562848107.db2.gz ULYGZQJSGMQCKG-NSOVKSMOSA-N 0 0 704.818 6.317 1 30 KKEFRN CCCC(=NOCc1ccccc1)C1C(=O)CC(c2cccc(C3CC(=O)C(C(CCC)=NOCc4ccccc4)C(=O)C3)c2)CC1=O ZINC000150609724 562848278 /nfs/dbraw/zinc/84/82/78/562848278.db2.gz DAEPYTFTNDUXKV-FRYGMHNYSA-N 0 0 648.800 8.950 1 30 KKEFRN CCCCCCC[C@H]1[C@@H](CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000150610729 562848384 /nfs/dbraw/zinc/84/83/84/562848384.db2.gz XVZZSRVIPPWEJZ-XOZQGGGZSA-N 0 0 665.849 5.899 1 30 KKEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(Cl)cc3)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150611418 562848451 /nfs/dbraw/zinc/84/84/51/562848451.db2.gz ILXNNUYOHQCYAD-MESWMFPFSA-N 0 0 668.197 5.572 1 30 KKEFRN COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c2sc3c(c2C#N)C=C(/C=C/c2c(C)nn(-c4ccccc4)c2Cl)CC3(C)C)cc1O ZINC000150613020 562848625 /nfs/dbraw/zinc/84/86/25/562848625.db2.gz DONCCDICZIADJV-CNEDMFOHSA-N 0 0 758.127 10.102 1 30 KKEFRN COc1ccc(/N=C2\S/C(=N\C(=N\c3ccccc3)SCc3ccccc3)N(c3ccccc3)\C2=N/c2ccc(OC)cc2)cc1 ZINC000150613190 562848670 /nfs/dbraw/zinc/84/86/70/562848670.db2.gz OZGSLLJSNBWCJV-QWWGNAQQSA-N 0 0 641.822 9.695 1 30 KKEFRN CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccccc3)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160850615 562849070 /nfs/dbraw/zinc/84/90/70/562849070.db2.gz WOJQJOZNPUAJTM-AMHHUXRZSA-N 0 0 660.705 5.736 1 30 KKEFRN C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000165124139 562849843 /nfs/dbraw/zinc/84/98/43/562849843.db2.gz LOAUOKWVGGODSI-PVLHBDHTSA-N 0 0 578.153 6.250 1 30 KKEFRN C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000165114988 562849857 /nfs/dbraw/zinc/84/98/57/562849857.db2.gz NXBDTIZSKZYBRI-PJISXUAISA-N 0 0 561.698 5.735 1 30 KKEFRN C#C[C@@]1(OC(=O)CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000169297846 562852619 /nfs/dbraw/zinc/85/26/19/562852619.db2.gz IOPIYTGVGLFVCI-JKAMCJCUSA-N 0 0 736.006 9.632 1 30 KKEFRN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO ZINC000169303426 562853194 /nfs/dbraw/zinc/85/31/94/562853194.db2.gz VJIZUSRNHDZCJF-QHKNHCAJSA-N 0 0 593.753 5.356 1 30 KKEFRN O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)CN(c1ccccc1)c1ccccc1 ZINC000169307356 562853784 /nfs/dbraw/zinc/85/37/84/562853784.db2.gz MNVIGMILGRGUTB-BWLGKDIESA-N 0 0 505.643 6.490 1 30 KKEFRN Clc1ccc(NC(=NCCCNc2ccnc3cc(Cl)ccc32)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 ZINC000169307710 562853927 /nfs/dbraw/zinc/85/39/27/562853927.db2.gz KZSQPRMLGZIJLH-UHFFFAOYSA-N 0 0 625.387 9.832 1 30 KKEFRN CC(C)C1C(=O)C(=O)C2=CC3=C(CCC4=C5CC6C(=O)C(=O)[C@H](C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C ZINC000169309058 562854223 /nfs/dbraw/zinc/85/42/23/562854223.db2.gz VOGUQGKZIRVTPC-DXUFHKGRSA-N 0 0 660.848 6.674 1 30 KKEFRN COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(=NCCNc2ccnc3cc(Cl)ccc32)Nc2cccc(Cl)c2)cc1 ZINC000169309608 562854380 /nfs/dbraw/zinc/85/43/80/562854380.db2.gz CXQKWEISFMYMKG-BSYVCWPDSA-N 0 0 640.571 8.712 1 30 KKEFRN N#Cc1c(N)nc(SCc2csc(-c3ccc(Br)cc3)n2)nc1-c1ccc2c(c1)OCO2 ZINC000169312312 562855324 /nfs/dbraw/zinc/85/53/24/562855324.db2.gz OONFVULEGKOWQT-UHFFFAOYSA-N 0 0 524.425 5.504 1 30 KKEFRN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 ZINC000169309762 562854479 /nfs/dbraw/zinc/85/44/79/562854479.db2.gz XLLASIUDZULXQN-NDEPHWFRSA-N 0 0 597.119 6.000 1 30 KKEFRN COc1ccc(Oc2ccc(NC(=NCCCCNc3ccnc4cc(Cl)ccc43)Nc3cccc(Cl)c3)cc2)cc1 ZINC000169309954 562854599 /nfs/dbraw/zinc/85/45/99/562854599.db2.gz WMIQXCKNTIOUGV-UHFFFAOYSA-N 0 0 600.550 8.924 1 30 KKEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310763 562854978 /nfs/dbraw/zinc/85/49/78/562854978.db2.gz VCSOFIPCXSJEMQ-NDEPHWFRSA-N 0 0 584.105 5.386 1 30 KKEFRN C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@H](c1ccccc1F)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000169311528 562855202 /nfs/dbraw/zinc/85/52/02/562855202.db2.gz WKRARQQHTGIAMB-AFAPLQBVSA-N 0 0 601.653 5.908 1 30 KKEFRN Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc4c(ccn4C)c3)c3c2C=CC(C)(C)O3)cc1 ZINC000169311876 562855227 /nfs/dbraw/zinc/85/52/27/562855227.db2.gz YACFJAAHOKCLQS-MDWZMJQESA-N 0 0 513.615 6.335 1 30 KKEFRN N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OC(F)(F)F)cc1 ZINC000169312297 562855298 /nfs/dbraw/zinc/85/52/98/562855298.db2.gz HEXUMOHREKBWGB-UHFFFAOYSA-N 0 0 519.961 6.565 1 30 KKEFRN N#Cc1c(N)nc(SCc2csc(-c3ccc(I)cc3)n2)nc1-c1ccc2c(c1)OCO2 ZINC000169312313 562855328 /nfs/dbraw/zinc/85/53/28/562855328.db2.gz JUYJYMJIYNUBGQ-UHFFFAOYSA-N 0 0 571.425 5.347 1 30 KKEFRN O=C(N[C@H](CS)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 ZINC000169312877 562855501 /nfs/dbraw/zinc/85/55/01/562855501.db2.gz VSHPBAZOGNDQRV-PCOPNOGXSA-N 0 0 611.208 5.729 1 30 KKEFRN O[C@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(SC(F)(F)F)c1)C(F)(F)F ZINC000169315452 562855796 /nfs/dbraw/zinc/85/57/96/562855796.db2.gz JZTMYKFJTDPAKC-NHCUHLMSSA-N 0 0 583.472 7.727 1 30 KKEFRN CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1 ZINC000169321693 562856742 /nfs/dbraw/zinc/85/67/42/562856742.db2.gz GDODEEQNDSBFEM-UHFFFAOYSA-N 0 0 571.656 6.605 1 30 KKEFRN C=C(C)[C@H]1C(=O)c2c3c(cc4c2[C@@H]1C1=C4C[C@@H]2CC[C@H]4[C@](C)(/C=C/C=C(\C)C(=O)NC)[C@@H](OC(C)=O)CC[C@]4(C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@@H]1[C@@H]3O ZINC000169324026 562857294 /nfs/dbraw/zinc/85/72/94/562857294.db2.gz JJUWSIHHNQAFEQ-IRZURHGDSA-N 0 0 733.990 8.983 1 30 KKEFRN CCCCCCCc1ccc(C(=O)NCCn2cc(Cc3c(Br)[nH]c4ccccc43)nn2)cc1 ZINC000169328199 562858300 /nfs/dbraw/zinc/85/83/00/562858300.db2.gz YFDDOBJAUCASFQ-UHFFFAOYSA-N 0 0 522.491 6.056 1 30 KKEFRN CCCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@@H]3[C@H](Oc4nc(=N)ccn43)[C@@H]2OC(=O)c2ccc(OCCCCCCCC)cc2)cc1 ZINC000169329005 562858434 /nfs/dbraw/zinc/85/84/34/562858434.db2.gz UBAQAKMGUXPXJV-DCZZOZOESA-N 0 0 689.850 7.582 1 30 KKEFRN COc1ccc(CNC(=O)c2cc3c(c(-c4cccc(-c5cccc(C#N)c5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)cc1 ZINC000169340200 562860602 /nfs/dbraw/zinc/86/06/02/562860602.db2.gz NEVKZQRLDPRUMB-JCFUSDQVSA-N 0 0 608.764 5.927 1 30 KKEFRN Cc1cccc(CNC(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2C(=O)OC(CO)=C2[O-])c1 ZINC000169342500 562861044 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CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 ZINC000198517563 562872768 /nfs/dbraw/zinc/87/27/68/562872768.db2.gz UJKOQXXQULEAKZ-HIFONGIFSA-N 0 0 807.749 8.558 1 30 KKEFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4cccc(-c5ccc(C#N)c(F)c5)c4)o3)nc2s1 ZINC000205762848 562875916 /nfs/dbraw/zinc/87/59/16/562875916.db2.gz UWNZCZNHUPLBBY-UHFFFAOYSA-N 0 0 526.549 6.478 1 30 KKEFRN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21 ZINC000209484597 562876856 /nfs/dbraw/zinc/87/68/56/562876856.db2.gz PKQBGWDNBVWQDJ-QJTMEEEXSA-N 0 0 644.616 6.539 1 30 KKEFRN Cc1ccc(Cn2cc(CSc3nc(Nc4ccccc4Cl)c(C#N)c(-c4ccccc4)n3)nn2)cc1 ZINC000212152228 562877134 /nfs/dbraw/zinc/87/71/34/562877134.db2.gz AIKSGSOFQLVPSY-UHFFFAOYSA-N 0 0 524.053 6.653 1 30 KKEFRN C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCC(C)(C)C)nc5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217581582 562877614 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ZINC000653745023 562910289 /nfs/dbraw/zinc/91/02/89/562910289.db2.gz POSSZXQHJQCUER-QZZCECCHSA-N 0 0 782.908 11.974 1 30 KKEFRN CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)c1 ZINC000653757080 562910988 /nfs/dbraw/zinc/91/09/88/562910988.db2.gz JVMAHNUVIQGWMZ-XWIKPOQUSA-N 0 0 608.845 7.152 1 30 KKEFRN CCCCCCCC[C@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000653781543 562912145 /nfs/dbraw/zinc/91/21/45/562912145.db2.gz CZGCEDSBPRAIMX-UHSQPCAPSA-N 0 0 535.791 7.163 1 30 KKEFRN CCCCCCCC[C@@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](CC(C)C)C(=O)OC ZINC000653781533 562912148 /nfs/dbraw/zinc/91/21/48/562912148.db2.gz CPOFZFRDBDAXQY-DQEYMECFSA-N 0 0 515.801 6.837 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(COC(=O)NCCCCCC)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 ZINC000653785031 562912348 /nfs/dbraw/zinc/91/23/48/562912348.db2.gz XMDIFKTTWYHQFQ-VJBSNJLKSA-N 0 0 567.899 9.520 1 30 KKEFRN CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000653793705 562912800 /nfs/dbraw/zinc/91/28/00/562912800.db2.gz XYSULCHOWIQAMZ-NDEPHWFRSA-N 0 0 520.718 5.978 1 30 KKEFRN CCCCCCCC[C@H](CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1c[nH]cn1 ZINC000653796575 562913173 /nfs/dbraw/zinc/91/31/73/562913173.db2.gz FSDYFPQUTSURIM-GJZUVCINSA-N 0 0 525.756 5.886 1 30 KKEFRN COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)C=C3Sc4ccccc4N3[C@@H]2c2ccc(O)cc2)ccc1O ZINC000653807512 562913705 /nfs/dbraw/zinc/91/37/05/562913705.db2.gz IDTJHDZXNFEVHY-ZAMWOHFISA-N 0 0 603.696 7.622 1 30 KKEFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1 ZINC000653821709 562914136 /nfs/dbraw/zinc/91/41/36/562914136.db2.gz VUCAOBMPSJTWFL-XMMPIXPASA-N 0 0 634.512 5.936 1 30 KKEFRN CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1 ZINC000653821714 562914137 /nfs/dbraw/zinc/91/41/37/562914137.db2.gz 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SUIJXIOFKCXCHC-ZSNJKBEMSA-N 0 0 530.031 7.863 1 30 KKEFRN COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1OC ZINC000653850984 562915562 /nfs/dbraw/zinc/91/55/62/562915562.db2.gz MIVBGSSKFSCXAV-YUAYGMJFSA-N 0 0 512.602 6.511 1 30 KKEFRN O[C@H](CN1C[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cc(OC(F)(F)F)ccc21)C(F)(F)F ZINC000653859651 562915908 /nfs/dbraw/zinc/91/59/08/562915908.db2.gz HWAIBXDGGCLWIQ-PKTZIBPZSA-N 0 0 565.432 6.756 1 30 KKEFRN C[C@H](O)CN1C[C@](Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccc(C(F)(F)F)cc21 ZINC000653861741 562916025 /nfs/dbraw/zinc/91/60/25/562916025.db2.gz HAWSUMNCBOFWDI-UPCLLVRISA-N 0 0 579.459 7.232 1 30 KKEFRN CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc(Cl)cc1Cl ZINC000653863981 562916095 /nfs/dbraw/zinc/91/60/95/562916095.db2.gz SWRRTALCKXMXNQ-XJECJHNESA-N 0 0 624.956 6.854 1 30 KKEFRN CCCCCCCCCC[NH2+][C@H](c1cc(Br)ccc1O)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653864013 562916112 /nfs/dbraw/zinc/91/61/12/562916112.db2.gz CFJNUDIVPMUIBJ-XMMPIXPASA-N 0 0 514.460 6.817 1 30 KKEFRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(OC)cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653882128 562916752 /nfs/dbraw/zinc/91/67/52/562916752.db2.gz ILPUMPZNKGAZNB-GTQLOLIKSA-N 0 0 525.653 5.030 1 30 KKEFRN NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1 ZINC000653883163 562916921 /nfs/dbraw/zinc/91/69/21/562916921.db2.gz SHVVVMSMELBKDU-VKVKMMGJSA-N 0 0 637.530 6.169 1 30 KKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccc(C(=O)/C=C/c7ccc(Br)cc7)cc6)nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653899378 562917502 /nfs/dbraw/zinc/91/75/02/562917502.db2.gz LKJRXUHWTHTRLG-OYKZHKEISA-N 0 0 712.685 7.959 1 30 KKEFRN COc1cc(-c2nn(-c3ccccc3)cc2C(=O)C=CNc2ccc(C(F)(F)F)cc2)cc(OC)c1OC ZINC000653901882 562917532 /nfs/dbraw/zinc/91/75/32/562917532.db2.gz ZUIUTXSNFMDQQD-YPKPFQOOSA-N 0 0 523.511 6.392 1 30 KKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)/C=C/c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653909271 562917642 /nfs/dbraw/zinc/91/76/42/562917642.db2.gz SLFJCJQVBPYUBH-YMQJHZQTSA-N 0 0 604.872 7.940 1 30 KKEFRN C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCc4cccc5c4CC[C@@H]4CCC[C@]54[C@H]4c5cc6cc(ccc6cc5C=C[C@@H]4O)C[C@]13C)[C@]2(O)OC ZINC000085546146 565140946 /nfs/dbraw/zinc/14/09/46/565140946.db2.gz QYMKNBLWNDJIMO-HLDQXSNOSA-N 0 0 630.825 6.579 1 30 biogenic,in-vitro KKEFRN C=C(/C=C/C=C(/CO)[C@H]1C[C@H]2CCC[C@@]3(O)CCC(=C(C)C(=O)Cc4cccc5c4CC(=O)N[C@H]5N)[C@@H](CCCO)[C@@]23[C@@H]1O)CCC=C(C)C ZINC000085567088 565141780 /nfs/dbraw/zinc/14/17/80/565141780.db2.gz WNHAADWBDITQLN-XPFFIQSVSA-N 0 0 686.934 5.603 1 30 biogenic,in-vitro KKEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2CC1(c2cc(N)nc(-c3ccnc(N)c3)c2)CCCC1 ZINC000085593975 565150518 /nfs/dbraw/zinc/15/05/18/565150518.db2.gz RYHAGKZUAFOKPM-GISZOUCSSA-N 0 0 666.775 6.209 1 30 biogenic,in-vitro KKEFRN CCCCCNc1cc(-c2cc(CC[C@H]3O[C@@]3(C)C(=O)O[C@@H]3Cc4c(cc5oc(C)cc(O)c-5c4=O)OC3(C)C)cc(N)n2)ccn1 ZINC000085594030 565150543 /nfs/dbraw/zinc/15/05/43/565150543.db2.gz FROOKVCBOSIEMF-DFNFTQNPSA-N 0 0 642.753 5.864 1 30 biogenic,in-vitro KKEFRN C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3c4ccc(C(N)N)cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629733 565162065 /nfs/dbraw/zinc/16/20/65/565162065.db2.gz VRQCVFSXVMIEHK-HWBKEQORSA-N 0 0 692.877 6.716 1 30 biogenic,in-vitro KKEFRN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](OCCO)CCCC1 ZINC000085631948 565165896 /nfs/dbraw/zinc/16/58/96/565165896.db2.gz VKLHFSAGYCIYBS-SEXJYUTKSA-N 0 0 602.796 5.560 1 30 biogenic,in-vitro KKEFRN CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1 ZINC000085631890 565165932 /nfs/dbraw/zinc/16/59/32/565165932.db2.gz NPKGETMVTNQRTF-CNRWRUOUSA-N 0 0 626.818 5.897 1 30 biogenic,in-vitro KKEFRN CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C1=C2OC(C)(C)C=C1 ZINC000014684033 571719822 /nfs/dbraw/zinc/71/98/22/571719822.db2.gz FSQFBVMRHUNWAT-NUUAREAFSA-N 0 0 534.781 8.440 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840621 571745419 /nfs/dbraw/zinc/74/54/19/571745419.db2.gz QEQAJJJSRGAOOG-XMMPIXPASA-N 0 0 509.665 6.025 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165348 571760276 /nfs/dbraw/zinc/76/02/76/571760276.db2.gz LKQYAECRDPDYTP-RASRKNKNSA-N 0 0 535.703 6.581 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165378 571760292 /nfs/dbraw/zinc/76/02/92/571760292.db2.gz NCPDMAXNVQCUIZ-YLUWWHAYSA-N 0 0 563.757 7.361 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165340 571760365 /nfs/dbraw/zinc/76/03/65/571760365.db2.gz DGAUETYRWFLGRT-OPSAWKISSA-N 0 0 507.649 5.801 1 30 endogenous,in-man KKEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O ZINC000059721091 571770933 /nfs/dbraw/zinc/77/09/33/571770933.db2.gz KCFAADIKGBVBFW-OXRLFZNBSA-N 0 0 568.718 6.617 1 30 endogenous,in-man KKEFRN CCCCCCCC/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC ZINC000095625382 571799220 /nfs/dbraw/zinc/79/92/20/571799220.db2.gz BTMQZPSXHCHNPR-MUDDQLOQSA-N 0 0 510.800 8.612 1 30 endogenous,in-man KKEFRN C=C(C)[C@H]1O[C@@H]2CC[C@@]3(C)[C@]4(C)c5[nH]c6cc7c(cc6c5C[C@H]4CC[C@@]3(O)C2=C[C@@H]1O)[C@@H](O)[C@@H]1C7=CC(C)(C)OC1(C)C ZINC000100773699 571818466 /nfs/dbraw/zinc/81/84/66/571818466.db2.gz FYYNBFCZCKFSKS-YBNJZHJPSA-N 0 0 585.785 6.188 1 30 endogenous,in-man KKEFRN CC(=O)O[C@H]1C[C@@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@@H](O)[C@@]12C=O ZINC000100777754 571825252 /nfs/dbraw/zinc/82/52/52/571825252.db2.gz RVLOLIBRTUMCPC-DRRWSEBDSA-N 0 0 514.747 5.860 1 30 endogenous,in-man KKEFRN C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@]4(C)c5[nH]c6cc7c(cc6c5C[C@H]4CC[C@@]3(O)C2=C[C@@H]1O)C[C@@H]1C7=CC(C)(C)OC1(C)C ZINC000100783903 571840989 /nfs/dbraw/zinc/84/09/89/571840989.db2.gz HVLXXQDJGPKVMK-JZZSPLAKSA-N 0 0 569.786 6.697 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000040164348 574410949 /nfs/dbraw/zinc/41/09/49/574410949.db2.gz OTHWKRBAHPOBSP-DFPHIAEBSA-N 0 0 566.870 10.467 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@]12C=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]1(C)C[C@H]2OC(=O)c1c(C)cc(O)cc1O ZINC000085599982 574411202 /nfs/dbraw/zinc/41/12/02/574411202.db2.gz SFZLJVNEGHGCDQ-JMUGSSTBSA-N 0 0 610.876 9.727 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)\C=C\C(=O)[C@@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085881661 574411451 /nfs/dbraw/zinc/41/14/51/574411451.db2.gz ITZNDVRDABSNRE-BKLSJETLSA-N 0 0 568.886 10.836 1 30 endogenous,in-man KKEFRN C=C1C=CCC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085953148 574411556 /nfs/dbraw/zinc/41/15/56/574411556.db2.gz BYJIOUBZISYXSQ-QKZKWIQSSA-N 0 0 566.870 10.323 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C ZINC000095619494 574411719 /nfs/dbraw/zinc/41/17/19/574411719.db2.gz QAILMWKAKHIIHL-WGMQFKNYSA-N 0 0 600.884 9.018 1 30 endogenous,in-man KKEFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000100359645 574411863 /nfs/dbraw/zinc/41/18/63/574411863.db2.gz IMFOMPZKWQBDLQ-DXDMHNJWSA-N 0 0 564.854 10.676 1 30 endogenous,in-man KKEFRN CCCCCCC[C@H](O)[C@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781653 574412362 /nfs/dbraw/zinc/41/23/62/574412362.db2.gz WYLPUBYVBIPLKH-GDHMPRGOSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN CCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCCCCCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 ZINC000100781650 574412365 /nfs/dbraw/zinc/41/23/65/574412365.db2.gz WYLPUBYVBIPLKH-QQVBRSPGSA-N 0 0 568.836 6.281 1 30 endogenous,in-man KKEFRN CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043366029 717128921 /nfs/dbraw/zinc/12/89/21/717128921.db2.gz DQVVTLBQEYIFRI-FTJBHMTQSA-O 0 0 508.701 6.829 1 30 KKEFRN CCCCCCCCCCCCCCCC[C@H](C)COC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000065731370 717132433 /nfs/dbraw/zinc/13/24/33/717132433.db2.gz CIVAIADZNGBFHP-LMSSTIIKSA-O 0 0 566.781 7.282 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC ZINC000085604081 717136961 /nfs/dbraw/zinc/13/69/61/717136961.db2.gz GJOJUVBYCFSGJT-HHHXNRCGSA-O 0 0 580.764 6.953 1 30 in-vitro KKEFRN CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102189226 717145482 /nfs/dbraw/zinc/14/54/82/717145482.db2.gz GGOZGVRQDWXUCH-SJLUARHESA-O 0 0 550.738 7.160 1 30 KKEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102188571 717145483 /nfs/dbraw/zinc/14/54/83/717145483.db2.gz PVODPSJSZFZOGP-HHHXNRCGSA-O 0 0 580.764 6.953 1 30 KKEFRN CCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000139028573 717152119 /nfs/dbraw/zinc/15/21/19/717152119.db2.gz NYFGVUCTLCDUFF-IFBBJGJLSA-O 0 0 510.673 5.086 1 30 KKEFRN